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 1qic_1_A DATA FIRST_RESID 89 DATA SEQUENCE IPKWRKTHLT YRIVNYTPDL PKDAVDSAVE KALKVWEEVT PLTFSRLYEG DATA SEQUENCE EADIMISFAV REHGDFYPFD GPGNVLAHAY APGPGINGDA HFDDDEQWTK DATA SEQUENCE DTTGTNLFLV AAHEIGHSLG LFHSANTEAL MYPLYHSLTD LTRFRLSQDD DATA SEQUENCE INGIQSLYGP P 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 89 I HA 0.000 nan 4.170 nan 0.000 0.288 89 I C 0.000 176.043 176.117 -0.123 0.000 1.063 89 I CA 0.000 61.236 61.300 -0.106 0.000 1.566 89 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 90 P HA 0.495 nan 4.420 nan 0.000 0.268 90 P C -0.336 176.854 177.300 -0.184 0.000 1.205 90 P CA 0.188 63.186 63.100 -0.169 0.000 0.771 90 P CB 0.806 32.391 31.700 -0.192 0.000 0.858 91 K N 0.558 120.843 120.400 -0.193 0.000 2.597 91 K HA 0.346 4.609 4.320 -0.095 0.000 0.282 91 K C -1.547 175.021 176.600 -0.053 0.000 0.975 91 K CA -1.080 55.118 56.287 -0.148 0.000 0.867 91 K CB 0.591 32.961 32.500 -0.217 0.000 1.465 91 K HN 0.223 nan 8.250 nan 0.000 0.417 92 W N 1.661 123.106 121.300 0.240 0.000 2.181 92 W HA 0.253 4.868 4.660 -0.074 0.000 0.335 92 W C 0.946 177.581 176.519 0.193 0.000 1.310 92 W CA -0.606 56.868 57.345 0.215 0.000 1.226 92 W CB 0.581 30.164 29.460 0.205 0.000 1.155 92 W HN 0.274 nan 8.180 nan 0.000 0.565 93 R N 3.358 124.088 120.500 0.383 0.000 2.893 93 R HA 0.118 4.401 4.340 -0.095 0.000 0.317 93 R C -0.451 175.974 176.300 0.208 0.000 1.239 93 R CA -0.114 56.123 56.100 0.229 0.000 1.128 93 R CB -0.487 29.900 30.300 0.146 0.000 1.377 93 R HN 0.520 nan 8.270 nan 0.000 0.583 94 K N -1.515 119.029 120.400 0.239 0.000 2.600 94 K HA 0.077 4.340 4.320 -0.095 0.000 0.262 94 K C -0.171 176.454 176.600 0.042 0.000 0.935 94 K CA -0.266 56.092 56.287 0.119 0.000 0.866 94 K CB 0.899 33.447 32.500 0.080 0.000 1.354 94 K HN -0.050 nan 8.250 nan 0.000 0.419 95 T N -0.433 114.122 114.554 0.002 0.000 3.100 95 T HA 0.009 4.302 4.350 -0.095 0.000 0.253 95 T C 0.415 174.991 174.700 -0.207 0.000 1.118 95 T CA 0.736 62.771 62.100 -0.108 0.000 1.058 95 T CB -0.441 68.405 68.868 -0.036 0.000 0.953 95 T HN 0.662 nan 8.240 nan 0.000 0.515 96 H N 1.006 119.926 119.070 -0.250 0.000 2.673 96 H HA 0.607 5.154 4.556 -0.016 0.000 0.293 96 H C -0.780 174.360 175.328 -0.313 0.000 1.065 96 H CA -0.935 54.947 56.048 -0.276 0.000 1.236 96 H CB 0.000 29.668 29.762 -0.158 0.000 1.389 96 H HN 0.152 nan 8.280 nan 0.000 0.481 97 L N 3.954 124.785 121.223 -0.654 0.000 2.344 97 L HA 0.514 4.797 4.340 -0.095 0.000 0.272 97 L C 0.177 176.840 176.870 -0.344 0.000 1.035 97 L CA -1.014 53.502 54.840 -0.540 0.000 0.807 97 L CB 1.934 43.626 42.059 -0.613 0.000 1.237 97 L HN 0.633 nan 8.230 nan 0.000 0.442 98 T N -1.574 112.870 114.554 -0.183 0.000 2.856 98 T HA 0.659 4.952 4.350 -0.095 0.000 0.283 98 T C -0.826 173.905 174.700 0.053 0.000 1.008 98 T CA -0.662 61.398 62.100 -0.067 0.000 0.997 98 T CB 1.524 70.340 68.868 -0.087 0.000 0.992 98 T HN 0.488 nan 8.240 nan 0.000 0.454 99 Y N 0.052 120.321 120.300 -0.052 0.000 2.570 99 Y HA 0.846 5.337 4.550 -0.097 0.000 0.345 99 Y C -0.540 175.308 175.900 -0.086 0.000 1.014 99 Y CA -1.693 56.376 58.100 -0.052 0.000 1.063 99 Y CB 1.810 40.236 38.460 -0.055 0.000 1.272 99 Y HN 0.978 nan 8.280 nan 0.000 0.477 100 R N 3.493 123.981 120.500 -0.020 0.000 2.510 100 R HA 0.472 4.755 4.340 -0.095 0.000 0.287 100 R C -1.806 174.477 176.300 -0.027 0.000 1.084 100 R CA -0.679 55.338 56.100 -0.138 0.000 0.934 100 R CB 1.152 31.384 30.300 -0.112 0.000 1.201 100 R HN 0.835 nan 8.270 nan 0.000 0.431 101 I N 6.599 127.125 120.570 -0.074 0.000 2.293 101 I HA 0.024 4.137 4.170 -0.095 0.000 0.299 101 I C 1.672 177.710 176.117 -0.131 0.000 1.153 101 I CA 0.013 61.246 61.300 -0.112 0.000 1.302 101 I CB 0.385 38.257 38.000 -0.213 0.000 1.460 101 I HN 0.552 nan 8.210 nan 0.000 0.552 102 V N 6.401 126.280 119.914 -0.058 0.000 2.282 102 V HA -0.230 3.833 4.120 -0.095 0.000 0.249 102 V C 1.151 177.241 176.094 -0.007 0.000 1.057 102 V CA 1.885 64.178 62.300 -0.011 0.000 1.032 102 V CB -0.842 30.991 31.823 0.015 0.000 0.645 102 V HN 0.972 nan 8.190 nan 0.000 0.447 103 N N -2.601 116.064 118.700 -0.058 0.000 3.243 103 N HA 0.406 5.089 4.740 -0.095 0.000 0.280 103 N C -1.867 173.545 175.510 -0.163 0.000 1.545 103 N CA -0.797 52.257 53.050 0.006 0.000 0.854 103 N CB 1.638 40.190 38.487 0.108 0.000 1.612 103 N HN 0.074 nan 8.380 nan 0.000 0.577 104 Y N -0.664 119.673 120.300 0.062 0.000 2.570 104 Y HA 0.442 4.935 4.550 -0.095 0.000 0.345 104 Y C 0.435 176.107 175.900 -0.381 0.000 1.014 104 Y CA -0.736 57.294 58.100 -0.117 0.000 1.063 104 Y CB 2.063 40.464 38.460 -0.098 0.000 1.272 104 Y HN 0.513 nan 8.280 nan 0.000 0.477 105 T N 1.875 115.974 114.554 -0.757 0.000 2.909 105 T HA 0.263 4.556 4.350 -0.095 0.000 0.289 105 T C -1.975 172.562 174.700 -0.272 0.000 1.005 105 T CA -1.919 59.743 62.100 -0.731 0.000 1.084 105 T CB 0.848 68.973 68.868 -1.239 0.000 0.975 105 T HN 0.409 nan 8.240 nan 0.000 0.509 106 P HA 0.063 nan 4.420 nan 0.000 0.229 106 P C 0.780 178.049 177.300 -0.052 0.000 1.160 106 P CA 0.400 63.460 63.100 -0.067 0.000 0.777 106 P CB 0.229 31.909 31.700 -0.032 0.000 0.814 107 D N -0.739 119.634 120.400 -0.046 0.000 2.144 107 D HA -0.016 4.567 4.640 -0.095 0.000 0.200 107 D C 0.903 177.199 176.300 -0.007 0.000 0.978 107 D CA 1.052 55.049 54.000 -0.004 0.000 0.833 107 D CB 0.088 40.927 40.800 0.065 0.000 0.961 107 D HN 0.224 nan 8.370 nan 0.000 0.470 108 L N -0.059 121.146 121.223 -0.031 0.000 2.301 108 L HA 0.399 4.682 4.340 -0.095 0.000 0.264 108 L C -2.352 174.492 176.870 -0.044 0.000 1.016 108 L CA -2.090 52.737 54.840 -0.020 0.000 0.821 108 L CB 2.176 44.239 42.059 0.007 0.000 1.346 108 L HN -0.320 nan 8.230 nan 0.000 0.429 109 P HA 0.120 nan 4.420 nan 0.000 0.272 109 P C -0.067 177.179 177.300 -0.091 0.000 1.230 109 P CA -0.468 62.593 63.100 -0.066 0.000 0.788 109 P CB 0.773 32.444 31.700 -0.048 0.000 0.949 110 K N 1.709 121.995 120.400 -0.191 0.000 2.127 110 K HA -0.221 4.042 4.320 -0.095 0.000 0.208 110 K C 1.159 177.671 176.600 -0.147 0.000 1.047 110 K CA 2.102 58.158 56.287 -0.384 0.000 0.927 110 K CB -0.426 31.773 32.500 -0.503 0.000 0.716 110 K HN 0.475 nan 8.250 nan 0.000 0.450 111 D N -0.248 120.108 120.400 -0.073 0.000 2.123 111 D HA -0.132 4.452 4.640 -0.095 0.000 0.200 111 D C 1.845 178.162 176.300 0.028 0.000 0.976 111 D CA 1.236 55.233 54.000 -0.005 0.000 0.831 111 D CB -0.478 40.315 40.800 -0.012 0.000 0.974 111 D HN 0.299 nan 8.370 nan 0.000 0.469 112 A N 1.245 124.074 122.820 0.015 0.000 1.978 112 A HA -0.098 4.165 4.320 -0.095 0.000 0.220 112 A C 2.564 180.179 177.584 0.051 0.000 1.170 112 A CA 1.160 53.212 52.037 0.025 0.000 0.636 112 A CB -0.709 18.301 19.000 0.016 0.000 0.810 112 A HN 0.176 nan 8.150 nan 0.000 0.448 113 V N 0.362 120.329 119.914 0.088 0.000 2.323 113 V HA -0.188 3.875 4.120 -0.095 0.000 0.244 113 V C 2.118 178.297 176.094 0.142 0.000 1.041 113 V CA 2.067 64.447 62.300 0.134 0.000 1.025 113 V CB -0.773 31.231 31.823 0.301 0.000 0.656 113 V HN 0.471 nan 8.190 nan 0.000 0.451 114 D N 0.467 120.988 120.400 0.202 0.000 2.144 114 D HA -0.121 4.462 4.640 -0.095 0.000 0.199 114 D C 2.421 178.779 176.300 0.097 0.000 0.984 114 D CA 1.739 55.846 54.000 0.179 0.000 0.834 114 D CB -0.241 40.681 40.800 0.202 0.000 0.955 114 D HN 0.417 nan 8.370 nan 0.000 0.465 115 S N 0.729 116.468 115.700 0.066 0.000 2.368 115 S HA -0.099 4.314 4.470 -0.095 0.000 0.224 115 S C 2.170 176.778 174.600 0.014 0.000 1.029 115 S CA 1.030 59.245 58.200 0.024 0.000 0.988 115 S CB -0.246 62.955 63.200 0.001 0.000 0.838 115 S HN 0.370 nan 8.310 nan 0.000 0.462 116 A N 1.373 124.217 122.820 0.041 0.000 1.902 116 A HA -0.049 4.214 4.320 -0.095 0.000 0.217 116 A C 2.355 180.011 177.584 0.120 0.000 1.181 116 A CA 1.588 53.689 52.037 0.107 0.000 0.623 116 A CB -0.915 18.133 19.000 0.080 0.000 0.818 116 A HN 0.346 nan 8.150 nan 0.000 0.443 117 V N -0.050 119.878 119.914 0.022 0.000 2.307 117 V HA -0.253 3.810 4.120 -0.095 0.000 0.245 117 V C 2.396 178.422 176.094 -0.113 0.000 1.045 117 V CA 2.276 64.544 62.300 -0.054 0.000 1.024 117 V CB -0.925 30.856 31.823 -0.070 0.000 0.651 117 V HN 0.644 nan 8.190 nan 0.000 0.449 118 E N 0.089 120.251 120.200 -0.064 0.000 2.077 118 E HA -0.254 4.039 4.350 -0.095 0.000 0.193 118 E C 2.282 178.864 176.600 -0.029 0.000 0.989 118 E CA 1.324 57.684 56.400 -0.068 0.000 0.800 118 E CB -0.185 29.526 29.700 0.019 0.000 0.746 118 E HN 0.485 nan 8.360 nan 0.000 0.452 119 K N 0.574 120.980 120.400 0.011 0.000 2.148 119 K HA -0.090 4.173 4.320 -0.095 0.000 0.204 119 K C 2.032 178.777 176.600 0.241 0.000 1.050 119 K CA 0.983 57.285 56.287 0.023 0.000 0.942 119 K CB -0.009 32.359 32.500 -0.220 0.000 0.724 119 K HN 0.089 nan 8.250 nan 0.000 0.446 120 A N 0.980 123.967 122.820 0.279 0.000 1.929 120 A HA -0.045 4.218 4.320 -0.095 0.000 0.216 120 A C 2.009 179.624 177.584 0.052 0.000 1.176 120 A CA 0.878 53.036 52.037 0.202 0.000 0.628 120 A CB -0.351 18.703 19.000 0.090 0.000 0.816 120 A HN 0.270 nan 8.150 nan 0.000 0.444 121 L N -1.038 120.112 121.223 -0.122 0.000 2.109 121 L HA -0.094 4.190 4.340 -0.095 0.000 0.207 121 L C 2.496 179.338 176.870 -0.048 0.000 1.086 121 L CA 1.482 56.103 54.840 -0.364 0.000 0.760 121 L CB -0.272 41.261 42.059 -0.878 0.000 0.910 121 L HN 0.269 nan 8.230 nan 0.000 0.437 122 K N 0.452 120.864 120.400 0.018 0.000 2.209 122 K HA -0.140 4.123 4.320 -0.095 0.000 0.204 122 K C 1.909 178.564 176.600 0.091 0.000 1.048 122 K CA 1.498 57.844 56.287 0.099 0.000 0.940 122 K CB -0.356 32.183 32.500 0.065 0.000 0.729 122 K HN 0.295 nan 8.250 nan 0.000 0.451 123 V N -2.011 117.914 119.914 0.019 0.000 2.490 123 V HA -0.145 3.918 4.120 -0.095 0.000 0.250 123 V C 1.660 177.652 176.094 -0.170 0.000 1.061 123 V CA 1.523 63.748 62.300 -0.124 0.000 1.064 123 V CB -0.943 30.725 31.823 -0.258 0.000 0.670 123 V HN 0.377 nan 8.190 nan 0.000 0.461 124 W N 0.606 121.998 121.300 0.154 0.000 2.539 124 W HA 0.195 4.797 4.660 -0.097 0.000 0.281 124 W C 2.596 179.232 176.519 0.196 0.000 1.220 124 W CA 0.643 58.094 57.345 0.175 0.000 1.332 124 W CB -0.051 29.527 29.460 0.196 0.000 1.095 124 W HN 0.249 nan 8.180 nan 0.000 0.571 125 E N 1.295 121.778 120.200 0.472 0.000 2.153 125 E HA -0.234 4.059 4.350 -0.095 0.000 0.194 125 E C 1.575 178.285 176.600 0.184 0.000 0.988 125 E CA 1.440 58.036 56.400 0.326 0.000 0.811 125 E CB 0.006 29.930 29.700 0.373 0.000 0.746 125 E HN 0.372 nan 8.360 nan 0.000 0.466 126 E N -0.249 120.045 120.200 0.157 0.000 2.107 126 E HA -0.128 4.165 4.350 -0.095 0.000 0.191 126 E C 1.874 178.533 176.600 0.099 0.000 0.982 126 E CA 1.342 57.801 56.400 0.099 0.000 0.809 126 E CB 0.292 30.029 29.700 0.060 0.000 0.756 126 E HN 0.311 nan 8.360 nan 0.000 0.459 127 V N -1.282 118.713 119.914 0.134 0.000 3.514 127 V HA 0.187 4.250 4.120 -0.095 0.000 0.301 127 V C 0.377 176.574 176.094 0.171 0.000 1.346 127 V CA 0.326 62.711 62.300 0.141 0.000 1.156 127 V CB -0.584 31.329 31.823 0.149 0.000 1.029 127 V HN 0.146 nan 8.190 nan 0.000 0.428 128 T N -4.564 110.087 114.554 0.162 0.000 2.792 128 T HA 0.533 4.826 4.350 -0.095 0.000 0.303 128 T C -2.971 171.776 174.700 0.077 0.000 1.310 128 T CA -1.049 61.137 62.100 0.143 