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_B 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 0.000 175.896 175.900 -0.006 0.000 1.272 100 Y CA 0.000 58.119 58.100 0.032 0.000 1.940 100 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 101 S N 1.385 117.180 115.700 0.158 0.000 2.556 101 S HA 0.841 5.310 4.470 -0.001 0.000 0.271 101 S C -2.123 172.481 174.600 0.008 0.000 1.135 101 S CA -0.719 57.489 58.200 0.012 0.000 0.858 101 S CB 2.260 65.415 63.200 -0.075 0.000 1.114 101 S HN 0.773 nan 8.310 nan 0.000 0.468 102 L N 0.731 121.932 121.223 -0.037 0.000 2.299 102 L HA 0.704 5.043 4.340 -0.001 0.000 0.268 102 L C -0.407 176.339 176.870 -0.207 0.000 1.012 102 L CA -0.951 53.827 54.840 -0.103 0.000 0.816 102 L CB 0.345 42.410 42.059 0.010 0.000 1.355 102 L HN 0.826 nan 8.230 nan 0.000 0.457 103 F N 0.770 120.679 119.950 -0.067 0.000 2.380 103 F HA 0.355 4.881 4.527 -0.001 0.000 0.325 103 F C -1.574 174.182 175.800 -0.074 0.000 1.136 103 F CA -1.496 56.453 58.000 -0.085 0.000 1.171 103 F CB -0.219 38.713 39.000 -0.114 0.000 1.230 103 F HN 0.290 nan 8.300 nan 0.000 0.554 104 P HA 0.094 nan 4.420 nan 0.000 0.264 104 P C 0.314 177.636 177.300 0.038 0.000 1.183 104 P CA 1.611 64.746 63.100 0.059 0.000 0.763 104 P CB -0.091 31.635 31.700 0.043 0.000 0.807 105 N N 1.285 119.990 118.700 0.007 0.000 2.909 105 N HA -0.264 4.476 4.740 -0.001 0.000 0.242 105 N C 0.576 176.068 175.510 -0.029 0.000 0.975 105 N CA 1.025 54.065 53.050 -0.017 0.000 0.921 105 N CB -2.593 35.875 38.487 -0.031 0.000 1.112 105 N HN 0.489 nan 8.380 nan 0.000 0.581 106 S N -0.804 114.891 115.700 -0.009 0.000 3.550 106 S HA -0.114 4.356 4.470 -0.001 0.000 0.372 106 S C -1.666 172.879 174.600 -0.093 0.000 0.966 106 S CA 0.661 58.840 58.200 -0.036 0.000 1.229 106 S CB -1.288 61.877 63.200 -0.058 0.000 0.917 106 S HN 1.174 nan 8.310 nan 0.000 0.496 107 P HA 0.276 nan 4.420 nan 0.000 0.267 107 P C -0.084 177.061 177.300 -0.258 0.000 1.200 107 P CA 0.233 63.214 63.100 -0.200 0.000 0.772 107 P CB 0.552 32.097 31.700 -0.258 0.000 0.855 108 K N 0.735 120.944 120.400 -0.319 0.000 2.575 108 K HA 0.394 4.713 4.320 -0.001 0.000 0.279 108 K C -1.393 175.047 176.600 -0.267 0.000 0.969 108 K CA -1.064 55.032 56.287 -0.319 0.000 0.868 108 K CB 0.654 32.893 32.500 -0.435 0.000 1.457 108 K HN 0.195 nan 8.250 nan 0.000 0.426 109 W N 1.945 123.411 121.300 0.276 0.000 2.253 109 W HA 0.130 4.789 4.660 -0.001 0.000 0.322 109 W C 0.666 177.292 176.519 0.179 0.000 1.342 109 W CA 0.006 57.462 57.345 0.186 0.000 1.218 109 W CB 1.163 30.710 29.460 0.145 0.000 1.205 109 W HN 0.622 nan 8.180 nan 0.000 0.551 110 T N 0.518 115.245 114.554 0.288 0.000 3.315 110 T HA 0.614 4.964 4.350 -0.001 0.000 0.275 110 T C -0.109 174.694 174.700 0.170 0.000 1.598 110 T CA -0.519 61.688 62.100 0.179 0.000 1.368 110 T CB -0.364 68.558 68.868 0.089 0.000 1.079 110 T HN 0.306 nan 8.240 nan 0.000 0.703 111 S N -0.627 115.181 115.700 0.180 0.000 2.655 111 S HA 0.556 5.025 4.470 -0.001 0.000 0.263 111 S C 1.108 175.733 174.600 0.041 0.000 1.091 111 S CA -0.576 57.681 58.200 0.095 0.000 0.865 111 S CB 0.358 63.611 63.200 0.088 0.000 1.146 111 S HN 0.419 nan 8.310 nan 0.000 0.482 112 K N -0.185 120.226 120.400 0.019 0.000 2.155 112 K HA 0.505 4.824 4.320 -0.001 0.000 0.203 112 K C 0.641 177.190 176.600 -0.086 0.000 1.052 112 K CA 1.717 57.993 56.287 -0.018 0.000 0.948 112 K CB -0.248 32.312 32.500 0.099 0.000 0.728 112 K HN 0.495 nan 8.250 nan 0.000 0.448 113 V N 1.004 120.891 119.914 -0.045 0.000 2.555 113 V HA 0.527 4.647 4.120 -0.001 0.000 0.302 113 V C -0.990 175.018 176.094 -0.143 0.000 1.038 113 V CA -0.939 61.304 62.300 -0.094 0.000 0.887 113 V CB 1.969 33.786 31.823 -0.010 0.000 0.991 113 V HN 0.177 nan 8.190 nan 0.000 0.434 114 V N 3.625 123.415 119.914 -0.207 0.000 2.487 114 V HA 0.507 4.626 4.120 -0.001 0.000 0.298 114 V C 0.258 176.331 176.094 -0.035 0.000 1.028 114 V CA -0.556 61.601 62.300 -0.238 0.000 0.860 114 V CB 2.242 33.821 31.823 -0.406 0.000 0.991 114 V HN 1.024 nan 8.190 nan 0.000 0.427 115 T N 2.008 116.503 114.554 -0.099 0.000 2.902 115 T HA 0.776 5.125 4.350 -0.001 0.000 0.280 115 T C -0.703 174.027 174.700 0.049 0.000 0.992 115 T CA -0.458 61.629 62.100 -0.023 0.000 1.015 115 T CB 1.487 70.288 68.868 -0.111 0.000 1.044 115 T HN 0.867 nan 8.240 nan 0.000 0.520 116 Y N -1.224 119.034 120.300 -0.070 0.000 2.571 116 Y HA 0.786 5.335 4.550 -0.001 0.000 0.341 116 Y C -0.863 175.013 175.900 -0.041 0.000 1.076 116 Y CA -1.587 56.471 58.100 -0.069 0.000 1.029 116 Y CB 1.647 40.064 38.460 -0.070 0.000 1.308 116 Y HN 0.986 nan 8.280 nan 0.000 0.461 117 R N 3.414 123.923 120.500 0.015 0.000 2.564 117 R HA 0.653 4.992 4.340 -0.001 0.000 0.284 117 R C -2.130 174.204 176.300 0.057 0.000 1.031 117 R CA -0.697 55.373 56.100 -0.050 0.000 0.904 117 R CB 1.453 31.712 30.300 -0.068 0.000 1.199 117 R HN 0.917 nan 8.270 nan 0.000 0.443 118 I N 5.755 126.348 120.570 0.039 0.000 2.281 118 I HA 0.101 4.270 4.170 -0.001 0.000 0.293 118 I C 0.956 177.018 176.117 -0.093 0.000 1.085 118 I CA -0.345 60.926 61.300 -0.049 0.000 1.257 118 I CB 1.572 39.480 38.000 -0.153 0.000 1.430 118 I HN 0.561 nan 8.210 nan 0.000 0.489 119 V N 3.973 123.863 119.914 -0.040 0.000 2.548 119 V HA -0.086 4.033 4.120 -0.001 0.000 0.249 119 V C 0.969 177.056 176.094 -0.011 0.000 1.055 119 V CA 1.241 63.545 62.300 0.006 0.000 1.065 119 V CB -0.468 31.381 31.823 0.042 0.000 0.681 119 V HN 0.863 nan 8.190 nan 0.000 0.462 120 S N -2.237 113.407 115.700 -0.094 0.000 2.579 120 S HA 0.735 5.205 4.470 -0.001 0.000 0.272 120 S C -1.398 173.064 174.600 -0.230 0.000 1.141 120 S CA -0.754 57.423 58.200 -0.038 0.000 0.843 120 S CB 1.843 65.094 63.200 0.085 0.000 1.122 120 S HN 0.093 nan 8.310 nan 0.000 0.468 121 Y N 0.294 120.525 120.300 -0.116 