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 3ccm_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.711 174.700 0.018 0.000 1.109 95 T CA 0.000 62.109 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.011 0.000 0.612 96 E N 1.132 121.347 120.200 0.024 0.000 2.416 96 E HA 0.707 5.057 4.350 0.000 0.000 0.273 96 E C -1.348 175.282 176.600 0.050 0.000 0.935 96 E CA -1.098 55.321 56.400 0.033 0.000 0.784 96 E CB 1.570 31.289 29.700 0.031 0.000 1.301 96 E HN 0.124 nan 8.360 nan 0.000 0.454 97 L N 1.740 123.006 121.223 0.072 0.000 2.276 97 L HA 0.338 4.678 4.340 0.000 0.000 0.286 97 L C -0.169 176.802 176.870 0.169 0.000 1.061 97 L CA -0.287 54.630 54.840 0.128 0.000 0.807 97 L CB 1.027 43.175 42.059 0.148 0.000 1.177 97 L HN 0.517 nan 8.230 nan 0.000 0.429 98 Q N 2.297 122.172 119.800 0.125 0.000 2.356 98 Q HA 0.623 4.963 4.340 0.000 0.000 0.270 98 Q C -0.798 175.115 176.000 -0.146 0.000 1.058 98 Q CA -0.792 55.032 55.803 0.035 0.000 0.802 98 Q CB 2.817 31.555 28.738 -0.001 0.000 1.303 98 Q HN 0.747 nan 8.270 nan 0.000 0.444 99 A N 2.577 125.166 122.820 -0.385 0.000 2.354 99 A HA 0.427 4.747 4.320 0.000 0.000 0.269 99 A C -0.223 177.153 177.584 -0.347 0.000 1.109 99 A CA -0.361 51.233 52.037 -0.739 0.000 0.800 99 A CB 0.436 18.848 19.000 -0.980 0.000 1.045 99 A HN 0.692 nan 8.150 nan 0.000 0.489 100 R N 0.944 121.269 120.500 -0.293 0.000 2.582 100 R HA 0.492 4.832 4.340 0.000 0.000 0.271 100 R C 0.877 177.086 176.300 -0.152 0.000 1.078 100 R CA 0.980 56.978 56.100 -0.169 0.000 1.127 100 R CB 0.499 30.721 30.300 -0.128 0.000 1.038 100 R HN 1.566 nan 8.270 nan 0.000 0.500 101 G N 0.933 109.668 108.800 -0.108 0.000 2.760 101 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 101 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 101 G C -0.292 174.557 174.900 -0.085 0.000 1.359 101 G CA -0.904 44.139 45.100 -0.095 0.000 0.861 101 G HN 0.513 nan 8.290 nan 0.000 0.541 102 L N 1.257 122.435 121.223 -0.075 0.000 2.416 102 L HA 0.183 4.523 4.340 0.000 0.000 0.243 102 L C 2.177 179.014 176.870 -0.056 0.000 1.373 102 L CA 0.288 55.097 54.840 -0.053 0.000 1.227 102 L CB -0.600 41.435 42.059 -0.040 0.000 1.428 102 L HN 0.715 nan 8.230 nan 0.000 0.425 103 T N -0.158 114.361 114.554 -0.058 0.000 2.833 103 T HA -0.114 4.236 4.350 0.000 0.000 0.269 103 T C 1.592 176.294 174.700 0.003 0.000 1.054 103 T CA 1.357 63.429 62.100 -0.046 0.000 1.135 103 T CB 0.027 68.860 68.868 -0.058 0.000 0.869 103 T HN 0.443 nan 8.240 nan 0.000 0.466 104 E N 0.895 121.104 120.200 0.016 0.000 2.479 104 E HA 0.127 4.477 4.350 0.000 0.000 0.193 104 E C 0.661 177.304 176.600 0.072 0.000 1.049 104 E CA 0.007 56.432 56.400 0.043 0.000 0.870 104 E CB 0.079 29.797 29.700 0.030 0.000 0.944 104 E HN 0.454 nan 8.360 nan 0.000 0.492 105 K N 1.457 121.910 120.400 0.088 0.000 2.448 105 K HA 0.062 4.382 4.320 0.000 0.000 0.278 105 K C -0.452 176.331 176.600 0.304 0.000 1.009 105 K CA 0.504 56.888 56.287 0.161 0.000 0.995 105 K CB 0.523 33.117 32.500 0.157 0.000 0.917 105 K HN -0.198 nan 8.250 nan 0.000 0.481 106 T N 6.034 120.690 114.554 0.169 0.000 2.885 106 T HA 0.428 4.778 4.350 0.000 0.000 0.285 106 T C -2.477 172.040 174.700 -0.304 0.000 1.019 106 T CA -1.405 60.673 62.100 -0.037 0.000 1.010 106 T CB 1.717 70.551 68.868 -0.058 0.000 1.022 106 T HN 0.555 nan 8.240 nan 0.000 0.466 107 P HA 0.376 nan 4.420 nan 0.000 0.282 107 P C -1.392 175.702 177.300 -0.343 0.000 1.259 107 P CA -0.667 61.963 63.100 -0.783 0.000 0.826 107 P CB 0.654 31.595 31.700 -1.265 0.000 1.064 108 D N 0.963 121.244 120.400 -0.199 0.000 2.329 108 D HA 0.471 5.111 4.640 0.000 0.000 0.232 108 D C -0.269 175.968 176.300 -0.106 0.000 1.088 108 D CA -0.513 53.414 54.000 -0.120 0.000 0.835 108 D CB 0.415 41.175 40.800 -0.067 0.000 1.078 108 D HN 0.147 nan 8.370 nan 0.000 0.495 109 L N 1.640 122.803 121.223 -0.099 0.000 2.330 109 L HA 0.492 4.832 4.340 0.000 0.000 0.271 109 L C 0.744 177.585 