0.000 1.007 128 T CB 1.488 70.463 68.868 0.179 0.000 1.335 128 T HN -0.053 nan 8.240 nan 0.000 0.504 129 P HA 0.236 nan 4.420 nan 0.000 0.242 129 P C -0.085 177.171 177.300 -0.072 0.000 1.197 129 P CA -0.121 62.988 63.100 0.015 0.000 0.765 129 P CB -0.110 31.616 31.700 0.043 0.000 0.936 130 L N 0.143 121.275 121.223 -0.152 0.000 2.490 130 L HA 0.104 4.387 4.340 -0.095 0.000 0.274 130 L C 0.667 177.266 176.870 -0.451 0.000 1.201 130 L CA 1.349 55.948 54.840 -0.400 0.000 0.869 130 L CB -0.478 41.289 42.059 -0.487 0.000 1.123 130 L HN -0.123 nan 8.230 nan 0.000 0.484 131 T N 4.408 118.597 114.554 -0.609 0.000 2.879 131 T HA 0.579 4.872 4.350 -0.095 0.000 0.290 131 T C -0.613 173.636 174.700 -0.753 0.000 0.993 131 T CA -0.318 61.523 62.100 -0.432 0.000 0.975 131 T CB 0.671 69.523 68.868 -0.026 0.000 0.981 131 T HN 0.060 nan 8.240 nan 0.000 0.439 132 F N 1.226 121.102 119.950 -0.124 0.000 2.458 132 F HA 0.737 5.213 4.527 -0.084 0.000 0.330 132 F C 0.838 176.622 175.800 -0.026 0.000 1.082 132 F CA -0.857 57.077 58.000 -0.110 0.000 0.995 132 F CB 1.924 40.919 39.000 -0.009 0.000 1.170 132 F HN 0.406 nan 8.300 nan 0.000 0.478 133 S N 1.659 117.434 115.700 0.126 0.000 2.614 133 S HA 0.502 4.915 4.470 -0.095 0.000 0.288 133 S C -0.866 173.618 174.600 -0.194 0.000 1.137 133 S CA -0.767 57.457 58.200 0.039 0.000 0.992 133 S CB 0.840 64.039 63.200 -0.001 0.000 1.026 133 S HN 0.662 nan 8.310 nan 0.000 0.486 134 R N 3.185 123.473 120.500 -0.352 0.000 2.491 134 R HA 0.523 4.806 4.340 -0.095 0.000 0.283 134 R C -1.423 174.595 176.300 -0.470 0.000 1.072 134 R CA 0.103 55.704 56.100 -0.832 0.000 1.048 134 R CB 0.138 30.092 30.300 -0.577 0.000 0.983 134 R HN 0.467 nan 8.270 nan 0.000 0.450 135 L N 5.310 126.195 121.223 -0.564 0.000 2.385 135 L HA 0.333 4.616 4.340 -0.095 0.000 0.273 135 L C -0.683 175.975 176.870 -0.353 0.000 0.990 135 L CA -0.194 54.484 54.840 -0.270 0.000 0.821 135 L CB 1.829 43.788 42.059 -0.166 0.000 1.279 135 L HN 0.758 nan 8.230 nan 0.000 0.412 136 Y N 0.090 120.355 120.300 -0.058 0.000 2.449 136 Y HA 0.333 4.824 4.550 -0.099 0.000 0.254 136 Y C 0.391 176.289 175.900 -0.003 0.000 1.140 136 Y CA -0.165 57.923 58.100 -0.019 0.000 1.272 136 Y CB 0.700 39.160 38.460 -0.001 0.000 1.114 136 Y HN 0.409 nan 8.280 nan 0.000 0.525 137 E N -0.874 119.391 120.200 0.108 0.000 2.416 137 E HA 0.512 4.805 4.350 -0.095 0.000 0.273 137 E C 0.468 177.089 176.600 0.035 0.000 0.935 137 E CA -0.064 56.379 56.400 0.071 0.000 0.784 137 E CB 1.798 31.541 29.700 0.071 0.000 1.301 137 E HN 0.178 nan 8.360 nan 0.000 0.454 138 G N 1.488 110.306 108.800 0.031 0.000 2.641 138 G HA2 -0.289 3.614 3.960 -0.095 0.000 0.254 138 G HA3 -0.289 3.614 3.960 -0.095 0.000 0.254 138 G C -0.235 174.675 174.900 0.016 0.000 1.315 138 G CA 0.477 45.590 45.100 0.022 0.000 0.907 138 G HN 0.548 nan 8.290 nan 0.000 0.572 139 E N 0.391 120.601 120.200 0.017 0.000 2.259 139 E HA 0.649 4.942 4.350 -0.095 0.000 0.281 139 E C 0.403 177.013 176.600 0.017 0.000 1.027 139 E CA 0.504 56.916 56.400 0.021 0.000 0.838 139 E CB 0.800 30.516 29.700 0.026 0.000 1.066 139 E HN 1.369 nan 8.360 nan 0.000 0.401 140 A N 3.891 126.723 122.820 0.020 0.000 2.386 140 A HA 0.372 4.635 4.320 -0.095 0.000 0.308 140 A C 0.318 177.929 177.584 0.047 0.000 1.128 140 A CA -0.562 51.482 52.037 0.012 0.000 0.789 140 A CB 1.020 20.014 19.000 -0.011 0.000 1.325 140 A HN 0.777 nan 8.150 nan 0.000 0.437 141 D N -0.029 120.383 120.400 0.020 0.000 2.144 141 D HA -0.042 4.541 4.640 -0.095 0.000 0.199 141 D C 0.147 176.542 176.300 0.159 0.000 0.984 141 D CA 1.751 55.777 54.000 0.044 0.000 0.834 141 D CB 0.101 40.740 40.800 -0.268 0.000 0.955 141 D HN 0.476 nan 8.370 nan 0.000 0.465 142 I N 1.776 122.419 120.570 0.123 0.000 2.437 142 I HA 0.118 4.231 4.170 -0.095 0.000 0.279 142 I C -0.271 175.930 176.117 0.141 0.000 1.028 142 I CA -0.384 61.013 61.300 0.162 0.000 1.142 142 I CB 1.405 39.493 38.000 0.146 0.000 1.266 142 I HN -0.314 nan 8.210 nan 0.000 0.461 143 M N 7.172 126.853 119.600 0.136 0.000 2.319 143 M HA 0.396 4.820 4.480 -0.095 0.000 0.343 143 M C -0.182 176.217 176.300 0.165 0.000 1.364 143 M CA -0.100 55.279 55.300 0.131 0.000 1.292 143 M CB 0.003 32.682 32.600 0.132 0.000 1.432 143 M HN 0.393 nan 8.290 nan 0.000 0.448 144 I N 2.908 123.554 120.570 0.127 0.000 2.395 144 I HA 0.333 4.446 4.170 -0.095 0.000 0.289 144 I C 0.516 176.683 176.117 0.084 0.000 1.023 144 I CA -0.073 61.300 61.300 0.121 0.000 1.350 144 I CB 0.902 38.967 38.000 0.108 0.000 1.409 144 I HN 0.703 nan 8.210 nan 0.000 0.507 145 S N 4.893 120.644 115.700 0.084 0.000 2.587 145 S HA 0.642 5.055 4.470 -0.095 0.000 0.269 145 S C -1.096 173.474 174.600 -0.049 0.000 1.154 145 S CA -0.947 57.271 58.200 0.031 0.000 0.824 145 S CB 1.389 64.585 63.200 -0.006 0.000 1.118 145 S HN 0.284 nan 8.310 nan 0.000 0.462 146 F N 0.795 120.779 119.950 0.056 0.000 2.458 146 F HA 0.908 5.378 4.527 -0.095 0.000 0.330 146 F C 0.670 176.502 175.800 0.053 0.000 1.082 146 F CA 0.246 58.287 58.000 0.068 0.000 0.995 146 F CB 2.121 41.123 39.000 0.003 0.000 1.170 146 F HN 1.151 nan 8.300 nan 0.000 0.478 147 A N 1.038 124.000 122.820 0.237 0.000 2.597 147 A HA 0.722 4.985 4.320 -0.095 0.000 0.292 147 A C -1.633 176.056 177.584 0.175 0.000 1.057 147 A CA -0.748 51.372 52.037 0.138 0.000 0.674 147 A CB 1.060 20.036 19.000 -0.040 0.000 1.278 147 A HN 0.967 nan 8.150 nan 0.000 0.416 148 V N -0.502 119.510 119.914 0.164 0.000 2.815 148 V HA 0.894 4.957 4.120 -0.095 0.000 0.314 148 V C 0.788 177.022 176.094 0.233 0.000 1.064 148 V CA -0.895 61.520 62.300 0.193 0.000 0.952 148 V CB 1.323 