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 1ej8_1_A DATA FIRST_RESID 78 DATA SEQUENCE SSAVAILETF QKYTIDQKKD TAVRGLARIV QVGENKTLFD ITVNGVPEAG DATA SEQUENCE NYHASIHEKG DVSKGVESTG KVWHKFDEPI ECFNESDLGK NLYSGKTFLS DATA SEQUENCE APLPTWQLIG RSFVISKSLN HPENEPSSVK DYSFLGVIAR 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 78 S HA 0.000 nan 4.470 nan 0.000 0.327 78 S C 0.000 174.594 174.600 -0.009 0.000 1.055 78 S CA 0.000 58.209 58.200 0.015 0.000 1.107 78 S CB 0.000 63.226 63.200 0.043 0.000 0.593 79 S N 2.528 118.221 115.700 -0.011 0.000 2.627 79 S HA 1.045 5.509 4.470 -0.011 0.000 0.283 79 S C -0.373 174.209 174.600 -0.030 0.000 1.127 79 S CA -0.332 57.848 58.200 -0.034 0.000 0.863 79 S CB 1.569 64.752 63.200 -0.028 0.000 1.121 79 S HN 1.854 nan 8.310 nan 0.000 0.479 80 A N 0.100 122.888 122.820 -0.053 0.000 2.564 80 A HA 0.864 5.177 4.320 -0.011 0.000 0.291 80 A C -1.643 175.910 177.584 -0.051 0.000 1.102 80 A CA -0.771 51.243 52.037 -0.037 0.000 0.660 80 A CB 1.053 20.036 19.000 -0.028 0.000 1.283 80 A HN 1.387 nan 8.150 nan 0.000 0.430 81 V N -0.828 119.069 119.914 -0.029 0.000 3.087 81 V HA 0.816 4.929 4.120 -0.011 0.000 0.306 81 V C -0.373 175.713 176.094 -0.013 0.000 1.187 81 V CA -0.031 62.248 62.300 -0.036 0.000 0.999 81 V CB 2.054 33.864 31.823 -0.021 0.000 1.049 81 V HN 1.988 nan 8.190 nan 0.000 0.431 82 A N 4.113 126.914 122.820 -0.032 0.000 2.353 82 A HA 0.848 5.162 4.320 -0.011 0.000 0.299 82 A C -0.974 176.630 177.584 0.032 0.000 1.089 82 A CA -0.419 51.630 52.037 0.019 0.000 0.736 82 A CB 0.844 19.862 19.000 0.030 0.000 1.195 82 A HN 0.718 nan 8.150 nan 0.000 0.447 83 I N 3.557 124.170 120.570 0.071 0.000 2.325 83 I HA 0.238 4.401 4.170 -0.011 0.000 0.291 83 I C -0.658 175.536 176.117 0.129 0.000 1.019 83 I CA -0.206 61.139 61.300 0.075 0.000 1.302 83 I CB 1.077 39.111 38.000 0.057 0.000 1.401 83 I HN 0.493 nan 8.210 nan 0.000 0.485 84 L N 7.365 128.678 121.223 0.150 0.000 2.265 84 L HA 0.479 4.812 4.340 -0.011 0.000 0.289 84 L C -0.102 176.879 176.870 0.184 0.000 1.033 84 L CA -0.374 54.617 54.840 0.253 0.000 0.814 84 L CB 0.868 43.170 42.059 0.406 0.000 1.203 84 L HN 0.603 nan 8.230 nan 0.000 0.423 85 E N 1.230 121.498 120.200 0.115 0.000 2.277 85 E HA 0.404 4.747 4.350 -0.011 0.000 0.266 85 E C -0.611 175.890 176.600 -0.165 0.000 0.901 85 E CA -0.849 55.467 56.400 -0.141 0.000 0.782 85 E CB 2.324 31.751 29.700 -0.455 0.000 1.228 85 E HN 0.571 nan 8.360 nan 0.000 0.424 86 T N -1.179 113.260 114.554 -0.190 0.000 2.913 86 T HA 0.231 4.575 4.350 -0.011 0.000 0.297 86 T C 0.237 174.747 174.700 -0.317 0.000 1.029 86 T CA -0.223 61.821 62.100 -0.093 0.000 1.104 86 T CB 0.384 69.258 68.868 0.010 0.000 0.964 86 T HN 0.360 nan 8.240 nan 0.000 0.532 87 F N -0.110 119.870 119.950 0.050 0.000 2.637 87 F HA 0.287 4.806 4.527 -0.013 0.000 0.284 87 F C 1.519 177.298 175.800 -0.035 0.000 1.105 87 F CA -0.613 57.393 58.000 0.010 0.000 1.356 87 F CB 0.260 39.262 39.000 0.004 0.000 1.096 87 F HN 0.522 nan 8.300 nan 0.000 0.616 88 Q N 1.992 121.833 119.800 0.068 0.000 2.394 88 Q HA 0.158 4.492 4.340 -0.011 0.000 0.248 88 Q C -0.752 175.091 176.000 -0.262 0.000 0.992 88 Q CA 0.020 55.709 55.803 -0.191 0.000 0.888 88 Q CB 0.768 29.239 28.738 -0.444 0.000 1.257 88 Q HN 0.038 nan 8.270 nan 0.000 0.462 89 K N 2.362 122.603 120.400 -0.265 0.000 2.183 89 K HA 0.310 4.623 4.320 -0.011 0.000 0.274 89 K C -1.425 175.012 176.600 -0.271 0.000 1.009 89 K CA -0.218 55.978 56.287 -0.152 0.000 0.888 89 K CB 0.829 33.295 32.500 -0.057 0.000 1.078 89 K HN 0.496 nan 8.250 nan 0.000 0.459 90 Y N 0.514 120.873 120.300 0.098 0.000 2.409 90 Y HA 0.133 4.680 4.550 -0.004 0.000 0.343 90 Y C 1.430 177.389 175.900 0.099 0.000 0.973 90 Y CA -0.680 57.498 58.100 0.130 0.000 1.064 90 Y CB 2.154 40.759 38.460 0.241 0.000 1.207 90 Y HN 0.638 nan 8.280 nan 0.000 0.452 91 T N 2.469 117.159 114.554 0.227 0.000 2.803 91 T HA -0.165 4.178 4.350 -0.011 0.000 0.269 91 T C 1.706 176.489 174.700 0.138 0.000 1.052 91 T CA 2.021 64.207 62.100 0.143 0.000 1.136 91 T CB -0.285 68.646 68.868 0.105 0.000 0.864 91 T HN 0.718 nan 8.240 nan 0.000 0.467 92 I N -0.925 119.747 120.570 0.170 0.000 3.251 92 I HA 0.185 4.348 4.170 -0.011 0.000 0.277 92 I C 0.408 176.567 176.117 0.070 0.000 1.268 92 I CA 0.454 61.808 61.300 0.090 0.000 1.449 92 I CB -0.019 38.009 38.000 0.046 0.000 1.083 92 I HN -0.098 nan 8.210 nan 0.000 0.464 93 D N 2.249 122.742 120.400 0.155 0.000 2.454 93 D HA 0.170 4.803 4.640 -0.011 0.000 0.225 93 D C 0.086 176.449 176.300 0.106 0.000 1.081 93 D CA -0.198 53.885 54.000 0.138 0.000 0.864 93 D CB 0.943 41.917 40.800 0.291 0.000 1.040 93 D HN 0.196 nan 8.370 nan 0.000 0.517 94 Q N 2.310 122.141 119.800 0.052 0.000 2.186 94 Q HA 0.089 4.422 4.340 -0.011 0.000 0.241 94 Q C -0.107 175.901 176.000 0.014 0.000 0.849 94 Q CA -0.153 55.671 55.803 0.035 0.000 1.053 94 Q CB 0.688 29.440 28.738 0.023 