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 1s59_1_D DATA FIRST_RESID 79 DATA SEQUENCE SMEDVEETYI MVKPDGIQRG LVGEIISRFE KKGFKLIGLK MFQCPKELAE DATA SEQUENCE EHYKDLSAKS FFPNLIEYIT SGPVVCMAWE GVGVVASARK LIGKTDPLQA DATA SEQUENCE EPGTIRGDLA VQTGRNIVHG SDSPENGKRE IGLWFKEGEL CKWDSALATW DATA SEQUENCE LRE 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 79 S HA 0.000 nan 4.470 nan 0.000 0.327 79 S C 0.000 174.582 174.600 -0.030 0.000 1.055 79 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 79 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 80 M N 3.954 123.541 119.600 -0.022 0.000 2.181 80 M HA 0.512 4.992 4.480 -0.001 0.000 0.323 80 M C -1.154 175.139 176.300 -0.012 0.000 1.004 80 M CA -0.189 55.100 55.300 -0.018 0.000 0.941 80 M CB 1.728 34.318 32.600 -0.017 0.000 1.579 80 M HN 0.643 nan 8.290 nan 0.000 0.427 81 E N 2.809 123.003 120.200 -0.009 0.000 2.539 81 E HA 0.120 4.469 4.350 -0.001 0.000 0.332 81 E C -1.615 174.985 176.600 0.001 0.000 0.910 81 E CA -0.907 55.492 56.400 -0.002 0.000 0.785 81 E CB 0.900 30.602 29.700 0.004 0.000 1.406 81 E HN 0.753 nan 8.360 nan 0.000 0.391 82 D N 2.259 122.659 120.400 -0.001 0.000 2.703 82 D HA -0.075 4.565 4.640 -0.001 0.000 0.225 82 D C 0.207 176.510 176.300 0.005 0.000 1.119 82 D CA 0.130 54.129 54.000 -0.002 0.000 0.845 82 D CB 0.979 41.777 40.800 -0.002 0.000 1.182 82 D HN 0.209 nan 8.370 nan 0.000 0.493 83 V N 1.366 121.279 119.914 -0.001 0.000 2.348 83 V HA 0.281 4.400 4.120 -0.001 0.000 0.270 83 V C 0.704 176.794 176.094 -0.006 0.000 1.037 83 V CA -0.930 61.374 62.300 0.006 0.000 0.872 83 V CB 0.341 32.160 31.823 -0.006 0.000 1.002 83 V HN 0.636 nan 8.190 nan 0.000 0.464 84 E N 3.835 124.032 120.200 -0.005 0.000 2.351 84 E HA 0.608 4.957 4.350 -0.001 0.000 0.255 84 E C -0.758 175.822 176.600 -0.033 0.000 1.188 84 E CA -0.890 55.500 56.400 -0.018 0.000 0.940 84 E CB 1.406 31.096 29.700 -0.017 0.000 1.094 84 E HN 0.755 nan 8.360 nan 0.000 0.474 85 E N -0.179 120.003 120.200 -0.030 0.000 2.256 85 E HA 0.368 4.718 4.350 -0.001 0.000 0.267 85 E C -1.190 175.401 176.600 -0.017 0.000 0.892 85 E CA -0.802 55.579 56.400 -0.032 0.000 0.775 85 E CB 2.358 32.038 29.700 -0.032 0.000 1.207 85 E HN 0.424 nan 8.360 nan 0.000 0.420 86 T N 1.285 115.830 114.554 -0.015 0.000 2.912 86 T HA 0.278 4.628 4.350 -0.001 0.000 0.299 86 T C -1.828 172.919 174.700 0.080 0.000 1.052 86 T CA -0.574 61.528 62.100 0.002 0.000 0.996 86 T CB 0.621 69.425 68.868 -0.107 0.000 1.070 86 T HN 0.414 nan 8.240 nan 0.000 0.465 87 Y N 5.485 125.786 120.300 0.002 0.000 2.313 87 Y HA 0.699 5.249 4.550 -0.001 0.000 0.332 87 Y C -0.747 175.132 175.900 -0.034 0.000 1.071 87 Y CA -1.143 56.982 58.100 0.042 0.000 1.169 87 Y CB 0.415 38.933 38.460 0.097 0.000 1.192 87 Y HN 0.548 nan 8.280 nan 0.000 0.487 88 I N 8.293 128.508 120.570 -0.592 0.000 2.498 88 I HA 0.393 4.563 4.170 -0.001 0.000 0.290 88 I C -0.829 174.828 176.117 -0.766 0.000 1.032 88 I CA -0.861 60.101 61.300 -0.563 0.000 1.073 88 I CB 1.944 39.721 38.000 -0.372 0.000 1.251 88 I HN 0.644 nan 8.210 nan 0.000 0.426 89 M N 7.004 126.247 119.600 -0.596 0.000 2.259 89 M HA 0.503 4.982 4.480 -0.001 0.000 0.304 89 M C -1.690 174.506 176.300 -0.174 0.000 1.019 89 M CA -0.635 54.370 55.300 -0.492 0.000 0.922 89 M CB 1.918 34.127 32.600 -0.651 0.000 1.600 89 M HN 0.276 nan 8.290 nan 0.000 0.433 90 V N 5.601 125.455 119.914 -0.099 0.000 2.461 90 V HA 0.307 4.427 4.120 -0.001 0.000 0.275 90 V C 0.200 176.284 176.094 -0.018 0.000 1.047 90 V CA -0.429 61.865 62.300 -0.011 0.000 0.955 90 V CB 0.934 32.773 31.823 0.027 0.000 0.988 90 V HN 0.854 nan 8.190 nan 0.000 0.471 91 K N 5.229 125.639 120.400 0.017 0.000 2.117 91 K HA 0.291 4.611 4.320 -0.001 0.000 0.240 91 K C -1.628 174.959 176.600 -0.020 0.000 1.031 91 K CA -1.441 54.845 56.287 -0.003 0.000 0.909 91 K CB 0.276 32.825 32.500 0.083 0.000 1.097 91 K HN 0.252 nan 8.250 nan 0.000 0.492 92 P HA -0.282 nan 4.420 nan 0.000 0.217 92 P C 0.584 177.901 177.300 0.029 0.000 1.162 92 P CA 1.756 64.801 63.100 -0.092 0.000 0.901 92 P CB 0.020 31.562 31.700 -0.262 0.000 0.793 93 D N -1.036 119.440 120.400 0.128 0.000 2.123 93 D HA -0.136 4.504 4.640 -0.001 0.000 0.196 93 D C 2.260 178.614 176.300 0.089 0.000 0.992 93 D CA 1.891 55.978 54.000 0.147 0.000 0.833 93 D CB -1.714 39.212 40.800 0.209 0.000 0.954 93 D HN 0.184 nan 8.370 nan 0.000 0.455 94 G N 0.935 109.785 108.800 0.083 0.000 2.469 94 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.220 94 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.220 94 G C 1.634 176.564 174.900 0.049 0.000 1.136 94 G CA 1.010 46.147 45.100 0.061 0.000 0.759 94 G HN 0.232 nan 8.290 nan 0.000 0.562 95 I N 0.509 121.104 120.570 0.043 0.000 2.193 95 I HA -0.093 4.076 4.170 -0.001 0.000 0.240 95 I C 2.808 178.946 176.117 0.036 0.000 1.084 95 I CA 0.769 62.091 61.300 0.036 0.000 1.365 95 I CB -1.398 36.619 38.000 0.028 0.000 1.064 95 I HN 0.195 nan 8.210 nan 0.000 0.410 96 Q N 0.920 120.743 119.800 0.038 0.000 2.152 96 Q HA -0.181 4.158 4.340 -0.001 0.000 0.206 96 Q C 2.168 178.189 176.000 0.035 0.000 0.985 96 Q CA 1.419 57.244 55.803 0.037 0.000 0.863 96 Q CB -0.334 28.432 28.738 0.047 0.000 0.904 96 Q HN 0.552 nan 8.270 nan 0.000 0.422 97 R N -0.713 119.810 120.500 0.038 0.000 2.310 97 R HA 0.135 4.475 4.340 -0.001 0.000 0.202 97 R C 0.787 177.105 176.300 0.029 0.000 0.933 97 R CA 0.470 56.589 56.100 0.032 0.000 1.054 97 R CB 