33.223 31.823 0.129 0.000 1.020 148 V HN 1.451 nan 8.190 nan 0.000 0.439 149 R N 1.659 122.325 120.500 0.277 0.000 3.559 149 R HA -0.277 4.006 4.340 -0.095 0.000 0.569 149 R C 0.532 177.016 176.300 0.308 0.000 0.241 149 R CA 1.860 58.115 56.100 0.259 0.000 1.762 149 R CB -1.651 28.752 30.300 0.171 0.000 0.881 149 R HN 1.233 nan 8.270 nan 0.000 0.615 150 E N 4.926 125.262 120.200 0.227 0.000 2.384 150 E HA 0.118 4.411 4.350 -0.095 0.000 0.266 150 E C 0.560 177.313 176.600 0.255 0.000 1.012 150 E CA 0.346 56.865 56.400 0.197 0.000 0.901 150 E CB 0.194 29.954 29.700 0.100 0.000 0.967 150 E HN 0.806 nan 8.360 nan 0.000 0.435 151 H N 1.558 120.622 119.070 -0.010 0.000 3.377 151 H HA 0.281 4.780 4.556 -0.096 0.000 0.243 151 H C 0.627 175.916 175.328 -0.064 0.000 1.264 151 H CA -0.217 55.817 56.048 -0.023 0.000 1.021 151 H CB 0.142 29.897 29.762 -0.010 0.000 2.781 151 H HN 0.831 nan 8.280 nan 0.000 0.643 152 G N 1.693 110.352 108.800 -0.235 0.000 3.102 152 G HA2 -0.292 3.611 3.960 -0.095 0.000 0.200 152 G HA3 -0.292 3.611 3.960 -0.095 0.000 0.200 152 G C 0.126 174.842 174.900 -0.307 0.000 1.685 152 G CA 0.250 45.213 45.100 -0.229 0.000 1.299 152 G HN 0.644 nan 8.290 nan 0.000 0.576 153 D N 1.099 121.209 120.400 -0.484 0.000 2.348 153 D HA 0.473 5.056 4.640 -0.095 0.000 0.272 153 D C 1.323 177.334 176.300 -0.481 0.000 1.237 153 D CA 0.168 53.774 54.000 -0.656 0.000 1.042 153 D CB -0.504 39.764 40.800 -0.886 0.000 1.117 153 D HN 0.417 nan 8.370 nan 0.000 0.548 154 F N -3.037 116.750 119.950 -0.272 0.000 2.797 154 F HA 0.282 4.752 4.527 -0.096 0.000 0.302 154 F C -0.145 175.441 175.800 -0.357 0.000 1.130 154 F CA -0.630 57.160 58.000 -0.352 0.000 1.387 154 F CB -0.653 38.041 39.000 -0.510 0.000 1.107 154 F HN -0.005 nan 8.300 nan 0.000 0.577 155 Y N 1.695 121.991 120.300 -0.006 0.000 2.488 155 Y HA 0.498 4.991 4.550 -0.096 0.000 0.330 155 Y C -2.625 173.294 175.900 0.032 0.000 1.013 155 Y CA -4.225 53.916 58.100 0.069 0.000 1.304 155 Y CB 0.797 39.320 38.460 0.106 0.000 1.098 155 Y HN -0.143 nan 8.280 nan 0.000 0.498 156 P HA 0.166 nan 4.420 nan 0.000 0.274 156 P C -0.639 176.752 177.300 0.151 0.000 1.256 156 P CA -0.128 63.066 63.100 0.157 0.000 0.795 156 P CB 0.821 32.616 31.700 0.158 0.000 1.038 157 F N 0.602 120.697 119.950 0.241 0.000 2.399 157 F HA 0.208 4.678 4.527 -0.096 0.000 0.328 157 F C 1.243 177.090 175.800 0.077 0.000 1.084 157 F CA -0.558 57.497 58.000 0.091 0.000 1.053 157 F CB 0.447 39.443 39.000 -0.006 0.000 1.209 157 F HN 0.298 nan 8.300 nan 0.000 0.502 158 D N -0.468 120.095 120.400 0.272 0.000 2.427 158 D HA 0.376 4.959 4.640 -0.095 0.000 0.224 158 D C 0.974 177.331 176.300 0.096 0.000 1.157 158 D CA 0.212 54.303 54.000 0.151 0.000 0.828 158 D CB -0.152 40.716 40.800 0.114 0.000 0.974 158 D HN 0.746 nan 8.370 nan 0.000 0.498 159 G N 0.821 109.677 108.800 0.094 0.000 2.593 159 G HA2 -0.224 3.679 3.960 -0.095 0.000 0.237 159 G HA3 -0.224 3.679 3.960 -0.095 0.000 0.237 159 G C -2.523 172.374 174.900 -0.005 0.000 1.312 159 G CA -0.801 44.326 45.100 0.044 0.000 0.896 159 G HN 0.288 nan 8.290 nan 0.000 0.574 160 P HA 0.456 nan 4.420 nan 0.000 0.267 160 P C 0.714 177.988 177.300 -0.044 0.000 1.205 160 P CA 2.060 65.131 63.100 -0.048 0.000 0.765 160 P CB 0.669 32.347 31.700 -0.037 0.000 0.828 161 G N 2.376 111.133 108.800 -0.072 0.000 2.829 161 G HA2 -0.229 3.674 3.960 -0.095 0.000 0.628 161 G HA3 -0.229 3.674 3.960 -0.095 0.000 0.628 161 G C 0.041 174.919 174.900 -0.036 0.000 1.412 161 G CA 0.117 45.185 45.100 -0.053 0.000 0.864 161 G HN 0.760 nan 8.290 nan 0.000 0.544 162 N N -2.854 115.836 118.700 -0.016 0.000 1.339 162 N HA -0.264 4.419 4.740 -0.095 0.000 0.161 162 N C 0.482 175.991 175.510 -0.001 0.000 0.847 162 N CA 1.830 54.882 53.050 0.003 0.000 1.038 162 N CB -1.026 37.471 38.487 0.018 0.000 1.322 162 N HN 1.587 nan 8.380 nan 0.000 0.494 163 V N 2.956 122.881 119.914 0.017 0.000 2.416 163 V HA -0.015 4.048 4.120 -0.095 0.000 0.267 163 V C 1.410 177.472 176.094 -0.053 0.000 1.007 163 V CA 0.632 62.947 62.300 0.025 0.000 1.102 163 V CB -0.451 31.425 31.823 0.089 0.000 1.035 163 V HN 0.342 nan 8.190 nan 0.000 0.473 164 L N 3.635 124.824 121.223 -0.058 0.000 2.156 164 L HA 0.223 4.506 4.340 -0.095 0.000 0.208 164 L C 1.149 177.979 176.870 -0.068 0.000 1.095 164 L CA 1.404 56.192 54.840 -0.086 0.000 0.770 164 L CB -0.350 41.657 42.059 -0.086 0.000 0.914 164 L HN 0.817 nan 8.230 nan 0.000 0.439 165 A N -1.462 121.323 122.820 -0.059 0.000 2.775 165 A HA 0.599 4.862 4.320 -0.095 0.000 0.305 165 A C -1.442 176.157 177.584 0.025 0.000 1.082 165 A CA -0.370 51.611 52.037 -0.094 0.000 0.591 165 A CB 0.816 19.735 19.000 -0.135 0.000 1.472 165 A HN 0.407 nan 8.150 nan 0.000 0.636 166 H N -2.586 116.496 119.070 0.020 0.000 2.938 166 H HA 0.678 5.177 4.556 -0.095 0.000 0.273 166 H C -0.855 174.287 175.328 -0.310 0.000 1.380 166 H CA -0.662 55.316 56.048 -0.116 0.000 1.314 166 H CB 0.679 30.355 29.762 -0.143 0.000 1.880 166 H HN 2.002 nan 8.280 nan 0.000 0.489 167 A N 1.352 124.016 122.820 -0.260 0.000 2.515 167 A HA 0.645 4.908 4.320 -0.095 0.000 0.296 167 A C -1.987 175.281 177.584 -0.527 0.000 1.094 167 A CA -0.804 51.020 52.037 -0.355 0.000 0.718 167 A CB 1.581 20.524 19.000 -0.094 0.000 1.307 167 A HN 0.477 nan 8.150 nan 0.000 0.408 168 Y N 0.593 120.788 120.300 -0.174 0.000 2.387 168 Y HA 0.570 5.062 4.550 -0.096 0.000 0.330 168 Y C 1.044 176.872 175.900 -0.120 0.000 1.133 168 Y CA 0.194 58.206 58.100 -0.147 0.000 1.152 168 Y CB 1.493 39.863 38.460 -0.151 0.000 1.215 168 Y HN 0.914 nan 8.280 nan 0.000 0.466 169 A N 3.701 126.520 122.820 -0.002 