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 1mmp_1_A DATA FIRST_RESID 100 DATA SEQUENCE YSLFPNSPKW TSKVVTYRIV SYTRDLPHIT VDRLVSKALN MWGKEIPLHF DATA SEQUENCE RKVVWGTADI MIGFARGAHG DSYPFDGPGN TLAHAFAPGT GLGGDAHFDE DATA SEQUENCE DERWTDGSLG INFLYAATHE LGHSLGMGHS SDPNAVMYPT YGNGDPQNFK DATA SEQUENCE LSQDDIKGIQ KLYGK 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 100 Y HA 0.000 nan 4.550 nan 0.000 0.201 100 Y C 0.000 175.897 175.900 -0.006 0.000 1.272 100 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 100 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 101 S N 1.362 117.157 115.700 0.159 0.000 2.579 101 S HA 0.841 5.312 4.470 0.002 0.000 0.272 101 S C -2.129 172.475 174.600 0.006 0.000 1.141 101 S CA -0.722 57.485 58.200 0.012 0.000 0.843 101 S CB 2.267 65.422 63.200 -0.076 0.000 1.122 101 S HN 0.775 nan 8.310 nan 0.000 0.468 102 L N 0.712 121.912 121.223 -0.039 0.000 2.298 102 L HA 0.704 5.045 4.340 0.002 0.000 0.268 102 L C -0.427 176.318 176.870 -0.208 0.000 1.010 102 L CA -0.950 53.827 54.840 -0.105 0.000 0.812 102 L CB 0.367 42.432 42.059 0.010 0.000 1.331 102 L HN 0.826 nan 8.230 nan 0.000 0.450 103 F N 0.804 120.714 119.950 -0.068 0.000 2.380 103 F HA 0.355 4.884 4.527 0.002 0.000 0.325 103 F C -1.576 174.180 175.800 -0.074 0.000 1.136 103 F CA -1.480 56.469 58.000 -0.085 0.000 1.171 103 F CB -0.204 38.727 39.000 -0.114 0.000 1.230 103 F HN 0.289 nan 8.300 nan 0.000 0.554 104 P HA 0.096 nan 4.420 nan 0.000 0.264 104 P C 0.323 177.646 177.300 0.039 0.000 1.183 104 P CA 1.592 64.728 63.100 0.060 0.000 0.763 104 P CB -0.061 31.665 31.700 0.043 0.000 0.807 105 N N 1.236 119.941 118.700 0.008 0.000 2.909 105 N HA -0.267 4.475 4.740 0.002 0.000 0.242 105 N C 0.574 176.067 175.510 -0.028 0.000 0.975 105 N CA 1.052 54.092 53.050 -0.016 0.000 0.921 105 N CB -2.594 35.875 38.487 -0.030 0.000 1.112 105 N HN 0.493 nan 8.380 nan 0.000 0.581 106 S N -0.837 114.858 115.700 -0.007 0.000 3.550 106 S HA -0.113 4.358 4.470 0.002 0.000 0.372 106 S C -1.684 172.861 174.600 -0.091 0.000 0.966 106 S CA 0.653 58.833 58.200 -0.034 0.000 1.229 106 S CB -1.293 61.873 63.200 -0.057 0.000 0.917 106 S HN 1.172 nan 8.310 nan 0.000 0.496 107 P HA 0.276 nan 4.420 nan 0.000 0.267 107 P C -0.083 177.062 177.300 -0.258 0.000 1.200 107 P CA 0.238 63.219 63.100 -0.199 0.000 0.772 107 P CB 0.547 32.092 31.700 -0.259 0.000 0.855 108 K N 0.751 120.959 120.400 -0.319 0.000 2.575 108 K HA 0.395 4.717 4.320 0.002 0.000 0.279 108 K C -1.382 175.057 176.600 -0.268 0.000 0.969 108 K CA -1.063 55.033 56.287 -0.319 0.000 0.868 108 K CB 0.662 32.906 32.500 -0.426 0.000 1.457 108 K HN 0.194 nan 8.250 nan 0.000 0.426 109 W N 1.909 123.375 121.300 0.277 0.000 2.253 109 W HA 0.132 4.793 4.660 0.002 0.000 0.322 109 W C 0.682 177.308 176.519 0.178 0.000 1.342 109 W CA 0.009 57.464 57.345 0.183 0.000 1.218 109 W CB 1.164 30.708 29.460 0.141 0.000 1.205 109 W HN 0.626 nan 8.180 nan 0.000 0.551 110 T N 0.304 115.031 114.554 0.289 0.000 3.243 110 T HA 0.503 4.854 4.350 0.002 0.000 0.245 110 T C -0.263 174.539 174.700 0.169 0.000 1.263 110 T CA -0.616 61.592 62.100 0.179 0.000 1.228 110 T CB -0.620 68.302 68.868 0.089 0.000 1.097 110 T HN 0.327 nan 8.240 nan 0.000 0.628 111 S N -1.102 114.705 115.700 0.180 0.000 2.567 111 S HA 0.698 5.170 4.470 0.002 0.000 0.270 111 S C 0.856 175.480 174.600 0.039 0.000 1.152 111 S CA -0.597 57.662 58.200 0.099 0.000 0.835 111 S CB 1.234 64.487 63.200 0.088 0.000 1.115 111 S HN 0.412 nan 8.310 nan 0.000 0.459 112 K N 0.127 120.537 120.400 0.018 0.000 2.155 112 K HA 0.482 4.803 4.320 0.002 0.000 0.203 112 K C 0.677 177.224 176.600 -0.088 0.000 1.052 112 K CA 1.635 57.910 56.287 -0.020 0.000 0.948 112 K CB -0.374 32.185 32.500 0.097 0.000 0.728 112 K HN 0.671 nan 8.250 nan 0.000 0.448 113 V N 1.000 120.887 119.914 -0.046 0.000 2.628 113 V HA 0.528 4.649 4.120 0.002 0.000 0.306 113 V C -0.977 175.031 176.094 -0.143 0.000 1.045 113 V CA -0.942 61.301 62.300 -0.095 0.000 0.905 113 V CB 1.969 33.786 31.823 -0.009 0.000 0.997 113 V HN 0.176 nan 8.190 nan 0.000 0.436 114 V N 3.590 123.380 119.914 -0.207 0.000 2.487 114 V HA 0.504 4.626 4.120 0.002 0.000 0.298 114 V C 0.257 176.330 176.094 -0.036 0.000 1.028 114 V CA -0.558 61.600 62.300 -0.237 0.000 0.860 114 V CB 2.241 33.825 31.823 -0.399 0.000 0.991 114 V HN 1.025 nan 8.190 nan 0.000 0.427 115 T N 2.034 116.527 114.554 -0.100 0.000 2.902 115 T HA 0.772 5.123 4.350 0.002 0.000 0.280 115 T C -0.698 174.030 174.700 0.046 0.000 0.992 115 T CA -0.450 61.634 62.100 -0.026 0.000 1.015 115 T CB 1.470 70.270 68.868 -0.113 0.000 1.044 115 T HN 0.858 nan 8.240 nan 0.000 0.520 116 Y N -1.184 119.073 120.300 -0.070 0.000 2.571 116 Y HA 0.791 5.342 4.550 0.002 0.000 0.341 116 Y C -0.845 175.031 175.900 -0.041 0.000 1.076 116 Y CA -1.594 56.465 58.100 -0.069 0.000 1.029 116 Y CB 1.663 40.080 38.460 -0.070 0.000 1.308 116 Y HN 0.987 nan 8.280 nan 0.000 0.461 117 R N 3.300 123.809 120.500 0.016 0.000 2.564 117 R HA 0.652 4.993 4.340 0.002 0.000 0.284 117 R C -2.145 174.190 176.300 0.059 0.000 1.031 117 R CA -0.701 55.370 56.100 -0.049 0.000 0.904 117 R CB 1.487 31.747 30.300 -0.067 0.000 1.199 117 R HN 0.919 nan 8.270 nan 0.000 0.443 118 I N 5.736 126.330 120.570 0.040 0.000 2.281 118 I HA 0.108 4.279 4.170 0.002 0.000 0.293 118 I C 0.956 177.018 176.117 -0.091 0.000 1.085 118 I CA -0.365 60.906 61.300 -0.048 0.000 1.257 118 I CB 1.585 39.494 38.000 -0.152 0.000 1.430 118 I HN 0.558 nan 8.210 nan 0.000 0.489 119 V N 3.954 123.844 119.914 -0.040 0.000 2.548 119 V HA -0.089 4.033 4.120 0.002 0.000 0.249 119 V C 0.971 177.058 176.094 -0.011 0.000 1.055 119 V CA 1.250 63.554 62.300 0.006 0.000 1.065 119 V CB -0.462 31.387 31.823 0.042 0.000 0.681 119 V