0.000 1.146 94 Q HN 0.361 nan 8.270 nan 0.000 0.475 95 K N 1.280 121.687 120.400 0.012 0.000 2.267 95 K HA 0.196 4.509 4.320 -0.011 0.000 0.282 95 K C 0.298 176.895 176.600 -0.006 0.000 1.078 95 K CA -0.019 56.263 56.287 -0.009 0.000 0.903 95 K CB 0.526 33.010 32.500 -0.027 0.000 1.111 95 K HN -0.156 nan 8.250 nan 0.000 0.475 96 K N 2.188 122.582 120.400 -0.009 0.000 2.374 96 K HA -0.014 4.299 4.320 -0.011 0.000 0.202 96 K C 0.640 177.230 176.600 -0.017 0.000 1.040 96 K CA 0.131 56.412 56.287 -0.009 0.000 1.085 96 K CB 0.550 33.048 32.500 -0.003 0.000 0.873 96 K HN 0.662 nan 8.250 nan 0.000 0.539 97 D N 0.224 120.611 120.400 -0.022 0.000 2.277 97 D HA -0.077 4.556 4.640 -0.011 0.000 0.208 97 D C 0.582 176.864 176.300 -0.029 0.000 0.962 97 D CA 0.925 54.911 54.000 -0.024 0.000 0.865 97 D CB 0.313 41.098 40.800 -0.025 0.000 0.939 97 D HN -0.043 nan 8.370 nan 0.000 0.510 98 T N -2.134 112.398 114.554 -0.036 0.000 2.886 98 T HA 0.540 4.883 4.350 -0.011 0.000 0.330 98 T C -0.877 173.786 174.700 -0.060 0.000 1.488 98 T CA -0.092 61.980 62.100 -0.047 0.000 1.054 98 T CB 1.503 70.343 68.868 -0.047 0.000 1.348 98 T HN -0.062 nan 8.240 nan 0.000 0.489 99 A N 2.332 125.102 122.820 -0.084 0.000 2.308 99 A HA 0.535 4.849 4.320 -0.011 0.000 0.217 99 A C 0.596 178.104 177.584 -0.128 0.000 1.216 99 A CA 0.061 52.030 52.037 -0.113 0.000 0.864 99 A CB -0.030 18.865 19.000 -0.175 0.000 0.902 99 A HN 0.695 nan 8.150 nan 0.000 0.499 100 V N 1.512 121.364 119.914 -0.102 0.000 2.521 100 V HA 0.118 4.232 4.120 -0.011 0.000 0.286 100 V C 1.026 177.045 176.094 -0.125 0.000 1.034 100 V CA 0.176 62.423 62.300 -0.088 0.000 1.045 100 V CB 0.598 32.388 31.823 -0.057 0.000 0.974 100 V HN 0.456 nan 8.190 nan 0.000 0.480 101 R N 2.984 123.383 120.500 -0.169 0.000 2.509 101 R HA 0.407 4.740 4.340 -0.011 0.000 0.297 101 R C 0.447 176.584 176.300 -0.270 0.000 0.951 101 R CA 0.492 56.376 56.100 -0.360 0.000 1.103 101 R CB 1.413 31.217 30.300 -0.826 0.000 1.283 101 R HN 0.854 nan 8.270 nan 0.000 0.534 102 G N 0.520 109.301 108.800 -0.031 0.000 2.441 102 G HA2 0.413 4.366 3.960 -0.011 0.000 0.294 102 G HA3 0.413 4.366 3.960 -0.011 0.000 0.294 102 G C -2.380 172.566 174.900 0.076 0.000 1.393 102 G CA -0.591 44.548 45.100 0.064 0.000 0.796 102 G HN -0.009 nan 8.290 nan 0.000 0.494 103 L N -0.097 121.154 121.223 0.047 0.000 2.455 103 L HA 0.902 5.235 4.340 -0.011 0.000 0.264 103 L C -0.365 176.476 176.870 -0.048 0.000 0.968 103 L CA -0.577 54.266 54.840 0.005 0.000 0.827 103 L CB 1.970 44.022 42.059 -0.012 0.000 1.317 103 L HN 1.472 nan 8.230 nan 0.000 0.407 104 A N 4.577 127.323 122.820 -0.123 0.000 2.273 104 A HA 0.765 5.078 4.320 -0.011 0.000 0.315 104 A C -0.610 176.881 177.584 -0.155 0.000 1.256 104 A CA -0.615 51.279 52.037 -0.238 0.000 0.851 104 A CB 0.584 19.186 19.000 -0.665 0.000 1.172 104 A HN 0.767 nan 8.150 nan 0.000 0.508 105 R N 2.947 123.389 120.500 -0.096 0.000 2.312 105 R HA 0.691 5.024 4.340 -0.011 0.000 0.311 105 R C -1.441 174.789 176.300 -0.118 0.000 1.004 105 R CA -0.289 55.765 56.100 -0.076 0.000 0.902 105 R CB 0.562 30.845 30.300 -0.027 0.000 1.073 105 R HN 0.627 nan 8.270 nan 0.000 0.457 106 I N 4.920 125.390 120.570 -0.168 0.000 2.436 106 I HA 0.359 4.523 4.170 -0.011 0.000 0.289 106 I C -0.984 175.002 176.117 -0.218 0.000 1.010 106 I CA -1.065 60.045 61.300 -0.317 0.000 1.098 106 I CB 2.200 39.965 38.000 -0.392 0.000 1.266 106 I HN 0.351 nan 8.210 nan 0.000 0.434 107 V N 5.592 125.377 119.914 -0.214 0.000 2.638 107 V HA 0.291 4.404 4.120 -0.011 0.000 0.306 107 V C -0.277 175.746 176.094 -0.118 0.000 1.052 107 V CA -0.693 61.533 62.300 -0.123 0.000 0.885 107 V CB 1.978 33.758 31.823 -0.072 0.000 0.999 107 V HN 0.711 nan 8.190 nan 0.000 0.424 108 Q N 2.018 121.773 119.800 -0.075 0.000 2.313 108 Q HA 0.360 4.694 4.340 -0.011 0.000 0.266 108 Q C 0.387 176.371 176.000 -0.026 0.000 0.989 108 Q CA -0.060 55.715 55.803 -0.046 0.000 0.890 108 Q CB 1.436 30.167 28.738 -0.011 0.000 1.200 108 Q HN 0.831 nan 8.270 nan 0.000 0.396 109 V N 0.323 120.227 119.914 -0.016 0.000 3.432 109 V HA 0.621 4.735 4.120 -0.011 0.000 0.298 109 V C 0.267 176.363 176.094 0.003 0.000 1.464 109 V CA 0.307 62.601 62.300 -0.010 0.000 1.046 109 V CB 0.403 32.218 31.823 -0.014 0.000 0.887 109 V HN 0.637 nan 8.190 nan 0.000 0.441 110 G N -0.534 108.273 108.800 0.012 0.000 2.660 110 G HA2 0.429 4.382 3.960 -0.011 0.000 0.290 110 G HA3 0.429 4.382 3.960 -0.011 0.000 0.290 110 G C -0.044 174.874 174.900 0.030 0.000 1.432 110 G CA 0.300 45.412 45.100 0.020 0.000 0.807 110 G HN 0.014 nan 8.290 nan 0.000 0.485 111 E N -0.462 119.760 120.200 0.036 0.000 2.065 111 E HA -0.168 4.175 4.350 -0.011 0.000 0.201 111 E C 0.340 176.976 176.600 0.059 0.000 1.016 111 E CA 1.402 57.833 56.400 0.052 0.000 0.818 111 E CB 0.037 29.767 29.700 0.050 0.000 0.749 111 E HN 0.330 nan 8.360 nan 0.000 0.453 112 N N 0.239 118.964 118.700 0.041 0.000 