0.000 2.429 169 A HA 0.309 4.572 4.320 -0.095 0.000 0.242 169 A C -2.480 174.962 177.584 -0.237 0.000 1.088 169 A CA -1.305 50.668 52.037 -0.107 0.000 0.784 169 A CB -0.561 18.354 19.000 -0.141 0.000 1.038 169 A HN 0.522 nan 8.150 nan 0.000 0.501 170 P HA 0.358 nan 4.420 nan 0.000 0.265 170 P C 0.513 177.338 177.300 -0.792 0.000 1.187 170 P CA 1.571 64.001 63.100 -1.117 0.000 0.766 170 P CB 0.583 31.498 31.700 -1.308 0.000 0.820 171 G N 2.483 110.745 108.800 -0.897 0.000 2.345 171 G HA2 0.285 4.188 3.960 -0.095 0.000 0.285 171 G HA3 0.285 4.188 3.960 -0.095 0.000 0.285 171 G C -3.288 171.526 174.900 -0.142 0.000 1.297 171 G CA -0.712 44.161 45.100 -0.378 0.000 0.875 171 G HN 0.362 nan 8.290 nan 0.000 0.506 172 P HA 0.533 nan 4.420 nan 0.000 0.284 172 P C 1.259 178.560 177.300 0.001 0.000 1.292 172 P CA 1.089 64.203 63.100 0.024 0.000 0.800 172 P CB 1.006 32.711 31.700 0.008 0.000 1.188 173 G N 0.913 109.723 108.800 0.016 0.000 2.698 173 G HA2 -0.396 3.507 3.960 -0.095 0.000 0.337 173 G HA3 -0.396 3.507 3.960 -0.095 0.000 0.337 173 G C 1.014 175.885 174.900 -0.047 0.000 1.286 173 G CA 0.845 45.937 45.100 -0.014 0.000 1.000 173 G HN 0.544 nan 8.290 nan 0.000 0.547 174 I N 2.933 123.422 120.570 -0.135 0.000 2.423 174 I HA -0.023 4.090 4.170 -0.095 0.000 0.254 174 I C 1.382 177.301 176.117 -0.331 0.000 1.151 174 I CA 0.736 61.857 61.300 -0.297 0.000 1.421 174 I CB -0.600 37.088 38.000 -0.520 0.000 1.079 174 I HN 0.448 nan 8.210 nan 0.000 0.431 175 N N 1.026 119.610 118.700 -0.194 0.000 2.454 175 N HA 0.177 4.860 4.740 -0.095 0.000 0.254 175 N C 1.115 176.648 175.510 0.039 0.000 1.228 175 N CA 1.025 54.022 53.050 -0.087 0.000 0.900 175 N CB 0.416 38.829 38.487 -0.124 0.000 1.089 175 N HN 0.477 nan 8.380 nan 0.000 0.449 176 G N 1.451 110.318 108.800 0.111 0.000 2.225 176 G HA2 -0.236 3.667 3.960 -0.095 0.000 0.254 176 G HA3 -0.236 3.667 3.960 -0.095 0.000 0.254 176 G C -0.220 174.812 174.900 0.220 0.000 0.988 176 G CA -0.081 45.180 45.100 0.268 0.000 0.625 176 G HN 0.586 nan 8.290 nan 0.000 0.527 177 D N 1.018 121.506 120.400 0.146 0.000 2.362 177 D HA 0.607 5.191 4.640 -0.095 0.000 0.242 177 D C 0.479 176.731 176.300 -0.081 0.000 1.132 177 D CA 1.107 55.144 54.000 0.062 0.000 0.907 177 D CB 1.344 42.161 40.800 0.028 0.000 1.195 177 D HN 0.893 nan 8.370 nan 0.000 0.429 178 A N 2.241 124.997 122.820 -0.108 0.000 2.332 178 A HA 0.492 4.755 4.320 -0.095 0.000 0.300 178 A C -1.100 176.378 177.584 -0.177 0.000 1.153 178 A CA -0.644 51.247 52.037 -0.243 0.000 0.764 178 A CB 0.513 19.380 19.000 -0.222 0.000 1.174 178 A HN 0.680 nan 8.150 nan 0.000 0.467 179 H N 0.954 119.893 119.070 -0.219 0.000 2.495 179 H HA 0.568 5.066 4.556 -0.096 0.000 0.348 179 H C -1.514 173.602 175.328 -0.354 0.000 1.113 179 H CA -0.578 55.401 56.048 -0.116 0.000 1.195 179 H CB 1.898 31.842 29.762 0.304 0.000 1.521 179 H HN 0.580 nan 8.280 nan 0.000 0.509 180 F N 1.028 120.878 119.950 -0.167 0.000 2.458 180 F HA 0.097 4.566 4.527 -0.097 0.000 0.336 180 F C 0.407 175.980 175.800 -0.378 0.000 1.114 180 F CA -0.961 56.765 58.000 -0.457 0.000 0.987 180 F CB 1.201 39.455 39.000 -1.243 0.000 1.130 180 F HN 0.520 nan 8.300 nan 0.000 0.458 181 D N 2.560 122.633 120.400 -0.546 0.000 2.346 181 D HA -0.043 4.540 4.640 -0.095 0.000 0.260 181 D C 0.387 176.775 176.300 0.147 0.000 1.252 181 D CA 0.317 53.848 54.000 -0.782 0.000 0.895 181 D CB 0.452 40.569 40.800 -1.138 0.000 1.097 181 D HN 0.432 nan 8.370 nan 0.000 0.489 182 D N 2.737 123.279 120.400 0.236 0.000 2.346 182 D HA -0.041 4.542 4.640 -0.095 0.000 0.248 182 D C 0.198 176.597 176.300 0.165 0.000 1.173 182 D CA 0.063 54.294 54.000 0.384 0.000 0.878 182 D CB 0.282 41.272 40.800 0.316 0.000 0.919 182 D HN 0.380 nan 8.370 nan 0.000 0.513 183 D N -0.297 120.134 120.400 0.052 0.000 2.360 183 D HA 0.015 4.598 4.640 -0.095 0.000 0.210 183 D C 0.479 176.724 176.300 -0.093 0.000 1.047 183 D CA 0.238 54.230 54.000 -0.013 0.000 0.854 183 D CB 0.775 41.563 40.800 -0.019 0.000 0.936 183 D HN 0.237 nan 8.370 nan 0.000 0.514 184 E N 0.401 120.496 120.200 -0.175 0.000 2.267 184 E HA 0.307 4.600 4.350 -0.095 0.000 0.258 184 E C -0.137 176.171 176.600 -0.486 0.000 1.074 184 E CA -0.397 55.756 56.400 -0.413 0.000 0.915 184 E CB 0.826 30.079 29.700 -0.745 0.000 1.186 184 E HN 0.013 nan 8.360 nan 0.000 0.439 185 Q N 0.595 120.077 119.800 -0.531 0.000 2.431 185 Q HA 0.221 4.504 4.340 -0.095 0.000 0.249 185 Q C -1.081 174.630 176.000 -0.482 0.000 1.025 185 Q CA -0.357 55.226 55.803 -0.366 0.000 0.835 185 Q CB 0.654 29.273 28.738 -0.198 0.000 1.207 185 Q HN 0.285 nan 8.270 nan 0.000 0.490 186 W N 2.558 123.831 121.300 -0.045 0.000 2.304 186 W HA 0.246 4.851 4.660 -0.091 0.000 0.313 186 W C 0.676 177.170 176.519 -0.041 0.000 1.323 186 W CA -0.184 57.135 57.345 -0.043 0.000 1.223 186 W CB 0.814 30.256 29.460 -0.031 0.000 1.237 186 W HN 0.395 nan 8.180 nan 0.000 0.535 187 T N -0.201 114.437 114.554 0.139 0.000 2.906 187 T HA 0.362 4.655 4.350 -0.095 0.000 0.295 187 T C 0.646 175.408 174.700 0.103 0.000 1.061 187 T CA -1.084 61.067 62.100 0.085 0.000 1.000 187 T CB 2.136 71.021 68.868 0.028 0.000 1.103 187 T HN 0.292 nan 8.240 nan 0.000 0.486 188 K N 0.859 121.301 120.400 0.069 0.000 2.243 188 K HA 0.063 4.326 4.320 -0.095 0.000 0.201 188 K C 0.930 177.561 176.600 0.051 0.000 1.051 188 K CA 0.875 57.198 56.287 0.059 0.000 0.970 188 K CB -0.021 32.498 32.500 0.031 0.000 0.755 188 K HN 0.847 nan 8.250 nan 0.000 0.465 189 D N -1.094 119.330 120.400 0.041 0.000 2.350 189 D HA -0.018 4.565 4.640 -0.095 0.000 0.272 189 D C 0.853 177.177 176.300 0.041 0.000 1.204 