0.000 2.587 121 Y HA 0.714 5.263 4.550 -0.001 0.000 0.337 121 Y C 1.030 176.532 175.900 -0.663 0.000 1.065 121 Y CA -0.644 57.180 58.100 -0.461 0.000 1.126 121 Y CB 1.846 39.780 38.460 -0.877 0.000 1.279 121 Y HN 0.841 nan 8.280 nan 0.000 0.489 122 T N -0.351 113.563 114.554 -1.066 0.000 2.918 122 T HA 0.476 4.825 4.350 -0.001 0.000 0.283 122 T C 1.040 175.553 174.700 -0.311 0.000 1.001 122 T CA -0.052 61.523 62.100 -0.875 0.000 1.041 122 T CB 1.102 69.201 68.868 -1.282 0.000 1.028 122 T HN 0.865 nan 8.240 nan 0.000 0.511 123 R N 1.731 122.147 120.500 -0.140 0.000 2.240 123 R HA 0.074 4.414 4.340 -0.001 0.000 0.203 123 R C 1.570 177.843 176.300 -0.046 0.000 1.011 123 R CA 1.517 57.589 56.100 -0.046 0.000 1.007 123 R CB -1.111 29.183 30.300 -0.009 0.000 0.911 123 R HN 0.847 nan 8.270 nan 0.000 0.468 124 D N 0.011 120.380 120.400 -0.052 0.000 2.264 124 D HA 0.053 4.692 4.640 -0.001 0.000 0.208 124 D C 0.339 176.625 176.300 -0.023 0.000 0.966 124 D CA 0.750 54.745 54.000 -0.008 0.000 0.864 124 D CB 0.190 41.030 40.800 0.067 0.000 0.933 124 D HN 0.401 nan 8.370 nan 0.000 0.499 125 L N 0.175 121.353 121.223 -0.076 0.000 2.354 125 L HA 0.384 4.723 4.340 -0.001 0.000 0.264 125 L C -2.410 174.441 176.870 -0.032 0.000 1.008 125 L CA -2.259 52.548 54.840 -0.056 0.000 0.819 125 L CB 2.206 44.201 42.059 -0.106 0.000 1.339 125 L HN -0.359 nan 8.230 nan 0.000 0.420 126 P HA 0.018 nan 4.420 nan 0.000 0.266 126 P C 0.227 177.548 177.300 0.035 0.000 1.193 126 P CA 0.074 63.158 63.100 -0.026 0.000 0.770 126 P CB 0.382 32.062 31.700 -0.034 0.000 0.836 127 H N 1.044 119.975 119.070 -0.231 0.000 2.387 127 H HA -0.151 4.404 4.556 -0.001 0.000 0.299 127 H C 1.708 176.956 175.328 -0.133 0.000 1.090 127 H CA 0.562 56.388 56.048 -0.370 0.000 1.332 127 H CB -0.029 29.282 29.762 -0.751 0.000 1.386 127 H HN 0.317 nan 8.280 nan 0.000 0.516 128 I N 1.007 121.602 120.570 0.041 0.000 2.361 128 I HA -0.213 3.957 4.170 -0.001 0.000 0.251 128 I C 1.975 178.138 176.117 0.077 0.000 1.133 128 I CA 1.434 62.769 61.300 0.057 0.000 1.413 128 I CB -0.394 37.620 38.000 0.025 0.000 1.073 128 I HN 0.110 nan 8.210 nan 0.000 0.424 129 T N -0.417 114.171 114.554 0.057 0.000 2.777 129 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 129 T C 2.064 176.816 174.700 0.085 0.000 1.040 129 T CA 1.653 63.793 62.100 0.066 0.000 1.141 129 T CB -0.424 68.469 68.868 0.041 0.000 0.868 129 T HN 0.189 nan 8.240 nan 0.000 0.444 130 V N 2.101 122.044 119.914 0.048 0.000 2.343 130 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 130 V C 2.359 178.565 176.094 0.187 0.000 1.051 130 V CA 1.776 64.085 62.300 0.015 0.000 1.036 130 V CB -0.583 31.207 31.823 -0.055 0.000 0.654 130 V HN 0.417 nan 8.190 nan 0.000 0.451 131 D N -0.099 120.438 120.400 0.227 0.000 2.104 131 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 131 D C 2.397 178.808 176.300 0.186 0.000 0.994 131 D CA 1.312 55.451 54.000 0.232 0.000 0.830 131 D CB -0.317 40.614 40.800 0.218 0.000 0.959 131 D HN 0.385 nan 8.370 nan 0.000 0.452 132 R N -0.161 120.429 120.500 0.149 0.000 2.091 132 R HA -0.110 4.230 4.340 -0.001 0.000 0.238 132 R C 2.190 178.564 176.300 0.124 0.000 1.136 132 R CA 0.660 56.833 56.100 0.121 0.000 0.959 132 R CB -0.355 30.004 30.300 0.098 0.000 0.856 132 R HN 0.150 nan 8.270 nan 0.000 0.437 133 L N 0.139 121.463 121.223 0.168 0.000 2.056 133 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 133 L C 2.317 179.264 176.870 0.129 0.000 1.078 133 L CA 1.292 56.245 54.840 0.190 0.000 0.749 133 L CB -0.620 41.652 42.059 0.355 0.000 0.901 133 L HN -0.039 nan 8.230 nan 0.000 0.433 134 V N -1.438 118.574 119.914 0.163 0.000 2.295 134 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 134 V C 2.725 178.757 176.094 -0.103 0.000 1.049 134 V CA 1.838 64.147 62.300 0.015 0.000 1.024 134 V CB -0.593 31.266 31.823 0.060 0.000 0.648 134 V HN 0.536 nan 8.190 nan 0.000 0.447 135 S N -0.804 114.888 115.700 -0.014 0.000 2.359 135 S HA -0.290 4.179 4.470 -0.001 0.000 0.224 135 S C 2.158 176.737 174.600 -0.035 0.000 1.035 135 S CA 2.073 60.261 58.200 -0.021 0.000 1.018 135 S CB -0.288 62.967 63.200 0.093 0.000 0.876 135 S HN 0.550 nan 8.310 nan 0.000 0.448 136 K N 0.381 120.782 120.400 0.001 0.000 2.044 136 K HA -0.130 4.189 4.320 -0.001 0.000 0.210 136 K C 2.350 178.921 176.600 -0.047 0.000 1.049 136 K CA 1.352 57.632 56.287 -0.011 0.000 0.927 136 K CB -0.527 31.982 32.500 0.015 0.000 0.713 136 K HN 0.456 nan 8.250 nan 0.000 0.443 137 A N 1.219 124.006 122.820 -0.054 0.000 1.858 137 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 137 A C 2.149 179.706 177.584 -0.045 0.000 1.190 137 A CA 1.326 53.332 52.037 -0.052 0.000 0.617 137 A CB -0.688 18.271 19.000 -0.069 0.000 0.827 137 A HN 0.252 nan 8.150 nan 0.000 0.443 138 L N -0.134 120.976 121.223 -0.188 0.000 2.012 138 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 138 L C 2.140 178.926 176.870 -0.140 0.000 1.073 138 L CA 1.340 55.947 54.840 -0.389 0.000 0.748 138 L CB -0.558 40.975 42.059 -0.877 0.000 0.891 138 L HN 0.432 nan 8.230 nan 0.000 0.431 139 N N -0.526 118.147 118.700 -0.045 0.000 2.453 139 N HA -0.124 4.616 4.740 -0.001 0.000 0.183 139 N C 1.807 177.337 175.510 0.033 0.000 1.041 139 N CA 1.002 54.097 53.050 0.075 0.000 0.900 139 N CB -0.018 38.507 38.487 0.063 0.000 0.961 139 N HN 0.420 nan 8.380 nan 0.000 0.443 140 M N -1.050 118.515 119.600 -0.058 0.000 2.086 140 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 140 M C 1.644 177.842 176.300 -0.171 0.000 1.067 140 M CA 1.632 56.816 55.300 -0.194 0.000 1.116 140 M CB -0.409 31.960 32.600 -0.384 0.000 1.348 140 M HN 0.188 nan 8.290 nan 0.000 0.407 141 W N -0.120 121.166 121.300 -0.023 0.000 2.443 141 W HA 0.047 4.706 4.660 -0.001 0.000 0.296 141 W C 2.552 179.110 176.519 0.065 0.000 1.202 