2.696 112 N HA 0.155 4.888 4.740 -0.011 0.000 0.308 112 N C -1.460 174.060 175.510 0.017 0.000 1.915 112 N CA -0.039 53.027 53.050 0.028 0.000 0.906 112 N CB 1.255 39.758 38.487 0.026 0.000 1.284 112 N HN 0.013 nan 8.380 nan 0.000 0.488 113 K N 0.479 120.892 120.400 0.022 0.000 2.550 113 K HA 0.310 4.623 4.320 -0.011 0.000 0.252 113 K C -1.243 175.376 176.600 0.031 0.000 0.943 113 K CA -0.420 55.889 56.287 0.038 0.000 0.806 113 K CB 1.391 33.917 32.500 0.042 0.000 1.289 113 K HN 0.098 nan 8.250 nan 0.000 0.435 114 T N 1.185 115.778 114.554 0.064 0.000 2.863 114 T HA 0.516 4.859 4.350 -0.011 0.000 0.285 114 T C -0.819 173.904 174.700 0.039 0.000 1.009 114 T CA -0.955 61.127 62.100 -0.029 0.000 0.989 114 T CB 1.433 70.200 68.868 -0.168 0.000 1.004 114 T HN 0.411 nan 8.240 nan 0.000 0.455 115 L N 2.483 123.661 121.223 -0.074 0.000 2.307 115 L HA 0.748 5.082 4.340 -0.011 0.000 0.282 115 L C -1.701 175.121 176.870 -0.080 0.000 1.051 115 L CA -0.694 54.173 54.840 0.045 0.000 0.804 115 L CB 0.371 42.436 42.059 0.011 0.000 1.197 115 L HN 0.685 nan 8.230 nan 0.000 0.431 116 F N 3.335 123.351 119.950 0.110 0.000 2.427 116 F HA 0.338 4.856 4.527 -0.015 0.000 0.348 116 F C -0.187 175.661 175.800 0.081 0.000 1.125 116 F CA -0.903 57.116 58.000 0.032 0.000 0.989 116 F CB 1.271 40.239 39.000 -0.053 0.000 1.165 116 F HN 0.425 nan 8.300 nan 0.000 0.442 117 D N 4.968 125.483 120.400 0.192 0.000 2.428 117 D HA 0.388 5.021 4.640 -0.011 0.000 0.221 117 D C -0.654 175.635 176.300 -0.018 0.000 1.123 117 D CA 0.009 54.107 54.000 0.164 0.000 0.869 117 D CB 0.412 41.353 40.800 0.234 0.000 1.032 117 D HN 0.398 nan 8.370 nan 0.000 0.506 118 I N 2.741 123.253 120.570 -0.098 0.000 2.404 118 I HA 0.328 4.492 4.170 -0.011 0.000 0.293 118 I C 0.393 176.446 176.117 -0.106 0.000 0.992 118 I CA -0.465 60.787 61.300 -0.081 0.000 1.149 118 I CB 2.085 40.065 38.000 -0.034 0.000 1.315 118 I HN 0.302 nan 8.210 nan 0.000 0.446 119 T N 2.892 117.411 114.554 -0.058 0.000 2.893 119 T HA 0.814 5.158 4.350 -0.011 0.000 0.291 119 T C -0.722 173.971 174.700 -0.012 0.000 1.028 119 T CA -0.779 61.287 62.100 -0.057 0.000 0.995 119 T CB 1.911 70.742 68.868 -0.063 0.000 1.051 119 T HN 0.190 nan 8.240 nan 0.000 0.470 120 V N 2.593 122.486 119.914 -0.035 0.000 2.735 120 V HA 0.701 4.814 4.120 -0.011 0.000 0.310 120 V C -0.432 175.592 176.094 -0.116 0.000 1.061 120 V CA -0.860 61.405 62.300 -0.058 0.000 0.913 120 V CB 1.804 33.582 31.823 -0.076 0.000 1.005 120 V HN 1.079 nan 8.190 nan 0.000 0.428 121 N N 1.835 120.434 118.700 -0.169 0.000 2.367 121 N HA 0.459 5.193 4.740 -0.011 0.000 0.278 121 N C 0.361 175.755 175.510 -0.193 0.000 1.117 121 N CA 0.376 53.334 53.050 -0.153 0.000 0.867 121 N CB 2.282 40.704 38.487 -0.108 0.000 1.649 121 N HN 1.043 nan 8.380 nan 0.000 0.479 122 G N 0.833 109.534 108.800 -0.164 0.000 2.141 122 G HA2 -0.228 3.726 3.960 -0.011 0.000 0.242 122 G HA3 -0.228 3.726 3.960 -0.011 0.000 0.242 122 G C 0.050 174.845 174.900 -0.175 0.000 0.982 122 G CA 0.392 45.398 45.100 -0.157 0.000 0.662 122 G HN 0.917 nan 8.290 nan 0.000 0.527 123 V N -2.239 117.550 119.914 -0.207 0.000 2.607 123 V HA 0.718 4.832 4.120 -0.011 0.000 0.289 123 V C -0.505 175.495 176.094 -0.157 0.000 1.053 123 V CA -1.244 60.909 62.300 -0.244 0.000 0.996 123 V CB 1.525 33.166 31.823 -0.303 0.000 0.995 123 V HN -0.017 nan 8.190 nan 0.000 0.476 124 P HA 0.076 nan 4.420 nan 0.000 0.220 124 P C 0.270 177.574 177.300 0.008 0.000 1.152 124 P CA 0.919 63.946 63.100 -0.122 0.000 0.812 124 P CB 0.262 31.846 31.700 -0.193 0.000 0.792 125 E N -0.273 119.875 120.200 -0.086 0.000 2.166 125 E HA 0.537 4.880 4.350 -0.011 0.000 0.275 125 E C -0.358 176.116 176.600 -0.210 0.000 0.941 125 E CA -0.974 55.374 56.400 -0.087 0.000 0.784 125 E CB 1.689 31.296 29.700 -0.156 0.000 1.115 125 E HN -0.039 nan 8.360 nan 0.000 0.399 126 A N 2.390 124.837 122.820 -0.622 0.000 2.386 126 A HA 0.706 5.019 4.320 -0.011 0.000 0.248 126 A C 0.523 177.673 177.584 -0.723 0.000 1.082 126 A CA 0.720 52.122 52.037 -1.058 0.000 0.789 126 A CB 0.521 18.636 19.000 -1.475 0.000 1.025 126 A HN 0.739 nan 8.150 nan 0.000 0.490 127 G N 0.449 108.634 108.800 -1.025 0.000 2.343 127 G HA2 0.306 4.259 3.960 -0.011 0.000 0.289 127 G HA3 0.306 4.259 3.960 -0.011 0.000 0.289 127 G C -1.568 173.101 174.900 -0.385 0.000 1.295 127 G CA -0.952 43.743 45.100 -0.675 0.000 0.869 127 G HN 0.741 nan 8.290 nan 0.000 0.522 128 N N 0.130 118.751 118.700 -0.133 0.000 2.419 128 N HA 0.611 5.344 4.740 -0.011 0.000 0.264 128 N C -1.135 174.141 175.510 -0.391 0.000 1.031 128 N CA -0.034 52.954 53.050 -0.103 0.000 0.951 128 N CB 0.676 39.131 38.487 -0.054 0.000 1.101 128 N HN 0.382 nan 8.380 nan 0.000 0.488 129 Y N 1.131 121.210 120.300 -0.369 0.000 2.453 129 Y HA 0.395 4.933 4.550 -0.021 0.000 0.326 129 Y C 0.536 176.116 175.900 -0.533 0.000 1.186 129 Y CA -0.367 57.530 58.100 -0.338 0.000 1.200 129 Y CB 