0.270 30.591 30.300 0.034 0.000 0.985 97 R HN 0.283 nan 8.270 nan 0.000 0.489 98 G N 1.678 110.496 108.800 0.031 0.000 2.314 98 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.292 98 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.292 98 G C 0.264 175.183 174.900 0.031 0.000 1.059 98 G CA -0.085 45.033 45.100 0.030 0.000 0.982 98 G HN 0.323 nan 8.290 nan 0.000 0.505 99 L N -0.585 120.660 121.223 0.036 0.000 2.808 99 L HA 0.151 4.491 4.340 -0.001 0.000 0.246 99 L C 2.331 179.231 176.870 0.050 0.000 1.153 99 L CA -0.256 54.606 54.840 0.037 0.000 0.956 99 L CB 0.366 42.446 42.059 0.034 0.000 1.270 99 L HN 0.217 nan 8.230 nan 0.000 0.528 100 V N 0.680 120.628 119.914 0.056 0.000 2.343 100 V HA -0.170 3.950 4.120 -0.001 0.000 0.247 100 V C 2.570 178.717 176.094 0.089 0.000 1.051 100 V CA 2.250 64.594 62.300 0.074 0.000 1.036 100 V CB -0.869 30.995 31.823 0.068 0.000 0.654 100 V HN 0.595 nan 8.190 nan 0.000 0.451 101 G N -0.545 108.298 108.800 0.071 0.000 2.403 101 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 101 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 101 G C 1.513 176.458 174.900 0.074 0.000 1.154 101 G CA 0.864 46.009 45.100 0.075 0.000 0.784 101 G HN 0.582 nan 8.290 nan 0.000 0.538 102 E N 0.215 120.445 120.200 0.051 0.000 2.047 102 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 102 E C 2.436 179.048 176.600 0.019 0.000 0.987 102 E CA 0.775 57.191 56.400 0.026 0.000 0.799 102 E CB -0.230 29.476 29.700 0.010 0.000 0.752 102 E HN 0.469 nan 8.360 nan 0.000 0.449 103 I N 0.808 121.405 120.570 0.045 0.000 2.163 103 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 103 I C 2.419 178.624 176.117 0.148 0.000 1.085 103 I CA 1.107 62.441 61.300 0.057 0.000 1.347 103 I CB -0.322 37.749 38.000 0.120 0.000 1.044 103 I HN 0.239 nan 8.210 nan 0.000 0.408 104 I N 0.177 120.890 120.570 0.238 0.000 2.208 104 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 104 I C 2.620 178.912 176.117 0.291 0.000 1.097 104 I CA 1.304 62.841 61.300 0.394 0.000 1.363 104 I CB -0.388 37.830 38.000 0.364 0.000 1.051 104 I HN 0.133 nan 8.210 nan 0.000 0.413 105 S N 0.256 116.049 115.700 0.155 0.000 2.419 105 S HA -0.130 4.340 4.470 -0.001 0.000 0.233 105 S C 2.032 176.636 174.600 0.006 0.000 1.016 105 S CA 1.048 59.306 58.200 0.096 0.000 0.974 105 S CB -0.236 62.997 63.200 0.054 0.000 0.786 105 S HN 0.362 nan 8.310 nan 0.000 0.492 106 R N -0.077 120.355 120.500 -0.113 0.000 2.066 106 R HA -0.035 4.304 4.340 -0.001 0.000 0.232 106 R C 1.806 177.895 176.300 -0.351 0.000 1.131 106 R CA 1.386 57.309 56.100 -0.296 0.000 0.955 106 R CB -0.486 29.507 30.300 -0.511 0.000 0.851 106 R HN 0.421 nan 8.270 nan 0.000 0.432 107 F N 1.080 120.886 119.950 -0.240 0.000 2.259 107 F HA -0.024 4.503 4.527 -0.001 0.000 0.298 107 F C 2.268 177.976 175.800 -0.154 0.000 1.088 107 F CA 0.841 58.601 58.000 -0.399 0.000 1.358 107 F CB -0.256 37.980 39.000 -1.273 0.000 1.040 107 F HN 0.020 nan 8.300 nan 0.000 0.505 108 E N 0.426 120.747 120.200 0.201 0.000 2.106 108 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 108 E C 1.997 178.700 176.600 0.171 0.000 0.984 108 E CA 1.091 57.691 56.400 0.332 0.000 0.806 108 E CB -0.097 29.803 29.700 0.334 0.000 0.750 108 E HN 0.411 nan 8.360 nan 0.000 0.458 109 K N 0.592 121.037 120.400 0.075 0.000 2.155 109 K HA -0.114 4.205 4.320 -0.001 0.000 0.203 109 K C 2.061 178.649 176.600 -0.020 0.000 1.052 109 K CA 0.738 57.038 56.287 0.021 0.000 0.948 109 K CB 0.017 32.509 32.500 -0.013 0.000 0.728 109 K HN -0.152 nan 8.250 nan 0.000 0.448 110 K N 0.452 120.827 120.400 -0.041 0.000 2.103 110 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 110 K C 0.971 177.446 176.600 -0.208 0.000 1.048 110 K CA 1.929 58.152 56.287 -0.107 0.000 0.930 110 K CB -0.166 32.315 32.500 -0.031 0.000 0.716 110 K HN 0.297 nan 8.250 nan 0.000 0.444 111 G N -1.796 106.925 108.800 -0.132 0.000 2.151 111 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.140 111 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.140 111 G C -0.298 174.500 174.900 -0.168 0.000 1.020 111 G CA -0.283 44.729 45.100 -0.148 0.000 0.688 111 G HN 0.109 nan 8.290 nan 0.000 0.500 112 F N 0.785 120.850 119.950 0.192 0.000 2.403 112 F HA 0.676 5.202 4.527 -0.001 0.000 0.326 112 F C 0.775 176.847 175.800 0.453 0.000 1.081 112 F CA -0.968 57.191 58.000 0.266 0.000 1.041 112 F CB 1.365 40.512 39.000 0.246 0.000 1.234 112 F HN -0.026 nan 8.300 nan 0.000 0.503 113 K N 1.971 122.692 120.400 0.536 0.000 2.156 113 K HA 0.486 4.806 4.320 -0.001 0.000 0.271 113 K C -1.386 175.236 176.600 0.036 0.000 0.995 113 K CA -0.788 55.629 56.287 0.217 0.000 0.890 113 K CB 1.061 33.441 32.500 -0.199 0.000 1.073 113 K HN 0.551 nan 8.250 nan 0.000 0.454 114 L N 7.206 128.298 121.223 -0.219 0.000 2.264 114 L HA 0.292 4.632 4.340 -0.001 0.000 0.289 114 L C 0.270 177.021 176.870 -0.197 0.000 1.044 114 L CA 0.268 54.615 54.840 -0.823 0.000 0.807 114 L CB 0.875 42.387 42.059 -0.911 0.000 1.192 114 L HN 0.784 nan 8.230 nan 0.000 0.425 115 I N 1.159 121.544 120.570 -0.308 0.000 4.403 115 I HA 0.577 4.747 4.170 -0.001 0.000 0.331 115 I C 0.590 176.551 176.117 -0.259 0.000 1.327 115 I CA -0.073 61.144 61.300 -0.139 0.000 1.175 115 I CB 0.643 38.554 38.000 -0.149 0.000 1.165 115 I HN 0.608 nan 8.210 nan 0.000 0.413 116 G N 2.749 111.307 108.800 -0.402 0.000 2.732 116 G HA2 0.641 4.601 3.960 -0.001 0.000 0.295 116 G HA3 0.641 4.601 3.960 -0.001 0.000 0.295 116 G C -1.942 172.879 174.900 -0.132 0.000 1.456 116 G CA -0.402 44.406 45.100 -0.486 0.000 1.050 116 G HN 0.109 nan 8.290 nan 0.000 0.525 117 L N 1.820 123.109 121.223 0.110 0.000 2.513 117 L HA 0.920 5.259 4.340 -0.001 0.000 0.261 117 L C -1.148 175.830 176.870 0.181 0.000 0.945 117 L CA -0.746 54.188 54.840 0.156 0.000 0.848 117 L CB 2.097 44.163 42.059 0.012 0.000 1.334 117 L HN 0.826 nan 8.230 nan 0.000 0.407 118 K N 4.027 124.513 120.400 0.144 0.000 2.600 118 K HA 0.419 4.738 4.320 -0.001 0.000 0.262 118 K C -1.598 175.061 176.600 0.097 0.000 0.935 118 K CA -0.815 55.532 56.287 0.098 0.000 0.866 118 K CB 1.179 33.724 32.500 0.073 0.000 1.354 118 K HN 0.722 nan 8.250 nan 0.000 0.419 119 M N 3.515 123.184 119.600 0.114 0.000 2.233 119 M HA 0.483 4.962 4.480 -0.001 0.000 0.350 119 M C -1.567 174.878 176.300 0.242 0.000 1.176 119 M CA -0.047 55.334 55.300 0.135 0.000 1.150 119 M CB 0.433 33.090 32.600 0.095 0.000 1.530 119 M HN 0.713 nan 8.290 nan 0.000 0.459 120 F N 3.476 123.439 119.950 0.022 0.000 2.604 120 F HA 0.302 4.828 4.527 -0.000 0.000 0.316 120 F C -1.338 174.487 175.800 0.041 0.000 1.136 120 F CA -0.709 57.310 58.000 0.032 0.000 0.989 120 F CB 1.468 40.498 39.000 0.049 0.000 1.258 120 F HN 0.546 nan 8.300 nan 0.000 0.451 121 Q N 5.728 125.294 119.800 -0.390 0.000 2.406 121 Q HA 0.286 4.625 4.340 -0.001 0.000 0.242 121 Q C -0.765 174.788 176.000 -0.744 0.000 1.036 121 Q CA -0.159 55.419 55.803 -0.375 0.000 0.904 121 Q CB 0.443 29.029 28.738 -0.253 0.000 1.244 121 Q HN 0.759 nan 8.270 nan 0.000 0.478 122 C N 8.520 127.534 119.300 -0.476 0.000 2.657 122 C HA 0.383 4.842 4.460 -0.001 0.000 0.404 122 C C -1.942 172.873 174.990 -0.293 0.000 1.369 122 C CA -1.504 57.279 59.018 -0.391 0.000 1.665 122 C CB -0.453 27.345 27.740 0.098 0.000 2.453 122 C HN 0.720 nan 8.230 nan 0.000 0.599 123 P HA 0.100 nan 4.420 nan 0.000 0.271 123 P C 0.333 177.556 177.300 -0.128 0.000 1.218 123 P CA 0.005 62.992 63.100 -0.189 0.000 0.780 123 P CB 0.655 32.259 31.700 -0.160 0.000 0.901 124 K N 1.756 122.105 120.400 -0.086 0.000 2.113 124 K HA -0.233 4.087 4.320 -0.001 0.000 0.208 124 K C 1.475 178.053 176.600 -0.036 0.000 1.047 124 K CA 1.971 58.227 56.287 -0.052 0.000 0.928 124 K CB -0.004 32.475 32.500 -0.035 0.000 0.716 124 K HN 0.352 nan 8.250 nan 0.000 0.446 125 E N 0.830 121.003 120.200 -0.045 0.000 2.031 125 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 125 E C 1.855 178.418 176.600 -0.062 0.000 0.994 125 E CA 1.019 57.400 56.400 -0.031 0.000 0.800 125 E CB -0.429 29.247 29.700 -0.039 0.000 0.752 125 E HN 0.162 nan 8.360 nan 0.000 0.447 126 L N 1.000 122.140 121.223 -0.139 0.000 1.990 126 L HA -0.168 4.172 4.340 -0.001 0.000 0.213 126 L C 2.174 178.870 176.870 -0.290 0.000 1.072 126 L CA 2.308 56.983 54.840 -0.275 0.000 0.755 126 L CB -1.052 40.776 42.059 -0.384 0.000 0.889 126 L HN 0.165 nan 8.230 nan 0.000 0.432 127 A N -1.162 121.542 122.820 -0.192 0.000 1.972 127 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 127 A C 2.138 179.827 177.584 0.175 0.000 1.169 127 A CA 1.729 53.772 52.037 0.009 0.000 0.635 127 A CB -0.583 18.477 19.000 0.101 0.000 0.810 127 A HN 0.642 nan 8.150 nan 0.000 0.446 128 E N -0.761 119.520 120.200 0.134 0.000 2.152 128 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 128 E C 1.889 178.660 176.600 0.286 0.000 0.983 128 E CA 0.759 57.351 56.400 0.321 0.000 0.818 128 E CB -0.031 29.838 29.700 0.282 0.000 0.758 128 E HN 0.478 nan 8.360 nan 0.000 0.467 129 E N 0.359 120.623 120.200 0.107 0.000 2.072 129 E HA -0.164 4.186 4.350 -0.001 0.000 0.190 129 E C 1.885 178.515 176.600 0.051 0.000 0.982 129 E CA 0.906 57.333 56.400 0.045 0.000 0.803 129 E CB -0.150 29.524 29.700 -0.044 0.000 0.755 129 E HN 0.306 nan 8.360 nan 0.000 0.453 130 H N -0.534 118.482 119.070 -0.090 0.000 2.319 130 H HA -0.165 4.391 4.556 -0.001 0.000 0.299 130 H C 0.780 176.048 175.328 -0.099 0.000 1.092 130 H CA 1.863 57.832 56.048 -0.133 0.000 1.302 130 H CB -0.278 29.375 29.762 -0.181 0.000 1.373 130 H HN 0.118 nan 8.280 nan 0.000 0.497 131 Y N 0.831 121.198 120.300 0.110 0.000 2.583 131 Y HA 0.168 4.718 4.550 -0.000 0.000 0.294 131 Y C 2.036 178.068 175.900 0.220 0.000 1.170 131 Y CA -0.039 58.151 58.100 0.151 0.000 1.265 131 Y CB -0.182 38.491 38.460 0.355 0.000 1.119 131 Y HN 0.197 nan 8.280 nan 0.000 0.522 132 K N 0.644 121.170 120.400 0.211 0.000 2.117 132 K HA -0.305 4.014 4.320 -0.001 0.000 0.215 132 K C 0.988 177.579 176.600 -0.015 0.000 1.053 132 K CA 2.423 58.754 56.287 0.073 0.000 0.935 132 K CB -0.023 32.495 32.500 0.030 0.000 0.719 132 K HN 0.270 nan 8.250 nan 0.000 0.460 133 D N 0.101 120.521 120.400 0.034 0.000 2.263 133 D HA -0.110 4.529 4.640 -0.001 0.000 0.208 133 D C 1.381 177.670 176.300 -0.018 0.000 0.971 133 D CA 0.950 54.956 54.000 0.010 0.000 0.867 133 D CB 0.077 40.908 40.800 0.051 0.000 0.929 133 D HN 0.345 nan 8.370 nan 0.000 0.492 134 L N 0.487 121.724 121.223 0.024 0.000 2.667 134 L HA 0.104 4.443 4.340 -0.001 0.000 0.232 134 L C 1.985 178.592 176.870 -0.437 0.000 1.138 134 L CA 0.012 54.831 54.840 -0.034 0.000 0.921 134 L CB -0.080 42.136 42.059 0.261 0.000 1.180 134 L HN -0.077 nan 8.230 nan 0.000 0.487 135 S N 0.518 115.716 115.700 -0.838 0.000 2.465 135 S HA -0.178 4.292 4.470 -0.001 0.000 0.241 135 S C 1.909 176.011 174.600 -0.830 0.000 1.000 135 S CA 1.069 58.300 58.200 -1.614 0.000 0.964 135 S CB -0.087 62.535 63.200 -0.963 0.000 0.763 135 S HN 0.418 nan 8.310 nan 0.000 0.512 136 A N 1.274 123.812 122.820 -0.470 0.000 2.044 136 A HA 0.256 4.576 4.320 -0.001 0.000 0.213 136 A C 1.027 178.454 177.584 -0.263 0.000 1.169 136 A CA -0.040 51.824 52.037 -0.288 0.000 0.724 136 A CB -0.102 18.784 19.000 -0.190 0.000 0.840 136 A HN 0.344 nan 8.150 nan 0.000 0.463 137 K N 1.050 121.235 120.400 -0.359 0.000 2.402 137 K HA 0.027 4.346 4.320 -0.001 0.000 0.265 137 K C 1.266 177.643 176.600 -0.371 0.000 0.978 137 K CA 0.774 56.782 56.287 -0.465 0.000 0.913 137 K CB 0.150 32.004 32.500 -1.076 0.000 0.954 137 K HN 0.392 nan 8.250 nan 0.000 0.511 138 S N -0.181 115.362 115.700 -0.262 0.000 2.558 138 S HA -0.049 4.420 4.470 -0.001 0.000 0.217 138 S C 1.419 176.014 174.600 -0.009 0.000 0.975 138 S CA 0.139 58.289 58.200 -0.082 0.000 0.912 138 S CB -0.430 62.773 63.200 0.005 0.000 0.776 138 S HN 0.580 nan 8.310 nan 0.000 0.526 139 F N -0.827 119.168 119.950 0.075 0.000 2.746 139 F HA 0.473 5.000 4.527 -0.001 0.000 0.297 139 F C 1.450 177.291 175.800 0.069 0.000 1.113 139 F CA -1.427 56.602 58.000 0.048 0.000 1.367 139 F CB -0.796 38.212 39.000 0.014 0.000 1.111 139 F HN 0.125 nan 8.300 nan 0.000 0.590 140 F N 3.222 122.964 119.950 -0.346 0.000 2.087 140 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 140 F C -0.723 175.076 175.800 -0.002 0.000 1.100 140 F CA 1.877 59.780 58.000 -0.162 0.000 1.226 140 F CB -1.620 37.238 39.000 -0.237 0.000 0.983 140 F HN -0.063 nan 8.300 nan 0.000 0.479 141 P HA -0.205 nan 4.420 nan 0.000 0.214 141 P C 1.165 178.447 177.300 -0.031 0.000 1.163 141 P CA 2.188 65.289 63.100 0.002 0.000 0.883 141 P CB -0.142 31.596 31.700 0.064 0.000 0.788 142 N N -1.042 117.678 118.700 0.035 0.000 2.166 142 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 142 N C 1.540 177.082 175.510 0.053 0.000 1.019 142 N CA 0.648 53.728 53.050 0.051 0.000 0.856 142 N CB -0.827 37.706 38.487 0.075 0.000 0.993 142 N HN -0.090 nan 8.380 nan 0.000 0.426 143 L N 0.284 121.530 121.223 0.039 0.000 2.017 143 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 143 L C 1.723 178.573 176.870 -0.032 0.000 1.073 143 L CA 1.477 56.324 54.840 0.012 0.000 0.745 143 L CB -0.551 41.478 42.059 -0.049 0.000 0.894 143 L HN 0.180 nan 8.230 nan 0.000 0.432 144 I N -0.177 120.269 120.570 -0.207 0.000 2.315 144 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 144 I C 2.515 178.608 176.117 -0.040 0.000 1.117 144 I CA 1.300 62.501 61.300 -0.165 0.000 1.404 144 I CB -1.440 36.356 38.000 -0.340 0.000 1.071 144 I HN 0.408 nan 8.210 nan 0.000 0.419 145 E N 1.331 121.520 120.200 -0.018 0.000 2.038 145 E HA -0.306 4.044 4.350 -0.001 0.000 0.195 145 E C 2.374 179.019 176.600 0.075 0.000 1.000 145 E CA 1.842 58.257 56.400 0.026 0.000 0.803 145 E CB -0.703 29.020 29.700 0.038 0.000 0.750 145 E HN 0.485 nan 8.360 nan 0.000 0.448 146 Y N 0.242 120.536 120.300 -0.009 0.000 2.114 146 Y HA -0.150 4.400 4.550 -0.001 0.000 0.284 146 Y C 2.138 178.061 175.900 0.038 0.000 1.143 146 Y CA 1.799 59.905 58.100 0.011 0.000 1.135 146 Y CB -0.799 37.664 38.460 0.005 0.000 0.980 146 Y HN 0.184 nan 8.280 nan 0.000 0.499 147 I N 0.766 121.193 120.570 -0.239 0.000 2.657 147 I HA -0.216 3.953 4.170 -0.001 0.000 0.261 147 I C 1.965 178.011 176.117 -0.118 0.000 1.212 147 I CA 2.200 63.342 61.300 -0.264 0.000 1.453 147 I CB -0.590 37.487 38.000 0.128 0.000 1.092 147 I HN 0.620 nan 8.210 nan 0.000 0.452 148 T N -4.269 110.237 114.554 -0.079 0.000 3.010 148 T HA 0.091 4.441 4.350 -0.001 0.000 0.257 148 T C 1.727 176.385 174.700 -0.070 0.000 1.020 148 T CA 0.401 62.465 62.100 -0.061 0.000 0.938 148 T CB -0.569 68.272 68.868 -0.046 0.000 1.049 148 T HN 0.339 nan 8.240 nan 0.000 0.522 149 S N 0.702 116.359 115.700 -0.073 0.000 2.500 149 S HA 0.385 4.855 4.470 -0.001 0.000 0.239 149 S C 1.092 175.667 174.600 -0.042 0.000 0.989 149 S CA 0.232 58.411 58.200 -0.035 0.000 0.951 149 S CB -0.416 62.794 63.200 0.016 0.000 0.759 149 S HN 0.946 nan 8.310 nan 0.000 0.523 150 G N 0.783 109.540 108.800 -0.071 0.000 2.623 150 G HA2 0.562 4.522 3.960 -0.001 0.000 0.290 150 G HA3 0.562 4.522 3.960 -0.001 0.000 0.290 150 G C -3.520 171.347 174.900 -0.056 0.000 1.437 150 G CA -1.365 43.704 45.100 -0.051 0.000 0.798 150 G HN 0.052 nan 8.290 nan 0.000 0.488 151 P HA 0.420 nan 4.420 nan 0.000 0.272 151 P C 0.123 177.428 177.300 0.009 0.000 1.230 151 P CA -0.118 62.975 63.100 -0.013 0.000 0.788 151 P CB 1.660 33.362 31.700 0.004 0.000 0.949 152 V N -0.564 119.384 119.914 0.056 0.000 3.181 152 V HA 0.673 4.793 4.120 -0.001 0.000 0.314 152 V C -0.607 175.534 176.094 0.078 0.000 1.173 152 V CA -1.019 61.309 62.300 0.047 0.000 1.052 152 V CB 1.869 33.716 31.823 0.039 0.000 1.123 152 V HN 0.237 nan 8.190 nan 0.000 0.454 153 V N 0.415 120.347 119.914 0.030 0.000 2.409 153 V HA 0.405 4.525 4.120 -0.001 0.000 0.291 153 V C -0.258 175.817 176.094 -0.031 0.000 1.020 153 V CA -0.290 62.032 62.300 0.037 0.000 0.848 153 V CB 1.208 33.059 31.823 0.047 0.000 0.990 153 V HN 1.114 nan 8.190 nan 0.000 0.430 154 C N 7.149 126.439 119.300 -0.016 0.000 2.285 154 C HA 0.705 5.165 4.460 -0.001 0.000 0.335 154 C C 0.223 175.314 174.990 0.170 0.000 1.267 154 C CA -0.637 58.348 59.018 -0.056 0.000 1.762 154 C CB -0.419 27.135 27.740 -0.311 0.000 2.365 154 C HN 0.800 nan 8.230 nan 0.000 0.527 155 M N 2.915 122.585 119.600 0.118 0.000 2.457 155 M HA 0.632 5.111 4.480 -0.001 0.000 0.300 155 M C -0.433 