141 W CA 0.901 58.253 57.345 0.012 0.000 1.312 141 W CB -1.137 28.325 29.460 0.004 0.000 1.120 141 W HN 0.266 nan 8.180 nan 0.000 0.536 142 G N 1.201 110.238 108.800 0.394 0.000 2.513 142 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.219 142 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.219 142 G C 1.648 176.640 174.900 0.153 0.000 1.160 142 G CA 2.587 47.897 45.100 0.351 0.000 0.767 142 G HN 0.315 nan 8.290 nan 0.000 0.571 143 K N 0.504 120.971 120.400 0.112 0.000 2.218 143 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 143 K C 2.094 178.723 176.600 0.049 0.000 1.046 143 K CA 2.007 58.329 56.287 0.058 0.000 0.933 143 K CB -0.408 32.103 32.500 0.018 0.000 0.728 143 K HN 0.436 nan 8.250 nan 0.000 0.454 144 E N -0.573 119.668 120.200 0.068 0.000 2.442 144 E HA 0.181 4.531 4.350 -0.001 0.000 0.195 144 E C 0.908 177.549 176.600 0.069 0.000 1.030 144 E CA 0.430 56.869 56.400 0.065 0.000 0.869 144 E CB -0.209 29.542 29.700 0.085 0.000 0.857 144 E HN 0.881 nan 8.360 nan 0.000 0.505 145 I N -3.343 117.259 120.570 0.054 0.000 3.145 145 I HA 0.405 4.575 4.170 -0.001 0.000 0.313 145 I C -2.027 174.046 176.117 -0.074 0.000 1.122 145 I CA -2.464 58.846 61.300 0.016 0.000 0.987 145 I CB 2.350 40.358 38.000 0.013 0.000 1.236 145 I HN -0.391 nan 8.210 nan 0.000 0.453 146 P HA 0.113 nan 4.420 nan 0.000 0.242 146 P C 0.356 177.336 177.300 -0.533 0.000 1.197 146 P CA 0.436 63.432 63.100 -0.172 0.000 0.765 146 P CB 0.250 31.920 31.700 -0.049 0.000 0.936 147 L N 0.398 121.254 121.223 -0.612 0.000 2.476 147 L HA 0.170 4.509 4.340 -0.001 0.000 0.255 147 L C 1.015 177.071 176.870 -1.357 0.000 1.218 147 L CA 0.100 54.381 54.840 -0.931 0.000 0.819 147 L CB -0.094 41.423 42.059 -0.903 0.000 1.119 147 L HN 0.120 nan 8.230 nan 0.000 0.485 148 H N 0.331 118.980 119.070 -0.702 0.000 2.851 148 H HA 0.465 5.021 4.556 -0.001 0.000 0.372 148 H C -1.260 173.608 175.328 -0.768 0.000 1.158 148 H CA -0.579 55.120 56.048 -0.581 0.000 1.159 148 H CB 1.736 31.352 29.762 -0.244 0.000 1.757 148 H HN 0.215 nan 8.280 nan 0.000 0.546 149 F N 1.141 121.150 119.950 0.099 0.000 2.522 149 F HA 0.603 5.130 4.527 -0.001 0.000 0.324 149 F C 0.398 176.300 175.800 0.169 0.000 1.077 149 F CA -0.845 57.219 58.000 0.106 0.000 0.944 149 F CB 1.450 40.501 39.000 0.085 0.000 1.175 149 F HN 0.125 nan 8.300 nan 0.000 0.468 150 R N 1.433 122.133 120.500 0.333 0.000 2.533 150 R HA 0.268 4.608 4.340 -0.001 0.000 0.288 150 R C -1.027 175.180 176.300 -0.156 0.000 1.039 150 R CA -0.990 55.177 56.100 0.111 0.000 0.909 150 R CB 2.311 32.627 30.300 0.025 0.000 1.195 150 R HN 0.671 nan 8.270 nan 0.000 0.438 151 K N 2.401 122.566 120.400 -0.390 0.000 2.234 151 K HA 0.378 4.698 4.320 -0.001 0.000 0.282 151 K C -0.070 176.300 176.600 -0.384 0.000 1.039 151 K CA -0.468 55.315 56.287 -0.841 0.000 0.928 151 K CB 0.881 32.994 32.500 -0.645 0.000 1.039 151 K HN 0.438 nan 8.250 nan 0.000 0.470 152 V N 1.522 121.228 119.914 -0.346 0.000 2.919 152 V HA 0.447 4.566 4.120 -0.001 0.000 0.316 152 V C 0.333 176.362 176.094 -0.109 0.000 1.077 152 V CA -0.681 61.508 62.300 -0.185 0.000 0.977 152 V CB 1.466 33.140 31.823 -0.249 0.000 1.039 152 V HN 0.655 nan 8.190 nan 0.000 0.441 153 V N -1.131 118.807 119.914 0.040 0.000 3.427 153 V HA 0.471 4.591 4.120 -0.001 0.000 0.305 153 V C 0.012 176.248 176.094 0.237 0.000 1.412 153 V CA 0.114 62.489 62.300 0.126 0.000 1.086 153 V CB -0.531 31.388 31.823 0.160 0.000 0.964 153 V HN 1.135 nan 8.190 nan 0.000 0.439 154 W N -1.175 120.123 121.300 -0.003 0.000 3.066 154 W HA 0.705 5.365 4.660 -0.000 0.000 0.330 154 W C 0.211 176.732 176.519 0.004 0.000 1.253 154 W CA -0.684 56.666 57.345 0.008 0.000 1.187 154 W CB 0.534 29.999 29.460 0.009 0.000 1.434 154 W HN 0.727 nan 8.180 nan 0.000 0.572 155 G N 1.226 109.942 108.800 -0.140 0.000 2.697 155 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.240 155 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.240 155 G C -0.427 174.301 174.900 -0.288 0.000 1.346 155 G CA 0.072 44.927 45.100 -0.409 0.000 0.887 155 G HN 0.866 nan 8.290 nan 0.000 0.569 156 T N 0.775 115.161 114.554 -0.281 0.000 2.910 156 T HA 0.685 5.035 4.350 -0.001 0.000 0.293 156 T C 0.656 175.240 174.700 -0.193 0.000 1.015 156 T CA 0.950 62.948 62.100 -0.170 0.000 1.094 156 T CB 1.353 70.150 68.868 -0.117 0.000 0.968 156 T HN 1.921 nan 8.240 nan 0.000 0.521 157 A N 1.463 124.209 122.820 -0.122 0.000 2.556 157 A HA 0.586 4.906 4.320 -0.001 0.000 0.294 157 A C 0.629 178.164 177.584 -0.082 0.000 1.091 157 A CA -0.748 51.216 52.037 -0.121 0.000 0.704 157 A CB 1.078 20.012 19.000 -0.110 0.000 1.300 157 A HN 0.716 nan 8.150 nan 0.000 0.406 158 D N 0.213 120.527 120.400 -0.142 0.000 2.117 158 D HA -0.059 4.581 4.640 -0.001 0.000 0.197 158 D C 0.333 176.568 176.300 -0.107 0.000 0.987 158 D CA 1.760 55.633 54.000 -0.211 0.000 0.829 158 D CB 0.050 40.419 40.800 -0.719 0.000 0.961 158 D HN 0.517 nan 8.370 nan 0.000 0.460 159 I N 1.861 122.372 120.570 -0.098 0.000 2.328 159 I HA 0.128 4.298 4.170 -0.001 0.000 0.287 159 I C -0.108 176.063 176.117 0.090 0.000 1.012 159 I CA -0.339 60.982 61.300 0.035 0.000 1.195 159 I CB 1.257 39.261 38.000 0.006 0.000 1.350 159 I HN -0.283 nan 8.210 nan 0.000 0.464 160 M N 7.482 127.150 119.600 0.114 0.000 2.129 160 M HA 0.496 4.976 4.480 -0.001 0.000 0.348 160 M C -0.538 175.864 176.300 0.171 0.000 1.116 160 M CA -0.381 54.993 55.300 0.124 0.000 1.022 160 M CB 1.536 34.209 32.600 0.122 0.000 1.599 160 M HN 0.389 nan 8.290 nan 0.000 0.449 161 I N 1.992 122.656 120.570 0.157 0.000 2.404 161 I HA 0.823 4.993 4.170 -0.001 0.000 0.293 161 I C 0.498 176.684 176.117 0.116 0.000 0.992 161 I CA -0.277 61.128 61.300 0.175 0.000 1.149 161 I CB 2.137 40.240 38.000 0.172 0.000 1.315 161 I HN 0.781 nan 8.210 nan 0.000 0.446 162 G N 4.557 