1.163 39.564 38.460 -0.098 0.000 1.247 129 Y HN 0.395 nan 8.280 nan 0.000 0.482 130 H N 0.470 119.592 119.070 0.087 0.000 2.637 130 H HA 0.735 5.305 4.556 0.024 0.000 0.363 130 H C -1.000 174.316 175.328 -0.020 0.000 1.131 130 H CA -0.985 55.080 56.048 0.028 0.000 1.183 130 H CB 1.918 31.678 29.762 -0.004 0.000 1.637 130 H HN 0.743 nan 8.280 nan 0.000 0.531 131 A N 2.023 124.889 122.820 0.075 0.000 2.325 131 A HA 0.671 4.985 4.320 -0.011 0.000 0.333 131 A C -0.196 177.403 177.584 0.025 0.000 1.155 131 A CA -0.506 51.474 52.037 -0.095 0.000 0.814 131 A CB 0.944 19.792 19.000 -0.254 0.000 1.206 131 A HN 0.757 nan 8.150 nan 0.000 0.482 132 S N 0.492 116.104 115.700 -0.147 0.000 2.607 132 S HA 0.781 5.244 4.470 -0.011 0.000 0.273 132 S C -0.984 173.561 174.600 -0.092 0.000 1.148 132 S CA -0.610 57.574 58.200 -0.027 0.000 0.833 132 S CB 0.889 64.087 63.200 -0.004 0.000 1.130 132 S HN 0.590 nan 8.310 nan 0.000 0.470 133 I N 1.914 122.540 120.570 0.094 0.000 2.406 133 I HA 0.430 4.593 4.170 -0.011 0.000 0.290 133 I C 0.119 176.400 176.117 0.273 0.000 0.999 133 I CA -0.543 60.898 61.300 0.235 0.000 1.124 133 I CB 1.407 39.671 38.000 0.440 0.000 1.289 133 I HN 0.640 nan 8.210 nan 0.000 0.441 134 H N 4.332 123.463 119.070 0.102 0.000 2.544 134 H HA 0.197 4.744 4.556 -0.015 0.000 0.342 134 H C 0.359 175.711 175.328 0.039 0.000 1.185 134 H CA -0.511 55.589 56.048 0.086 0.000 1.264 134 H CB 1.941 31.720 29.762 0.028 0.000 1.607 134 H HN 0.669 nan 8.280 nan 0.000 0.550 135 E N 1.044 121.322 120.200 0.129 0.000 2.107 135 E HA -0.014 4.330 4.350 -0.011 0.000 0.191 135 E C -0.170 176.377 176.600 -0.088 0.000 0.982 135 E CA 0.845 57.226 56.400 -0.032 0.000 0.809 135 E CB 0.376 30.100 29.700 0.040 0.000 0.756 135 E HN 0.314 nan 8.360 nan 0.000 0.459 136 K N 0.409 120.804 120.400 -0.009 0.000 2.118 136 K HA 0.332 4.645 4.320 -0.011 0.000 0.254 136 K C 0.451 177.034 176.600 -0.029 0.000 0.961 136 K CA -0.117 56.151 56.287 -0.031 0.000 0.876 136 K CB 1.757 34.248 32.500 -0.015 0.000 1.077 136 K HN 0.124 nan 8.250 nan 0.000 0.440 137 G N 1.011 109.786 108.800 -0.041 0.000 3.327 137 G HA2 -0.087 3.866 3.960 -0.011 0.000 0.240 137 G HA3 -0.087 3.866 3.960 -0.011 0.000 0.240 137 G C -0.135 174.733 174.900 -0.054 0.000 1.222 137 G CA 0.052 45.132 45.100 -0.034 0.000 0.871 137 G HN 0.494 nan 8.290 nan 0.000 0.525 138 D N 1.089 121.449 120.400 -0.065 0.000 2.428 138 D HA 0.189 4.823 4.640 -0.011 0.000 0.221 138 D C 1.116 177.324 176.300 -0.152 0.000 1.123 138 D CA -0.628 53.317 54.000 -0.092 0.000 0.869 138 D CB 1.365 42.125 40.800 -0.066 0.000 1.032 138 D HN 0.053 nan 8.370 nan 0.000 0.506 139 V N 1.871 121.638 119.914 -0.245 0.000 3.177 139 V HA 0.125 4.238 4.120 -0.011 0.000 0.342 139 V C 1.630 177.425 176.094 -0.498 0.000 1.379 139 V CA 0.364 62.392 62.300 -0.453 0.000 1.191 139 V CB -0.582 30.769 31.823 -0.786 0.000 1.167 139 V HN 0.441 nan 8.190 nan 0.000 0.471 140 S N 0.078 115.620 115.700 -0.263 0.000 2.400 140 S HA -0.156 4.307 4.470 -0.011 0.000 0.232 140 S C 1.568 176.077 174.600 -0.151 0.000 1.025 140 S CA 1.515 59.607 58.200 -0.181 0.000 0.993 140 S CB -0.318 62.824 63.200 -0.097 0.000 0.808 140 S HN 0.666 nan 8.310 nan 0.000 0.478 141 K N 1.197 121.509 120.400 -0.147 0.000 2.618 141 K HA 0.361 4.674 4.320 -0.011 0.000 0.207 141 K C 0.910 177.458 176.600 -0.086 0.000 1.058 141 K CA 0.341 56.577 56.287 -0.085 0.000 1.086 141 K CB -0.157 32.309 32.500 -0.057 0.000 0.827 141 K HN 0.496 nan 8.250 nan 0.000 0.481 142 G N 0.380 109.081 108.800 -0.166 0.000 2.547 142 G HA2 -0.372 3.581 3.960 -0.011 0.000 0.271 142 G HA3 -0.372 3.581 3.960 -0.011 0.000 0.271 142 G C 0.777 175.609 174.900 -0.114 0.000 1.209 142 G CA 0.377 45.424 45.100 -0.088 0.000 0.959 142 G HN 0.308 nan 8.290 nan 0.000 0.563 143 V N -1.566 118.307 119.914 -0.068 0.000 2.407 143 V HA -0.049 4.065 4.120 -0.011 0.000 0.248 143 V C 2.436 178.462 176.094 -0.112 0.000 1.055 143 V CA 2.866 65.078 62.300 -0.147 0.000 1.049 143 V CB -0.706 31.033 31.823 -0.140 0.000 0.662 143 V HN 0.682 nan 8.190 nan 0.000 0.455 144 E N 2.266 122.432 120.200 -0.057 0.000 2.265 144 E HA -0.121 4.222 4.350 -0.011 0.000 0.196 144 E C 2.239 178.818 176.600 -0.034 0.000 0.996 144 E CA 1.610 57.992 56.400 -0.030 0.000 0.832 144 E CB -0.423 29.267 29.700 -0.017 0.000 0.756 144 E HN 0.902 nan 8.360 nan 0.000 0.491 145 S N 0.056 115.719 115.700 -0.062 0.000 2.577 145 S HA 0.016 4.480 4.470 -0.011 0.000 0.219 145 S C 1.611 176.184 174.600 -0.045 0.000 0.962 145 S CA 0.467 58.635 58.200 -0.053 0.000 0.921 145 S CB -0.189 62.965 63.200 -0.076 0.000 0.789 145 S HN 0.250 nan 8.310 nan 0.000 0.497 146 T N -1.616 112.911 114.554 -0.045 0.000 3.107 146 T HA 0.515 4.859 4.350 -0.011 0.000 0.249 146 T C 1.254 176.008 174.700 0.090 0.000 1.096 146 T CA 0.347 62.439 62.100 -0.014 0.000 1.012 146 T CB -0.597 68.221 68.868 -0.083 0.000 0.977 146 T HN 1.025 nan 8.240 nan 