189 D CA -0.023 53.996 54.000 0.032 0.000 1.124 189 D CB -0.010 40.800 40.800 0.017 0.000 1.189 189 D HN -0.150 nan 8.370 nan 0.000 0.556 190 T N -1.839 112.731 114.554 0.027 0.000 3.084 190 T HA 0.063 4.356 4.350 -0.095 0.000 0.270 190 T C 1.361 176.071 174.700 0.016 0.000 1.008 190 T CA 0.271 62.387 62.100 0.027 0.000 0.900 190 T CB -0.501 68.374 68.868 0.012 0.000 1.084 190 T HN 0.283 nan 8.240 nan 0.000 0.538 191 T N 0.185 114.743 114.554 0.007 0.000 2.929 191 T HA 0.275 4.568 4.350 -0.095 0.000 0.271 191 T C 0.993 175.680 174.700 -0.021 0.000 1.085 191 T CA 1.513 63.609 62.100 -0.007 0.000 1.125 191 T CB -0.304 68.558 68.868 -0.010 0.000 0.874 191 T HN 0.648 nan 8.240 nan 0.000 0.494 192 G N -0.473 108.311 108.800 -0.026 0.000 3.187 192 G HA2 0.426 4.329 3.960 -0.095 0.000 0.175 192 G HA3 0.426 4.329 3.960 -0.095 0.000 0.175 192 G C -1.009 173.850 174.900 -0.068 0.000 1.112 192 G CA -0.337 44.717 45.100 -0.077 0.000 0.821 192 G HN 0.185 nan 8.290 nan 0.000 0.636 193 T N 1.938 116.342 114.554 -0.249 0.000 2.728 193 T HA 0.273 4.566 4.350 -0.095 0.000 0.296 193 T C 0.255 174.878 174.700 -0.130 0.000 0.940 193 T CA -0.358 61.526 62.100 -0.360 0.000 1.013 193 T CB 0.492 68.799 68.868 -0.935 0.000 0.912 193 T HN 0.421 nan 8.240 nan 0.000 0.484 194 N N 4.364 123.110 118.700 0.076 0.000 2.429 194 N HA 0.025 4.708 4.740 -0.095 0.000 0.271 194 N C 1.200 176.865 175.510 0.259 0.000 1.272 194 N CA -0.262 52.893 53.050 0.175 0.000 0.921 194 N CB 0.440 39.038 38.487 0.184 0.000 1.128 194 N HN 0.616 nan 8.380 nan 0.000 0.481 195 L N 4.656 126.092 121.223 0.355 0.000 2.012 195 L HA -0.209 4.074 4.340 -0.095 0.000 0.210 195 L C 2.000 178.908 176.870 0.063 0.000 1.073 195 L CA 1.491 56.474 54.840 0.237 0.000 0.748 195 L CB -0.367 41.741 42.059 0.082 0.000 0.891 195 L HN 0.614 nan 8.230 nan 0.000 0.431 196 F N 0.212 120.153 119.950 -0.015 0.000 2.095 196 F HA -0.283 4.185 4.527 -0.097 0.000 0.298 196 F C 2.102 177.863 175.800 -0.064 0.000 1.104 196 F CA 1.542 59.508 58.000 -0.058 0.000 1.232 196 F CB -0.514 38.443 39.000 -0.071 0.000 0.987 196 F HN -0.039 nan 8.300 nan 0.000 0.475 197 L N 0.167 121.131 121.223 -0.432 0.000 2.012 197 L HA -0.200 4.083 4.340 -0.095 0.000 0.210 197 L C 2.496 179.218 176.870 -0.246 0.000 1.073 197 L CA 1.584 56.101 54.840 -0.538 0.000 0.748 197 L CB -1.207 40.752 42.059 -0.167 0.000 0.891 197 L HN 0.122 nan 8.230 nan 0.000 0.431 198 V N -0.872 119.033 119.914 -0.014 0.000 2.379 198 V HA -0.208 3.855 4.120 -0.095 0.000 0.245 198 V C 2.654 178.893 176.094 0.241 0.000 1.044 198 V CA 1.309 63.703 62.300 0.155 0.000 1.036 198 V CB -1.137 30.869 31.823 0.306 0.000 0.664 198 V HN 0.497 nan 8.190 nan 0.000 0.453 199 A N 0.398 123.326 122.820 0.181 0.000 1.883 199 A HA -0.193 4.070 4.320 -0.095 0.000 0.217 199 A C 2.453 180.112 177.584 0.125 0.000 1.186 199 A CA 2.348 54.534 52.037 0.248 0.000 0.624 199 A CB -0.913 18.120 19.000 0.055 0.000 0.822 199 A HN 0.577 nan 8.150 nan 0.000 0.444 200 A N -1.128 121.663 122.820 -0.048 0.000 1.908 200 A HA -0.217 4.046 4.320 -0.095 0.000 0.218 200 A C 2.040 179.784 177.584 0.266 0.000 1.181 200 A CA 2.274 54.321 52.037 0.018 0.000 0.627 200 A CB -0.902 17.867 19.000 -0.384 0.000 0.818 200 A HN 0.772 nan 8.150 nan 0.000 0.445 201 H N -0.106 119.007 119.070 0.073 0.000 2.321 201 H HA -0.088 4.412 4.556 -0.094 0.000 0.300 201 H C 1.982 177.341 175.328 0.051 0.000 1.087 201 H CA 1.942 58.053 56.048 0.106 0.000 1.319 201 H CB 0.059 29.885 29.762 0.105 0.000 1.379 201 H HN 0.395 nan 8.280 nan 0.000 0.501 202 E N 0.301 120.569 120.200 0.112 0.000 2.077 202 E HA -0.127 4.166 4.350 -0.095 0.000 0.193 202 E C 2.432 179.020 176.600 -0.019 0.000 0.989 202 E CA 0.667 57.087 56.400 0.033 0.000 0.800 202 E CB -0.202 29.462 29.700 -0.060 0.000 0.746 202 E HN 0.509 nan 8.360 nan 0.000 0.452 203 I N 0.906 121.487 120.570 0.018 0.000 2.361 203 I HA -0.145 3.968 4.170 -0.095 0.000 0.251 203 I C 2.355 178.334 176.117 -0.230 0.000 1.133 203 I CA 1.301 62.578 61.300 -0.037 0.000 1.413 203 I CB -1.676 36.351 38.000 0.044 0.000 1.073 203 I HN 0.081 nan 8.210 nan 0.000 0.424 204 G N 0.072 108.705 108.800 -0.278 0.000 2.450 204 G HA2 -0.253 3.650 3.960 -0.095 0.000 0.220 204 G HA3 -0.253 3.650 3.960 -0.095 0.000 0.220 204 G C 1.562 176.201 174.900 -0.435 0.000 1.130 204 G CA 0.669 45.403 45.100 -0.609 0.000 0.760 204 G HN 0.391 nan 8.290 nan 0.000 0.557 205 H N 0.595 119.543 119.070 -0.203 0.000 2.372 205 H HA 0.073 4.571 4.556 -0.096 0.000 0.301 205 H C 2.978 178.251 175.328 -0.092 0.000 1.065 205 H CA 1.225 57.184 56.048 -0.148 0.000 1.364 205 H CB -0.373 29.293 29.762 -0.159 0.000 1.406 205 H HN 0.279 nan 8.280 nan 0.000 0.521 206 S N 0.728 116.475 115.700 0.078 0.000 2.440 206 S HA -0.065 4.348 4.470 -0.095 0.000 0.238 206 S C 2.227 176.998 174.600 0.285 0.000 1.010 206 S CA 0.675 58.969 58.200 0.157 0.000 0.972 206 S CB -0.122 63.183 63.200 0.174 0.000 0.774 206 S HN 0.280 nan 8.310 nan 0.000 0.501 207 L N -0.227 121.090 121.223 0.158 0.000 2.477 207 L HA 0.262 4.545 4.340 -0.095 0.000 0.220 207 L C 1.679 178.656 176.870 0.177 0.000 1.106 207 L CA 0.551 55.550 54.840 0.265 0.000 0.851 207 L CB -0.097 41.961 42.059 -0.002 0.000 0.994 207 L HN 0.503 nan 8.230 nan 0.000 0.462 208 G N 0.126 108.939 108.800 0.021 0.000 2.164 208 G HA2 -0.146 3.757 3.960 -0.095 0.000 0.154 208 G HA3 -0.146 3.757 3.960 -0.095 0.000 0.154 208 G C -0.133 174.762 174.900 -0.008 0.000 1.014 208 G CA -0.662 44.427 45.100 -0.019 0.000 0.683 208 G HN 0.076 nan 8.290 nan 0.000 0.500 209 L N 0.703 121.913 121.223 -0.022 0.000 2.325 209 L HA 0.760 