176.870 -0.050 0.000 1.013 109 L CA -1.193 53.602 54.840 -0.075 0.000 0.816 109 L CB 1.837 43.847 42.059 -0.081 0.000 1.287 109 L HN 0.570 nan 8.230 nan 0.000 0.435 110 S N -0.904 114.774 115.700 -0.036 0.000 2.589 110 S HA 0.062 4.532 4.470 0.000 0.000 0.265 110 S C 0.517 175.101 174.600 -0.026 0.000 1.342 110 S CA -0.630 57.554 58.200 -0.026 0.000 1.005 110 S CB 0.900 64.088 63.200 -0.019 0.000 0.909 110 S HN 0.609 nan 8.310 nan 0.000 0.555 111 D N 0.819 121.207 120.400 -0.021 0.000 2.104 111 D HA -0.130 4.510 4.640 0.000 0.000 0.194 111 D C 1.780 178.070 176.300 -0.016 0.000 0.994 111 D CA 1.734 55.722 54.000 -0.019 0.000 0.830 111 D CB -0.386 40.405 40.800 -0.015 0.000 0.959 111 D HN 0.801 nan 8.370 nan 0.000 0.452 112 E N 0.867 121.059 120.200 -0.014 0.000 2.110 112 E HA -0.150 4.200 4.350 0.000 0.000 0.193 112 E C 1.365 177.959 176.600 -0.011 0.000 0.988 112 E CA 1.191 57.584 56.400 -0.011 0.000 0.804 112 E CB -0.098 29.598 29.700 -0.008 0.000 0.745 112 E HN 0.088 nan 8.360 nan 0.000 0.458 113 D N -0.605 119.786 120.400 -0.015 0.000 2.144 113 D HA -0.037 4.603 4.640 0.000 0.000 0.200 113 D C 1.665 177.953 176.300 -0.020 0.000 0.978 113 D CA 1.445 55.435 54.000 -0.016 0.000 0.833 113 D CB -0.343 40.444 40.800 -0.022 0.000 0.961 113 D HN 0.298 nan 8.370 nan 0.000 0.470 114 A N 0.348 123.152 122.820 -0.026 0.000 1.969 114 A HA -0.134 4.186 4.320 0.000 0.000 0.218 114 A C 2.138 179.710 177.584 -0.019 0.000 1.169 114 A CA 1.030 53.048 52.037 -0.030 0.000 0.635 114 A CB -0.333 18.645 19.000 -0.037 0.000 0.810 114 A HN 0.071 nan 8.150 nan 0.000 0.445 115 R N -0.310 120.183 120.500 -0.012 0.000 2.075 115 R HA 0.004 4.344 4.340 0.000 0.000 0.232 115 R C 1.863 178.164 176.300 0.002 0.000 1.126 115 R CA 1.288 57.385 56.100 -0.005 0.000 0.963 115 R CB -0.307 29.990 30.300 -0.005 0.000 0.858 115 R HN 0.539 nan 8.270 nan 0.000 0.435 116 L N 0.605 121.829 121.223 0.002 0.000 2.109 116 L HA -0.155 4.185 4.340 0.000 0.000 0.207 116 L C 2.423 179.303 176.870 0.017 0.000 1.086 116 L CA 0.412 55.257 54.840 0.008 0.000 0.760 116 L CB -0.380 41.682 42.059 0.006 0.000 0.910 116 L HN 0.237 nan 8.230 nan 0.000 0.437 117 L N -0.342 120.887 121.223 0.010 0.000 2.056 117 L HA -0.149 4.192 4.340 0.000 0.000 0.207 117 L C 2.419 179.310 176.870 0.034 0.000 1.078 117 L CA 1.954 56.804 54.840 0.016 0.000 0.749 117 L CB -0.666 41.389 42.059 -0.006 0.000 0.901 117 L HN 0.093 nan 8.230 nan 0.000 0.433 118 T N -0.976 113.590 114.554 0.020 0.000 2.867 118 T HA -0.223 4.127 4.350 0.000 0.000 0.268 118 T C 1.739 176.488 174.700 0.082 0.000 1.057 118 T CA 1.580 63.705 62.100 0.040 0.000 1.136 118 T CB -0.092 68.784 68.868 0.014 0.000 0.874 118 T HN 0.488 nan 8.240 nan 0.000 0.466 119 Q N 0.849 120.680 119.800 0.052 0.000 2.046 119 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 119 Q C 2.520 178.551 176.000 0.052 0.000 0.975 119 Q CA 1.116 56.945 55.803 0.043 0.000 0.836 119 Q CB -0.071 28.680 28.738 0.023 0.000 0.896 119 Q HN 0.360 nan 8.270 nan 0.000 0.428 120 R N -0.428 120.107 120.500 0.059 0.000 2.103 120 R HA -0.228 4.112 4.340 0.000 0.000 0.242 120 R C 2.404 178.750 176.300 0.078 0.000 1.142 120 R CA 1.833 57.969 56.100 0.060 0.000 0.960 120 R CB -0.453 29.882 30.300 0.059 0.000 0.858 120 R HN 0.499 nan 8.270 nan 0.000 0.439 121 H N 0.028 119.099 119.070 0.002 0.000 2.462 121 H HA -0.054 4.502 4.556 0.000 0.000 0.292 121 H C 2.010 177.337 175.328 -0.001 0.000 1.049 121 H CA 1.337 57.384 56.048 -0.001 0.000 1.334 121 H CB 0.170 29.929 29.762 -0.004 0.000 1.404 121 H HN 0.202 nan 8.280 nan 0.000 0.544 122 R N 0.243 120.756 120.500 0.021 0.000 2.057 122 R HA -0.043 4.297 4.340 0.000 0.000 0.224 122 R C 2.363 178.629 176.300 -0.055 0.000 1.136 122 R CA 1.129 57.210 56.100 -0.032 0.000 0.968 122 R CB -0.012 30.306 30.300 0.029 0.000 0.863 122 R HN 0.127 nan 8.270 nan 0.000 0.433 123 V N 0.707 120.609 119.914 -0.020 0.000 2.307 123 V HA -0.039 4.081 4.120 