HN 0.862 nan 8.190 nan 0.000 0.462 120 S N -2.262 113.382 115.700 -0.093 0.000 2.579 120 S HA 0.737 5.209 4.470 0.002 0.000 0.272 120 S C -1.396 173.066 174.600 -0.229 0.000 1.141 120 S CA -0.754 57.423 58.200 -0.038 0.000 0.843 120 S CB 1.846 65.097 63.200 0.084 0.000 1.122 120 S HN 0.093 nan 8.310 nan 0.000 0.468 121 Y N 0.290 120.521 120.300 -0.114 0.000 2.587 121 Y HA 0.716 5.267 4.550 0.002 0.000 0.337 121 Y C 1.033 176.538 175.900 -0.657 0.000 1.065 121 Y CA -0.647 57.180 58.100 -0.456 0.000 1.126 121 Y CB 1.813 39.743 38.460 -0.883 0.000 1.279 121 Y HN 0.838 nan 8.280 nan 0.000 0.489 122 T N -0.365 113.548 114.554 -1.067 0.000 2.918 122 T HA 0.476 4.828 4.350 0.002 0.000 0.283 122 T C 1.032 175.544 174.700 -0.313 0.000 1.001 122 T CA -0.059 61.514 62.100 -0.879 0.000 1.041 122 T CB 1.091 69.180 68.868 -1.300 0.000 1.028 122 T HN 0.861 nan 8.240 nan 0.000 0.511 123 R N 1.740 122.156 120.500 -0.141 0.000 2.240 123 R HA 0.078 4.420 4.340 0.002 0.000 0.203 123 R C 1.555 177.827 176.300 -0.046 0.000 1.011 123 R CA 1.488 57.561 56.100 -0.046 0.000 1.007 123 R CB -1.091 29.204 30.300 -0.008 0.000 0.911 123 R HN 0.843 nan 8.270 nan 0.000 0.468 124 D N 0.004 120.372 120.400 -0.055 0.000 2.269 124 D HA 0.057 4.698 4.640 0.002 0.000 0.208 124 D C 0.348 176.633 176.300 -0.024 0.000 0.963 124 D CA 0.744 54.738 54.000 -0.010 0.000 0.864 124 D CB 0.200 41.040 40.800 0.066 0.000 0.936 124 D HN 0.400 nan 8.370 nan 0.000 0.505 125 L N 0.227 121.403 121.223 -0.079 0.000 2.354 125 L HA 0.384 4.726 4.340 0.002 0.000 0.264 125 L C -2.404 174.447 176.870 -0.033 0.000 1.008 125 L CA -2.249 52.555 54.840 -0.060 0.000 0.819 125 L CB 2.211 44.203 42.059 -0.112 0.000 1.339 125 L HN -0.356 nan 8.230 nan 0.000 0.420 126 P HA 0.017 nan 4.420 nan 0.000 0.266 126 P C 0.228 177.549 177.300 0.035 0.000 1.193 126 P CA 0.072 63.157 63.100 -0.025 0.000 0.770 126 P CB 0.386 32.066 31.700 -0.034 0.000 0.836 127 H N 1.020 119.952 119.070 -0.231 0.000 2.387 127 H HA -0.148 4.409 4.556 0.002 0.000 0.299 127 H C 1.709 176.956 175.328 -0.134 0.000 1.090 127 H CA 0.549 56.375 56.048 -0.370 0.000 1.332 127 H CB -0.026 29.282 29.762 -0.757 0.000 1.386 127 H HN 0.316 nan 8.280 nan 0.000 0.516 128 I N 1.015 121.609 120.570 0.040 0.000 2.361 128 I HA -0.212 3.959 4.170 0.002 0.000 0.251 128 I C 1.968 178.131 176.117 0.076 0.000 1.133 128 I CA 1.433 62.767 61.300 0.056 0.000 1.413 128 I CB -0.394 37.620 38.000 0.024 0.000 1.073 128 I HN 0.108 nan 8.210 nan 0.000 0.424 129 T N -0.397 114.190 114.554 0.056 0.000 2.777 129 T HA -0.114 4.238 4.350 0.002 0.000 0.266 129 T C 2.063 176.813 174.700 0.082 0.000 1.040 129 T CA 1.661 63.799 62.100 0.064 0.000 1.141 129 T CB -0.432 68.459 68.868 0.039 0.000 0.868 129 T HN 0.190 nan 8.240 nan 0.000 0.444 130 V N 2.107 122.048 119.914 0.044 0.000 2.343 130 V HA -0.182 3.940 4.120 0.002 0.000 0.247 130 V C 2.360 178.563 176.094 0.182 0.000 1.051 130 V CA 1.775 64.080 62.300 0.008 0.000 1.036 130 V CB -0.593 31.189 31.823 -0.067 0.000 0.654 130 V HN 0.413 nan 8.190 nan 0.000 0.451 131 D N -0.092 120.443 120.400 0.225 0.000 2.092 131 D HA -0.154 4.487 4.640 0.002 0.000 0.193 131 D C 2.403 178.814 176.300 0.184 0.000 0.994 131 D CA 1.314 55.452 54.000 0.230 0.000 0.828 131 D CB -0.314 40.617 40.800 0.217 0.000 0.963 131 D HN 0.382 nan 8.370 nan 0.000 0.450 132 R N -0.173 120.415 120.500 0.148 0.000 2.091 132 R HA -0.109 4.233 4.340 0.002 0.000 0.238 132 R C 2.189 178.563 176.300 0.123 0.000 1.136 132 R CA 0.653 56.826 56.100 0.120 0.000 0.959 132 R CB -0.358 30.000 30.300 0.097 0.000 0.856 132 R HN 0.150 nan 8.270 nan 0.000 0.437 133 L N 0.133 121.457 121.223 0.168 0.000 2.093 133 L HA -0.113 4.229 4.340 0.002 0.000 0.208 133 L C 2.303 179.251 176.870 0.130 0.000 1.085 133 L CA 1.297 56.252 54.840 0.191 0.000 0.755 133 L CB -0.581 41.692 42.059 0.357 0.000 0.904 133 L HN -0.039 nan 8.230 nan 0.000 0.435 134 V N -1.509 118.501 119.914 0.161 0.000 2.343 134 V HA -0.290 3.831 4.120 0.002 0.000 0.247 134 V C 2.714 178.746 176.094 -0.104 0.000 1.051 134 V CA 1.803 64.111 62.300 0.013 0.000 1.036 134 V CB -0.549 31.308 31.823 0.057 0.000 0.654 134 V HN 0.533 nan 8.190 nan 0.000 0.451 135 S N -0.767 114.925 115.700 -0.013 0.000 2.359 135 S HA -0.286 4.186 4.470 0.002 0.000 0.224 135 S C 2.159 176.739 174.600 -0.033 0.000 1.035 135 S CA 2.043 60.232 58.200 -0.019 0.000 1.018 135 S CB -0.282 62.975 63.200 0.094 0.000 0.876 135 S HN 0.548 nan 8.310 nan 0.000 0.448 136 K N 0.385 120.786 120.400 0.002 0.000 2.044 136 K HA -0.130 4.191 4.320 0.002 0.000 0.210 136 K C 2.343 178.915 176.600 -0.046 0.000 1.049 136 K CA 1.347 57.628 56.287 -0.009 0.000 0.927 136 K CB -0.519 31.991 32.500 0.016 0.000 0.713 136 K HN 0.456 nan 8.250 nan 0.000 0.443 137 A N 1.207 123.996 122.820 -0.052 0.000 1.858 137 A HA -0.164 4.158 4.320 0.002 0.000 0.216 137 A C 2.145 179.704 177.584 -0.042 0.000 1.190 137 A CA 1.317 53.324 52.037 -0.049 0.000 0.617 137 A CB -0.684 18.276 19.000 -0.067 0.000 0.827 137 A HN 0.250 nan 8.150 nan 0.000 0.443 138 L N -0.135 120.979 121.223 -0.182 0.000 2.012 138 L HA -0.214 4.127 4.340 0.002 0.000 0.210 138 L C 2.158 178.951 176.870 -0.129 0.000 1.073 138 L CA 1.348 55.963 54.840 -0.375 0.000 0.748 138 L CB -0.557 40.988 42.059 -0.857 0.000 0.891 138 L HN 0.432 nan 8.230 nan 0.000 0.431 139 N N -0.525 118.151 118.700 -0.039 0.000 2.453 139 N HA -0.125 4.616 4.740 0.002 0.000 0.183 139 N C 1.815 177.345 175.510 0.034 0.000 1.041 139 N CA 1.012 54.108 53.050 0.076 0.000 0.900 139 N CB -0.026 38.499 38.487 0.064 0.000 0.961 139 N HN 0.416 nan 8.380 nan 0.000 0.443 140 M N -1.043 118.523 119.600 -0.057 0.000 2.117 140 M HA -0.161 4.321 4.480 0.002 0.000 0.262 140 M C 1.643 177.839 176.300 -0.174 0.000 