113.433 108.800 0.127 0.000 2.673 162 G HA2 0.628 4.588 3.960 -0.001 0.000 0.292 162 G HA3 0.628 4.588 3.960 -0.001 0.000 0.292 162 G C -1.674 173.189 174.900 -0.062 0.000 1.450 162 G CA -0.509 44.622 45.100 0.051 0.000 0.837 162 G HN 0.200 nan 8.290 nan 0.000 0.505 163 F N 0.496 120.452 119.950 0.009 0.000 2.425 163 F HA 0.814 5.341 4.527 -0.001 0.000 0.331 163 F C 0.719 176.516 175.800 -0.006 0.000 1.085 163 F CA -0.049 57.959 58.000 0.013 0.000 1.028 163 F CB 2.423 41.385 39.000 -0.064 0.000 1.177 163 F HN 0.739 nan 8.300 nan 0.000 0.487 164 A N 3.011 125.915 122.820 0.140 0.000 2.589 164 A HA 0.802 5.121 4.320 -0.001 0.000 0.296 164 A C -1.157 176.544 177.584 0.195 0.000 1.062 164 A CA -1.059 51.034 52.037 0.092 0.000 0.686 164 A CB 1.532 20.414 19.000 -0.196 0.000 1.282 164 A HN 0.775 nan 8.150 nan 0.000 0.404 165 R N 0.992 121.623 120.500 0.218 0.000 2.532 165 R HA 0.700 5.039 4.340 -0.001 0.000 0.295 165 R C 0.887 177.380 176.300 0.322 0.000 0.968 165 R CA 0.051 56.298 56.100 0.244 0.000 0.916 165 R CB 1.570 31.972 30.300 0.170 0.000 1.124 165 R HN 2.038 nan 8.270 nan 0.000 0.463 166 G N 1.646 110.669 108.800 0.370 0.000 2.581 166 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.291 166 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.291 166 G C -0.214 174.910 174.900 0.374 0.000 1.277 166 G CA -0.069 45.225 45.100 0.322 0.000 0.959 166 G HN 0.874 nan 8.290 nan 0.000 0.554 167 A N 1.008 123.957 122.820 0.216 0.000 2.488 167 A HA 0.548 4.868 4.320 -0.001 0.000 0.249 167 A C 0.793 178.480 177.584 0.171 0.000 1.083 167 A CA 1.117 53.220 52.037 0.110 0.000 0.768 167 A CB -0.172 18.852 19.000 0.039 0.000 1.017 167 A HN 1.883 nan 8.150 nan 0.000 0.496 168 H N 1.637 120.733 119.070 0.043 0.000 3.064 168 H HA 0.386 4.941 4.556 -0.001 0.000 0.232 168 H C 0.806 176.134 175.328 0.001 0.000 1.308 168 H CA 0.215 56.281 56.048 0.029 0.000 1.010 168 H CB -0.494 29.287 29.762 0.033 0.000 2.408 168 H HN 1.498 nan 8.280 nan 0.000 0.599 169 G N 2.573 111.303 108.800 -0.117 0.000 2.454 169 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.225 169 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.225 169 G C 0.913 175.721 174.900 -0.154 0.000 1.138 169 G CA 0.509 45.549 45.100 -0.100 0.000 0.667 169 G HN 0.560 nan 8.290 nan 0.000 0.512 170 D N 0.953 121.223 120.400 -0.216 0.000 2.324 170 D HA 0.310 4.949 4.640 -0.001 0.000 0.235 170 D C 1.242 177.411 176.300 -0.217 0.000 1.095 170 D CA 1.193 55.103 54.000 -0.150 0.000 0.871 170 D CB -0.569 40.246 40.800 0.025 0.000 0.906 170 D HN 1.066 nan 8.370 nan 0.000 0.522 171 S N -1.570 113.944 115.700 -0.310 0.000 3.382 171 S HA -0.251 4.219 4.470 -0.001 0.000 0.293 171 S C -0.529 173.642 174.600 -0.716 0.000 1.262 171 S CA 0.528 58.456 58.200 -0.453 0.000 0.969 171 S CB -2.468 60.434 63.200 -0.498 0.000 1.136 171 S HN 0.517 nan 8.310 nan 0.000 0.635 172 Y N -0.173 120.003 120.300 -0.207 0.000 2.490 172 Y HA 0.378 4.928 4.550 -0.001 0.000 0.346 172 Y C -2.731 173.095 175.900 -0.124 0.000 1.023 172 Y CA -2.248 55.754 58.100 -0.164 0.000 1.142 172 Y CB 0.634 38.895 38.460 -0.330 0.000 1.126 172 Y HN 0.027 nan 8.280 nan 0.000 0.647 173 P HA -0.028 nan 4.420 nan 0.000 0.266 173 P C -0.060 177.329 177.300 0.149 0.000 1.195 173 P CA 0.288 63.418 63.100 0.050 0.000 0.768 173 P CB 0.623 32.358 31.700 0.057 0.000 0.838 174 F N 1.978 122.143 119.950 0.359 0.000 2.390 174 F HA 0.137 4.663 4.527 -0.001 0.000 0.307 174 F C 1.573 177.475 175.800 0.169 0.000 1.227 174 F CA 0.309 58.456 58.000 0.244 0.000 1.179 174 F CB 0.211 39.318 39.000 0.177 0.000 1.280 174 F HN 0.366 nan 8.300 nan 0.000 0.548 175 D N -0.916 119.723 120.400 0.399 0.000 2.623 175 D HA 0.384 5.023 4.640 -0.001 0.000 0.252 175 D C 0.521 176.911 176.300 0.151 0.000 1.294 175 D CA 0.208 54.343 54.000 0.224 0.000 0.824 175 D CB -0.028 40.889 40.800 0.194 0.000 1.070 175 D HN 0.771 nan 8.370 nan 0.000 0.487 176 G N 0.901 109.785 108.800 0.140 0.000 2.760 176 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.246 176 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.246 176 G C -2.714 172.201 174.900 0.025 0.000 1.359 176 G CA -0.879 44.265 45.100 0.074 0.000 0.861 176 G HN 0.233 nan 8.290 nan 0.000 0.541 177 P HA 0.416 nan 4.420 nan 0.000 0.265 177 P C 1.012 178.280 177.300 -0.054 0.000 1.187 177 P CA 2.044 65.110 63.100 -0.056 0.000 0.766 177 P CB 0.501 32.169 31.700 -0.054 0.000 0.820 178 G N 2.133 110.874 108.800 -0.098 0.000 2.750 178 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.228 178 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.228 178 G C 0.197 175.077 174.900 -0.033 0.000 1.367 178 G CA 0.158 45.211 45.100 -0.078 0.000 0.871 178 G HN 0.745 nan 8.290 nan 0.000 0.560 179 N N -2.362 116.333 118.700 -0.009 0.000 1.222 179 N HA -0.231 4.508 4.740 -0.001 0.000 0.134 179 N C 0.579 176.114 175.510 0.042 0.000 0.787 179 N CA 1.783 54.850 53.050 0.029 0.000 0.929 179 N CB -1.294 37.225 38.487 0.054 0.000 1.170 179 N HN 1.121 nan 8.380 nan 0.000 0.541 180 T N 1.929 116.544 114.554 0.102 0.000 2.817 180 T HA 0.392 4.741 4.350 -0.001 0.000 0.295 180 T C -0.247 174.507 174.700 0.090 0.000 0.958 180 T CA 0.318 62.507 62.100 0.148 0.000 1.157 180 T CB 0.285 69.320 68.868 0.279 0.000 0.898 180 T HN 0.264 nan 8.240 nan 0.000 0.536 181 L N 3.404 124.651 121.223 0.040 0.000 2.409 181 L HA 0.595 4.934 4.340 -0.001 0.000 0.262 181 L C 0.001 176.959 176.870 0.147 0.000 1.346 181 L CA 0.113 54.950 54.840 -0.005 0.000 0.848 181 L CB -0.272 41.770 42.059 -0.029 0.000 1.006 181 L HN 1.043 nan 8.230 nan 0.000 0.505 182 A N 1.041 123.894 122.820 0.056 0.000 2.442 182 A HA 0.361 4.681 4.320 -0.001 0.000 0.685 182 A C -1.106 176.516 177.584 0.063 0.000 0.153 182 A CA 0.035 52.030 52.037 -0.070 0.000 0.041 182 A CB -0.515 18.334 