0.000 0.000 0.245 123 V C 1.675 177.759 176.094 -0.016 0.000 1.045 123 V CA 1.528 63.820 62.300 -0.014 0.000 1.024 123 V CB -1.133 30.692 31.823 0.003 0.000 0.651 123 V HN 0.809 nan 8.190 nan 0.000 0.449 124 G N 1.184 109.975 108.800 -0.015 0.000 2.564 124 G HA2 -0.298 3.662 3.960 0.000 0.000 0.273 124 G HA3 -0.298 3.662 3.960 0.000 0.000 0.273 124 G C -0.109 174.816 174.900 0.042 0.000 1.242 124 G CA 0.655 45.749 45.100 -0.011 0.000 0.951 124 G HN 0.968 nan 8.290 nan 0.000 0.564 125 K N -1.041 119.374 120.400 0.025 0.000 2.642 125 K HA 0.602 4.922 4.320 0.000 0.000 0.290 125 K C -3.150 173.380 176.600 -0.117 0.000 1.006 125 K CA -1.189 55.130 56.287 0.055 0.000 0.869 125 K CB 1.394 33.994 32.500 0.166 0.000 1.499 125 K HN 0.660 nan 8.250 nan 0.000 0.403 126 P HA 0.104 nan 4.420 nan 0.000 0.274 126 P C 0.076 177.029 177.300 -0.577 0.000 1.237 126 P CA -0.276 62.479 63.100 -0.574 0.000 0.793 126 P CB 0.886 32.032 31.700 -0.923 0.000 0.977 127 Q N -0.044 119.541 119.800 -0.358 0.000 2.152 127 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 127 Q C 0.015 175.963 176.000 -0.085 0.000 0.985 127 Q CA 1.039 56.738 55.803 -0.173 0.000 0.863 127 Q CB -0.474 28.205 28.738 -0.099 0.000 0.904 127 Q HN 0.473 nan 8.270 nan 0.000 0.422 128 F N 0.355 120.213 119.950 -0.154 0.000 3.074 128 F HA -0.226 4.301 4.527 0.000 0.000 0.287 128 F C -0.219 175.625 175.800 0.074 0.000 0.932 128 F CA -0.462 57.402 58.000 -0.226 0.000 0.995 128 F CB -1.387 37.334 39.000 -0.464 0.000 0.966 128 F HN 0.139 nan 8.300 nan 0.000 0.721 129 N N 0.960 119.823 118.700 0.272 0.000 2.508 129 N HA 0.304 5.044 4.740 0.000 0.000 0.285 129 N C 0.326 176.077 175.510 0.402 0.000 1.144 129 N CA -0.727 52.448 53.050 0.208 0.000 0.978 129 N CB 0.831 39.203 38.487 -0.191 0.000 1.180 129 N HN 0.293 nan 8.380 nan 0.000 0.484 130 R N 1.061 121.691 120.500 0.217 0.000 2.585 130 R HA -0.085 4.255 4.340 0.000 0.000 0.275 130 R C 0.301 176.702 176.300 0.168 0.000 1.018 130 R CA -0.097 56.026 56.100 0.038 0.000 1.072 130 R CB 0.362 30.628 30.300 -0.056 0.000 0.953 130 R HN 0.572 nan 8.270 nan 0.000 0.419 131 Q N 3.424 123.247 119.800 0.038 0.000 2.283 131 Q HA -0.118 4.222 4.340 0.000 0.000 0.301 131 Q C -0.720 175.330 176.000 0.084 0.000 1.063 131 Q CA 0.289 56.153 55.803 0.102 0.000 0.952 131 Q CB 0.566 29.319 28.738 0.025 0.000 1.166 131 Q HN 0.723 nan 8.270 nan 0.000 0.381 132 D N 0.637 121.101 120.400 0.107 0.000 3.079 132 D HA -0.269 4.371 4.640 0.000 0.000 0.214 132 D C 0.933 177.110 176.300 -0.206 0.000 1.145 132 D CA 1.568 55.484 54.000 -0.140 0.000 0.958 132 D CB -1.494 39.222 40.800 -0.140 0.000 1.117 132 D HN 0.982 nan 8.370 nan 0.000 0.416 133 H N 0.294 119.383 119.070 0.031 0.000 2.422 133 H HA -0.185 4.371 4.556 0.000 0.000 0.298 133 H C 1.813 177.154 175.328 0.021 0.000 1.098 133 H CA 2.069 58.133 56.048 0.026 0.000 1.315 133 H CB -0.672 29.137 29.762 0.078 0.000 1.382 133 H HN 0.665 nan 8.280 nan 0.000 0.523 134 H N 0.421 118.967 119.070 -0.872 0.000 2.502 134 H HA 0.168 4.724 4.556 0.000 0.000 0.283 134 H C 1.763 176.961 175.328 -0.216 0.000 1.015 134 H CA 0.588 56.316 56.048 -0.534 0.000 1.298 134 H CB -0.008 29.432 29.762 -0.538 0.000 1.411 134 H HN 0.264 nan 8.280 nan 0.000 0.556 135 K N -0.407 119.569 120.400 -0.708 0.000 2.418 135 K HA 0.079 4.400 4.320 0.000 0.000 0.195 135 K C -0.062 176.415 176.600 -0.205 0.000 1.035 135 K CA 0.359 56.392 56.287 -0.423 0.000 1.003 135 K CB 0.441 32.675 32.500 -0.445 0.000 0.793 135 K HN 0.013 nan 8.250 nan 0.000 0.494 136 K N 0.415 120.719 120.400 -0.160 0.000 2.581 136 K HA 0.177 4.497 4.320 0.000 0.000 0.249 136 K C -0.256 176.321 176.600 -0.038 0.000 0.966 136 K CA -0.229 56.009 56.287 -0.082 0.000 0.811 136 K CB 1.211 33.666 32.500 -0.075 0.000 1.223 136 K HN -0.268 nan 8.250 nan 0.000 0.438 137 K N 1.532 121.920 120.400 -0.021 0.000 2.152 137 K HA -0.194 4.126 4.320 0.000 0.000 0.206 137 K C 1.271 177.876 176.600 