1.065 140 M CA 1.639 56.823 55.300 -0.194 0.000 1.114 140 M CB -0.404 31.965 32.600 -0.386 0.000 1.361 140 M HN 0.193 nan 8.290 nan 0.000 0.408 141 W N -0.154 121.133 121.300 -0.022 0.000 2.443 141 W HA 0.046 4.708 4.660 0.002 0.000 0.296 141 W C 2.557 179.115 176.519 0.065 0.000 1.202 141 W CA 0.896 58.248 57.345 0.013 0.000 1.312 141 W CB -1.125 28.337 29.460 0.004 0.000 1.120 141 W HN 0.263 nan 8.180 nan 0.000 0.536 142 G N 1.187 110.222 108.800 0.391 0.000 2.513 142 G HA2 -0.404 3.558 3.960 0.002 0.000 0.219 142 G HA3 -0.404 3.558 3.960 0.002 0.000 0.219 142 G C 1.641 176.633 174.900 0.153 0.000 1.160 142 G CA 2.574 47.883 45.100 0.347 0.000 0.767 142 G HN 0.314 nan 8.290 nan 0.000 0.571 143 K N 0.520 120.986 120.400 0.111 0.000 2.211 143 K HA -0.066 4.256 4.320 0.002 0.000 0.204 143 K C 2.090 178.719 176.600 0.049 0.000 1.047 143 K CA 1.998 58.319 56.287 0.058 0.000 0.935 143 K CB -0.403 32.108 32.500 0.018 0.000 0.728 143 K HN 0.439 nan 8.250 nan 0.000 0.452 144 E N -0.565 119.676 120.200 0.069 0.000 2.442 144 E HA 0.180 4.531 4.350 0.002 0.000 0.195 144 E C 0.913 177.555 176.600 0.069 0.000 1.030 144 E CA 0.430 56.869 56.400 0.065 0.000 0.869 144 E CB -0.212 29.539 29.700 0.086 0.000 0.857 144 E HN 0.881 nan 8.360 nan 0.000 0.505 145 I N -3.334 117.269 120.570 0.056 0.000 3.145 145 I HA 0.406 4.578 4.170 0.002 0.000 0.313 145 I C -2.038 174.037 176.117 -0.070 0.000 1.122 145 I CA -2.468 58.843 61.300 0.019 0.000 0.987 145 I CB 2.353 40.364 38.000 0.018 0.000 1.236 145 I HN -0.392 nan 8.210 nan 0.000 0.453 146 P HA 0.123 nan 4.420 nan 0.000 0.242 146 P C 0.329 177.311 177.300 -0.531 0.000 1.197 146 P CA 0.412 63.410 63.100 -0.171 0.000 0.765 146 P CB 0.249 31.920 31.700 -0.048 0.000 0.936 147 L N 0.427 121.284 121.223 -0.610 0.000 2.476 147 L HA 0.180 4.522 4.340 0.002 0.000 0.255 147 L C 1.001 177.063 176.870 -1.347 0.000 1.218 147 L CA 0.066 54.350 54.840 -0.926 0.000 0.819 147 L CB -0.068 41.456 42.059 -0.892 0.000 1.119 147 L HN 0.119 nan 8.230 nan 0.000 0.485 148 H N 0.415 119.067 119.070 -0.696 0.000 2.851 148 H HA 0.462 5.020 4.556 0.002 0.000 0.372 148 H C -1.264 173.602 175.328 -0.770 0.000 1.158 148 H CA -0.576 55.124 56.048 -0.580 0.000 1.159 148 H CB 1.745 31.362 29.762 -0.243 0.000 1.757 148 H HN 0.215 nan 8.280 nan 0.000 0.546 149 F N 1.168 121.178 119.950 0.100 0.000 2.522 149 F HA 0.592 5.121 4.527 0.002 0.000 0.324 149 F C 0.406 176.308 175.800 0.170 0.000 1.077 149 F CA -0.846 57.219 58.000 0.109 0.000 0.944 149 F CB 1.436 40.489 39.000 0.088 0.000 1.175 149 F HN 0.124 nan 8.300 nan 0.000 0.468 150 R N 1.505 122.202 120.500 0.328 0.000 2.538 150 R HA 0.266 4.607 4.340 0.002 0.000 0.292 150 R C -0.977 175.227 176.300 -0.161 0.000 1.008 150 R CA -0.978 55.187 56.100 0.107 0.000 0.896 150 R CB 2.278 32.592 30.300 0.024 0.000 1.187 150 R HN 0.670 nan 8.270 nan 0.000 0.440 151 K N 2.434 122.599 120.400 -0.392 0.000 2.276 151 K HA 0.374 4.695 4.320 0.002 0.000 0.283 151 K C -0.070 176.300 176.600 -0.384 0.000 1.044 151 K CA -0.461 55.319 56.287 -0.846 0.000 0.944 151 K CB 0.877 32.980 32.500 -0.660 0.000 1.012 151 K HN 0.435 nan 8.250 nan 0.000 0.472 152 V N 1.511 121.218 119.914 -0.346 0.000 2.919 152 V HA 0.446 4.568 4.120 0.002 0.000 0.316 152 V C 0.322 176.350 176.094 -0.109 0.000 1.077 152 V CA -0.683 61.505 62.300 -0.185 0.000 0.977 152 V CB 1.470 33.143 31.823 -0.250 0.000 1.039 152 V HN 0.655 nan 8.190 nan 0.000 0.441 153 V N -1.100 118.838 119.914 0.039 0.000 3.427 153 V HA 0.473 4.594 4.120 0.002 0.000 0.305 153 V C 0.009 176.245 176.094 0.237 0.000 1.412 153 V CA 0.110 62.485 62.300 0.126 0.000 1.086 153 V CB -0.528 31.391 31.823 0.160 0.000 0.964 153 V HN 1.133 nan 8.190 nan 0.000 0.439 154 W N -1.198 120.100 121.300 -0.002 0.000 3.066 154 W HA 0.711 5.372 4.660 0.002 0.000 0.330 154 W C 0.222 176.743 176.519 0.004 0.000 1.253 154 W CA -0.711 56.639 57.345 0.008 0.000 1.187 154 W CB 0.519 29.985 29.460 0.009 0.000 1.434 154 W HN 0.724 nan 8.180 nan 0.000 0.572 155 G N 1.218 109.936 108.800 -0.137 0.000 2.645 155 G HA2 -0.139 3.823 3.960 0.002 0.000 0.246 155 G HA3 -0.139 3.823 3.960 0.002 0.000 0.246 155 G C -0.426 174.304 174.900 -0.284 0.000 1.322 155 G CA 0.080 44.942 45.100 -0.398 0.000 0.898 155 G HN 0.866 nan 8.290 nan 0.000 0.573 156 T N 0.815 115.203 114.554 -0.278 0.000 2.910 156 T HA 0.681 5.033 4.350 0.002 0.000 0.293 156 T C 0.651 175.234 174.700 -0.195 0.000 1.015 156 T CA 0.951 62.949 62.100 -0.170 0.000 1.094 156 T CB 1.342 70.140 68.868 -0.116 0.000 0.968 156 T HN 1.912 nan 8.240 nan 0.000 0.521 157 A N 1.552 124.298 122.820 -0.123 0.000 2.556 157 A HA 0.587 4.908 4.320 0.002 0.000 0.294 157 A C 0.648 178.181 177.584 -0.084 0.000 1.091 157 A CA -0.752 51.212 52.037 -0.122 0.000 0.704 157 A CB 1.081 20.014 19.000 -0.111 0.000 1.300 157 A HN 0.716 nan 8.150 nan 0.000 0.406 158 D N 0.229 120.543 120.400 -0.144 0.000 2.097 158 D HA -0.065 4.576 4.640 0.002 0.000 0.195 158 D C 0.339 176.575 176.300 -0.108 0.000 0.989 158 D CA 1.775 55.647 54.000 -0.213 0.000 0.827 158 D CB 0.039 40.407 40.800 -0.720 0.000 0.966 158 D HN 0.520 nan 8.370 nan 0.000 0.456 159 I N 1.851 122.362 120.570 -0.098 0.000 2.328 159 I HA 0.126 4.298 4.170 0.002 0.000 0.287 159 I C -0.097 176.074 176.117 0.090 0.000 1.012 159 I CA -0.342 60.978 61.300 0.034 0.000 1.195 159 I CB 1.266 39.270 38.000 0.006 0.000 1.350 159 I HN -0.278 nan 8.210 nan 0.000 0.464 160 M N 7.486 127.155 119.600 0.114 0.000 2.129 160 M HA 0.493 4.974 4.480 0.002 0.000 0.348 160 M C -0.532 175.872 176.300 0.174 0.000 1.116 160 M CA -0.379 54.996 55.300 0.125 0.000 1.022 160 M CB 1.496 34.170 32.600 0.123 0.000 1.599 160 M HN 0.389 nan 8.290 nan 0.000 0.449 161 I N 1.978 122.644 120.570 0.159 0.000 