0.000 0.527 147 G N 1.832 110.688 108.800 0.093 0.000 2.645 147 G HA2 -0.202 3.752 3.960 -0.011 0.000 0.239 147 G HA3 -0.202 3.752 3.960 -0.011 0.000 0.239 147 G C -0.608 174.409 174.900 0.195 0.000 1.331 147 G CA -0.354 44.811 45.100 0.109 0.000 0.890 147 G HN 0.691 nan 8.290 nan 0.000 0.572 148 K N -1.037 119.418 120.400 0.092 0.000 2.132 148 K HA 0.542 4.856 4.320 -0.011 0.000 0.240 148 K C 0.614 177.096 176.600 -0.196 0.000 1.036 148 K CA -0.346 55.941 56.287 -0.001 0.000 0.888 148 K CB 0.646 33.142 32.500 -0.006 0.000 1.071 148 K HN 0.529 nan 8.250 nan 0.000 0.502 149 V N 1.763 121.450 119.914 -0.378 0.000 2.521 149 V HA -0.036 4.077 4.120 -0.011 0.000 0.286 149 V C 0.187 176.197 176.094 -0.139 0.000 1.034 149 V CA 0.255 62.251 62.300 -0.508 0.000 1.045 149 V CB 0.570 32.149 31.823 -0.407 0.000 0.974 149 V HN 0.831 nan 8.190 nan 0.000 0.480 150 W N 4.652 125.812 121.300 -0.234 0.000 2.699 150 W HA 0.258 4.908 4.660 -0.017 0.000 0.265 150 W C 0.673 177.153 176.519 -0.066 0.000 1.210 150 W CA 0.463 57.743 57.345 -0.108 0.000 1.414 150 W CB 0.347 29.778 29.460 -0.048 0.000 1.043 150 W HN 0.651 nan 8.180 nan 0.000 0.599 151 H N 0.461 119.458 119.070 -0.122 0.000 2.759 151 H HA 0.377 4.924 4.556 -0.016 0.000 0.354 151 H C -1.266 173.841 175.328 -0.368 0.000 1.074 151 H CA -0.785 55.028 56.048 -0.393 0.000 1.226 151 H CB 1.288 30.781 29.762 -0.449 0.000 1.648 151 H HN -0.433 nan 8.280 nan 0.000 0.529 152 K N 4.709 124.590 120.400 -0.866 0.000 2.206 152 K HA 0.270 4.584 4.320 -0.011 0.000 0.264 152 K C -1.276 174.884 176.600 -0.733 0.000 0.967 152 K CA -0.659 55.276 56.287 -0.587 0.000 0.844 152 K CB 0.484 32.753 32.500 -0.385 0.000 1.099 152 K HN 0.450 nan 8.250 nan 0.000 0.441 153 F N 2.498 122.298 119.950 -0.250 0.000 2.404 153 F HA 0.186 4.727 4.527 0.024 0.000 0.345 153 F C 1.596 177.347 175.800 -0.080 0.000 1.110 153 F CA -0.365 57.551 58.000 -0.139 0.000 1.130 153 F CB 1.101 40.059 39.000 -0.071 0.000 1.129 153 F HN 0.505 nan 8.300 nan 0.000 0.500 154 D N 1.437 121.893 120.400 0.093 0.000 2.234 154 D HA -0.059 4.574 4.640 -0.011 0.000 0.205 154 D C 0.175 176.550 176.300 0.125 0.000 0.962 154 D CA 0.978 55.017 54.000 0.066 0.000 0.855 154 D CB 0.088 40.902 40.800 0.024 0.000 0.951 154 D HN 0.562 nan 8.370 nan 0.000 0.500 155 E N 2.128 122.419 120.200 0.153 0.000 2.259 155 E HA 0.182 4.525 4.350 -0.011 0.000 0.281 155 E C -2.062 174.611 176.600 0.122 0.000 1.037 155 E CA -1.413 55.064 56.400 0.127 0.000 0.854 155 E CB 0.849 30.621 29.700 0.121 0.000 1.051 155 E HN 0.123 nan 8.360 nan 0.000 0.409 156 P HA 0.218 nan 4.420 nan 0.000 0.276 156 P C -0.539 176.771 177.300 0.017 0.000 1.252 156 P CA -0.373 62.745 63.100 0.029 0.000 0.802 156 P CB 0.849 32.550 31.700 0.003 0.000 1.035 157 I N 0.840 121.400 120.570 -0.017 0.000 2.330 157 I HA 0.218 4.382 4.170 -0.011 0.000 0.286 157 I C 0.665 176.821 176.117 0.066 0.000 1.025 157 I CA -0.398 60.916 61.300 0.022 0.000 1.197 157 I CB 0.573 38.586 38.000 0.022 0.000 1.358 157 I HN 0.149 nan 8.210 nan 0.000 0.467 158 E N 5.644 125.906 120.200 0.103 0.000 2.180 158 E HA 0.226 4.569 4.350 -0.011 0.000 0.283 158 E C -0.981 175.703 176.600 0.140 0.000 1.061 158 E CA -0.346 56.187 56.400 0.222 0.000 0.861 158 E CB 0.986 30.867 29.700 0.301 0.000 1.056 158 E HN 0.568 nan 8.360 nan 0.000 0.407 159 C N 4.742 123.989 119.300 -0.089 0.000 2.248 159 C HA 0.312 4.765 4.460 -0.011 0.000 0.320 159 C C 0.200 174.879 174.990 -0.518 0.000 1.065 159 C CA -0.563 58.336 59.018 -0.198 0.000 1.558 159 C CB -1.420 26.169 27.740 -0.252 0.000 1.787 159 C HN 0.796 nan 8.230 nan 0.000 0.426 160 F N 0.275 120.231 119.950 0.010 0.000 2.746 160 F HA 0.226 4.728 4.527 -0.041 0.000 0.320 160 F C 0.910 176.839 175.800 0.215 0.000 1.097 160 F CA -0.252 57.743 58.000 -0.009 0.000 1.195 160 F CB 0.062 39.045 39.000 -0.028 0.000 1.056 160 F HN 0.407 nan 8.300 nan 0.000 0.562 161 N N 2.365 121.262 118.700 0.329 0.000 2.411 161 N HA 0.010 4.743 4.740 -0.011 0.000 0.259 161 N C -0.165 175.467 175.510 0.204 0.000 1.103 161 N CA 0.051 53.240 53.050 0.231 0.000 0.954 161 N CB 0.778 39.334 38.487 0.115 0.000 1.085 161 N HN 0.325 nan 8.380 nan 0.000 0.485 162 E N 0.985 121.233 120.200 0.079 0.000 2.166 162 E HA 0.037 4.381 4.350 -0.011 0.000 0.279 162 E C 0.401 176.883 176.600 -0.196 0.000 1.095 162 E CA -0.150 56.073 56.400 -0.295 0.000 0.888 162 E CB 0.436 29.964 29.700 -0.287 0.000 1.041 162 E HN 0.602 nan 8.360 nan 0.000 0.414 163 S N 2.798 118.366 115.700 -0.221 0.000 2.502 163 S HA 0.047 4.511 4.470 -0.011 0.000 0.215 163 S C 0.264 174.779 174.600 -0.142 0.000 1.009 163 S CA -0.372 57.747 58.200 -0.136 0.000 0.908 163 S CB 0.502 63.639 63.200 -0.105 0.000 0.801 163 S HN 0.461 nan 8.310 nan 0.000 0.505 164 D N 0.523 120.808 120.400 -0.193 0.000 2.542 164 D HA 0.377 5.011 4.640 -0.011 0.000 0.252 164 D C 0.213 176.415 176.300 -0.164 0.000 1.222 164 D CA -0.464 53.446 