0.009 0.000 1.048 137 K CA 1.702 57.991 56.287 0.003 0.000 0.933 137 K CB 0.070 32.572 32.500 0.004 0.000 0.721 137 K HN 0.518 nan 8.250 nan 0.000 0.447 138 R N 0.344 120.842 120.500 -0.003 0.000 2.307 138 R HA 0.030 4.370 4.340 0.000 0.000 0.199 138 R C -0.032 176.268 176.300 0.001 0.000 1.000 138 R CA 0.338 56.436 56.100 -0.002 0.000 1.023 138 R CB 0.070 30.364 30.300 -0.010 0.000 0.908 138 R HN -0.158 nan 8.270 nan 0.000 0.473 139 V N 2.912 122.830 119.914 0.006 0.000 2.311 139 V HA 0.158 4.278 4.120 0.000 0.000 0.275 139 V C 0.289 176.420 176.094 0.062 0.000 1.022 139 V CA -0.716 61.594 62.300 0.017 0.000 0.830 139 V CB 1.106 32.930 31.823 0.002 0.000 1.012 139 V HN 0.439 nan 8.190 nan 0.000 0.452 140 S N 2.996 118.724 115.700 0.046 0.000 2.600 140 S HA 0.089 4.559 4.470 0.000 0.000 0.265 140 S C 1.291 175.925 174.600 0.057 0.000 1.325 140 S CA 0.345 58.578 58.200 0.055 0.000 1.002 140 S CB 1.247 64.463 63.200 0.026 0.000 0.921 140 S HN 0.625 nan 8.310 nan 0.000 0.554 141 T N 1.096 115.652 114.554 0.003 0.000 2.962 141 T HA 0.016 4.366 4.350 0.000 0.000 0.270 141 T C 1.007 175.679 174.700 -0.047 0.000 1.088 141 T CA 1.028 63.039 62.100 -0.148 0.000 1.127 141 T CB -0.617 68.126 68.868 -0.209 0.000 0.883 141 T HN 0.738 nan 8.240 nan 0.000 0.493 142 S N 1.575 117.279 115.700 0.006 0.000 2.575 142 S HA -0.016 4.454 4.470 0.000 0.000 0.295 142 S C -0.207 174.440 174.600 0.077 0.000 1.267 142 S CA -0.629 57.600 58.200 0.049 0.000 1.074 142 S CB -0.077 63.140 63.200 0.029 0.000 0.829 142 S HN 0.511 nan 8.310 nan 0.000 0.497 143 W N 7.064 128.351 121.300 -0.020 0.000 2.322 143 W HA 0.210 4.870 4.660 0.000 0.000 0.328 143 W C -0.393 176.119 176.519 -0.011 0.000 1.395 143 W CA -0.352 56.986 57.345 -0.011 0.000 1.267 143 W CB 0.321 29.766 29.460 -0.025 0.000 1.259 143 W HN 0.574 nan 8.180 nan 0.000 0.560 144 R N 5.368 125.259 120.500 -1.014 0.000 2.575 144 R HA 0.177 4.517 4.340 0.000 0.000 0.293 144 R C -0.387 175.203 176.300 -1.183 0.000 0.983 144 R CA -1.122 54.509 56.100 -0.781 0.000 0.887 144 R CB 1.974 32.032 30.300 -0.403 0.000 1.184 144 R HN 0.532 nan 8.270 nan 0.000 0.445 145 K N 4.413 124.447 120.400 -0.610 0.000 2.472 145 K HA 0.073 4.393 4.320 0.000 0.000 0.280 145 K C -1.868 174.570 176.600 -0.270 0.000 1.028 145 K CA -0.919 55.202 56.287 -0.277 0.000 1.045 145 K CB 0.445 32.944 32.500 -0.001 0.000 0.902 145 K HN 0.232 nan 8.250 nan 0.000 0.478 146 P HA 0.025 nan 4.420 nan 0.000 0.271 146 P C -0.519 176.749 177.300 -0.054 0.000 1.233 146 P CA -0.016 63.010 63.100 -0.124 0.000 0.764 146 P CB 0.887 32.564 31.700 -0.038 0.000 0.825 147 R N 2.253 122.716 120.500 -0.061 0.000 2.254 147 R HA 0.126 4.466 4.340 0.000 0.000 0.193 147 R C 1.362 177.650 176.300 -0.019 0.000 0.929 147 R CA 0.090 56.171 56.100 -0.033 0.000 1.038 147 R CB -0.352 29.924 30.300 -0.041 0.000 1.009 147 R HN 0.536 nan 8.270 nan 0.000 0.512 148 G N 2.007 110.793 108.800 -0.023 0.000 2.287 148 G HA2 -0.109 3.851 3.960 0.000 0.000 0.235 148 G HA3 -0.109 3.851 3.960 0.000 0.000 0.235 148 G C 0.760 175.659 174.900 -0.002 0.000 1.258 148 G CA -0.237 44.855 45.100 -0.013 0.000 0.884 148 G HN 0.117 nan 8.290 nan 0.000 0.518 149 Q N 1.422 121.222 119.800 -0.001 0.000 2.170 149 Q HA -0.073 4.267 4.340 0.000 0.000 0.203 149 Q C 2.413 178.418 176.000 0.008 0.000 0.976 149 Q CA 1.157 56.963 55.803 0.005 0.000 0.858 149 Q CB -0.073 28.667 28.738 0.003 0.000 0.907 149 Q HN 0.709 nan 8.270 nan 0.000 0.433 150 L N 0.156 121.382 121.223 0.005 0.000 2.640 150 L HA 0.171 4.511 4.340 0.000 0.000 0.230 150 L C 0.910 177.787 176.870 0.011 0.000 1.123 150 L CA -0.363 54.481 54.840 0.008 0.000 0.900 150 L CB 0.302 42.364 42.059 0.005 0.000 1.146 150 L HN -0.108 nan 8.230 nan 0.000 0.484 151 S N 0.913 116.619 115.700 0.010 0.000 2.673 151 S HA -0.067 4.403 4.470 0.000 0.000 0.308 151 S C 1.482 176.099 174.600 0.028 0.000 1.246 151 S CA -0.233 57.976 58.200 0.014 0.000 1.077 151 S