2.412 161 I HA 0.825 4.996 4.170 0.002 0.000 0.296 161 I C 0.512 176.699 176.117 0.117 0.000 0.987 161 I CA -0.272 61.135 61.300 0.178 0.000 1.180 161 I CB 2.134 40.237 38.000 0.172 0.000 1.340 161 I HN 0.780 nan 8.210 nan 0.000 0.455 162 G N 4.526 113.402 108.800 0.127 0.000 2.673 162 G HA2 0.629 4.590 3.960 0.002 0.000 0.292 162 G HA3 0.629 4.590 3.960 0.002 0.000 0.292 162 G C -1.674 173.182 174.900 -0.073 0.000 1.450 162 G CA -0.505 44.622 45.100 0.044 0.000 0.837 162 G HN 0.199 nan 8.290 nan 0.000 0.505 163 F N 0.492 120.446 119.950 0.008 0.000 2.425 163 F HA 0.818 5.346 4.527 0.002 0.000 0.331 163 F C 0.718 176.512 175.800 -0.010 0.000 1.085 163 F CA -0.047 57.959 58.000 0.011 0.000 1.028 163 F CB 2.428 41.388 39.000 -0.068 0.000 1.177 163 F HN 0.742 nan 8.300 nan 0.000 0.487 164 A N 2.961 125.858 122.820 0.127 0.000 2.589 164 A HA 0.803 5.125 4.320 0.002 0.000 0.296 164 A C -1.172 176.525 177.584 0.187 0.000 1.062 164 A CA -1.059 51.028 52.037 0.084 0.000 0.686 164 A CB 1.533 20.407 19.000 -0.210 0.000 1.282 164 A HN 0.775 nan 8.150 nan 0.000 0.404 165 R N 0.985 121.614 120.500 0.214 0.000 2.589 165 R HA 0.703 5.045 4.340 0.002 0.000 0.293 165 R C 0.880 177.371 176.300 0.319 0.000 0.963 165 R CA 0.044 56.289 56.100 0.242 0.000 0.905 165 R CB 1.578 31.979 30.300 0.169 0.000 1.144 165 R HN 2.056 nan 8.270 nan 0.000 0.459 166 G N 1.650 110.671 108.800 0.368 0.000 2.581 166 G HA2 -0.328 3.633 3.960 0.002 0.000 0.291 166 G HA3 -0.328 3.633 3.960 0.002 0.000 0.291 166 G C -0.216 174.908 174.900 0.372 0.000 1.277 166 G CA -0.075 45.217 45.100 0.320 0.000 0.959 166 G HN 0.875 nan 8.290 nan 0.000 0.554 167 A N 1.030 123.979 122.820 0.216 0.000 2.488 167 A HA 0.548 4.869 4.320 0.002 0.000 0.249 167 A C 0.789 178.478 177.584 0.175 0.000 1.083 167 A CA 1.114 53.218 52.037 0.112 0.000 0.768 167 A CB -0.174 18.851 19.000 0.041 0.000 1.017 167 A HN 1.883 nan 8.150 nan 0.000 0.496 168 H N 1.659 120.756 119.070 0.046 0.000 2.907 168 H HA 0.387 4.944 4.556 0.002 0.000 0.233 168 H C 0.810 176.140 175.328 0.003 0.000 1.285 168 H CA 0.201 56.268 56.048 0.031 0.000 0.981 168 H CB -0.499 29.284 29.762 0.035 0.000 2.255 168 H HN 1.494 nan 8.280 nan 0.000 0.601 169 G N 2.569 111.301 108.800 -0.113 0.000 2.383 169 G HA2 -0.396 3.565 3.960 0.002 0.000 0.229 169 G HA3 -0.396 3.565 3.960 0.002 0.000 0.229 169 G C 0.904 175.714 174.900 -0.150 0.000 1.089 169 G CA 0.526 45.569 45.100 -0.096 0.000 0.640 169 G HN 0.565 nan 8.290 nan 0.000 0.510 170 D N 0.919 121.193 120.400 -0.210 0.000 2.324 170 D HA 0.312 4.954 4.640 0.002 0.000 0.235 170 D C 1.234 177.405 176.300 -0.214 0.000 1.095 170 D CA 1.155 55.069 54.000 -0.144 0.000 0.871 170 D CB -0.585 40.235 40.800 0.033 0.000 0.906 170 D HN 1.049 nan 8.370 nan 0.000 0.522 171 S N -1.515 114.000 115.700 -0.308 0.000 3.490 171 S HA -0.253 4.218 4.470 0.002 0.000 0.301 171 S C -0.528 173.642 174.600 -0.716 0.000 1.233 171 S CA 0.535 58.464 58.200 -0.452 0.000 0.914 171 S CB -2.475 60.427 63.200 -0.497 0.000 1.047 171 S HN 0.519 nan 8.310 nan 0.000 0.602 172 Y N -0.203 119.974 120.300 -0.206 0.000 2.490 172 Y HA 0.377 4.928 4.550 0.003 0.000 0.346 172 Y C -2.729 173.093 175.900 -0.130 0.000 1.023 172 Y CA -2.269 55.731 58.100 -0.167 0.000 1.142 172 Y CB 0.629 38.890 38.460 -0.331 0.000 1.126 172 Y HN 0.024 nan 8.280 nan 0.000 0.647 173 P HA -0.033 nan 4.420 nan 0.000 0.266 173 P C -0.061 177.325 177.300 0.144 0.000 1.195 173 P CA 0.315 63.443 63.100 0.046 0.000 0.768 173 P CB 0.607 32.341 31.700 0.055 0.000 0.838 174 F N 2.008 122.174 119.950 0.360 0.000 2.390 174 F HA 0.138 4.666 4.527 0.002 0.000 0.307 174 F C 1.580 177.481 175.800 0.168 0.000 1.227 174 F CA 0.317 58.464 58.000 0.245 0.000 1.179 174 F CB 0.221 39.328 39.000 0.178 0.000 1.280 174 F HN 0.365 nan 8.300 nan 0.000 0.548 175 D N -0.900 119.739 120.400 0.397 0.000 2.623 175 D HA 0.383 5.025 4.640 0.002 0.000 0.252 175 D C 0.529 176.919 176.300 0.151 0.000 1.294 175 D CA 0.209 54.343 54.000 0.223 0.000 0.824 175 D CB -0.029 40.887 40.800 0.192 0.000 1.070 175 D HN 0.771 nan 8.370 nan 0.000 0.487 176 G N 0.924 109.808 108.800 0.141 0.000 2.760 176 G HA2 -0.172 3.789 3.960 0.002 0.000 0.246 176 G HA3 -0.172 3.789 3.960 0.002 0.000 0.246 176 G C -2.713 172.202 174.900 0.026 0.000 1.359 176 G CA -0.871 44.273 45.100 0.075 0.000 0.861 176 G HN 0.236 nan 8.290 nan 0.000 0.541 177 P HA 0.417 nan 4.420 nan 0.000 0.265 177 P C 1.001 178.269 177.300 -0.054 0.000 1.187 177 P CA 2.044 65.111 63.100 -0.056 0.000 0.766 177 P CB 0.504 32.172 31.700 -0.054 0.000 0.820 178 G N 2.186 110.927 108.800 -0.098 0.000 2.750 178 G HA2 -0.277 3.684 3.960 0.002 0.000 0.228 178 G HA3 -0.277 3.684 3.960 0.002 0.000 0.228 178 G C 0.180 175.060 174.900 -0.033 0.000 1.367 178 G CA 0.147 45.200 45.100 -0.078 0.000 0.871 178 G HN 0.745 nan 8.290 nan 0.000 0.560 179 N N -2.362 116.332 118.700 -0.011 0.000 1.222 179 N HA -0.231 4.510 4.740 0.002 0.000 0.134 179 N C 0.575 176.109 175.510 0.041 0.000 0.787 179 N CA 1.759 54.826 53.050 0.028 0.000 0.929 179 N CB -1.289 37.230 38.487 0.053 0.000 1.170 179 N HN 1.123 nan 8.380 nan 0.000 0.541 180 T N 1.740 116.354 114.554 0.101 0.000 2.817 180 T HA 0.178 4.529 4.350 0.002 0.000 0.295 180 T C 1.083 175.837 174.700 0.091 0.000 0.958 180 T CA -0.219 61.969 62.100 0.147 0.000 1.157 180 T CB 0.702 69.737 68.868 0.279 0.000 0.898 180 T HN 0.229 nan 8.240 nan 0.000 0.536 181 L N 2.870 124.117 121.223 0.039 0.000 2.249 181 L HA 0.466 4.807 4.340 0.002 0.000 0.207 181 L C 1.201 178.092 176.870 0.035 0.000 1.090 181 L CA 0.999 55.833 54.840 -0.011 0.000 0.802 181 L CB -0.854 41.182 42.059 -0.038 0.000 0.947 181 L HN 0.864 nan 8.230 nan 0.000 0.453 182 A N -2.339 120.514 122.820 0.054 0.000 2.483 182 