19.000 -0.251 0.000 3.967 182 A HN 1.105 nan 8.150 nan 0.000 0.548 183 H N -1.441 117.636 119.070 0.013 0.000 3.042 183 H HA 0.878 5.433 4.556 -0.001 0.000 0.346 183 H C -0.548 174.467 175.328 -0.522 0.000 1.294 183 H CA -0.600 55.306 56.048 -0.237 0.000 1.141 183 H CB 1.257 30.832 29.762 -0.311 0.000 1.872 183 H HN 2.466 nan 8.280 nan 0.000 0.541 184 A N 1.364 123.840 122.820 -0.574 0.000 2.593 184 A HA 0.706 5.026 4.320 -0.001 0.000 0.290 184 A C -2.056 174.873 177.584 -1.091 0.000 1.126 184 A CA -0.799 50.853 52.037 -0.641 0.000 0.695 184 A CB 1.744 20.626 19.000 -0.197 0.000 1.290 184 A HN 0.416 nan 8.150 nan 0.000 0.414 185 F N 0.138 119.947 119.950 -0.236 0.000 2.563 185 F HA 0.689 5.215 4.527 -0.001 0.000 0.316 185 F C 0.877 176.451 175.800 -0.377 0.000 1.076 185 F CA -0.267 57.529 58.000 -0.340 0.000 0.921 185 F CB 1.921 40.743 39.000 -0.297 0.000 1.209 185 F HN 0.828 nan 8.300 nan 0.000 0.462 186 A N 2.555 125.015 122.820 -0.599 0.000 2.547 186 A HA 0.348 4.668 4.320 -0.001 0.000 0.233 186 A C -2.443 174.867 177.584 -0.457 0.000 1.067 186 A CA -0.942 50.595 52.037 -0.833 0.000 0.763 186 A CB -0.716 17.487 19.000 -1.328 0.000 1.007 186 A HN 0.484 nan 8.150 nan 0.000 0.506 187 P HA 0.366 nan 4.420 nan 0.000 0.266 187 P C 0.563 177.449 177.300 -0.689 0.000 1.193 187 P CA 1.392 63.907 63.100 -0.975 0.000 0.770 187 P CB 0.591 31.350 31.700 -1.569 0.000 0.836 188 G N 0.358 108.801 108.800 -0.595 0.000 2.327 188 G HA2 0.394 4.354 3.960 -0.001 0.000 0.291 188 G HA3 0.394 4.354 3.960 -0.001 0.000 0.291 188 G C -0.954 173.932 174.900 -0.024 0.000 1.290 188 G CA -0.279 44.670 45.100 -0.253 0.000 0.857 188 G HN 0.590 nan 8.290 nan 0.000 0.520 189 T N -1.794 112.755 114.554 -0.008 0.000 2.912 189 T HA 0.798 5.147 4.350 -0.001 0.000 0.280 189 T C 1.440 176.144 174.700 0.007 0.000 0.989 189 T CA 0.831 62.957 62.100 0.044 0.000 0.995 189 T CB 1.188 70.070 68.868 0.024 0.000 1.077 189 T HN 2.720 nan 8.240 nan 0.000 0.531 190 G N 0.694 109.501 108.800 0.012 0.000 2.561 190 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.289 190 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.289 190 G C 0.612 175.491 174.900 -0.034 0.000 1.169 190 G CA 0.347 45.434 45.100 -0.023 0.000 0.980 190 G HN 1.221 nan 8.290 nan 0.000 0.550 191 L N 3.084 124.234 121.223 -0.121 0.000 2.265 191 L HA 0.320 4.660 4.340 -0.001 0.000 0.215 191 L C 2.296 179.065 176.870 -0.168 0.000 1.117 191 L CA 2.166 56.861 54.840 -0.242 0.000 0.782 191 L CB -1.027 40.730 42.059 -0.503 0.000 0.914 191 L HN 1.303 nan 8.230 nan 0.000 0.441 192 G N -1.188 107.563 108.800 -0.083 0.000 2.321 192 G HA2 0.315 4.275 3.960 -0.001 0.000 0.237 192 G HA3 0.315 4.275 3.960 -0.001 0.000 0.237 192 G C 1.109 176.114 174.900 0.175 0.000 1.282 192 G CA 0.116 45.212 45.100 -0.006 0.000 0.886 192 G HN 0.868 nan 8.290 nan 0.000 0.528 193 G N 2.055 110.987 108.800 0.220 0.000 2.234 193 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.260 193 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.260 193 G C 0.316 175.381 174.900 0.275 0.000 0.987 193 G CA 0.546 45.902 45.100 0.426 0.000 0.625 193 G HN 0.815 nan 8.290 nan 0.000 0.532 194 D N 0.914 121.457 120.400 0.237 0.000 2.357 194 D HA 0.612 5.252 4.640 -0.001 0.000 0.242 194 D C 0.504 176.851 176.300 0.080 0.000 1.153 194 D CA 1.038 55.142 54.000 0.173 0.000 0.918 194 D CB 1.319 42.214 40.800 0.158 0.000 1.181 194 D HN 0.932 nan 8.370 nan 0.000 0.435 195 A N 1.658 124.476 122.820 -0.002 0.000 2.353 195 A HA 0.514 4.833 4.320 -0.001 0.000 0.299 195 A C -1.165 176.332 177.584 -0.144 0.000 1.089 195 A CA -0.645 51.289 52.037 -0.173 0.000 0.736 195 A CB 0.657 19.603 19.000 -0.090 0.000 1.195 195 A HN 0.666 nan 8.150 nan 0.000 0.447 196 H N 0.770 119.671 119.070 -0.281 0.000 2.538 196 H HA 0.602 5.157 4.556 -0.001 0.000 0.353 196 H C -1.536 173.420 175.328 -0.620 0.000 1.109 196 H CA -0.538 55.374 56.048 -0.226 0.000 1.192 196 H CB 1.960 31.786 29.762 0.107 0.000 1.555 196 H HN 0.577 nan 8.280 nan 0.000 0.518 197 F N 0.841 120.608 119.950 -0.306 0.000 2.495 197 F HA 0.105 4.632 4.527 -0.001 0.000 0.327 197 F C 0.343 175.845 175.800 -0.497 0.000 1.103 197 F CA -0.971 56.716 58.000 -0.522 0.000 0.949 197 F CB 1.368 39.648 39.000 -1.201 0.000 1.142 197 F HN 0.514 nan 8.300 nan 0.000 0.457 198 D N 2.800 122.867 120.400 -0.555 0.000 2.346 198 D HA -0.028 4.611 4.640 -0.001 0.000 0.260 198 D C 1.091 177.517 176.300 0.210 0.000 1.252 198 D CA 0.408 53.979 54.000 -0.714 0.000 0.895 198 D CB 0.763 41.022 40.800 -0.903 0.000 1.097 198 D HN 0.461 nan 8.370 nan 0.000 0.489 199 E N 2.522 122.870 120.200 0.246 0.000 2.333 199 E HA -0.145 4.204 4.350 -0.001 0.000 0.198 199 E C 0.603 177.346 176.600 0.239 0.000 1.007 199 E CA 0.554 57.189 56.400 0.392 0.000 0.845 199 E CB 0.247 30.100 29.700 0.255 0.000 0.766 199 E HN 0.550 nan 8.360 nan 0.000 0.507 200 D N 0.812 121.279 120.400 0.111 0.000 2.371 200 D HA -0.067 4.572 4.640 -0.001 0.000 0.221 200 D C 0.125 176.389 176.300 -0.059 0.000 0.986 200 D CA 0.482 54.503 54.000 0.035 0.000 0.899 200 D CB 0.239 41.056 40.800 0.028 0.000 0.902 200 D HN 0.145 nan 8.370 nan 0.000 0.530 201 E N 0.699 120.818 120.200 -0.135 0.000 2.318 201 E HA 0.127 4.476 4.350 -0.001 0.000 0.265 201 E C 0.693 176.974 176.600 -0.532 0.000 1.069 201 E CA -0.368 55.746 56.400 -0.477 0.000 0.893 201 E CB 0.800 29.883 29.700 -1.028 0.000 1.076 201 E HN 0.221 nan 8.360 nan 0.000 0.414 202 R N 1.286 121.494 120.500 -0.486 0.000 2.419 202 R HA 0.269 4.609 4.340 -0.001 0.000 0.305 202 R C -0.832 175.248 176.300 -0.367 0.000 1.242 202 R CA -0.397 55.530 56.100 -0.289 0.000 1.105 202 R CB -0.354 29.844 30.300 -0.171 0.000 1.116 202 R HN 0.299 nan 8.270 nan 0.000 0.523 203 W N 1.898 123.207 121.300 0.016 0.000 2.251 203 W HA 0.297 4.957 4.660 -0.001 0.000 0.329 203 W C 0.774 177.317 176.519 0.039 0.000 1.234 203 W CA 0.075 57.453 57.345 0.055 0.000 1.228 203 W CB 1.525 31.017 29.460 0.053 0.000 1.135 203 W HN 0.428 nan 8.180 nan 0.000 0.576 204 T N 0.750 115.509 114.554 0.342 0.000 2.883 204 T HA 0.105 4.454 4.350 -0.001 0.000 0.301 204 T C 0.294 175.161 174.700 0.278 0.000 1.158 204 T CA -0.638 61.598 62.100 0.226 0.000 1.007 204 T CB 1.173 70.125 68.868 0.140 0.000 1.186 204 T HN 0.528 nan 8.240 nan 0.000 0.499 205 D N 0.496 121.019 120.400 0.204 0.000 2.340 205 D HA 0.261 4.900 4.640 -0.001 0.000 0.220 205 D C 1.402 177.815 176.300 0.187 0.000 1.039 205 D CA 0.962 55.088 54.000 0.209 0.000 0.866 205 D CB 0.017 40.906 40.800 0.148 0.000 0.913 205 D HN 1.042 nan 8.370 nan 0.000 0.523 206 G N 0.379 109.278 108.800 0.164 0.000 2.336 206 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.194 206 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.194 206 G C 0.818 175.777 174.900 0.097 0.000 0.999 206 G CA 0.257 45.441 45.100 0.140 0.000 0.669 206 G HN 0.569 nan 8.290 nan 0.000 0.482 207 S N 0.197 115.948 115.700 0.085 0.000 2.768 207 S HA 0.634 5.103 4.470 -0.001 0.000 0.246 207 S C 0.403 175.033 174.600 0.050 0.000 1.006 207 S CA -0.046 58.190 58.200 0.060 0.000 1.075 207 S CB 0.479 63.711 63.200 0.054 0.000 0.786 207 S HN 0.754 nan 8.310 nan 0.000 0.468 208 L N 1.731 122.966 121.223 0.021 0.000 2.307 208 L HA 0.838 5.178 4.340 -0.001 0.000 0.282 208 L C 0.429 177.297 176.870 -0.002 0.000 1.051 208 L CA 0.975 55.822 54.840 0.012 0.000 0.804 208 L CB 0.863 42.922 42.059 0.000 0.000 1.197 208 L HN 0.496 nan 8.230 nan 0.000 0.431 209 G N 4.426 113.221 108.800 -0.009 0.000 2.398 209 G HA2 0.182 4.142 3.960 -0.001 0.000 0.251 209 G HA3 0.182 4.142 3.960 -0.001 0.000 0.251 209 G C -1.744 173.108 174.900 -0.080 0.000 1.277 209 G CA -0.796 44.263 45.100 -0.069 0.000 0.927 209 G HN 0.384 nan 8.290 nan 0.000 0.477 210 I N 2.009 122.466 120.570 -0.187 0.000 2.378 210 I HA 0.319 4.489 4.170 -0.001 0.000 0.291 210 I C -0.078 176.119 176.117 0.133 0.000 0.992 210 I CA -1.029 60.128 61.300 -0.240 0.000 1.154 210 I CB 1.252 38.806 38.000 -0.743 0.000 1.315 210 I HN 0.517 nan 8.210 nan 0.000 0.448 211 N N 5.075 123.966 118.700 0.318 0.000 2.427 211 N HA -0.068 4.671 4.740 -0.001 0.000 0.269 211 N C 0.743 176.580 175.510 0.545 0.000 1.235 211 N CA 0.178 53.482 53.050 0.424 0.000 0.934 211 N CB 0.440 39.163 38.487 0.393 0.000 1.121 211 N HN 0.492 nan 8.380 nan 0.000 0.480 212 F N 4.789 124.996 119.950 0.428 0.000 2.171 212 F HA -0.181 4.345 4.527 -0.001 0.000 0.300 212 F C 1.876 177.791 175.800 0.193 0.000 1.090 212 F CA 0.883 59.068 58.000 0.308 0.000 1.293 212 F CB -0.079 39.002 39.000 0.135 0.000 1.013 212 F HN 0.548 nan 8.300 nan 0.000 0.486 213 L N -0.416 120.911 121.223 0.174 0.000 2.017 213 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 213 L C 2.202 179.143 176.870 0.118 0.000 1.073 213 L CA 1.994 56.893 54.840 0.098 0.000 0.745 213 L CB -1.438 40.786 42.059 0.275 0.000 0.894 213 L HN 0.322 nan 8.230 nan 0.000 0.432 214 Y N 0.110 120.468 120.300 0.098 0.000 2.114 214 Y HA -0.252 4.297 4.550 -0.001 0.000 0.284 214 Y C 2.433 178.345 175.900 0.020 0.000 1.143 214 Y CA 2.152 60.150 58.100 -0.170 0.000 1.135 214 Y CB -0.626 37.667 38.460 -0.279 0.000 0.980 214 Y HN 0.267 nan 8.280 nan 0.000 0.499 215 A N 0.416 123.400 122.820 0.274 0.000 1.883 215 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 215 A C 2.403 180.061 177.584 0.123 0.000 1.186 215 A CA 2.183 54.389 52.037 0.283 0.000 0.624 215 A CB -1.580 17.729 19.000 0.515 0.000 0.822 215 A HN 0.623 nan 8.150 nan 0.000 0.444 216 A N -1.158 121.529 122.820 -0.223 0.000 1.933 216 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 216 A C 2.286 179.858 177.584 -0.019 0.000 1.175 216 A CA 2.237 54.141 52.037 -0.222 0.000 0.628 216 A CB -1.240 17.317 19.000 -0.740 0.000 0.814 216 A HN 0.444 nan 8.150 nan 0.000 0.444 217 T N -1.392 113.150 114.554 -0.021 0.000 2.746 217 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 217 T C 1.826 176.687 174.700 0.270 0.000 1.039 217 T CA 1.863 64.046 62.100 0.139 0.000 1.142 217 T CB -0.417 68.480 68.868 0.048 0.000 0.866 217 T HN 0.800 nan 8.240 nan 0.000 0.444 218 H N 1.046 120.101 119.070 -0.025 0.000 2.293 218 H HA -0.051 4.505 4.556 -0.001 0.000 0.300 218 H C 2.353 177.664 175.328 -0.028 0.000 1.082 218 H CA 1.564 57.606 56.048 -0.009 0.000 1.308 218 H CB 0.135 29.878 29.762 -0.033 0.000 1.375 218 H HN 0.103 nan 8.280 nan 0.000 0.495 219 E N 0.278 120.604 120.200 0.210 0.000 2.077 219 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 219 E C 2.240 178.848 176.600 0.012 0.000 0.989 219 E CA 0.526 56.998 56.400 0.121 0.000 0.800 219 E CB -0.221 29.465 29.700 -0.024 0.000 0.746 219 E HN 0.405 nan 8.360 nan 0.000 0.452 220 L N 0.322 121.547 121.223 0.003 0.000 2.275 220 L HA -0.013 4.327 4.340 -0.001 0.000 0.215 220 L C 2.292 178.972 176.870 -0.317 0.000 1.119 220 L CA 1.498 56.277 54.840 -0.102 0.000 0.790 220 L CB -1.816 40.184 42.059 -0.099 0.000 0.919 220 L HN 0.126 nan 8.230 nan 0.000 0.443 221 G N -1.231 107.323 108.800 -0.410 0.000 2.421 221 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.216 221 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.216 221 G C 1.538 176.124 174.900 -0.524 0.000 1.171 221 G CA 0.576 45.096 45.100 -0.968 0.000 0.775 221 G HN 0.382 nan 8.290 nan 0.000 0.543 222 H N 0.937 119.863 119.070 -0.239 0.000 2.319 222 H HA -0.032 4.524 4.556 -0.001 0.000 0.299 222 H C 3.064 178.404 175.328 0.021 0.000 1.092 222 H CA 1.478 57.509 56.048 -0.028 0.000 1.302 222 H CB -0.562 29.183 29.762 -0.028 0.000 1.373 222 H HN 0.276 nan 8.280 nan 0.000 0.497 223 S N 0.398 116.153 115.700 0.093 0.000 2.402 223 S HA -0.111 4.358 4.470 -0.001 0.000 0.233 