CB 0.394 63.600 63.200 0.010 0.000 0.814 151 S HN 0.160 nan 8.310 nan 0.000 0.503 152 K N 4.265 124.683 120.400 0.030 0.000 2.057 152 K HA -0.145 4.175 4.320 0.000 0.000 0.207 152 K C 2.108 178.742 176.600 0.056 0.000 1.049 152 K CA 1.579 57.889 56.287 0.039 0.000 0.931 152 K CB -0.568 31.954 32.500 0.037 0.000 0.714 152 K HN 0.864 nan 8.250 nan 0.000 0.440 153 Q N 0.920 120.761 119.800 0.068 0.000 2.119 153 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 153 Q C 2.290 178.356 176.000 0.110 0.000 0.972 153 Q CA 1.078 56.942 55.803 0.102 0.000 0.847 153 Q CB 0.078 28.892 28.738 0.127 0.000 0.903 153 Q HN 0.155 nan 8.270 nan 0.000 0.433 154 R N 0.185 120.736 120.500 0.084 0.000 2.081 154 R HA -0.097 4.243 4.340 0.000 0.000 0.235 154 R C 1.959 178.304 176.300 0.075 0.000 1.131 154 R CA 1.448 57.597 56.100 0.082 0.000 0.960 154 R CB 0.043 30.373 30.300 0.050 0.000 0.856 154 R HN 0.219 nan 8.270 nan 0.000 0.436 155 R N -1.111 119.426 120.500 0.060 0.000 2.307 155 R HA 0.038 4.378 4.340 0.000 0.000 0.199 155 R C 0.946 177.282 176.300 0.060 0.000 1.000 155 R CA 0.618 56.749 56.100 0.052 0.000 1.023 155 R CB 0.267 30.590 30.300 0.040 0.000 0.908 155 R HN 0.488 nan 8.270 nan 0.000 0.473 156 G N 1.280 110.124 108.800 0.074 0.000 2.149 156 G HA2 -0.255 3.705 3.960 0.000 0.000 0.235 156 G HA3 -0.255 3.705 3.960 0.000 0.000 0.235 156 G C -0.072 174.866 174.900 0.064 0.000 1.018 156 G CA -0.395 44.752 45.100 0.079 0.000 0.728 156 G HN 0.117 nan 8.290 nan 0.000 0.508 157 I N 0.814 121.418 120.570 0.056 0.000 2.683 157 I HA 0.153 4.324 4.170 0.000 0.000 0.286 157 I C 1.199 177.343 176.117 0.045 0.000 1.175 157 I CA 0.179 61.506 61.300 0.044 0.000 1.429 157 I CB 0.805 38.828 38.000 0.038 0.000 1.371 157 I HN 0.209 nan 8.210 nan 0.000 0.569 158 K N 5.008 125.430 120.400 0.037 0.000 2.447 158 K HA 0.273 4.593 4.320 0.000 0.000 0.281 158 K C 0.995 177.611 176.600 0.027 0.000 1.031 158 K CA 0.963 57.269 56.287 0.032 0.000 1.019 158 K CB 0.033 32.548 32.500 0.025 0.000 0.918 158 K HN 0.902 nan 8.250 nan 0.000 0.476 159 G N 3.934 112.749 108.800 0.025 0.000 2.238 159 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 159 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 159 G C 0.550 175.465 174.900 0.026 0.000 0.996 159 G CA -0.288 44.822 45.100 0.017 0.000 0.632 159 G HN 0.593 nan 8.290 nan 0.000 0.503 160 K N 1.484 121.911 120.400 0.044 0.000 2.458 160 K HA 0.447 4.767 4.320 0.000 0.000 0.194 160 K C 1.199 177.849 176.600 0.085 0.000 1.024 160 K CA 0.788 57.114 56.287 0.065 0.000 1.108 160 K CB -0.006 32.537 32.500 0.072 0.000 0.846 160 K HN 1.742 nan 8.250 nan 0.000 0.518 161 G N 1.940 110.774 108.800 0.056 0.000 2.722 161 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 161 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 161 G C -0.968 173.970 174.900 0.064 0.000 1.282 161 G CA -0.854 44.272 45.100 0.043 0.000 0.817 161 G HN 0.158 nan 8.290 nan 0.000 0.605 162 D N 0.247 120.627 120.400 -0.035 0.000 2.362 162 D HA 0.450 5.090 4.640 0.000 0.000 0.242 162 D C 0.595 176.953 176.300 0.097 0.000 1.132 162 D CA 0.712 54.713 54.000 0.001 0.000 0.907 162 D CB 1.332 42.024 40.800 -0.180 0.000 1.195 162 D HN 0.375 nan 8.370 nan 0.000 0.429 163 T N 0.761 115.419 114.554 0.174 0.000 2.824 163 T HA 0.230 4.580 4.350 0.000 0.000 0.280 163 T C 0.036 174.699 174.700 -0.061 0.000 0.995 163 T CA -0.673 61.531 62.100 0.172 0.000 1.009 163 T CB 0.995 70.028 68.868 0.275 0.000 0.955 163 T HN 0.009 nan 8.240 nan 0.000 0.452 164 V N 5.709 125.292 119.914 -0.552 0.000 2.584 164 V HA 0.112 4.232 4.120 0.000 0.000 0.303 164 V C 0.450 176.394 176.094 -0.250 0.000 1.035 164 V CA 0.839 62.646 62.300 -0.822 0.000 1.172 164 V CB -0.160 31.018 31.823 -1.075 0.000 0.896 164 V HN 0.861 nan 8.190 nan 0.000 0.486 165 E N 2.488 122.631 120.200 -0.095 0.000 2.413 165 E HA 0.585 4.935 4.350 0.000 0.000 0.277 165 E C 0.581 177.243 176.600 0.104 0.000 0.958 165 