A HA 0.622 4.944 4.320 0.002 0.000 0.294 182 A C -1.463 176.158 177.584 0.062 0.000 1.077 182 A CA -0.536 51.458 52.037 -0.072 0.000 0.633 182 A CB 0.843 19.681 19.000 -0.270 0.000 1.318 182 A HN 0.360 nan 8.150 nan 0.000 0.455 183 H N -1.628 117.448 119.070 0.010 0.000 3.042 183 H HA 0.847 5.404 4.556 0.002 0.000 0.346 183 H C -0.724 174.293 175.328 -0.518 0.000 1.294 183 H CA -0.543 55.362 56.048 -0.239 0.000 1.141 183 H CB 1.404 30.968 29.762 -0.329 0.000 1.872 183 H HN 1.768 nan 8.280 nan 0.000 0.541 184 A N 1.368 123.847 122.820 -0.568 0.000 2.593 184 A HA 0.706 5.027 4.320 0.002 0.000 0.290 184 A C -2.042 174.900 177.584 -1.070 0.000 1.126 184 A CA -0.799 50.861 52.037 -0.629 0.000 0.695 184 A CB 1.746 20.631 19.000 -0.192 0.000 1.290 184 A HN 0.415 nan 8.150 nan 0.000 0.414 185 F N 0.203 120.012 119.950 -0.235 0.000 2.546 185 F HA 0.685 5.214 4.527 0.002 0.000 0.320 185 F C 0.894 176.467 175.800 -0.378 0.000 1.076 185 F CA -0.252 57.545 58.000 -0.338 0.000 0.928 185 F CB 1.935 40.759 39.000 -0.294 0.000 1.189 185 F HN 0.823 nan 8.300 nan 0.000 0.465 186 A N 2.593 125.057 122.820 -0.593 0.000 2.547 186 A HA 0.344 4.666 4.320 0.002 0.000 0.233 186 A C -2.442 174.869 177.584 -0.454 0.000 1.067 186 A CA -0.963 50.573 52.037 -0.835 0.000 0.763 186 A CB -0.718 17.476 19.000 -1.343 0.000 1.007 186 A HN 0.484 nan 8.150 nan 0.000 0.506 187 P HA 0.359 nan 4.420 nan 0.000 0.266 187 P C 0.560 177.444 177.300 -0.693 0.000 1.193 187 P CA 1.420 63.934 63.100 -0.977 0.000 0.770 187 P CB 0.573 31.335 31.700 -1.563 0.000 0.836 188 G N 0.443 108.885 108.800 -0.597 0.000 2.327 188 G HA2 0.393 4.354 3.960 0.002 0.000 0.291 188 G HA3 0.393 4.354 3.960 0.002 0.000 0.291 188 G C -0.940 173.946 174.900 -0.022 0.000 1.290 188 G CA -0.273 44.676 45.100 -0.251 0.000 0.857 188 G HN 0.592 nan 8.290 nan 0.000 0.520 189 T N -1.794 112.756 114.554 -0.007 0.000 2.912 189 T HA 0.795 5.147 4.350 0.002 0.000 0.280 189 T C 1.436 176.140 174.700 0.006 0.000 0.989 189 T CA 0.846 62.973 62.100 0.044 0.000 0.995 189 T CB 1.191 70.073 68.868 0.024 0.000 1.077 189 T HN 2.724 nan 8.240 nan 0.000 0.531 190 G N 0.709 109.516 108.800 0.011 0.000 2.556 190 G HA2 -0.271 3.690 3.960 0.002 0.000 0.283 190 G HA3 -0.271 3.690 3.960 0.002 0.000 0.283 190 G C 0.602 175.480 174.900 -0.036 0.000 1.177 190 G CA 0.332 45.417 45.100 -0.024 0.000 0.978 190 G HN 1.224 nan 8.290 nan 0.000 0.554 191 L N 3.061 124.210 121.223 -0.123 0.000 2.265 191 L HA 0.315 4.656 4.340 0.002 0.000 0.215 191 L C 2.307 179.072 176.870 -0.176 0.000 1.117 191 L CA 2.183 56.876 54.840 -0.246 0.000 0.782 191 L CB -1.034 40.721 42.059 -0.507 0.000 0.914 191 L HN 1.316 nan 8.230 nan 0.000 0.441 192 G N -1.179 107.568 108.800 -0.088 0.000 2.321 192 G HA2 0.315 4.276 3.960 0.002 0.000 0.237 192 G HA3 0.315 4.276 3.960 0.002 0.000 0.237 192 G C 1.110 176.115 174.900 0.174 0.000 1.282 192 G CA 0.125 45.220 45.100 -0.008 0.000 0.886 192 G HN 0.872 nan 8.290 nan 0.000 0.528 193 G N 2.090 111.022 108.800 0.220 0.000 2.267 193 G HA2 -0.275 3.687 3.960 0.002 0.000 0.257 193 G HA3 -0.275 3.687 3.960 0.002 0.000 0.257 193 G C 0.311 175.376 174.900 0.275 0.000 0.998 193 G CA 0.521 45.876 45.100 0.425 0.000 0.620 193 G HN 0.816 nan 8.290 nan 0.000 0.529 194 D N 0.960 121.502 120.400 0.237 0.000 2.362 194 D HA 0.604 5.245 4.640 0.002 0.000 0.242 194 D C 0.503 176.855 176.300 0.087 0.000 1.132 194 D CA 1.046 55.151 54.000 0.176 0.000 0.907 194 D CB 1.324 42.219 40.800 0.158 0.000 1.195 194 D HN 0.929 nan 8.370 nan 0.000 0.429 195 A N 1.779 124.606 122.820 0.013 0.000 2.353 195 A HA 0.509 4.830 4.320 0.002 0.000 0.299 195 A C -1.141 176.372 177.584 -0.118 0.000 1.089 195 A CA -0.654 51.291 52.037 -0.154 0.000 0.736 195 A CB 0.630 19.584 19.000 -0.076 0.000 1.195 195 A HN 0.665 nan 8.150 nan 0.000 0.447 196 H N 0.791 119.707 119.070 -0.257 0.000 2.495 196 H HA 0.604 5.162 4.556 0.003 0.000 0.348 196 H C -1.532 173.435 175.328 -0.602 0.000 1.113 196 H CA -0.554 55.369 56.048 -0.207 0.000 1.195 196 H CB 1.950 31.784 29.762 0.120 0.000 1.521 196 H HN 0.575 nan 8.280 nan 0.000 0.509 197 F N 0.830 120.594 119.950 -0.310 0.000 2.495 197 F HA 0.105 4.633 4.527 0.002 0.000 0.327 197 F C 0.341 175.840 175.800 -0.502 0.000 1.103 197 F CA -0.980 56.705 58.000 -0.525 0.000 0.949 197 F CB 1.362 39.646 39.000 -1.193 0.000 1.142 197 F HN 0.517 nan 8.300 nan 0.000 0.457 198 D N 2.835 122.906 120.400 -0.548 0.000 2.346 198 D HA -0.029 4.613 4.640 0.002 0.000 0.260 198 D C 1.104 177.529 176.300 0.208 0.000 1.252 198 D CA 0.405 53.977 54.000 -0.713 0.000 0.895 198 D CB 0.745 41.006 40.800 -0.899 0.000 1.097 198 D HN 0.460 nan 8.370 nan 0.000 0.489 199 E N 2.526 122.873 120.200 0.245 0.000 2.333 199 E HA -0.148 4.203 4.350 0.002 0.000 0.198 199 E C 0.605 177.350 176.600 0.242 0.000 1.007 199 E CA 0.564 57.201 56.400 0.395 0.000 0.845 199 E CB 0.247 30.102 29.700 0.257 0.000 0.766 199 E HN 0.553 nan 8.360 nan 0.000 0.507 200 D N 0.799 121.266 120.400 0.112 0.000 2.371 200 D HA -0.066 4.575 4.640 0.002 0.000 0.221 200 D C 0.122 176.387 176.300 -0.057 0.000 0.986 200 D CA 0.476 54.497 54.000 0.036 0.000 0.899 200 D CB 0.243 41.060 40.800 0.029 0.000 0.902 200 D HN 0.148 nan 8.370 nan 0.000 0.530 201 E N 0.702 120.823 120.200 -0.131 0.000 2.318 201 E HA 0.129 4.480 4.350 0.002 0.000 0.265 201 E C 0.686 176.965 176.600 -0.534 0.000 1.069 201 E CA -0.372 55.743 56.400 -0.474 0.000 0.893 201 E CB 0.809 29.895 29.700 -1.023 0.000 1.076 201 E HN 0.221 nan 8.360 nan 0.000 0.414 202 R N 1.287 121.496 120.500 -0.485 0.000 2.419 202 R HA 0.269 4.610 4.340 0.002 0.000 0.305 202 R C -0.831 175.256 176.300 -0.355 0.000 1.242 202 R CA -0.399 55.529 56.100 -0.286 0.000 1.105 202 R CB -0.369 29.830 30.300 -0.169 