5.043 4.340 -0.095 0.000 0.279 209 L C 0.586 177.556 176.870 0.167 0.000 1.054 209 L CA -1.131 53.715 54.840 0.010 0.000 0.804 209 L CB 1.092 43.087 42.059 -0.106 0.000 1.200 209 L HN 0.068 nan 8.230 nan 0.000 0.436 210 F N 1.302 121.249 119.950 -0.006 0.000 2.456 210 F HA 0.389 4.858 4.527 -0.096 0.000 0.364 210 F C 0.581 176.409 175.800 0.048 0.000 1.092 210 F CA -1.118 56.882 58.000 -0.000 0.000 1.125 210 F CB 0.604 39.582 39.000 -0.036 0.000 1.543 210 F HN 0.347 nan 8.300 nan 0.000 0.504 211 H N -0.019 118.751 119.070 -0.502 0.000 2.652 211 H HA 0.327 4.827 4.556 -0.094 0.000 0.349 211 H C -0.125 175.102 175.328 -0.168 0.000 1.099 211 H CA -0.176 55.663 56.048 -0.349 0.000 1.417 211 H CB 1.041 30.461 29.762 -0.571 0.000 1.457 211 H HN 0.397 nan 8.280 nan 0.000 0.568 212 S N 1.363 117.121 115.700 0.097 0.000 2.713 212 S HA 0.466 4.879 4.470 -0.095 0.000 0.283 212 S C 1.054 175.701 174.600 0.078 0.000 1.161 212 S CA -0.145 58.121 58.200 0.110 0.000 0.999 212 S CB 1.269 64.579 63.200 0.183 0.000 1.039 212 S HN 0.746 nan 8.310 nan 0.000 0.548 213 A N 2.170 125.059 122.820 0.116 0.000 2.044 213 A HA 0.299 4.562 4.320 -0.095 0.000 0.213 213 A C 0.624 178.342 177.584 0.224 0.000 1.169 213 A CA 0.026 52.140 52.037 0.128 0.000 0.724 213 A CB -0.874 18.179 19.000 0.088 0.000 0.840 213 A HN 0.829 nan 8.150 nan 0.000 0.463 214 N N 1.234 120.055 118.700 0.202 0.000 2.440 214 N HA 0.140 4.823 4.740 -0.095 0.000 0.265 214 N C 1.378 176.979 175.510 0.151 0.000 1.239 214 N CA 0.707 53.849 53.050 0.153 0.000 0.909 214 N CB 0.942 39.502 38.487 0.122 0.000 1.066 214 N HN 0.434 nan 8.380 nan 0.000 0.474 215 T N -0.295 114.215 114.554 -0.074 0.000 2.788 215 T HA -0.225 4.068 4.350 -0.095 0.000 0.268 215 T C 0.850 175.266 174.700 -0.473 0.000 1.044 215 T CA 1.115 62.887 62.100 -0.546 0.000 1.139 215 T CB -0.228 68.390 68.868 -0.417 0.000 0.867 215 T HN 0.586 nan 8.240 nan 0.000 0.454 216 E N 1.803 121.904 120.200 -0.165 0.000 2.336 216 E HA 0.650 4.943 4.350 -0.095 0.000 0.214 216 E C 0.052 176.694 176.600 0.070 0.000 1.144 216 E CA -0.485 55.888 56.400 -0.045 0.000 1.294 216 E CB -0.414 29.271 29.700 -0.026 0.000 1.263 216 E HN 0.662 nan 8.360 nan 0.000 0.439 217 A N 0.850 123.747 122.820 0.128 0.000 2.306 217 A HA 0.439 4.702 4.320 -0.095 0.000 0.330 217 A C 0.638 178.407 177.584 0.309 0.000 1.146 217 A CA -0.780 51.386 52.037 0.215 0.000 0.827 217 A CB 0.827 19.973 19.000 0.243 0.000 1.178 217 A HN 0.363 nan 8.150 nan 0.000 0.490 218 L N 0.729 122.152 121.223 0.332 0.000 2.156 218 L HA 0.009 4.292 4.340 -0.095 0.000 0.208 218 L C 0.897 178.065 176.870 0.497 0.000 1.095 218 L CA 1.592 56.671 54.840 0.397 0.000 0.770 218 L CB -0.348 41.951 42.059 0.399 0.000 0.914 218 L HN 0.663 nan 8.230 nan 0.000 0.439 219 M N -0.389 119.484 119.600 0.456 0.000 2.608 219 M HA 0.043 4.466 4.480 -0.095 0.000 0.224 219 M C -0.253 176.323 176.300 0.461 0.000 1.204 219 M CA -0.409 55.167 55.300 0.461 0.000 0.984 219 M CB -1.545 31.199 32.600 0.240 0.000 1.691 219 M HN 0.039 nan 8.290 nan 0.000 0.469 220 Y N 1.771 122.221 120.300 0.250 0.000 2.411 220 Y HA 0.130 4.622 4.550 -0.095 0.000 0.333 220 Y C -1.451 174.404 175.900 -0.075 0.000 1.186 220 Y CA -1.095 57.047 58.100 0.071 0.000 1.381 220 Y CB 0.626 39.106 38.460 0.033 0.000 1.273 220 Y HN 0.109 nan 8.280 nan 0.000 0.546 221 P HA -0.204 nan 4.420 nan 0.000 0.214 221 P C -0.601 176.458 177.300 -0.401 0.000 1.163 221 P CA 1.225 63.754 63.100 -0.953 0.000 0.889 221 P CB 0.112 31.246 31.700 -0.944 0.000 0.790 222 L N -0.828 120.299 121.223 -0.160 0.000 2.331 222 L HA 0.263 4.546 4.340 -0.095 0.000 0.278 222 L C -0.394 176.578 176.870 0.170 0.000 1.106 222 L CA -1.080 53.804 54.840 0.075 0.000 0.824 222 L CB -0.176 41.977 42.059 0.158 0.000 1.142 222 L HN -0.065 nan 8.230 nan 0.000 0.443 223 Y N 5.353 125.669 120.300 0.026 0.000 2.335 223 Y HA 0.490 4.983 4.550 -0.095 0.000 0.331 223 Y C -0.464 175.506 175.900 0.116 0.000 1.094 223 Y CA -0.122 57.996 58.100 0.030 0.000 1.253 223 Y CB 0.200 38.635 38.460 -0.042 0.000 1.203 223 Y HN 0.865 nan 8.280 nan 0.000 0.508 224 H N 1.811 120.340 119.070 -0.902 0.000 3.016 224 H HA 0.645 5.144 4.556 -0.095 0.000 0.362 224 H C -0.936 173.960 175.328 -0.720 0.000 1.233 224 H CA -0.996 54.578 56.048 -0.790 0.000 1.124 224 H CB 1.427 30.978 29.762 -0.351 0.000 1.850 224 H HN 0.614 nan 8.280 nan 0.000 0.549 225 S N 0.485 115.822 115.700 -0.606 0.000 2.495 225 S HA 0.629 5.042 4.470 -0.095 0.000 0.273 225 S C -1.073 173.334 174.600 -0.321 0.000 1.156 225 S CA -0.409 57.556 58.200 -0.391 0.000 1.032 225 S CB 0.488 63.589 63.200 -0.166 0.000 1.160 225 S HN 0.504 nan 8.310 nan 0.000 0.489 226 L N -0.417 120.725 121.223 -0.135 0.000 2.582 226 L HA 0.404 4.687 4.340 -0.095 0.000 0.257 226 L C 0.846 177.712 176.870 -0.008 0.000 0.974 226 L CA -0.101 54.710 54.840 -0.048 0.000 0.851 226 L CB 1.367 43.423 42.059 -0.004 0.000 1.424 226 L HN 0.706 nan 8.230 nan 0.000 0.412 227 T N -0.396 114.163 114.554 0.009 0.000 2.770 227 T HA 0.004 4.297 4.350 -0.095 0.000 0.263 227 T C -0.384 174.328 174.700 0.019 0.000 1.039 227 T CA 1.264 63.370 62.100 0.010 0.000 1.142 227 T CB -0.133 68.740 68.868 0.008 0.000 0.868 227 T HN 0.489 nan 8.240 nan 0.000 0.435 228 D N 1.656 122.074 120.400 0.030 0.000 2.467 228 D HA 0.267 4.850 4.640 -0.095 0.000 0.220 228 D C 0.807 177.143 176.300 0.060 0.000 1.103 228 D CA -0.348 53.673 54.000 0.035 0.000 0.886 228 D CB 0.803 41.621 40.800 0.030 0.000 1.025 228 D HN -0.066 nan 8.370 nan 0.000 0.514 229 L N 1.144 122.401 121.223 0.056 0.000 2.263 229 L HA -0.147 4.136 4.340 -0.095 0.000 