E CA -0.354 56.104 56.400 0.096 0.000 0.779 165 E CB 1.861 31.712 29.700 0.250 0.000 1.278 165 E HN 0.513 nan 8.360 nan 0.000 0.456 166 A N 1.347 124.198 122.820 0.051 0.000 2.019 166 A HA -0.093 4.227 4.320 0.000 0.000 0.219 166 A C 1.918 179.527 177.584 0.042 0.000 1.164 166 A CA 1.898 53.953 52.037 0.030 0.000 0.644 166 A CB -0.939 18.068 19.000 0.011 0.000 0.805 166 A HN 0.726 nan 8.150 nan 0.000 0.449 167 G N -1.444 107.376 108.800 0.033 0.000 2.479 167 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 167 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 167 G C 1.096 175.918 174.900 -0.131 0.000 1.115 167 G CA 0.950 46.005 45.100 -0.075 0.000 0.757 167 G HN 0.504 nan 8.290 nan 0.000 0.560 168 F N 0.687 120.636 119.950 -0.002 0.000 2.797 168 F HA 0.295 4.822 4.527 0.000 0.000 0.302 168 F C 1.516 177.318 175.800 0.004 0.000 1.130 168 F CA -0.282 57.736 58.000 0.029 0.000 1.387 168 F CB 0.210 39.268 39.000 0.097 0.000 1.107 168 F HN -0.184 nan 8.300 nan 0.000 0.577 169 R N 1.323 121.894 120.500 0.118 0.000 2.698 169 R HA 0.040 4.380 4.340 0.000 0.000 0.266 169 R C 0.765 177.096 176.300 0.051 0.000 1.026 169 R CA 0.149 56.285 56.100 0.061 0.000 1.102 169 R CB 0.258 30.573 30.300 0.025 0.000 0.978 169 R HN 0.202 nan 8.270 nan 0.000 0.436 170 S N 2.716 118.443 115.700 0.045 0.000 2.624 170 S HA 0.362 4.832 4.470 0.000 0.000 0.263 170 S C -2.292 172.322 174.600 0.023 0.000 1.287 170 S CA -1.247 56.975 58.200 0.038 0.000 0.990 170 S CB 0.575 63.798 63.200 0.038 0.000 0.950 170 S HN 0.296 nan 8.310 nan 0.000 0.561 171 P HA 0.250 nan 4.420 nan 0.000 0.271 171 P C 0.728 178.036 177.300 0.013 0.000 1.220 171 P CA -0.188 62.920 63.100 0.013 0.000 0.768 171 P CB 0.317 32.024 31.700 0.012 0.000 0.848 172 T N 2.705 117.265 114.554 0.010 0.000 2.653 172 T HA -0.258 4.092 4.350 0.000 0.000 0.268 172 T C 1.722 176.429 174.700 0.011 0.000 1.035 172 T CA 2.227 64.333 62.100 0.010 0.000 1.154 172 T CB -0.640 68.231 68.868 0.007 0.000 0.862 172 T HN 0.489 nan 8.240 nan 0.000 0.441 173 A N -0.369 122.456 122.820 0.009 0.000 2.178 173 A HA 0.091 4.411 4.320 0.000 0.000 0.218 173 A C 2.160 179.751 177.584 0.011 0.000 1.157 173 A CA 1.079 53.121 52.037 0.008 0.000 0.689 173 A CB -0.218 18.785 19.000 0.004 0.000 0.787 173 A HN 0.414 nan 8.150 nan 0.000 0.465 174 V N -1.526 118.397 119.914 0.015 0.000 3.411 174 V HA 0.181 4.301 4.120 0.000 0.000 0.287 174 V C 0.830 176.941 176.094 0.028 0.000 1.543 174 V CA -0.276 62.036 62.300 0.020 0.000 1.028 174 V CB -0.202 31.632 31.823 0.018 0.000 0.840 174 V HN 0.570 nan 8.190 nan 0.000 0.435 175 R N 0.708 121.223 120.500 0.026 0.000 2.486 175 R HA 0.253 4.593 4.340 0.000 0.000 0.303 175 R C 1.293 177.612 176.300 0.033 0.000 0.958 175 R CA 1.481 57.598 56.100 0.028 0.000 1.077 175 R CB -0.053 30.260 30.300 0.022 0.000 0.921 175 R HN 0.549 nan 8.270 nan 0.000 0.406 176 G N 3.093 111.915 108.800 0.037 0.000 2.195 176 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 176 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 176 G C -0.014 174.924 174.900 0.064 0.000 0.984 176 G CA 0.176 45.303 45.100 0.044 0.000 0.633 176 G HN 0.582 nan 8.290 nan 0.000 0.525 177 K N 0.849 121.289 120.400 0.067 0.000 2.258 177 K HA 0.278 4.598 4.320 0.000 0.000 0.264 177 K C 0.718 177.394 176.600 0.127 0.000 1.007 177 K CA -0.588 55.760 56.287 0.101 0.000 0.941 177 K CB 0.375 32.923 32.500 0.080 0.000 0.966 177 K HN 0.404 nan 8.250 nan 0.000 0.480 178 H N 3.890 123.008 119.070 0.080 0.000 2.757 178 H HA 0.015 4.571 4.556 0.000 0.000 0.370 178 H C -1.655 173.718 175.328 0.074 0.000 1.172 178 H CA -1.263 54.835 56.048 0.084 0.000 1.426 178 H CB 1.142 30.975 29.762 0.119 0.000 1.438 178 H HN 0.422 nan 8.280 nan 0.000 0.612 179 P HA -0.169 nan 4.420 nan 0.000 0.221 179 P C 1.342 178.674 177.300 0.053 0.000 1.145 179 P CA 1.579 64.620 63.100 -0.098 0.000 0.795 179 P CB 0.064 31.662 31.700 -0.170 0.000 0.775 180 S N -1.307 