0.000 1.116 202 R HN 0.298 nan 8.270 nan 0.000 0.523 203 W N 1.874 123.184 121.300 0.017 0.000 2.202 203 W HA 0.300 4.961 4.660 0.002 0.000 0.332 203 W C 0.778 177.320 176.519 0.039 0.000 1.263 203 W CA 0.079 57.457 57.345 0.056 0.000 1.223 203 W CB 1.501 30.994 29.460 0.056 0.000 1.128 203 W HN 0.420 nan 8.180 nan 0.000 0.573 204 T N 0.717 115.478 114.554 0.345 0.000 2.868 204 T HA 0.103 4.454 4.350 0.002 0.000 0.306 204 T C 0.268 175.135 174.700 0.279 0.000 1.224 204 T CA -0.634 61.602 62.100 0.227 0.000 1.012 204 T CB 1.168 70.121 68.868 0.142 0.000 1.221 204 T HN 0.528 nan 8.240 nan 0.000 0.499 205 D N 0.504 121.026 120.400 0.203 0.000 2.339 205 D HA 0.264 4.905 4.640 0.002 0.000 0.217 205 D C 1.402 177.815 176.300 0.187 0.000 1.050 205 D CA 0.961 55.086 54.000 0.208 0.000 0.856 205 D CB 0.020 40.909 40.800 0.148 0.000 0.922 205 D HN 1.044 nan 8.370 nan 0.000 0.518 206 G N 0.397 109.296 108.800 0.165 0.000 2.284 206 G HA2 -0.262 3.700 3.960 0.002 0.000 0.201 206 G HA3 -0.262 3.700 3.960 0.002 0.000 0.201 206 G C 0.821 175.780 174.900 0.098 0.000 0.998 206 G CA 0.254 45.438 45.100 0.141 0.000 0.651 206 G HN 0.572 nan 8.290 nan 0.000 0.489 207 S N 0.244 115.996 115.700 0.086 0.000 2.768 207 S HA 0.631 5.102 4.470 0.002 0.000 0.246 207 S C 0.417 175.047 174.600 0.050 0.000 1.006 207 S CA -0.025 58.212 58.200 0.061 0.000 1.075 207 S CB 0.463 63.695 63.200 0.054 0.000 0.786 207 S HN 0.757 nan 8.310 nan 0.000 0.468 208 L N 1.716 122.952 121.223 0.022 0.000 2.307 208 L HA 0.837 5.178 4.340 0.002 0.000 0.282 208 L C 0.445 177.315 176.870 -0.000 0.000 1.051 208 L CA 1.015 55.863 54.840 0.013 0.000 0.804 208 L CB 0.863 42.923 42.059 0.001 0.000 1.197 208 L HN 0.502 nan 8.230 nan 0.000 0.431 209 G N 4.375 113.171 108.800 -0.007 0.000 2.373 209 G HA2 0.175 4.136 3.960 0.002 0.000 0.250 209 G HA3 0.175 4.136 3.960 0.002 0.000 0.250 209 G C -1.739 173.115 174.900 -0.078 0.000 1.304 209 G CA -0.788 44.272 45.100 -0.067 0.000 0.948 209 G HN 0.392 nan 8.290 nan 0.000 0.474 210 I N 2.011 122.471 120.570 -0.184 0.000 2.378 210 I HA 0.321 4.493 4.170 0.002 0.000 0.291 210 I C -0.065 176.134 176.117 0.137 0.000 0.992 210 I CA -1.046 60.112 61.300 -0.236 0.000 1.154 210 I CB 1.237 38.789 38.000 -0.747 0.000 1.315 210 I HN 0.519 nan 8.210 nan 0.000 0.448 211 N N 5.024 123.917 118.700 0.321 0.000 2.427 211 N HA -0.064 4.677 4.740 0.002 0.000 0.269 211 N C 0.711 176.552 175.510 0.552 0.000 1.235 211 N CA 0.181 53.487 53.050 0.427 0.000 0.934 211 N CB 0.485 39.208 38.487 0.394 0.000 1.121 211 N HN 0.494 nan 8.380 nan 0.000 0.480 212 F N 4.793 125.004 119.950 0.434 0.000 2.171 212 F HA -0.167 4.362 4.527 0.002 0.000 0.300 212 F C 1.874 177.795 175.800 0.200 0.000 1.090 212 F CA 0.837 59.026 58.000 0.315 0.000 1.293 212 F CB -0.069 39.013 39.000 0.137 0.000 1.013 212 F HN 0.551 nan 8.300 nan 0.000 0.486 213 L N -0.415 120.917 121.223 0.181 0.000 2.017 213 L HA -0.214 4.128 4.340 0.002 0.000 0.208 213 L C 2.203 179.144 176.870 0.118 0.000 1.073 213 L CA 1.984 56.884 54.840 0.100 0.000 0.745 213 L CB -1.439 40.786 42.059 0.275 0.000 0.894 213 L HN 0.318 nan 8.230 nan 0.000 0.432 214 Y N 0.148 120.507 120.300 0.097 0.000 2.097 214 Y HA -0.263 4.288 4.550 0.002 0.000 0.282 214 Y C 2.432 178.346 175.900 0.023 0.000 1.152 214 Y CA 2.162 60.158 58.100 -0.173 0.000 1.136 214 Y CB -0.638 37.652 38.460 -0.283 0.000 0.975 214 Y HN 0.270 nan 8.280 nan 0.000 0.498 215 A N 0.408 123.396 122.820 0.281 0.000 1.883 215 A HA -0.186 4.135 4.320 0.002 0.000 0.217 215 A C 2.408 180.075 177.584 0.139 0.000 1.186 215 A CA 2.180 54.394 52.037 0.295 0.000 0.624 215 A CB -1.583 17.736 19.000 0.531 0.000 0.822 215 A HN 0.625 nan 8.150 nan 0.000 0.444 216 A N -1.140 121.556 122.820 -0.205 0.000 1.933 216 A HA -0.069 4.253 4.320 0.002 0.000 0.218 216 A C 2.290 179.867 177.584 -0.012 0.000 1.175 216 A CA 2.256 54.166 52.037 -0.212 0.000 0.628 216 A CB -1.247 17.311 19.000 -0.738 0.000 0.814 216 A HN 0.446 nan 8.150 nan 0.000 0.444 217 T N -1.385 113.161 114.554 -0.013 0.000 2.746 217 T HA -0.168 4.183 4.350 0.002 0.000 0.267 217 T C 1.833 176.696 174.700 0.271 0.000 1.039 217 T CA 1.867 64.053 62.100 0.143 0.000 1.142 217 T CB -0.429 68.469 68.868 0.049 0.000 0.866 217 T HN 0.798 nan 8.240 nan 0.000 0.444 218 H N 1.085 120.144 119.070 -0.019 0.000 2.293 218 H HA -0.060 4.498 4.556 0.002 0.000 0.300 218 H C 2.354 177.665 175.328 -0.028 0.000 1.082 218 H CA 1.628 57.673 56.048 -0.005 0.000 1.308 218 H CB 0.115 29.860 29.762 -0.028 0.000 1.375 218 H HN 0.108 nan 8.280 nan 0.000 0.495 219 E N 0.565 120.884 120.200 0.198 0.000 2.077 219 E HA -0.130 4.222 4.350 0.002 0.000 0.193 219 E C 2.524 179.130 176.600 0.010 0.000 0.989 219 E CA 0.899 57.368 56.400 0.114 0.000 0.800 219 E CB -0.332 29.352 29.700 -0.027 0.000 0.746 219 E HN 0.553 nan 8.360 nan 0.000 0.452 220 L N 0.166 121.390 121.223 0.002 0.000 2.275 220 L HA -0.046 4.296 4.340 0.002 0.000 0.215 220 L C 2.373 179.052 176.870 -0.319 0.000 1.119 220 L CA 0.913 55.692 54.840 -0.101 0.000 0.790 220 L CB -0.649 41.350 42.059 -0.099 0.000 0.919 220 L HN 0.167 nan 8.230 nan 0.000 0.443 221 G N -0.905 107.643 108.800 -0.420 0.000 2.421 221 G HA2 -0.265 3.697 3.960 0.002 0.000 0.216 221 G HA3 -0.265 3.697 3.960 0.002 0.000 0.216 221 G C 1.374 175.960 174.900 -0.523 0.000 1.171 221 G CA 0.497 45.006 45.100 -0.985 0.000 0.775 221 G HN 0.323 nan 8.290 nan 0.000 0.543 222 H N 0.968 119.896 119.070 -0.238 0.000 2.319 222 H HA -0.033 4.524 4.556 0.002 0.000 0.299 222 H C 3.059 178.401 175.328 0.023 0.000 1.092 222 H CA 1.486 57.518 56.048 -0.026 0.000 1.302 222 H CB -0.574 29.173 29.762 -0.026 0.000 1.373 222 H HN 0.275 nan 8.280 nan 0.000 0.497 223 S N 0.397 116.154 115.700 0.094 0.000 2.402 223 S