175.967 176.300 0.167 0.000 1.141 155 M CA -0.223 55.176 55.300 0.165 0.000 0.901 155 M CB 2.028 34.719 32.600 0.152 0.000 1.687 155 M HN 0.665 nan 8.290 nan 0.000 0.449 156 A N 2.398 125.152 122.820 -0.110 0.000 2.311 156 A HA 0.769 5.089 4.320 -0.001 0.000 0.306 156 A C -2.188 175.171 177.584 -0.377 0.000 1.189 156 A CA -0.406 51.524 52.037 -0.177 0.000 0.791 156 A CB 0.568 19.291 19.000 -0.462 0.000 1.172 156 A HN 0.874 nan 8.150 nan 0.000 0.481 157 W N 1.207 122.392 121.300 -0.191 0.000 2.587 157 W HA 0.573 5.232 4.660 -0.001 0.000 0.324 157 W C 0.347 176.747 176.519 -0.199 0.000 1.040 157 W CA -0.190 57.030 57.345 -0.208 0.000 1.222 157 W CB 1.460 30.704 29.460 -0.359 0.000 1.381 157 W HN 0.732 nan 8.180 nan 0.000 0.483 158 E N 1.769 122.007 120.200 0.062 0.000 2.202 158 E HA 0.745 5.095 4.350 -0.001 0.000 0.272 158 E C -0.058 176.605 176.600 0.105 0.000 0.951 158 E CA -0.565 55.840 56.400 0.008 0.000 0.813 158 E CB 1.744 31.406 29.700 -0.063 0.000 1.151 158 E HN 0.686 nan 8.360 nan 0.000 0.398 159 G N 0.819 109.668 108.800 0.082 0.000 2.328 159 G HA2 0.123 4.083 3.960 -0.001 0.000 0.299 159 G HA3 0.123 4.083 3.960 -0.001 0.000 0.299 159 G C -1.486 173.517 174.900 0.171 0.000 1.435 159 G CA -0.750 44.502 45.100 0.253 0.000 0.865 159 G HN 0.386 nan 8.290 nan 0.000 0.601 160 V N 1.432 121.487 119.914 0.235 0.000 2.427 160 V HA 0.504 4.623 4.120 -0.001 0.000 0.268 160 V C 1.579 177.781 176.094 0.180 0.000 1.046 160 V CA 1.397 63.784 62.300 0.145 0.000 0.970 160 V CB 0.481 32.364 31.823 0.099 0.000 1.001 160 V HN 2.527 nan 8.190 nan 0.000 0.476 161 G N 3.812 112.665 108.800 0.089 0.000 2.198 161 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 161 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 161 G C 0.673 175.596 174.900 0.038 0.000 1.025 161 G CA 0.476 45.619 45.100 0.071 0.000 0.769 161 G HN 0.828 nan 8.290 nan 0.000 0.507 162 V N -0.573 119.276 119.914 -0.109 0.000 2.548 162 V HA -0.099 4.021 4.120 -0.001 0.000 0.249 162 V C 2.707 178.582 176.094 -0.365 0.000 1.055 162 V CA 2.499 64.472 62.300 -0.544 0.000 1.065 162 V CB 0.006 31.341 31.823 -0.813 0.000 0.681 162 V HN 0.394 nan 8.190 nan 0.000 0.462 163 V N 0.688 120.488 119.914 -0.189 0.000 2.233 163 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 163 V C 2.830 178.868 176.094 -0.093 0.000 1.050 163 V CA 2.405 64.625 62.300 -0.132 0.000 1.010 163 V CB -1.273 30.512 31.823 -0.064 0.000 0.637 163 V HN 0.631 nan 8.190 nan 0.000 0.444 164 A N -0.990 121.802 122.820 -0.047 0.000 1.933 164 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 164 A C 2.547 180.132 177.584 0.001 0.000 1.175 164 A CA 2.255 54.285 52.037 -0.013 0.000 0.628 164 A CB -0.800 18.206 19.000 0.009 0.000 0.814 164 A HN 0.489 nan 8.150 nan 0.000 0.444 165 S N -0.426 115.280 115.700 0.010 0.000 2.356 165 S HA -0.068 4.401 4.470 -0.001 0.000 0.223 165 S C 2.210 176.849 174.600 0.065 0.000 1.032 165 S CA 1.627 59.876 58.200 0.082 0.000 1.005 165 S CB -0.501 62.835 63.200 0.226 0.000 0.867 165 S HN 0.831 nan 8.310 nan 0.000 0.449 166 A N 2.281 125.083 122.820 -0.030 0.000 1.883 166 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 166 A C 2.244 179.854 177.584 0.043 0.000 1.186 166 A CA 1.340 53.401 52.037 0.039 0.000 0.624 166 A CB -0.669 18.206 19.000 -0.208 0.000 0.822 166 A HN 0.435 nan 8.150 nan 0.000 0.444 167 R N -0.139 120.352 120.500 -0.016 0.000 2.105 167 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 167 R C 2.173 178.478 176.300 0.008 0.000 1.135 167 R CA 1.815 57.908 56.100 -0.011 0.000 0.967 167 R CB -0.638 29.653 30.300 -0.015 0.000 0.861 167 R HN 0.740 nan 8.270 nan 0.000 0.442 168 K N 0.622 121.032 120.400 0.017 0.000 2.001 168 K HA -0.037 4.282 4.320 -0.001 0.000 0.208 168 K C 2.185 178.784 176.600 -0.001 0.000 1.048 168 K CA 0.972 57.266 56.287 0.013 0.000 0.932 168 K CB -0.113 32.401 32.500 0.023 0.000 0.715 168 K HN 0.063 nan 8.250 nan 0.000 0.437 169 L N 0.989 122.212 121.223 0.000 0.000 2.127 169 L HA -0.204 4.136 4.340 -0.001 0.000 0.211 169 L C 2.372 179.196 176.870 -0.076 0.000 1.089 169 L CA 1.118 55.915 54.840 -0.072 0.000 0.757 169 L CB -0.463 41.493 42.059 -0.171 0.000 0.899 169 L HN 0.293 nan 8.230 nan 0.000 0.434 170 I N -0.779 119.784 120.570 -0.013 0.000 2.233 170 I HA -0.029 4.140 4.170 -0.001 0.000 0.243 170 I C 1.277 177.388 176.117 -0.011 0.000 1.093 170 I CA 0.869 62.168 61.300 -0.003 0.000 1.380 170 I CB -0.503 37.513 38.000 0.026 0.000 1.067 170 I HN 0.405 nan 8.210 nan 0.000 0.413 171 G N 0.867 109.664 108.800 -0.006 0.000 2.603 171 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.686 171 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.686 171 G C -0.576 174.327 174.900 0.005 0.000 1.286 171 G CA -0.882 44.215 45.100 -0.005 0.000 0.871 171 G HN 0.143 nan 8.290 nan 0.000 0.568 172 K N -0.078 120.325 120.400 0.004 0.000 2.440 172 K HA 0.274 4.593 4.320 -0.001 0.000 0.270 172 K C 1.932 178.539 176.600 0.012 0.000 0.980 172 K CA 0.543 56.835 56.287 0.008 0.000 0.953 172 K CB 0.219 32.721 32.500 0.004 0.000 0.925 172 K HN 0.562 nan 8.250 nan 0.000 0.497 173 T N 0.560 115.124 114.554 0.017 0.000 2.635 173 T HA -0.191 4.159 4.350 -0.001 0.000 0.267 173 T C 0.636 175.337 174.700 0.002 0.000 1.040 173 T CA 1.379 63.490 62.100 0.018 0.000 1.156 173 T CB -0.165 68.711 68.868 0.014 0.000 0.863 173 T HN 0.588 nan 8.240 nan 0.000 0.430 174 D N 1.941 122.337 120.400 -0.006 0.000 2.344 174 