54.000 -0.151 0.000 0.895 164 D CB 1.604 42.322 40.800 -0.138 0.000 1.207 164 D HN -0.009 nan 8.370 nan 0.000 0.558 165 L N 3.285 124.436 121.223 -0.119 0.000 2.209 165 L HA 0.207 4.540 4.340 -0.011 0.000 0.207 165 L C 2.470 179.290 176.870 -0.083 0.000 1.094 165 L CA 1.354 56.131 54.840 -0.105 0.000 0.790 165 L CB -0.442 41.574 42.059 -0.072 0.000 0.932 165 L HN 0.613 nan 8.230 nan 0.000 0.447 166 G N -1.035 107.721 108.800 -0.072 0.000 2.394 166 G HA2 -0.200 3.754 3.960 -0.011 0.000 0.215 166 G HA3 -0.200 3.754 3.960 -0.011 0.000 0.215 166 G C 1.737 176.602 174.900 -0.058 0.000 1.165 166 G CA 0.320 45.387 45.100 -0.055 0.000 0.784 166 G HN 0.283 nan 8.290 nan 0.000 0.535 167 K N -0.036 120.318 120.400 -0.075 0.000 2.361 167 K HA 0.065 4.378 4.320 -0.011 0.000 0.194 167 K C 0.516 177.061 176.600 -0.091 0.000 1.032 167 K CA -0.103 56.141 56.287 -0.071 0.000 1.048 167 K CB 0.133 32.592 32.500 -0.069 0.000 0.842 167 K HN 0.340 nan 8.250 nan 0.000 0.526 168 N N 1.511 120.128 118.700 -0.138 0.000 2.648 168 N HA -0.183 4.551 4.740 -0.011 0.000 0.265 168 N C -1.283 174.059 175.510 -0.280 0.000 1.100 168 N CA 0.222 53.145 53.050 -0.211 0.000 0.715 168 N CB -0.984 37.450 38.487 -0.089 0.000 0.881 168 N HN 0.107 nan 8.380 nan 0.000 0.548 169 L N 1.511 122.512 121.223 -0.369 0.000 2.322 169 L HA 0.611 4.945 4.340 -0.011 0.000 0.269 169 L C -0.344 176.203 176.870 -0.539 0.000 1.012 169 L CA -0.890 53.763 54.840 -0.312 0.000 0.815 169 L CB 1.272 43.222 42.059 -0.182 0.000 1.295 169 L HN 0.075 nan 8.230 nan 0.000 0.438 170 Y N -0.552 119.668 120.300 -0.132 0.000 2.598 170 Y HA 0.606 5.146 4.550 -0.017 0.000 0.340 170 Y C 0.233 176.037 175.900 -0.160 0.000 1.038 170 Y CA -0.603 57.418 58.100 -0.131 0.000 1.100 170 Y CB 2.408 40.776 38.460 -0.153 0.000 1.281 170 Y HN 0.602 nan 8.280 nan 0.000 0.488 171 S N -0.151 115.575 115.700 0.044 0.000 2.632 171 S HA 0.994 5.457 4.470 -0.011 0.000 0.289 171 S C -0.604 173.985 174.600 -0.018 0.000 1.115 171 S CA -0.405 57.775 58.200 -0.034 0.000 0.889 171 S CB 2.230 65.407 63.200 -0.039 0.000 1.116 171 S HN 1.185 nan 8.310 nan 0.000 0.486 172 G N 0.011 108.781 108.800 -0.050 0.000 2.559 172 G HA2 0.711 4.665 3.960 -0.011 0.000 0.291 172 G HA3 0.711 4.665 3.960 -0.011 0.000 0.291 172 G C -2.106 172.760 174.900 -0.057 0.000 1.424 172 G CA -0.942 44.138 45.100 -0.034 0.000 0.786 172 G HN 1.067 nan 8.290 nan 0.000 0.485 173 K N -1.356 119.006 120.400 -0.064 0.000 2.587 173 K HA 0.784 5.097 4.320 -0.011 0.000 0.276 173 K C -1.669 174.834 176.600 -0.161 0.000 0.956 173 K CA -0.800 55.409 56.287 -0.129 0.000 0.857 173 K CB 2.068 34.468 32.500 -0.167 0.000 1.431 173 K HN 0.848 nan 8.250 nan 0.000 0.420 174 T N 0.927 115.334 114.554 -0.244 0.000 2.749 174 T HA 0.567 4.910 4.350 -0.011 0.000 0.310 174 T C -1.842 172.632 174.700 -0.377 0.000 1.496 174 T CA -0.691 61.260 62.100 -0.249 0.000 1.006 174 T CB 0.796 69.623 68.868 -0.069 0.000 1.457 174 T HN 0.417 nan 8.240 nan 0.000 0.497 175 F N 2.150 122.126 119.950 0.044 0.000 2.436 175 F HA 0.721 5.279 4.527 0.052 0.000 0.340 175 F C 0.127 175.970 175.800 0.072 0.000 1.113 175 F CA -0.817 57.219 58.000 0.061 0.000 1.022 175 F CB 1.393 40.430 39.000 0.061 0.000 1.128 175 F HN 0.223 nan 8.300 nan 0.000 0.466 176 L N 2.182 123.573 121.223 0.279 0.000 2.323 176 L HA 0.743 5.076 4.340 -0.011 0.000 0.265 176 L C -0.426 176.680 176.870 0.393 0.000 1.012 176 L CA -0.817 54.144 54.840 0.201 0.000 0.820 176 L CB 2.442 44.395 42.059 -0.177 0.000 1.334 176 L HN 0.695 nan 8.230 nan 0.000 0.427 177 S N 0.427 116.383 115.700 0.427 0.000 2.595 177 S HA 0.956 5.419 4.470 -0.011 0.000 0.281 177 S C -1.088 173.834 174.600 0.536 0.000 1.117 177 S CA -0.556 57.943 58.200 0.499 0.000 0.873 177 S CB 2.472 65.846 63.200 0.290 0.000 1.108 177 S HN 0.889 nan 8.310 nan 0.000 0.477 178 A N 1.472 124.587 122.820 0.491 0.000 2.515 178 A HA 0.869 5.183 4.320 -0.011 0.000 0.298 178 A C -2.986 174.660 177.584 0.104 0.000 1.059 178 A CA -1.756 50.420 52.037 0.232 0.000 0.698 178 A CB 1.647 20.691 19.000 0.073 0.000 1.289 178 A HN 0.657 nan 8.150 nan 0.000 0.404 179 P HA 0.397 nan 4.420 nan 0.000 0.214 179 P C -1.149 176.110 177.300 -0.067 0.000 1.826 179 P CA 0.256 63.347 63.100 -0.015 0.000 0.977 179 P CB -0.515 31.175 31.700 -0.016 0.000 1.930 180 L N 2.266 123.458 121.223 -0.052 0.000 2.422 180 L HA 0.560 4.894 4.340 -0.011 0.000 0.264 180 L C -2.473 174.349 176.870 -0.080 0.000 0.984 180 L CA -2.798 51.990 54.840 -0.087 0.000 0.819 180 L CB 3.243 45.259 42.059 -0.072 0.000 1.330 180 L HN -0.095 nan 8.230 nan 0.000 0.410 181 P HA 0.148 nan 4.420 nan 0.000 0.276 181 P C 0.242 177.403 177.300 -0.231 0.000 1.244 181 P CA -0.324 62.674 63.100 -0.170 0.000 0.801 181 P CB 1.246 32.824 31.700 -0.203 0.000 1.006 182 T N 0.639 115.141 114.554 -0.087 0.000 2.759 182 T HA -0.113 4.230 4.350 -0.011 0.000 0.269 182 T C 1.419 176.113 174.700 -0.011 