223 S C 2.021 176.799 174.600 0.297 0.000 1.030 223 S CA 0.738 59.035 58.200 0.161 0.000 1.003 223 S CB -0.118 63.155 63.200 0.121 0.000 0.813 223 S HN 0.111 nan 8.310 nan 0.000 0.477 224 L N -0.019 121.280 121.223 0.127 0.000 2.509 224 L HA 0.274 4.613 4.340 -0.001 0.000 0.222 224 L C 1.801 178.776 176.870 0.175 0.000 1.123 224 L CA 1.096 56.077 54.840 0.234 0.000 0.856 224 L CB -0.656 41.372 42.059 -0.052 0.000 0.985 224 L HN 0.469 nan 8.230 nan 0.000 0.456 225 G N -2.620 106.254 108.800 0.123 0.000 2.205 225 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.180 225 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.180 225 G C 0.401 175.407 174.900 0.176 0.000 1.004 225 G CA -0.405 44.819 45.100 0.206 0.000 0.670 225 G HN 0.031 nan 8.290 nan 0.000 0.496 226 M N 1.669 121.243 119.600 -0.044 0.000 2.217 226 M HA 0.505 4.985 4.480 -0.001 0.000 0.354 226 M C 1.210 177.231 176.300 -0.464 0.000 1.225 226 M CA 0.288 55.440 55.300 -0.247 0.000 1.137 226 M CB 0.497 32.874 32.600 -0.372 0.000 1.576 226 M HN 0.271 nan 8.290 nan 0.000 0.461 227 G N 1.862 110.334 108.800 -0.546 0.000 2.671 227 G HA2 0.424 4.383 3.960 -0.001 0.000 0.275 227 G HA3 0.424 4.383 3.960 -0.001 0.000 0.275 227 G C -0.778 173.952 174.900 -0.283 0.000 1.368 227 G CA -0.593 44.093 45.100 -0.690 0.000 1.044 227 G HN 0.759 nan 8.290 nan 0.000 0.543 228 H N -1.165 117.829 119.070 -0.127 0.000 2.505 228 H HA 0.456 5.012 4.556 -0.001 0.000 0.351 228 H C 0.128 175.447 175.328 -0.015 0.000 1.151 228 H CA -0.126 55.893 56.048 -0.048 0.000 1.339 228 H CB 1.521 31.259 29.762 -0.040 0.000 1.483 228 H HN 0.400 nan 8.280 nan 0.000 0.558 229 S N 0.259 116.076 115.700 0.195 0.000 2.608 229 S HA 0.141 4.611 4.470 -0.001 0.000 0.291 229 S C 0.711 175.441 174.600 0.217 0.000 1.146 229 S CA -0.753 57.564 58.200 0.195 0.000 1.043 229 S CB 1.187 64.541 63.200 0.257 0.000 1.037 229 S HN 0.655 nan 8.310 nan 0.000 0.520 230 S N 1.588 117.410 115.700 0.203 0.000 2.503 230 S HA 0.091 4.561 4.470 -0.001 0.000 0.217 230 S C 0.169 174.960 174.600 0.318 0.000 0.999 230 S CA -0.151 58.199 58.200 0.249 0.000 0.914 230 S CB -0.121 63.151 63.200 0.120 0.000 0.782 230 S HN 0.806 nan 8.310 nan 0.000 0.520 231 D N 2.495 123.036 120.400 0.235 0.000 2.338 231 D HA 0.165 4.804 4.640 -0.001 0.000 0.255 231 D C -1.916 174.324 176.300 -0.100 0.000 1.237 231 D CA -2.211 51.838 54.000 0.081 0.000 0.883 231 D CB 1.267 42.118 40.800 0.085 0.000 1.087 231 D HN -0.013 nan 8.370 nan 0.000 0.485 232 P HA -0.111 nan 4.420 nan 0.000 0.218 232 P C 0.372 177.385 177.300 -0.477 0.000 1.146 232 P CA 1.206 63.714 63.100 -0.987 0.000 0.813 232 P CB 0.197 31.529 31.700 -0.614 0.000 0.778 233 N N -1.087 117.492 118.700 -0.201 0.000 2.446 233 N HA 0.102 4.841 4.740 -0.001 0.000 0.179 233 N C 0.592 176.124 175.510 0.037 0.000 1.054 233 N CA -0.182 52.828 53.050 -0.066 0.000 0.905 233 N CB -0.125 38.340 38.487 -0.036 0.000 0.973 233 N HN 0.084 nan 8.380 nan 0.000 0.448 234 A N 0.279 123.152 122.820 0.088 0.000 2.407 234 A HA 0.188 4.508 4.320 -0.001 0.000 0.248 234 A C 1.439 179.162 177.584 0.233 0.000 1.082 234 A CA -0.395 51.739 52.037 0.161 0.000 0.785 234 A CB 0.518 19.636 19.000 0.197 0.000 1.020 234 A HN -0.010 nan 8.150 nan 0.000 0.489 235 V N 1.954 121.987 119.914 0.198 0.000 2.407 235 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 235 V C 1.953 178.228 176.094 0.303 0.000 1.055 235 V CA 1.626 64.040 62.300 0.189 0.000 1.049 235 V CB -0.594 31.228 31.823 -0.002 0.000 0.662 235 V HN 0.823 nan 8.190 nan 0.000 0.455 236 M N -1.025 118.718 119.600 0.239 0.000 2.682 236 M HA 0.098 4.578 4.480 -0.001 0.000 0.235 236 M C 0.527 177.022 176.300 0.324 0.000 1.114 236 M CA -0.384 55.006 55.300 0.151 0.000 1.053 236 M CB -1.521 31.131 32.600 0.087 0.000 1.599 236 M HN 0.362 nan 8.290 nan 0.000 0.520 237 Y N 3.368 123.801 120.300 0.222 0.000 2.480 237 Y HA 0.068 4.617 4.550 -0.001 0.000 0.338 237 Y C -1.223 174.710 175.900 0.055 0.000 1.220 237 Y CA -1.244 56.922 58.100 0.111 0.000 1.430 237 Y CB 0.513 39.022 38.460 0.081 0.000 1.311 237 Y HN 0.063 nan 8.280 nan 0.000 0.575 238 P HA -0.090 nan 4.420 nan 0.000 0.220 238 P C -0.067 177.061 177.300 -0.286 0.000 1.148 238 P CA 1.265 63.924 63.100 -0.736 0.000 0.803 238 P CB -0.060 31.119 31.700 -0.868 0.000 0.782 239 T N -3.466 111.018 114.554 -0.117 0.000 2.943 239 T HA 0.387 4.736 4.350 -0.001 0.000 0.284 239 T C -0.726 174.073 174.700 0.165 0.000 1.015 239 T CA -0.841 61.299 62.100 0.065 0.000 1.042 239 T CB 1.223 70.157 68.868 0.111 0.000 1.055 239 T HN -0.102 nan 8.240 nan 0.000 0.500 240 Y N 0.511 120.802 120.300 -0.015 0.000 2.320 240 Y HA 0.476 5.025 4.550 -0.001 0.000 0.324 240 Y C 1.225 177.046 175.900 -0.130 0.000 1.190 240 Y CA 0.618 58.668 58.100 -0.082 0.000 1.215 240 Y CB 0.621 39.035 38.460 -0.077 0.000 1.221 240 Y HN 1.241 nan 8.280 nan 0.000 0.486 241 G N 4.096 112.350 108.800 -0.910 0.000 2.137 241 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.237 241 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.237 241 G C 0.634 175.320 174.900 -0.357 0.000 1.002 241 G CA 0.347 45.051 45.100 -0.660 0.000 0.702 241 G HN 0.688 nan 8.290 nan 0.000 0.515 242 N N 0.367 118.889 118.700 -0.297 0.000 2.207 242 N HA 0.003 4.743 4.740 -0.001 0.000 0.182 242 N C 2.006 177.396 175.510 -0.199 0.000 1.020 242 N CA 1.597 54.525 53.050 -0.203 0.000 0.858 242 N CB -0.082 38.282 38.487 -0.205 0.000 0.991 242 N HN 0.599 nan 8.380 nan 0.000 0.427 243 G N -0.022 108.640 108.800 -0.231 0.000 3.411 243 G HA2 0.059 4.019 3.960 -0.001 0.000 0.186 243 G HA3 0.059 4.019 3.960 -0.001 0.000 0.186 243 G C -0.828 173.957 174.900 -0.191 0.000 1.766 243 G CA 0.124 45.125 45.100 -0.165 0.000 0.971 243 G HN 0.120 nan 8.290 nan 0.000 0.590 244 D N -0.523 119.786 120.400 -0.152 0.000 