D HA 0.122 4.761 4.640 -0.001 0.000 0.253 174 D C -1.826 174.468 176.300 -0.010 0.000 1.255 174 D CA -2.345 51.646 54.000 -0.015 0.000 0.894 174 D CB 1.457 42.247 40.800 -0.017 0.000 1.067 174 D HN 0.025 nan 8.370 nan 0.000 0.492 175 P HA -0.144 nan 4.420 nan 0.000 0.216 175 P C 1.710 179.004 177.300 -0.011 0.000 1.150 175 P CA 0.923 64.018 63.100 -0.008 0.000 0.843 175 P CB 0.226 31.921 31.700 -0.008 0.000 0.787 176 L N -1.160 120.055 121.223 -0.013 0.000 2.127 176 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 176 L C 2.198 179.062 176.870 -0.010 0.000 1.089 176 L CA 1.340 56.173 54.840 -0.012 0.000 0.757 176 L CB -0.810 41.240 42.059 -0.014 0.000 0.899 176 L HN 0.058 nan 8.230 nan 0.000 0.434 177 Q N -0.243 119.552 119.800 -0.010 0.000 2.392 177 Q HA 0.237 4.577 4.340 -0.001 0.000 0.203 177 Q C 0.719 176.715 176.000 -0.007 0.000 0.917 177 Q CA 0.198 55.996 55.803 -0.008 0.000 0.939 177 Q CB 0.275 29.009 28.738 -0.006 0.000 1.063 177 Q HN 0.375 nan 8.270 nan 0.000 0.516 178 A N 1.555 124.371 122.820 -0.008 0.000 2.440 178 A HA 0.146 4.466 4.320 -0.001 0.000 0.251 178 A C 0.082 177.659 177.584 -0.011 0.000 1.089 178 A CA -0.265 51.767 52.037 -0.008 0.000 0.779 178 A CB 0.307 19.302 19.000 -0.008 0.000 1.022 178 A HN -0.082 nan 8.150 nan 0.000 0.492 179 E N 2.373 122.565 120.200 -0.012 0.000 2.376 179 E HA 0.263 4.612 4.350 -0.001 0.000 0.266 179 E C -2.299 174.290 176.600 -0.019 0.000 1.009 179 E CA -1.918 54.474 56.400 -0.014 0.000 0.902 179 E CB 0.109 29.801 29.700 -0.013 0.000 0.972 179 E HN 0.339 nan 8.360 nan 0.000 0.439 180 P HA 0.027 nan 4.420 nan 0.000 0.264 180 P C 0.606 177.889 177.300 -0.029 0.000 1.183 180 P CA 1.227 64.314 63.100 -0.022 0.000 0.763 180 P CB 0.629 32.318 31.700 -0.019 0.000 0.807 181 G N 1.247 110.025 108.800 -0.036 0.000 2.278 181 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.210 181 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.210 181 G C 0.310 175.172 174.900 -0.063 0.000 1.000 181 G CA 0.182 45.254 45.100 -0.047 0.000 0.635 181 G HN 0.786 nan 8.290 nan 0.000 0.495 182 T N -0.580 113.941 114.554 -0.056 0.000 2.918 182 T HA 0.713 5.063 4.350 -0.001 0.000 0.283 182 T C 1.734 176.393 174.700 -0.069 0.000 1.001 182 T CA -0.116 61.944 62.100 -0.067 0.000 1.041 182 T CB 1.762 70.605 68.868 -0.043 0.000 1.028 182 T HN 0.218 nan 8.240 nan 0.000 0.511 183 I N 0.538 121.056 120.570 -0.085 0.000 2.163 183 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 183 I C 3.064 179.162 176.117 -0.032 0.000 1.085 183 I CA 1.482 62.740 61.300 -0.069 0.000 1.347 183 I CB -0.340 37.617 38.000 -0.072 0.000 1.044 183 I HN 0.676 nan 8.210 nan 0.000 0.408 184 R N 0.418 120.907 120.500 -0.019 0.000 2.073 184 R HA -0.053 4.286 4.340 -0.001 0.000 0.229 184 R C 2.416 178.710 176.300 -0.011 0.000 1.120 184 R CA 1.302 57.398 56.100 -0.006 0.000 0.967 184 R CB -0.641 29.661 30.300 0.003 0.000 0.862 184 R HN 0.443 nan 8.270 nan 0.000 0.436 185 G N 0.644 109.433 108.800 -0.018 0.000 2.443 185 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 185 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 185 G C 0.831 175.719 174.900 -0.019 0.000 1.131 185 G CA 0.710 45.799 45.100 -0.017 0.000 0.775 185 G HN 0.196 nan 8.290 nan 0.000 0.547 186 D N 0.089 120.474 120.400 -0.025 0.000 2.201 186 D HA 0.080 4.720 4.640 -0.001 0.000 0.209 186 D C 2.225 178.514 176.300 -0.018 0.000 0.961 186 D CA 0.504 54.489 54.000 -0.025 0.000 0.861 186 D CB 0.186 40.965 40.800 -0.035 0.000 0.997 186 D HN 0.323 nan 8.370 nan 0.000 0.486 187 L N -0.421 120.793 121.223 -0.015 0.000 2.808 187 L HA 0.487 4.827 4.340 -0.001 0.000 0.246 187 L C 0.488 177.358 176.870 0.001 0.000 1.153 187 L CA -0.295 54.541 54.840 -0.006 0.000 0.956 187 L CB 0.712 42.767 42.059 -0.006 0.000 1.270 187 L HN -0.162 nan 8.230 nan 0.000 0.528 188 A N 0.082 122.902 122.820 -0.001 0.000 2.527 188 A HA 0.667 4.987 4.320 -0.001 0.000 0.293 188 A C 0.239 177.820 177.584 -0.005 0.000 1.117 188 A CA 0.073 52.111 52.037 0.002 0.000 0.723 188 A CB 1.933 20.939 19.000 0.009 0.000 1.313 188 A HN -0.077 nan 8.150 nan 0.000 0.411 189 V N -3.260 116.650 119.914 -0.008 0.000 3.480 189 V HA 0.362 4.482 4.120 -0.001 0.000 0.263 189 V C 0.217 176.298 176.094 -0.021 0.000 1.442 189 V CA 0.489 62.781 62.300 -0.013 0.000 1.053 189 V CB 0.152 31.967 31.823 -0.012 0.000 0.846 189 V HN 0.759 nan 8.190 nan 0.000 0.440 190 Q N 0.021 119.805 119.800 -0.027 0.000 2.394 190 Q HA 0.402 4.742 4.340 -0.001 0.000 0.273 190 Q C 0.486 176.455 176.000 -0.052 0.000 1.089 190 Q CA 0.285 56.062 55.803 -0.043 0.000 0.812 190 Q CB 2.566 31.271 28.738 -0.055 0.000 1.353 190 Q HN 0.358 nan 8.270 nan 0.000 0.438 191 T N 1.398 115.914 114.554 -0.062 0.000 2.684 191 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 191 T C 1.283 175.922 174.700 -0.102 0.000 1.036 191 T CA 1.744 63.802 62.100 -0.070 0.000 1.148 191 T CB -0.282 68.537 68.868 -0.081 0.000 0.863 191 T HN 0.823 nan 8.240 nan 0.000 0.436 192 G N 0.683 109.391 108.800 -0.153 0.000 2.708 192 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.210 192 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.210 192 G C 0.807 175.505 174.900 -0.338 0.000 1.141 192 G CA 0.035 44.986 45.100 -0.249 0.000 0.788 192 G HN 0.261 nan 8.290 nan 0.000 0.531 193 R N 0.600 120.995 120.500 -0.175 0.000 2.638 193 R HA 0.080 4.419 4.340 -0.001 0.000 0.269 193 R C -0.287 176.021 176.300 0.012 0.000 1.393 