0.000 1.042 182 T CA 1.509 63.584 62.100 -0.041 0.000 1.140 182 T CB -0.598 68.274 68.868 0.007 0.000 0.864 182 T HN 0.622 nan 8.240 nan 0.000 0.455 183 W N 1.343 122.662 121.300 0.032 0.000 2.468 183 W HA -0.055 4.601 4.660 -0.007 0.000 0.262 183 W C 1.170 177.710 176.519 0.036 0.000 1.241 183 W CA 0.393 57.754 57.345 0.026 0.000 1.232 183 W CB -0.656 28.817 29.460 0.022 0.000 1.124 183 W HN 0.349 nan 8.180 nan 0.000 0.597 184 Q N 0.774 120.208 119.800 -0.609 0.000 2.425 184 Q HA 0.079 4.412 4.340 -0.011 0.000 0.204 184 Q C 2.341 178.211 176.000 -0.216 0.000 0.933 184 Q CA 0.497 55.994 55.803 -0.510 0.000 0.939 184 Q CB 0.152 28.520 28.738 -0.616 0.000 1.044 184 Q HN 0.406 nan 8.270 nan 0.000 0.513 185 L N -0.026 121.133 121.223 -0.107 0.000 2.298 185 L HA 0.079 4.412 4.340 -0.011 0.000 0.209 185 L C 0.546 177.401 176.870 -0.026 0.000 1.084 185 L CA -0.192 54.630 54.840 -0.030 0.000 0.816 185 L CB 0.173 42.291 42.059 0.098 0.000 0.967 185 L HN 0.174 nan 8.230 nan 0.000 0.460 186 I N 1.603 122.177 120.570 0.007 0.000 2.741 186 I HA 0.008 4.172 4.170 -0.011 0.000 0.288 186 I C 1.482 177.596 176.117 -0.005 0.000 1.192 186 I CA 1.152 62.468 61.300 0.026 0.000 1.426 186 I CB -0.447 37.590 38.000 0.062 0.000 1.367 186 I HN 0.426 nan 8.210 nan 0.000 0.563 187 G N 6.090 114.892 108.800 0.004 0.000 2.175 187 G HA2 -0.241 3.713 3.960 -0.011 0.000 0.244 187 G HA3 -0.241 3.713 3.960 -0.011 0.000 0.244 187 G C 0.665 175.539 174.900 -0.042 0.000 0.982 187 G CA -0.259 44.832 45.100 -0.014 0.000 0.641 187 G HN 0.559 nan 8.290 nan 0.000 0.527 188 R N 0.408 120.873 120.500 -0.059 0.000 2.549 188 R HA 0.632 4.966 4.340 -0.011 0.000 0.259 188 R C 0.447 176.774 176.300 0.046 0.000 1.095 188 R CA 0.206 56.264 56.100 -0.071 0.000 1.148 188 R CB 0.870 31.048 30.300 -0.204 0.000 1.181 188 R HN 0.504 nan 8.270 nan 0.000 0.571 189 S N 0.310 116.058 115.700 0.080 0.000 2.451 189 S HA 0.386 4.850 4.470 -0.011 0.000 0.301 189 S C -0.684 174.052 174.600 0.226 0.000 1.116 189 S CA -0.764 57.514 58.200 0.131 0.000 1.093 189 S CB 0.816 64.048 63.200 0.053 0.000 1.017 189 S HN 0.466 nan 8.310 nan 0.000 0.482 190 F N 3.257 123.283 119.950 0.127 0.000 2.410 190 F HA 0.641 5.144 4.527 -0.040 0.000 0.349 190 F C -0.781 175.073 175.800 0.090 0.000 1.117 190 F CA -0.520 57.574 58.000 0.156 0.000 1.104 190 F CB 1.090 40.194 39.000 0.174 0.000 1.122 190 F HN 0.485 nan 8.300 nan 0.000 0.483 191 V N 7.517 127.287 119.914 -0.240 0.000 2.588 191 V HA 0.456 4.570 4.120 -0.011 0.000 0.304 191 V C -0.245 175.670 176.094 -0.298 0.000 1.042 191 V CA -0.812 61.381 62.300 -0.178 0.000 0.877 191 V CB 1.837 33.556 31.823 -0.173 0.000 0.996 191 V HN 0.565 nan 8.190 nan 0.000 0.425 192 I N 4.141 124.477 120.570 -0.389 0.000 2.474 192 I HA 0.747 4.910 4.170 -0.011 0.000 0.294 192 I C -0.090 175.755 176.117 -0.453 0.000 1.005 192 I CA -0.177 60.843 61.300 -0.465 0.000 1.113 192 I CB 2.221 39.837 38.000 -0.639 0.000 1.289 192 I HN 0.775 nan 8.210 nan 0.000 0.436 193 S N 5.156 120.803 115.700 -0.087 0.000 2.579 193 S HA 0.708 5.172 4.470 -0.011 0.000 0.272 193 S C -1.076 173.562 174.600 0.064 0.000 1.141 193 S CA -0.929 57.293 58.200 0.037 0.000 0.843 193 S CB 2.798 66.006 63.200 0.012 0.000 1.122 193 S HN 0.676 nan 8.310 nan 0.000 0.468 194 K N 0.860 121.251 120.400 -0.014 0.000 2.523 194 K HA 0.493 4.806 4.320 -0.011 0.000 0.257 194 K C -0.634 175.912 176.600 -0.090 0.000 0.932 194 K CA -0.479 55.672 56.287 -0.227 0.000 0.812 194 K CB 2.141 34.107 32.500 -0.890 0.000 1.326 194 K HN 0.983 nan 8.250 nan 0.000 0.433 195 S N 3.499 119.154 115.700 -0.074 0.000 2.552 195 S HA 0.134 4.597 4.470 -0.011 0.000 0.289 195 S C 0.492 175.053 174.600 -0.064 0.000 1.304 195 S CA -0.588 57.586 58.200 -0.042 0.000 1.063 195 S CB 0.060 63.234 63.200 -0.044 0.000 0.848 195 S HN 0.477 nan 8.310 nan 0.000 0.499 196 L N 2.979 124.195 121.223 -0.013 0.000 2.453 196 L HA 0.122 4.455 4.340 -0.011 0.000 0.272 196 L C 1.458 178.272 176.870 -0.093 0.000 1.182 196 L CA -0.610 54.218 54.840 -0.020 0.000 0.858 196 L CB -0.005 42.092 42.059 0.063 0.000 1.120 196 L HN 0.684 nan 8.230 nan 0.000 0.474 197 N N 0.602 119.206 118.700 -0.161 0.000 2.166 197 N HA -0.115 4.618 4.740 -0.011 0.000 0.186 197 N C 0.319 175.481 175.510 -0.580 0.000 1.019 197 N CA 1.324 54.156 53.050 -0.364 0.000 0.856 197 N CB 0.021 38.275 38.487 -0.388 0.000 0.993 197 N HN 0.478 nan 8.380 nan 0.000 0.426 198 H N -1.103 117.974 119.070 0.012 0.000 2.429 198 H HA 0.214 4.764 4.556 -0.010 0.000 0.231 198 H C -1.725 173.630 175.328 0.044 0.000 1.416 198 H CA -1.255 54.808 56.048 0.025 0.000 1.443 198 H CB 1.457 31.233 29.762 0.023 0.000 1.591 198 H HN 0.150 nan 8.280 nan 0.000 0.507 199 P HA -0.150 nan 4.420 nan 0.000 0.222 199 P C 1.402 178.764 177.300 0.103 0.000 1.147 199 P CA 0.921 64.084 63.100 0.106 0.000 0.790 199 P CB 0.434 32.177 31.700 0.071 0.000 0.780 200 E N 0.041 120.302 