114.575 115.700 0.303 0.000 2.453 180 S HA 0.118 4.588 4.470 0.000 0.000 0.231 180 S C 1.811 176.457 174.600 0.076 0.000 1.005 180 S CA 1.244 59.595 58.200 0.252 0.000 0.949 180 S CB -1.089 62.373 63.200 0.435 0.000 0.774 180 S HN 0.322 nan 8.310 nan 0.000 0.510 181 G N -0.224 108.637 108.800 0.103 0.000 2.231 181 G HA2 -0.156 3.804 3.960 0.000 0.000 0.206 181 G HA3 -0.156 3.804 3.960 0.000 0.000 0.206 181 G C -0.019 174.867 174.900 -0.023 0.000 0.996 181 G CA -0.316 44.772 45.100 -0.021 0.000 0.645 181 G HN 0.473 nan 8.290 nan 0.000 0.498 182 F N 2.171 122.156 119.950 0.059 0.000 2.459 182 F HA 0.452 4.979 4.527 0.000 0.000 0.346 182 F C 1.008 176.831 175.800 0.037 0.000 1.128 182 F CA -0.132 57.879 58.000 0.018 0.000 1.268 182 F CB 0.665 39.638 39.000 -0.046 0.000 1.161 182 F HN -0.081 nan 8.300 nan 0.000 0.583 183 E N 2.728 123.084 120.200 0.260 0.000 2.301 183 E HA 0.149 4.499 4.350 0.000 0.000 0.275 183 E C -0.505 176.168 176.600 0.120 0.000 1.030 183 E CA -0.335 56.156 56.400 0.151 0.000 0.852 183 E CB 1.147 30.909 29.700 0.103 0.000 1.060 183 E HN 0.581 nan 8.360 nan 0.000 0.401 184 E N 0.931 121.181 120.200 0.083 0.000 2.313 184 E HA 0.348 4.698 4.350 0.000 0.000 0.272 184 E C -0.727 175.877 176.600 0.007 0.000 1.038 184 E CA -0.597 55.820 56.400 0.029 0.000 0.863 184 E CB 1.691 31.416 29.700 0.041 0.000 1.060 184 E HN 0.081 nan 8.360 nan 0.000 0.402 185 V N 3.072 122.968 119.914 -0.030 0.000 2.443 185 V HA 0.236 4.356 4.120 0.000 0.000 0.293 185 V C -0.221 175.836 176.094 -0.061 0.000 1.021 185 V CA -0.851 61.429 62.300 -0.032 0.000 0.848 185 V CB 1.471 33.273 31.823 -0.035 0.000 0.998 185 V HN 0.542 nan 8.190 nan 0.000 0.424 186 R N 3.395 123.861 120.500 -0.056 0.000 2.370 186 R HA 0.503 4.843 4.340 0.000 0.000 0.309 186 R C -0.904 175.288 176.300 -0.180 0.000 1.059 186 R CA 0.208 56.236 56.100 -0.120 0.000 0.981 186 R CB 1.058 31.317 30.300 -0.070 0.000 0.972 186 R HN 0.541 nan 8.270 nan 0.000 0.437 187 V N 6.036 125.788 119.914 -0.271 0.000 2.487 187 V HA 0.338 4.458 4.120 0.000 0.000 0.298 187 V C -0.199 175.680 176.094 -0.358 0.000 1.028 187 V CA -0.343 61.820 62.300 -0.228 0.000 0.860 187 V CB 1.716 33.468 31.823 -0.117 0.000 0.991 187 V HN 1.005 nan 8.190 nan 0.000 0.427 188 H N 5.916 124.980 119.070 -0.010 0.000 2.750 188 H HA 0.304 4.860 4.556 0.000 0.000 0.263 188 H C 0.431 175.754 175.328 -0.009 0.000 0.964 188 H CA 0.545 56.589 56.048 -0.008 0.000 1.205 188 H CB 0.740 30.500 29.762 -0.005 0.000 1.454 188 H HN 0.821 nan 8.280 nan 0.000 0.503 189 N N -0.993 117.757 118.700 0.084 0.000 3.277 189 N HA 0.032 4.772 4.740 0.000 0.000 0.278 189 N C 0.412 175.932 175.510 0.017 0.000 1.544 189 N CA -0.495 52.581 53.050 0.044 0.000 0.869 189 N CB 1.835 40.352 38.487 0.049 0.000 1.584 189 N HN -0.263 nan 8.380 nan 0.000 0.564 190 V N 0.685 120.604 119.914 0.009 0.000 2.343 190 V HA -0.206 3.914 4.120 0.000 0.000 0.247 190 V C 1.298 177.393 176.094 0.001 0.000 1.051 190 V CA 2.092 64.391 62.300 -0.001 0.000 1.036 190 V CB -0.913 30.908 31.823 -0.003 0.000 0.654 190 V HN 0.639 nan 8.190 nan 0.000 0.451 191 D N -0.042 120.363 120.400 0.009 0.000 2.309 191 D HA -0.133 4.507 4.640 0.000 0.000 0.212 191 D C 1.656 177.963 176.300 0.013 0.000 0.968 191 D CA 0.852 54.857 54.000 0.010 0.000 0.882 191 D CB -0.269 40.538 40.800 0.012 0.000 0.918 191 D HN 0.404 nan 8.370 nan 0.000 0.503 192 D N -0.549 119.862 120.400 0.018 0.000 2.347 192 D HA 0.014 4.654 4.640 0.000 0.000 0.215 192 D C 1.848 178.147 176.300 -0.001 0.000 0.976 192 D CA 0.186 54.198 54.000 0.020 0.000 0.884 192 D CB 0.107 40.929 40.800 0.037 0.000 0.915 192 D HN 0.281 nan 8.370 nan 0.000 0.526 193 L N 0.331 121.548 121.223 -0.009 0.000 2.395 193 L HA 0.052 4.392 4.340 0.000 0.000 0.218 193 L C 1.129 177.992 176.870 -0.012 0.000 1.130 193 L CA 0.199 55.027 54.840 -0.019 0.000 0.826 193 L CB -0.061 41.983 42.059 -0.025 0.000 0.941 193 L HN -0.088 nan 8.230 nan 