193 R CA -0.370 55.676 56.100 -0.090 0.000 1.531 193 R CB -0.009 30.239 30.300 -0.087 0.000 1.327 193 R HN 0.364 nan 8.270 nan 0.000 0.709 194 N N 0.954 119.679 118.700 0.043 0.000 2.389 194 N HA 0.075 4.815 4.740 -0.001 0.000 0.237 194 N C 1.035 176.595 175.510 0.083 0.000 1.148 194 N CA -0.326 52.755 53.050 0.053 0.000 0.854 194 N CB -0.325 38.188 38.487 0.043 0.000 1.115 194 N HN 0.432 nan 8.380 nan 0.000 0.492 195 I N -3.118 117.515 120.570 0.105 0.000 4.154 195 I HA -0.413 3.756 4.170 -0.001 0.000 0.103 195 I C 0.317 176.493 176.117 0.098 0.000 0.534 195 I CA 1.850 63.210 61.300 0.100 0.000 1.134 195 I CB -0.990 37.048 38.000 0.063 0.000 1.004 195 I HN 0.305 nan 8.210 nan 0.000 0.192 196 V N -0.693 119.278 119.914 0.096 0.000 3.159 196 V HA 0.690 4.810 4.120 -0.001 0.000 0.308 196 V C -1.204 174.964 176.094 0.123 0.000 1.190 196 V CA -0.462 61.889 62.300 0.085 0.000 1.037 196 V CB 2.206 34.067 31.823 0.063 0.000 1.060 196 V HN 0.321 nan 8.190 nan 0.000 0.437 197 H N 2.000 121.056 119.070 -0.024 0.000 2.538 197 H HA 0.827 5.383 4.556 -0.001 0.000 0.353 197 H C -0.301 174.981 175.328 -0.077 0.000 1.109 197 H CA 0.308 56.353 56.048 -0.005 0.000 1.192 197 H CB 2.018 31.795 29.762 0.025 0.000 1.555 197 H HN 0.993 nan 8.280 nan 0.000 0.518 198 G N 2.487 110.809 108.800 -0.797 0.000 2.542 198 G HA2 0.410 4.370 3.960 -0.001 0.000 0.311 198 G HA3 0.410 4.370 3.960 -0.001 0.000 0.311 198 G C -0.928 173.513 174.900 -0.765 0.000 1.298 198 G CA -0.820 43.897 45.100 -0.638 0.000 0.973 198 G HN 0.692 nan 8.290 nan 0.000 0.487 199 S N 0.097 115.566 115.700 -0.383 0.000 2.563 199 S HA 0.087 4.556 4.470 -0.001 0.000 0.284 199 S C 0.974 175.553 174.600 -0.035 0.000 1.331 199 S CA 0.400 58.570 58.200 -0.049 0.000 1.047 199 S CB 1.078 64.329 63.200 0.085 0.000 0.859 199 S HN 0.807 nan 8.310 nan 0.000 0.514 200 D N -0.476 119.962 120.400 0.063 0.000 2.339 200 D HA 0.139 4.779 4.640 -0.001 0.000 0.217 200 D C 0.312 176.637 176.300 0.041 0.000 1.050 200 D CA -0.117 53.913 54.000 0.049 0.000 0.856 200 D CB 0.029 40.881 40.800 0.087 0.000 0.922 200 D HN 0.381 nan 8.370 nan 0.000 0.518 201 S N -2.245 113.482 115.700 0.044 0.000 2.597 201 S HA 0.335 4.805 4.470 -0.001 0.000 0.274 201 S C -2.559 172.062 174.600 0.035 0.000 1.132 201 S CA -1.030 57.191 58.200 0.035 0.000 0.835 201 S CB 1.652 64.878 63.200 0.043 0.000 1.092 201 S HN -0.201 nan 8.310 nan 0.000 0.457 202 P HA -0.114 nan 4.420 nan 0.000 0.218 202 P C 1.115 178.435 177.300 0.035 0.000 1.149 202 P CA 1.393 64.506 63.100 0.021 0.000 0.817 202 P CB -0.048 31.659 31.700 0.011 0.000 0.785 203 E N 0.515 120.737 120.200 0.038 0.000 2.051 203 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 203 E C 1.692 178.329 176.600 0.061 0.000 0.991 203 E CA 1.002 57.428 56.400 0.042 0.000 0.799 203 E CB -1.446 28.277 29.700 0.038 0.000 0.748 203 E HN 0.275 nan 8.360 nan 0.000 0.449 204 N N 1.087 119.834 118.700 0.078 0.000 2.331 204 N HA -0.052 4.687 4.740 -0.001 0.000 0.180 204 N C 1.934 177.532 175.510 0.146 0.000 1.019 204 N CA 1.173 54.292 53.050 0.116 0.000 0.881 204 N CB -0.458 38.113 38.487 0.140 0.000 0.972 204 N HN 0.390 nan 8.380 nan 0.000 0.435 205 G N 1.185 110.053 108.800 0.114 0.000 2.418 205 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 205 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 205 G C 1.683 176.652 174.900 0.114 0.000 1.158 205 G CA 0.610 45.784 45.100 0.122 0.000 0.771 205 G HN 0.306 nan 8.290 nan 0.000 0.545 206 K N -0.134 120.312 120.400 0.077 0.000 2.031 206 K HA 0.007 4.326 4.320 -0.001 0.000 0.205 206 K C 2.562 179.205 176.600 0.071 0.000 1.049 206 K CA 0.859 57.181 56.287 0.059 0.000 0.939 206 K CB -0.186 32.337 32.500 0.038 0.000 0.717 206 K HN 0.182 nan 8.250 nan 0.000 0.438 207 R N 1.833 122.379 120.500 0.078 0.000 2.083 207 R HA -0.207 4.133 4.340 -0.001 0.000 0.237 207 R C 1.751 178.109 176.300 0.098 0.000 1.137 207 R CA 1.986 58.132 56.100 0.076 0.000 0.951 207 R CB -0.069 30.278 30.300 0.078 0.000 0.851 207 R HN 0.240 nan 8.270 nan 0.000 0.434 208 E N 0.228 120.515 120.200 0.145 0.000 2.072 208 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 208 E C 2.091 178.704 176.600 0.023 0.000 0.985 208 E CA 1.424 57.910 56.400 0.144 0.000 0.801 208 E CB -0.099 29.740 29.700 0.232 0.000 0.750 208 E HN 0.428 nan 8.360 nan 0.000 0.452 209 I N 0.744 121.378 120.570 0.108 0.000 2.454 209 I HA -0.158 4.011 4.170 -0.001 0.000 0.254 209 I C 2.269 178.512 176.117 0.210 0.000 1.156 209 I CA 1.042 62.473 61.300 0.218 0.000 1.433 209 I CB -0.220 37.864 38.000 0.141 0.000 1.082 209 I HN 0.151 nan 8.210 nan 0.000 0.432 210 G N 0.157 109.019 108.800 0.105 0.000 2.777 210 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.211 210 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.211 210 G C 1.451 176.364 174.900 0.022 0.000 1.149 210 G CA -0.023 45.117 45.100 0.067 0.000 0.785 210 G HN 0.224 nan 8.290 nan 0.000 0.536 211 L N -1.486 119.734 121.223 -0.004 0.000 2.221 211 L HA 0.409 4.749 4.340 -0.001 0.000 0.202 211 L C 2.008 178.705 176.870 -0.288 0.000 1.074 211 L CA 0.998 55.756 54.840 -0.136 0.000 0.795 211 L CB -0.302 41.670 42.059 -0.144 0.000 0.960 211 L HN 0.274 nan 8.230 nan 0.000 0.458 212 W N -1.303 119.762 121.300 -0.391 0.000 2.737 212 W HA 0.198 4.857 4.660 -0.001 0.000 0.262 212 W C 0.320 176.397 176.519 -0.737 0.000 1.282 212 W CA -0.188 56.774 57.345 -0.638 0.000 1.386 212 W CB -0.119 28.758 