HA -0.110 4.362 4.470 0.002 0.000 0.233 223 S C 2.007 176.788 174.600 0.301 0.000 1.030 223 S CA 0.723 59.021 58.200 0.164 0.000 1.003 223 S CB -0.112 63.162 63.200 0.123 0.000 0.813 223 S HN 0.110 nan 8.310 nan 0.000 0.477 224 L N -0.037 121.263 121.223 0.129 0.000 2.509 224 L HA 0.279 4.621 4.340 0.002 0.000 0.222 224 L C 1.797 178.774 176.870 0.177 0.000 1.123 224 L CA 1.075 56.057 54.840 0.237 0.000 0.856 224 L CB -0.646 41.386 42.059 -0.044 0.000 0.985 224 L HN 0.464 nan 8.230 nan 0.000 0.456 225 G N -2.593 106.282 108.800 0.126 0.000 2.205 225 G HA2 -0.173 3.788 3.960 0.002 0.000 0.180 225 G HA3 -0.173 3.788 3.960 0.002 0.000 0.180 225 G C 0.399 175.407 174.900 0.179 0.000 1.004 225 G CA -0.414 44.810 45.100 0.207 0.000 0.670 225 G HN 0.030 nan 8.290 nan 0.000 0.496 226 M N 1.667 121.244 119.600 -0.038 0.000 2.217 226 M HA 0.507 4.989 4.480 0.002 0.000 0.354 226 M C 1.203 177.228 176.300 -0.459 0.000 1.225 226 M CA 0.300 55.454 55.300 -0.244 0.000 1.137 226 M CB 0.513 32.890 32.600 -0.371 0.000 1.576 226 M HN 0.272 nan 8.290 nan 0.000 0.461 227 G N 1.894 110.368 108.800 -0.543 0.000 2.671 227 G HA2 0.428 4.390 3.960 0.002 0.000 0.275 227 G HA3 0.428 4.390 3.960 0.002 0.000 0.275 227 G C -0.772 173.963 174.900 -0.275 0.000 1.368 227 G CA -0.597 44.087 45.100 -0.692 0.000 1.044 227 G HN 0.759 nan 8.290 nan 0.000 0.543 228 H N -1.153 117.842 119.070 -0.124 0.000 2.505 228 H HA 0.457 5.014 4.556 0.002 0.000 0.351 228 H C 0.108 175.429 175.328 -0.012 0.000 1.151 228 H CA -0.133 55.889 56.048 -0.043 0.000 1.339 228 H CB 1.519 31.259 29.762 -0.038 0.000 1.483 228 H HN 0.396 nan 8.280 nan 0.000 0.558 229 S N 0.248 116.066 115.700 0.198 0.000 2.608 229 S HA 0.139 4.610 4.470 0.002 0.000 0.291 229 S C 0.716 175.448 174.600 0.221 0.000 1.146 229 S CA -0.758 57.560 58.200 0.198 0.000 1.043 229 S CB 1.183 64.538 63.200 0.258 0.000 1.037 229 S HN 0.656 nan 8.310 nan 0.000 0.520 230 S N 1.621 117.444 115.700 0.205 0.000 2.503 230 S HA 0.086 4.557 4.470 0.002 0.000 0.217 230 S C 0.186 174.976 174.600 0.317 0.000 0.999 230 S CA -0.137 58.214 58.200 0.251 0.000 0.914 230 S CB -0.126 63.146 63.200 0.120 0.000 0.782 230 S HN 0.807 nan 8.310 nan 0.000 0.520 231 D N 2.488 123.026 120.400 0.229 0.000 2.338 231 D HA 0.165 4.806 4.640 0.002 0.000 0.255 231 D C -1.915 174.320 176.300 -0.109 0.000 1.237 231 D CA -2.220 51.824 54.000 0.074 0.000 0.883 231 D CB 1.263 42.113 40.800 0.083 0.000 1.087 231 D HN -0.013 nan 8.370 nan 0.000 0.485 232 P HA -0.112 nan 4.420 nan 0.000 0.218 232 P C 0.378 177.388 177.300 -0.482 0.000 1.146 232 P CA 1.207 63.708 63.100 -0.998 0.000 0.813 232 P CB 0.201 31.530 31.700 -0.618 0.000 0.778 233 N N -1.053 117.524 118.700 -0.204 0.000 2.446 233 N HA 0.097 4.839 4.740 0.002 0.000 0.179 233 N C 0.605 176.136 175.510 0.035 0.000 1.054 233 N CA -0.152 52.858 53.050 -0.068 0.000 0.905 233 N CB -0.148 38.317 38.487 -0.037 0.000 0.973 233 N HN 0.081 nan 8.380 nan 0.000 0.448 234 A N 0.298 123.168 122.820 0.083 0.000 2.407 234 A HA 0.179 4.500 4.320 0.002 0.000 0.248 234 A C 1.444 179.165 177.584 0.229 0.000 1.082 234 A CA -0.382 51.750 52.037 0.158 0.000 0.785 234 A CB 0.497 19.614 19.000 0.195 0.000 1.020 234 A HN -0.006 nan 8.150 nan 0.000 0.489 235 V N 2.033 122.065 119.914 0.196 0.000 2.407 235 V HA -0.209 3.913 4.120 0.002 0.000 0.248 235 V C 1.972 178.247 176.094 0.302 0.000 1.055 235 V CA 1.641 64.052 62.300 0.185 0.000 1.049 235 V CB -0.597 31.222 31.823 -0.006 0.000 0.662 235 V HN 0.826 nan 8.190 nan 0.000 0.455 236 M N -1.019 118.726 119.600 0.241 0.000 2.722 236 M HA 0.093 4.574 4.480 0.002 0.000 0.238 236 M C 0.528 177.027 176.300 0.331 0.000 1.098 236 M CA -0.368 55.029 55.300 0.160 0.000 1.062 236 M CB -1.530 31.127 32.600 0.095 0.000 1.573 236 M HN 0.366 nan 8.290 nan 0.000 0.531 237 Y N 3.350 123.782 120.300 0.219 0.000 2.480 237 Y HA 0.066 4.617 4.550 0.002 0.000 0.338 237 Y C -1.216 174.710 175.900 0.045 0.000 1.220 237 Y CA -1.224 56.940 58.100 0.107 0.000 1.430 237 Y CB 0.522 39.029 38.460 0.078 0.000 1.311 237 Y HN 0.066 nan 8.280 nan 0.000 0.575 238 P HA -0.089 nan 4.420 nan 0.000 0.221 238 P C -0.077 177.048 177.300 -0.291 0.000 1.150 238 P CA 1.241 63.903 63.100 -0.731 0.000 0.800 238 P CB -0.045 31.137 31.700 -0.863 0.000 0.787 239 T N -3.461 111.023 114.554 -0.117 0.000 2.943 239 T HA 0.385 4.737 4.350 0.002 0.000 0.284 239 T C -0.720 174.075 174.700 0.160 0.000 1.015 239 T CA -0.847 61.290 62.100 0.061 0.000 1.042 239 T CB 1.231 70.163 68.868 0.107 0.000 1.055 239 T HN -0.103 nan 8.240 nan 0.000 0.500 240 Y N 0.562 120.851 120.300 -0.019 0.000 2.301 240 Y HA 0.473 5.025 4.550 0.003 0.000 0.325 240 Y C 1.243 177.062 175.900 -0.135 0.000 1.203 240 Y CA 0.651 58.698 58.100 -0.088 0.000 1.255 240 Y CB 0.593 39.003 38.460 -0.082 0.000 1.232 240 Y HN 1.241 nan 8.280 nan 0.000 0.501 241 G N 4.068 112.327 108.800 -0.902 0.000 2.132 241 G HA2 -0.316 3.645 3.960 0.002 0.000 0.234 241 G HA3 -0.316 3.645 3.960 0.002 0.000 0.234 241 G C 0.651 175.337 174.900 -0.357 0.000 0.989 241 G CA 0.348 45.053 45.100 -0.659 0.000 0.676 241 G HN 0.685 nan 8.290 nan 0.000 0.522 242 N N 0.415 118.938 118.700 -0.295 0.000 2.171 242 N HA 0.001 4.742 4.740 0.002 0.000 0.184 242 N C 2.009 177.400 175.510 -0.198 0.000 1.021 242 N CA 1.613 54.542 53.050 -0.202 0.000 0.854 242 N CB -0.107 38.258 38.487 -0.204 0.000 0.994 242 N HN 0.601 nan 8.380 nan 0.000 0.426 243 G N -0.027 108.636 108.800 -0.228 0.000 3.411 243 G HA2 0.060 4.022 3.960 0.002 0.000 0.186 243 G HA3 0.060 4.022 3.960 0.002 0.000 0.186 243 G C -0.824 173.963 174.900 -0.188 0.000 1.766 243 G CA 0.130 45.133 45.100 -0.162 0.000 0.971 243 G HN 0.128 nan 8.290 nan 0.000 0.590 244 D N -0.560 119.750 120.400 -0.150 0.000 2.473 