2.473 244 D HA 0.410 5.049 4.640 -0.001 0.000 0.253 244 D C -1.885 174.341 176.300 -0.123 0.000 1.233 244 D CA -1.903 52.024 54.000 -0.123 0.000 0.908 244 D CB 2.019 42.805 40.800 -0.024 0.000 1.170 244 D HN -0.121 nan 8.370 nan 0.000 0.558 245 P HA -0.124 nan 4.420 nan 0.000 0.217 245 P C 0.775 178.159 177.300 0.141 0.000 1.148 245 P CA 1.098 64.043 63.100 -0.260 0.000 0.828 245 P CB 0.448 31.985 31.700 -0.271 0.000 0.783 246 Q N -1.988 117.892 119.800 0.134 0.000 2.425 246 Q HA 0.085 4.425 4.340 -0.001 0.000 0.204 246 Q C 0.148 176.267 176.000 0.198 0.000 0.933 246 Q CA 0.399 56.314 55.803 0.187 0.000 0.939 246 Q CB -0.206 28.596 28.738 0.107 0.000 1.044 246 Q HN 0.108 nan 8.270 nan 0.000 0.513 247 N N 0.294 119.128 118.700 0.223 0.000 2.653 247 N HA 0.274 5.014 4.740 -0.001 0.000 0.261 247 N C -1.686 173.967 175.510 0.239 0.000 1.216 247 N CA -0.597 52.542 53.050 0.148 0.000 0.784 247 N CB 0.357 38.887 38.487 0.071 0.000 1.327 247 N HN 0.013 nan 8.380 nan 0.000 0.539 248 F N -0.387 119.582 119.950 0.032 0.000 2.745 248 F HA 0.980 5.507 4.527 -0.001 0.000 0.316 248 F C -0.948 174.853 175.800 0.002 0.000 1.155 248 F CA -0.785 57.239 58.000 0.040 0.000 0.937 248 F CB 0.287 39.370 39.000 0.137 0.000 1.361 248 F HN 0.359 nan 8.300 nan 0.000 0.472 249 K N 0.693 121.047 120.400 -0.075 0.000 2.607 249 K HA 0.697 5.017 4.320 -0.001 0.000 0.287 249 K C -2.005 174.568 176.600 -0.045 0.000 0.996 249 K CA -0.735 55.399 56.287 -0.256 0.000 0.876 249 K CB 0.842 33.228 32.500 -0.189 0.000 1.496 249 K HN 0.862 nan 8.250 nan 0.000 0.415 250 L N 2.431 123.545 121.223 -0.182 0.000 2.490 250 L HA 0.302 4.641 4.340 -0.001 0.000 0.274 250 L C 1.456 178.276 176.870 -0.083 0.000 1.201 250 L CA 0.264 54.983 54.840 -0.203 0.000 0.869 250 L CB 0.692 42.509 42.059 -0.405 0.000 1.123 250 L HN 0.959 nan 8.230 nan 0.000 0.484 251 S N 2.456 118.143 115.700 -0.022 0.000 2.681 251 S HA 0.227 4.697 4.470 -0.001 0.000 0.270 251 S C 0.806 175.414 174.600 0.012 0.000 1.209 251 S CA -0.662 57.545 58.200 0.012 0.000 0.988 251 S CB 0.812 64.041 63.200 0.050 0.000 1.006 251 S HN 0.546 nan 8.310 nan 0.000 0.558 252 Q N 0.575 120.390 119.800 0.026 0.000 2.181 252 Q HA -0.143 4.197 4.340 -0.001 0.000 0.205 252 Q C 1.584 177.626 176.000 0.070 0.000 0.980 252 Q CA 1.947 57.772 55.803 0.036 0.000 0.862 252 Q CB -0.817 27.945 28.738 0.040 0.000 0.905 252 Q HN 0.954 nan 8.270 nan 0.000 0.429 253 D N 0.468 120.930 120.400 0.104 0.000 2.117 253 D HA -0.144 4.496 4.640 -0.001 0.000 0.198 253 D C 1.188 177.592 176.300 0.173 0.000 0.982 253 D CA 1.211 55.324 54.000 0.188 0.000 0.828 253 D CB 0.166 41.082 40.800 0.193 0.000 0.967 253 D HN 0.131 nan 8.370 nan 0.000 0.464 254 D N -0.041 120.436 120.400 0.129 0.000 2.097 254 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 254 D C 2.335 178.716 176.300 0.135 0.000 0.984 254 D CA 0.721 54.820 54.000 0.165 0.000 0.826 254 D CB -0.172 40.661 40.800 0.055 0.000 0.973 254 D HN 0.384 nan 8.370 nan 0.000 0.460 255 I N 0.899 121.493 120.570 0.041 0.000 2.226 255 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 255 I C 2.478 178.586 176.117 -0.016 0.000 1.100 255 I CA 0.884 62.202 61.300 0.030 0.000 1.374 255 I CB -0.141 37.858 38.000 -0.001 0.000 1.057 255 I HN -0.145 nan 8.210 nan 0.000 0.413 256 K N 1.171 121.535 120.400 -0.061 0.000 2.026 256 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 256 K C 2.092 178.369 176.600 -0.537 0.000 1.048 256 K CA 1.650 57.841 56.287 -0.160 0.000 0.929 256 K CB -0.979 31.526 32.500 0.009 0.000 0.713 256 K HN 0.422 nan 8.250 nan 0.000 0.439 257 G N 1.124 109.358 108.800 -0.944 0.000 2.433 257 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 257 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 257 G C 1.639 176.292 174.900 -0.412 0.000 1.186 257 G CA 0.766 45.108 45.100 -1.264 0.000 0.779 257 G HN 0.287 nan 8.290 nan 0.000 0.543 258 I N 0.665 121.180 120.570 -0.091 0.000 2.226 258 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 258 I C 2.837 179.014 176.117 0.099 0.000 1.100 258 I CA 1.473 62.830 61.300 0.096 0.000 1.374 258 I CB -0.244 37.962 38.000 0.343 0.000 1.057 258 I HN 0.252 nan 8.210 nan 0.000 0.413 259 Q N 0.053 119.872 119.800 0.031 0.000 2.172 259 Q HA -0.189 4.150 4.340 -0.001 0.000 0.200 259 Q C 2.352 178.341 176.000 -0.019 0.000 0.964 259 Q CA 1.801 57.627 55.803 0.038 0.000 0.855 259 Q CB -0.278 28.473 28.738 0.021 0.000 0.918 259 Q HN 0.635 nan 8.270 nan 0.000 0.444 260 K N 0.611 120.948 120.400 -0.106 0.000 2.147 260 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 260 K C 1.712 178.251 176.600 -0.102 0.000 1.049 260 K CA 1.162 57.398 56.287 -0.085 0.000 0.936 260 K CB -0.589 31.860 32.500 -0.084 0.000 0.722 260 K HN 0.070 nan 8.250 nan 0.000 0.446 261 L N -1.202 119.926 121.223 -0.158 0.000 2.127 261 L HA 0.194 4.533 4.340 -0.001 0.000 0.203 261 L C 1.526 178.106 176.870 -0.484 0.000 1.080 261 L CA 1.567 56.199 54.840 -0.347 0.000 0.768 261 L CB -0.025 41.776 42.059 -0.430 0.000 0.924 261 L HN 0.512 nan 8.230 nan 0.000 0.444 262 Y N -0.775 119.517 120.300 -0.013 0.000 2.531 262 Y HA 0.557 5.107 4.550 -0.001 0.000 0.249 262 Y C 1.210 177.106 175.900 -0.006 0.000 1.168 262 Y CA -0.053 58.044 58.100 -0.004 0.000 1.226 262 Y CB -0.109 38.354 38.460 0.005 0.000 1.177 262 Y HN 0.146 nan 8.280 nan 0.000 0.527 263 G N 0.852 109.714 108.800 0.103 0.000 2.829 263 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.628 263 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.628 263 G C -0.496 174.451 174.900 0.078 0.000 1.412 263 G CA -0.740 44.402 45.100 0.070 0.000 0.864 263 G HN 0.056 nan 8.290 nan 0.000 0.544 264 K N 0.000 120.432 120.400 0.053 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.001 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