29.460 -0.971 0.000 1.099 212 W HN -0.138 nan 8.180 nan 0.000 0.621 213 F N 0.944 120.838 119.950 -0.094 0.000 2.450 213 F HA 0.381 4.908 4.527 -0.000 0.000 0.332 213 F C 0.650 176.399 175.800 -0.086 0.000 1.093 213 F CA -1.279 56.660 58.000 -0.101 0.000 1.003 213 F CB 1.001 39.968 39.000 -0.056 0.000 1.151 213 F HN -0.556 nan 8.300 nan 0.000 0.474 214 K N 1.238 121.707 120.400 0.114 0.000 2.118 214 K HA 0.109 4.428 4.320 -0.001 0.000 0.240 214 K C 1.154 177.797 176.600 0.072 0.000 1.035 214 K CA -0.326 55.996 56.287 0.059 0.000 0.899 214 K CB 0.362 32.884 32.500 0.037 0.000 1.085 214 K HN 0.484 nan 8.250 nan 0.000 0.498 215 E N 0.841 121.064 120.200 0.038 0.000 2.017 215 E HA -0.187 4.163 4.350 -0.001 0.000 0.220 215 E C 1.208 177.820 176.600 0.021 0.000 1.032 215 E CA 2.172 58.587 56.400 0.025 0.000 0.888 215 E CB -0.632 29.077 29.700 0.015 0.000 0.801 215 E HN 0.771 nan 8.360 nan 0.000 0.503 216 G N 0.450 109.262 108.800 0.019 0.000 3.279 216 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.230 216 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.230 216 G C 0.974 175.883 174.900 0.015 0.000 1.230 216 G CA -0.049 45.058 45.100 0.011 0.000 0.891 216 G HN 0.283 nan 8.290 nan 0.000 0.518 217 E N -0.162 120.059 120.200 0.035 0.000 2.112 217 E HA 0.046 4.395 4.350 -0.001 0.000 0.190 217 E C 0.693 177.279 176.600 -0.023 0.000 0.979 217 E CA 0.015 56.449 56.400 0.056 0.000 0.814 217 E CB 0.089 29.904 29.700 0.190 0.000 0.762 217 E HN 0.383 nan 8.360 nan 0.000 0.460 218 L N 1.305 122.468 121.223 -0.100 0.000 2.490 218 L HA 0.017 4.357 4.340 -0.001 0.000 0.274 218 L C -0.253 176.570 176.870 -0.078 0.000 1.201 218 L CA -0.323 54.412 54.840 -0.176 0.000 0.869 218 L CB 0.416 42.349 42.059 -0.209 0.000 1.123 218 L HN 0.117 nan 8.230 nan 0.000 0.484 219 C N 3.453 122.722 119.300 -0.053 0.000 2.321 219 C HA 0.385 4.845 4.460 -0.001 0.000 0.323 219 C C 0.090 175.166 174.990 0.143 0.000 1.191 219 C CA -1.359 57.677 59.018 0.030 0.000 1.455 219 C CB 0.592 28.340 27.740 0.015 0.000 2.083 219 C HN 0.570 nan 8.230 nan 0.000 0.442 220 K N 3.478 123.945 120.400 0.111 0.000 2.174 220 K HA 0.573 4.893 4.320 -0.001 0.000 0.275 220 K C -0.310 176.442 176.600 0.255 0.000 1.015 220 K CA -0.006 56.344 56.287 0.107 0.000 0.933 220 K CB 1.169 33.675 32.500 0.010 0.000 1.025 220 K HN 0.931 nan 8.250 nan 0.000 0.463 221 W N 0.656 121.932 121.300 -0.040 0.000 3.363 221 W HA 0.338 4.997 4.660 -0.001 0.000 0.306 221 W C -1.282 175.230 176.519 -0.010 0.000 1.253 221 W CA -0.724 56.606 57.345 -0.024 0.000 1.195 221 W CB 0.378 29.822 29.460 -0.026 0.000 1.366 221 W HN 0.296 nan 8.180 nan 0.000 0.551 222 D N 2.272 122.766 120.400 0.156 0.000 2.312 222 D HA 0.163 4.803 4.640 -0.001 0.000 0.252 222 D C 0.256 176.627 176.300 0.119 0.000 1.150 222 D CA 0.304 54.319 54.000 0.024 0.000 0.870 222 D CB 2.041 42.877 40.800 0.059 0.000 1.153 222 D HN 0.299 nan 8.370 nan 0.000 0.457 223 S N 1.014 116.658 115.700 -0.095 0.000 2.580 223 S HA 0.328 4.798 4.470 -0.001 0.000 0.274 223 S C 1.091 175.777 174.600 0.144 0.000 1.329 223 S CA -0.390 57.835 58.200 0.042 0.000 1.036 223 S CB 1.288 64.402 63.200 -0.144 0.000 0.919 223 S HN 0.462 nan 8.310 nan 0.000 0.515 224 A N 4.154 127.109 122.820 0.225 0.000 2.067 224 A HA 0.217 4.537 4.320 -0.001 0.000 0.217 224 A C 1.685 179.382 177.584 0.188 0.000 1.156 224 A CA 0.639 52.783 52.037 0.177 0.000 0.683 224 A CB -0.419 18.684 19.000 0.171 0.000 0.808 224 A HN 0.823 nan 8.150 nan 0.000 0.455 225 L N -0.904 120.435 121.223 0.194 0.000 2.592 225 L HA 0.115 4.455 4.340 -0.001 0.000 0.227 225 L C 2.611 179.573 176.870 0.152 0.000 1.127 225 L CA 0.347 55.336 54.840 0.248 0.000 0.884 225 L CB -0.246 41.943 42.059 0.216 0.000 1.065 225 L HN 0.387 nan 8.230 nan 0.000 0.457 226 A N 0.207 123.060 122.820 0.055 0.000 1.954 226 A HA -0.316 4.003 4.320 -0.001 0.000 0.222 226 A C 2.317 179.848 177.584 -0.089 0.000 1.199 226 A CA 2.767 54.788 52.037 -0.027 0.000 0.657 226 A CB -0.905 18.065 19.000 -0.051 0.000 0.823 226 A HN 0.354 nan 8.150 nan 0.000 0.463 227 T N -2.577 111.874 114.554 -0.172 0.000 3.035 227 T HA -0.078 4.271 4.350 -0.001 0.000 0.268 227 T C 0.960 175.258 174.700 -0.671 0.000 1.109 227 T CA 1.226 63.059 62.100 -0.444 0.000 1.119 227 T CB -0.316 68.203 68.868 -0.582 0.000 0.900 227 T HN 0.775 nan 8.240 nan 0.000 0.503 228 W N -0.304 120.990 121.300 -0.011 0.000 3.103 228 W HA 0.465 5.125 4.660 0.000 0.000 0.325 228 W C 1.518 178.021 176.519 -0.026 0.000 1.170 228 W CA -0.501 56.836 57.345 -0.014 0.000 1.712 228 W CB 0.090 29.547 29.460 -0.006 0.000 1.068 228 W HN 0.135 nan 8.180 nan 0.000 0.592 229 L N -0.325 120.951 121.223 0.089 0.000 2.221 229 L HA 0.246 4.586 4.340 -0.001 0.000 0.202 229 L C 1.189 178.045 176.870 -0.023 0.000 1.074 229 L CA 0.939 55.794 54.840 0.025 0.000 0.795 229 L CB -0.089 41.968 42.059 -0.003 0.000 0.960 229 L HN -0.283 nan 8.230 nan 0.000 0.458 230 R N 0.095 120.566 120.500 -0.048 0.000 2.807 230 R HA 0.272 4.612 4.340 -0.001 0.000 0.276 230 R C -0.421 175.825 176.300 -0.090 0.000 0.979 230 R CA -0.585 55.481 56.100 -0.058 0.000 0.928 230 R CB 2.527 32.796 30.300 -0.051 0.000 1.191 230 R HN -0.016 nan 8.270 nan 0.000 0.471 231 E N 0.000 120.155 120.200 -0.074 0.000 2.725 231 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 231 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 231 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440