0.216 229 L C 2.301 179.229 176.870 0.097 0.000 1.111 229 L CA 1.458 56.348 54.840 0.084 0.000 0.773 229 L CB -1.191 40.902 42.059 0.056 0.000 0.906 229 L HN 0.415 nan 8.230 nan 0.000 0.439 230 T N -0.132 114.454 114.554 0.054 0.000 2.951 230 T HA -0.147 4.146 4.350 -0.095 0.000 0.268 230 T C 1.898 176.635 174.700 0.063 0.000 1.073 230 T CA 0.803 62.925 62.100 0.036 0.000 1.134 230 T CB -0.013 68.859 68.868 0.008 0.000 0.884 230 T HN 0.500 nan 8.240 nan 0.000 0.479 231 R N -0.247 120.298 120.500 0.075 0.000 2.323 231 R HA 0.124 4.407 4.340 -0.095 0.000 0.198 231 R C 0.593 176.940 176.300 0.079 0.000 0.988 231 R CA -0.181 55.953 56.100 0.057 0.000 1.041 231 R CB -0.751 29.572 30.300 0.039 0.000 0.926 231 R HN 0.414 nan 8.270 nan 0.000 0.476 232 F N 2.277 122.248 119.950 0.034 0.000 2.529 232 F HA 0.349 4.818 4.527 -0.097 0.000 0.365 232 F C 0.260 176.088 175.800 0.047 0.000 1.102 232 F CA 0.340 58.376 58.000 0.059 0.000 1.271 232 F CB 0.519 39.608 39.000 0.147 0.000 1.120 232 F HN 0.211 nan 8.300 nan 0.000 0.579 233 R N 5.594 125.372 120.500 -1.203 0.000 2.643 233 R HA 0.532 4.815 4.340 -0.095 0.000 0.269 233 R C -1.648 174.000 176.300 -1.085 0.000 1.037 233 R CA -0.860 54.710 56.100 -0.883 0.000 0.894 233 R CB 0.592 30.662 30.300 -0.383 0.000 1.238 233 R HN 0.929 nan 8.270 nan 0.000 0.459 234 L N 2.389 123.222 121.223 -0.651 0.000 2.559 234 L HA 0.123 4.406 4.340 -0.095 0.000 0.274 234 L C 1.137 177.857 176.870 -0.249 0.000 1.205 234 L CA 0.230 54.827 54.840 -0.405 0.000 0.907 234 L CB 1.248 43.123 42.059 -0.308 0.000 1.153 234 L HN 0.907 nan 8.230 nan 0.000 0.490 235 S N 2.809 118.428 115.700 -0.135 0.000 2.572 235 S HA -0.013 4.400 4.470 -0.095 0.000 0.279 235 S C 1.101 175.702 174.600 0.001 0.000 1.341 235 S CA -0.556 57.617 58.200 -0.046 0.000 1.043 235 S CB 1.130 64.353 63.200 0.037 0.000 0.887 235 S HN 0.643 nan 8.310 nan 0.000 0.516 236 Q N 2.478 122.280 119.800 0.004 0.000 2.118 236 Q HA -0.212 4.071 4.340 -0.095 0.000 0.211 236 Q C 1.625 177.663 176.000 0.064 0.000 0.998 236 Q CA 2.545 58.364 55.803 0.027 0.000 0.872 236 Q CB -0.820 27.931 28.738 0.022 0.000 0.925 236 Q HN 0.967 nan 8.270 nan 0.000 0.414 237 D N 0.244 120.692 120.400 0.080 0.000 2.123 237 D HA -0.160 4.423 4.640 -0.095 0.000 0.196 237 D C 1.242 177.633 176.300 0.152 0.000 0.992 237 D CA 1.444 55.509 54.000 0.109 0.000 0.833 237 D CB 0.058 40.929 40.800 0.118 0.000 0.954 237 D HN 0.212 nan 8.370 nan 0.000 0.455 238 D N 0.101 120.610 120.400 0.181 0.000 2.144 238 D HA -0.140 4.443 4.640 -0.095 0.000 0.199 238 D C 2.186 178.674 176.300 0.313 0.000 0.984 238 D CA 0.574 54.751 54.000 0.295 0.000 0.834 238 D CB 0.011 40.983 40.800 0.287 0.000 0.955 238 D HN 0.356 nan 8.370 nan 0.000 0.465 239 I N 1.944 122.628 120.570 0.189 0.000 2.142 239 I HA -0.226 3.887 4.170 -0.095 0.000 0.240 239 I C 2.048 178.270 176.117 0.174 0.000 1.078 239 I CA 1.021 62.425 61.300 0.173 0.000 1.343 239 I CB -1.185 36.871 38.000 0.094 0.000 1.046 239 I HN 0.010 nan 8.210 nan 0.000 0.405 240 N N 1.296 120.077 118.700 0.135 0.000 2.104 240 N HA -0.138 4.545 4.740 -0.095 0.000 0.190 240 N C 1.964 177.548 175.510 0.123 0.000 1.024 240 N CA 1.703 54.820 53.050 0.112 0.000 0.853 240 N CB -0.595 37.945 38.487 0.089 0.000 1.008 240 N HN 0.461 nan 8.380 nan 0.000 0.424 241 G N 1.648 110.539 108.800 0.151 0.000 2.484 241 G HA2 -0.206 3.697 3.960 -0.095 0.000 0.215 241 G HA3 -0.206 3.697 3.960 -0.095 0.000 0.215 241 G C 1.542 176.527 174.900 0.141 0.000 1.219 241 G CA 0.424 45.606 45.100 0.137 0.000 0.791 241 G HN 0.243 nan 8.290 nan 0.000 0.550 242 I N 0.824 121.526 120.570 0.221 0.000 2.423 242 I HA -0.145 3.968 4.170 -0.095 0.000 0.254 242 I C 2.676 178.949 176.117 0.261 0.000 1.151 242 I CA 1.321 62.769 61.300 0.246 0.000 1.421 242 I CB -0.161 38.085 38.000 0.409 0.000 1.079 242 I HN 0.281 nan 8.210 nan 0.000 0.431 243 Q N -0.812 119.110 119.800 0.204 0.000 2.269 243 Q HA -0.067 4.216 4.340 -0.095 0.000 0.201 243 Q C 2.243 178.297 176.000 0.089 0.000 0.946 243 Q CA 1.209 57.109 55.803 0.162 0.000 0.877 243 Q CB -0.068 28.752 28.738 0.138 0.000 0.963 243 Q HN 0.670 nan 8.270 nan 0.000 0.472 244 S N 0.155 115.890 115.700 0.059 0.000 2.447 244 S HA -0.061 4.352 4.470 -0.095 0.000 0.233 244 S C 1.771 176.335 174.600 -0.061 0.000 1.006 244 S CA 0.696 58.902 58.200 0.010 0.000 0.957 244 S CB -0.145 63.063 63.200 0.014 0.000 0.773 244 S HN 0.257 nan 8.310 nan 0.000 0.507 245 L N -1.680 119.470 121.223 -0.122 0.000 2.221 245 L HA 0.260 4.543 4.340 -0.095 0.000 0.202 245 L C 1.826 178.350 176.870 -0.577 0.000 1.074 245 L CA 0.786 55.387 54.840 -0.398 0.000 0.795 245 L CB -0.235 41.488 42.059 -0.561 0.000 0.960 245 L HN 0.257 nan 8.230 nan 0.000 0.458 246 Y N -0.396 119.939 120.300 0.057 0.000 2.426 246 Y HA 0.478 4.972 4.550 -0.093 0.000 0.249 246 Y C 1.298 177.231 175.900 0.055 0.000 1.103 246 Y CA 0.066 58.201 58.100 0.059 0.000 1.256 246 Y CB 0.293 38.793 38.460 0.068 0.000 1.208 246 Y HN 0.144 nan 8.280 nan 0.000 0.519 247 G N 1.403 110.297 108.800 0.158 0.000 2.796 247 G HA2 -0.175 3.728 3.960 -0.095 0.000 0.571 247 G HA3 -0.175 3.728 3.960 -0.095 0.000 0.571 247 G C -2.942 172.039 174.900 0.134 0.000 1.370 247 G CA -0.890 44.281 45.100 0.118 0.000 0.856 247 G HN 0.006 nan 8.290 nan 0.000 0.538 248 P HA 0.383 nan 4.420 nan 0.000 0.279 248 P C -2.149 175.200 177.300 0.083 0.000 1.252 248 P CA -1.089 62.067 63.100 0.093 0.000 0.811 248 P CB 0.994 32.737 31.700 0.072 0.000 1.035 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.137 63.100 0.062 0.000 0.800 249 P CB 0.000 31.737 31.700 0.062 0.000 0.726