120.200 0.102 0.000 2.409 200 E HA -0.130 4.214 4.350 -0.011 0.000 0.198 200 E C 0.501 177.146 176.600 0.075 0.000 1.024 200 E CA 0.845 57.292 56.400 0.078 0.000 0.861 200 E CB -0.990 28.752 29.700 0.070 0.000 0.788 200 E HN 0.240 nan 8.360 nan 0.000 0.521 201 N N 0.669 119.426 118.700 0.095 0.000 2.214 201 N HA 0.122 4.855 4.740 -0.011 0.000 0.214 201 N C -0.620 174.945 175.510 0.093 0.000 1.132 201 N CA 0.071 53.169 53.050 0.079 0.000 0.856 201 N CB 0.924 39.454 38.487 0.072 0.000 1.020 201 N HN 0.227 nan 8.380 nan 0.000 0.509 202 E N -0.508 119.754 120.200 0.103 0.000 3.706 202 E HA 0.138 4.482 4.350 -0.011 0.000 0.253 202 E C -2.701 173.953 176.600 0.090 0.000 1.109 202 E CA -0.788 55.678 56.400 0.110 0.000 1.337 202 E CB 1.105 30.920 29.700 0.193 0.000 1.235 202 E HN 0.130 nan 8.360 nan 0.000 0.391 203 P HA 0.359 nan 4.420 nan 0.000 0.277 203 P C 0.361 177.686 177.300 0.040 0.000 1.271 203 P CA -0.133 63.000 63.100 0.055 0.000 0.795 203 P CB 1.008 32.734 31.700 0.043 0.000 1.101 204 S N -1.642 114.079 115.700 0.035 0.000 2.684 204 S HA 0.371 4.834 4.470 -0.011 0.000 0.268 204 S C 1.700 176.320 174.600 0.034 0.000 1.075 204 S CA 0.701 58.923 58.200 0.036 0.000 1.184 204 S CB -0.854 nan 63.200 nan 0.000 1.129 204 S HN 0.432 nan 8.310 nan 0.000 0.630 205 S N 0.331 116.050 115.700 0.031 0.000 2.486 205 S HA 0.580 5.044 4.470 -0.011 0.000 0.220 205 S C 0.705 175.329 174.600 0.040 0.000 1.011 205 S CA 0.411 58.627 58.200 0.028 0.000 0.921 205 S CB 0.015 nan 63.200 nan 0.000 0.785 205 S HN 0.262 nan 8.310 nan 0.000 0.517 206 V N 3.204 123.150 119.914 0.053 0.000 2.368 206 V HA 0.212 4.326 4.120 -0.011 0.000 0.266 206 V C 0.359 176.521 176.094 0.112 0.000 1.045 206 V CA -0.399 61.953 62.300 0.088 0.000 0.899 206 V CB 1.364 33.242 31.823 0.092 0.000 1.006 206 V HN 0.348 nan 8.190 nan 0.000 0.470 207 K N 2.053 122.514 120.400 0.101 0.000 2.348 207 K HA 0.280 4.593 4.320 -0.011 0.000 0.194 207 K C -0.068 176.590 176.600 0.097 0.000 1.052 207 K CA 0.170 56.507 56.287 0.083 0.000 1.004 207 K CB 0.670 33.200 32.500 0.050 0.000 0.873 207 K HN 0.546 nan 8.250 nan 0.000 0.523 208 D N 0.017 120.497 120.400 0.134 0.000 2.457 208 D HA 0.114 4.747 4.640 -0.011 0.000 0.240 208 D C -1.175 175.248 176.300 0.205 0.000 1.041 208 D CA -0.627 53.450 54.000 0.128 0.000 0.861 208 D CB 1.543 42.397 40.800 0.089 0.000 1.394 208 D HN -0.118 nan 8.370 nan 0.000 0.473 209 Y N 1.068 121.356 120.300 -0.020 0.000 2.365 209 Y HA 0.322 4.859 4.550 -0.021 0.000 0.340 209 Y C -0.611 175.346 175.900 0.095 0.000 1.016 209 Y CA 0.202 58.206 58.100 -0.160 0.000 1.196 209 Y CB 0.605 38.916 38.460 -0.248 0.000 1.167 209 Y HN 0.086 nan 8.280 nan 0.000 0.509 210 S N 6.776 122.365 115.700 -0.185 0.000 2.548 210 S HA 0.714 5.177 4.470 -0.011 0.000 0.286 210 S C -1.494 173.116 174.600 0.016 0.000 1.098 210 S CA -0.705 57.464 58.200 -0.051 0.000 0.930 210 S CB 1.235 64.438 63.200 0.004 0.000 1.070 210 S HN 0.596 nan 8.310 nan 0.000 0.480 211 F N 1.046 120.964 119.950 -0.053 0.000 2.601 211 F HA 0.917 5.419 4.527 -0.042 0.000 0.309 211 F C -1.528 174.337 175.800 0.109 0.000 1.089 211 F CA -1.270 56.728 58.000 -0.003 0.000 0.940 211 F CB 0.972 39.942 39.000 -0.050 0.000 1.273 211 F HN 0.376 nan 8.300 nan 0.000 0.450 212 L N 0.449 121.853 121.223 0.302 0.000 2.838 212 L HA 1.063 5.397 4.340 -0.011 0.000 0.266 212 L C -0.628 176.463 176.870 0.369 0.000 1.040 212 L CA -1.661 53.334 54.840 0.259 0.000 0.906 212 L CB 1.107 43.257 42.059 0.151 0.000 1.501 212 L HN 1.169 nan 8.230 nan 0.000 0.407 213 G N -0.616 108.363 108.800 0.298 0.000 2.703 213 G HA2 0.593 4.546 3.960 -0.011 0.000 0.294 213 G HA3 0.593 4.546 3.960 -0.011 0.000 0.294 213 G C -1.633 173.388 174.900 0.201 0.000 1.451 213 G CA -0.631 44.632 45.100 0.272 0.000 0.869 213 G HN 0.538 nan 8.290 nan 0.000 0.516 214 V N 1.539 121.541 119.914 0.146 0.000 2.715 214 V HA 0.244 4.358 4.120 -0.011 0.000 0.299 214 V C 0.673 176.833 176.094 0.111 0.000 1.054 214 V CA -0.121 62.240 62.300 0.103 0.000 1.077 214 V CB 1.182 33.042 31.823 0.061 0.000 0.972 214 V HN 0.538 nan 8.190 nan 0.000 0.484 215 I N 4.026 124.663 120.570 0.111 0.000 2.371 215 I HA 0.528 4.692 4.170 -0.011 0.000 0.290 215 I C 0.475 176.627 176.117 0.058 0.000 1.028 215 I CA 0.364 61.722 61.300 0.097 0.000 1.345 215 I CB 0.966 39.044 38.000 0.131 0.000 1.407 215 I HN 0.737 nan 8.210 nan 0.000 0.501 216 A N 5.093 127.940 122.820 0.044 0.000 2.386 216 A HA 0.893 5.206 4.320 -0.011 0.000 0.311 216 A C 0.212 177.809 177.584 0.023 0.000 1.068 216 A CA -0.628 51.429 52.037 0.033 0.000 0.743 216 A CB 1.099 20.119 19.000 0.033 0.000 1.258 216 A HN 0.761 nan 8.150 nan 0.000 0.429 217 R N 0.000 120.515 120.500 0.025 0.000 2.786 217 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 217 R CA 0.000 56.113 56.100 0.021 0.000 0.921 217 R CB 0.000 nan 30.300 nan 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535