244 D HA 0.407 5.048 4.640 0.002 0.000 0.253 244 D C -1.885 174.342 176.300 -0.122 0.000 1.233 244 D CA -1.897 52.029 54.000 -0.123 0.000 0.908 244 D CB 2.021 42.807 40.800 -0.024 0.000 1.170 244 D HN -0.117 nan 8.370 nan 0.000 0.558 245 P HA -0.131 nan 4.420 nan 0.000 0.217 245 P C 0.783 178.170 177.300 0.146 0.000 1.148 245 P CA 1.126 64.072 63.100 -0.257 0.000 0.828 245 P CB 0.446 31.984 31.700 -0.271 0.000 0.783 246 Q N -2.019 117.862 119.800 0.136 0.000 2.425 246 Q HA 0.081 4.422 4.340 0.002 0.000 0.204 246 Q C 0.180 176.298 176.000 0.197 0.000 0.933 246 Q CA 0.412 56.328 55.803 0.188 0.000 0.939 246 Q CB -0.213 28.590 28.738 0.108 0.000 1.044 246 Q HN 0.110 nan 8.270 nan 0.000 0.513 247 N N 0.313 119.145 118.700 0.219 0.000 2.607 247 N HA 0.282 5.024 4.740 0.002 0.000 0.271 247 N C -1.675 173.978 175.510 0.238 0.000 1.142 247 N CA -0.601 52.537 53.050 0.146 0.000 0.810 247 N CB 0.367 38.896 38.487 0.071 0.000 1.306 247 N HN 0.011 nan 8.380 nan 0.000 0.536 248 F N -0.406 119.563 119.950 0.032 0.000 2.745 248 F HA 0.976 5.504 4.527 0.003 0.000 0.316 248 F C -0.949 174.852 175.800 0.001 0.000 1.155 248 F CA -0.817 57.207 58.000 0.039 0.000 0.937 248 F CB 0.277 39.359 39.000 0.137 0.000 1.361 248 F HN 0.351 nan 8.300 nan 0.000 0.472 249 K N 0.678 121.029 120.400 -0.081 0.000 2.607 249 K HA 0.698 5.020 4.320 0.002 0.000 0.287 249 K C -1.981 174.588 176.600 -0.052 0.000 0.996 249 K CA -0.747 55.385 56.287 -0.258 0.000 0.876 249 K CB 0.859 33.245 32.500 -0.190 0.000 1.496 249 K HN 0.862 nan 8.250 nan 0.000 0.415 250 L N 2.446 123.558 121.223 -0.185 0.000 2.490 250 L HA 0.287 4.629 4.340 0.002 0.000 0.274 250 L C 1.465 178.285 176.870 -0.085 0.000 1.201 250 L CA 0.283 54.999 54.840 -0.206 0.000 0.869 250 L CB 0.641 42.456 42.059 -0.406 0.000 1.123 250 L HN 0.961 nan 8.230 nan 0.000 0.484 251 S N 2.520 118.206 115.700 -0.023 0.000 2.681 251 S HA 0.226 4.697 4.470 0.002 0.000 0.270 251 S C 0.810 175.417 174.600 0.012 0.000 1.209 251 S CA -0.658 57.549 58.200 0.012 0.000 0.988 251 S CB 0.795 64.024 63.200 0.049 0.000 1.006 251 S HN 0.549 nan 8.310 nan 0.000 0.558 252 Q N 0.558 120.374 119.800 0.026 0.000 2.181 252 Q HA -0.140 4.201 4.340 0.002 0.000 0.205 252 Q C 1.592 177.634 176.000 0.070 0.000 0.980 252 Q CA 1.939 57.764 55.803 0.036 0.000 0.862 252 Q CB -0.816 27.946 28.738 0.039 0.000 0.905 252 Q HN 0.952 nan 8.270 nan 0.000 0.429 253 D N 0.499 120.961 120.400 0.104 0.000 2.117 253 D HA -0.145 4.496 4.640 0.002 0.000 0.198 253 D C 1.193 177.598 176.300 0.176 0.000 0.982 253 D CA 1.218 55.332 54.000 0.189 0.000 0.828 253 D CB 0.164 41.080 40.800 0.193 0.000 0.967 253 D HN 0.127 nan 8.370 nan 0.000 0.464 254 D N -0.032 120.448 120.400 0.132 0.000 2.097 254 D HA -0.125 4.516 4.640 0.002 0.000 0.195 254 D C 2.337 178.720 176.300 0.138 0.000 0.989 254 D CA 0.738 54.839 54.000 0.168 0.000 0.827 254 D CB -0.187 40.648 40.800 0.060 0.000 0.966 254 D HN 0.386 nan 8.370 nan 0.000 0.456 255 I N 0.896 121.492 120.570 0.043 0.000 2.226 255 I HA -0.228 3.943 4.170 0.002 0.000 0.245 255 I C 2.480 178.588 176.117 -0.015 0.000 1.100 255 I CA 0.887 62.206 61.300 0.032 0.000 1.374 255 I CB -0.151 37.849 38.000 0.000 0.000 1.057 255 I HN -0.143 nan 8.210 nan 0.000 0.413 256 K N 1.179 121.544 120.400 -0.058 0.000 2.032 256 K HA -0.126 4.195 4.320 0.002 0.000 0.209 256 K C 2.091 178.375 176.600 -0.527 0.000 1.048 256 K CA 1.682 57.876 56.287 -0.155 0.000 0.927 256 K CB -0.993 31.517 32.500 0.017 0.000 0.712 256 K HN 0.429 nan 8.250 nan 0.000 0.441 257 G N 1.104 109.342 108.800 -0.936 0.000 2.433 257 G HA2 -0.251 3.710 3.960 0.002 0.000 0.216 257 G HA3 -0.251 3.710 3.960 0.002 0.000 0.216 257 G C 1.642 176.292 174.900 -0.416 0.000 1.186 257 G CA 0.765 45.106 45.100 -1.265 0.000 0.779 257 G HN 0.288 nan 8.290 nan 0.000 0.543 258 I N 0.671 121.183 120.570 -0.096 0.000 2.226 258 I HA -0.146 4.026 4.170 0.002 0.000 0.245 258 I C 2.836 179.010 176.117 0.096 0.000 1.100 258 I CA 1.467 62.822 61.300 0.091 0.000 1.374 258 I CB -0.237 37.967 38.000 0.340 0.000 1.057 258 I HN 0.252 nan 8.210 nan 0.000 0.413 259 Q N 0.056 119.874 119.800 0.030 0.000 2.230 259 Q HA -0.189 4.153 4.340 0.002 0.000 0.202 259 Q C 2.354 178.341 176.000 -0.021 0.000 0.963 259 Q CA 1.788 57.613 55.803 0.037 0.000 0.866 259 Q CB -0.277 28.474 28.738 0.021 0.000 0.931 259 Q HN 0.636 nan 8.270 nan 0.000 0.452 260 K N 0.622 120.956 120.400 -0.109 0.000 2.147 260 K HA -0.126 4.195 4.320 0.002 0.000 0.205 260 K C 1.719 178.257 176.600 -0.103 0.000 1.049 260 K CA 1.162 57.397 56.287 -0.086 0.000 0.936 260 K CB -0.614 31.836 32.500 -0.084 0.000 0.722 260 K HN 0.068 nan 8.250 nan 0.000 0.446 261 L N -1.141 119.985 121.223 -0.162 0.000 2.068 261 L HA 0.179 4.520 4.340 0.002 0.000 0.204 261 L C 1.525 178.108 176.870 -0.479 0.000 1.076 261 L CA 1.596 56.227 54.840 -0.348 0.000 0.753 261 L CB -0.055 41.742 42.059 -0.436 0.000 0.910 261 L HN 0.518 nan 8.230 nan 0.000 0.439 262 Y N -0.779 119.513 120.300 -0.013 0.000 2.531 262 Y HA 0.558 5.109 4.550 0.002 0.000 0.249 262 Y C 1.196 177.093 175.900 -0.006 0.000 1.168 262 Y CA -0.070 58.027 58.100 -0.004 0.000 1.226 262 Y CB -0.128 38.336 38.460 0.005 0.000 1.177 262 Y HN 0.145 nan 8.280 nan 0.000 0.527 263 G N 0.854 109.714 108.800 0.101 0.000 2.829 263 G HA2 -0.201 3.761 3.960 0.002 0.000 0.628 263 G HA3 -0.201 3.761 3.960 0.002 0.000 0.628 263 G C -0.493 174.454 174.900 0.078 0.000 1.412 263 G CA -0.746 44.396 45.100 0.070 0.000 0.864 263 G HN 0.057 nan 8.290 nan 0.000 0.544 264 K N 0.000 120.431 120.400 0.052 0.000 2.780 264 K HA 0.000 4.321 4.320 0.002 0.000 0.191 264 K CA 0.000 56.315 56.287 0.046 0.000 0.838 264 K CB 0.000 32.520 32.500 0.034 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543