0.000 0.451 194 E N 0.361 120.558 120.200 -0.005 0.000 2.366 194 E HA 0.203 4.553 4.350 0.000 0.000 0.266 194 E C 0.992 177.592 176.600 0.001 0.000 1.015 194 E CA 0.701 57.100 56.400 -0.002 0.000 0.906 194 E CB 0.435 30.136 29.700 0.001 0.000 0.979 194 E HN 0.274 nan 8.360 nan 0.000 0.443 195 G N 2.831 111.631 108.800 0.001 0.000 2.175 195 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 195 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 195 G C 0.066 174.969 174.900 0.005 0.000 0.982 195 G CA 0.081 45.183 45.100 0.004 0.000 0.641 195 G HN 0.508 nan 8.290 nan 0.000 0.527 196 V N 1.524 121.438 119.914 -0.000 0.000 2.461 196 V HA 0.475 4.595 4.120 0.000 0.000 0.275 196 V C 0.142 176.239 176.094 0.005 0.000 1.047 196 V CA -0.245 62.054 62.300 -0.001 0.000 0.955 196 V CB 1.737 33.549 31.823 -0.018 0.000 0.988 196 V HN 0.333 nan 8.190 nan 0.000 0.471 197 D N 3.994 124.406 120.400 0.020 0.000 2.380 197 D HA 0.279 4.919 4.640 0.000 0.000 0.230 197 D C 1.217 177.551 176.300 0.058 0.000 1.154 197 D CA -0.051 53.970 54.000 0.035 0.000 0.859 197 D CB 1.497 42.322 40.800 0.041 0.000 1.045 197 D HN 0.595 nan 8.370 nan 0.000 0.495 198 G N 3.166 111.992 108.800 0.045 0.000 2.586 198 G HA2 -0.201 3.760 3.960 0.000 0.000 0.215 198 G HA3 -0.201 3.760 3.960 0.000 0.000 0.215 198 G C 1.036 176.047 174.900 0.185 0.000 1.128 198 G CA 0.126 45.264 45.100 0.062 0.000 0.774 198 G HN 0.452 nan 8.290 nan 0.000 0.543 199 D N -0.611 119.880 120.400 0.152 0.000 2.240 199 D HA 0.031 4.672 4.640 0.000 0.000 0.206 199 D C 2.203 178.589 176.300 0.143 0.000 0.963 199 D CA 0.875 54.958 54.000 0.138 0.000 0.863 199 D CB 0.346 41.181 40.800 0.058 0.000 0.973 199 D HN 0.188 nan 8.370 nan 0.000 0.501 200 T N -0.127 114.530 114.554 0.171 0.000 2.999 200 T HA 0.131 4.481 4.350 0.000 0.000 0.247 200 T C 0.405 175.296 174.700 0.319 0.000 1.012 200 T CA 0.051 62.234 62.100 0.138 0.000 1.048 200 T CB 1.221 70.130 68.868 0.069 0.000 1.020 200 T HN 0.005 nan 8.240 nan 0.000 0.478 201 E N 0.480 120.868 120.200 0.314 0.000 2.235 201 E HA 0.743 5.093 4.350 0.000 0.000 0.265 201 E C -1.039 175.532 176.600 -0.048 0.000 0.940 201 E CA -0.837 55.694 56.400 0.218 0.000 0.819 201 E CB 2.159 31.902 29.700 0.072 0.000 1.206 201 E HN 0.243 nan 8.360 nan 0.000 0.409 202 A N 1.384 124.040 122.820 -0.274 0.000 2.401 202 A HA 0.607 4.927 4.320 0.000 0.000 0.310 202 A C -1.163 176.245 177.584 -0.293 0.000 1.075 202 A CA -0.630 51.047 52.037 -0.600 0.000 0.746 202 A CB 1.697 20.099 19.000 -0.997 0.000 1.277 202 A HN 0.374 nan 8.150 nan 0.000 0.425 203 V N 1.459 121.215 119.914 -0.263 0.000 2.547 203 V HA 0.645 4.765 4.120 0.000 0.000 0.299 203 V C 0.037 176.036 176.094 -0.159 0.000 1.040 203 V CA -0.641 61.557 62.300 -0.170 0.000 0.913 203 V CB 1.617 33.358 31.823 -0.137 0.000 0.992 203 V HN 0.898 nan 8.190 nan 0.000 0.449 204 R N 5.431 125.856 120.500 -0.126 0.000 2.388 204 R HA 0.530 4.870 4.340 0.000 0.000 0.314 204 R C -0.953 175.274 176.300 -0.122 0.000 0.959 204 R CA -0.592 55.443 56.100 -0.107 0.000 0.851 204 R CB 1.016 31.270 30.300 -0.075 0.000 1.168 204 R HN 0.711 nan 8.270 nan 0.000 0.472 205 I N 4.088 124.594 120.570 -0.106 0.000 2.533 205 I HA 0.134 4.304 4.170 0.000 0.000 0.284 205 I C 0.917 176.969 176.117 -0.109 0.000 1.109 205 I CA -0.158 61.073 61.300 -0.114 0.000 1.412 205 I CB 1.267 39.223 38.000 -0.074 0.000 1.396 205 I HN 0.681 nan 8.210 nan 0.000 0.543 206 A N 4.868 127.583 122.820 -0.175 0.000 2.561 206 A HA 0.058 4.378 4.320 0.000 0.000 0.234 206 A C 1.525 179.095 177.584 -0.023 0.000 1.055 206 A CA 0.386 52.357 52.037 -0.111 0.000 0.756 206 A CB 0.182 19.110 19.000 -0.119 0.000 0.986 206 A HN 0.946 nan 8.150 nan 0.000 0.505 207 S N 2.214 117.916 115.700 0.003 0.000 2.383 207 S HA -0.217 4.253 4.470 0.000 0.000 0.229 207 S C 1.534 176.150 174.600 0.025 0.000 1.030 207 S CA 1.632 59.841 58.200 0.015 0.000 1.002 207 S CB -0.372 62.840 63.200 0.019 0.000 0.829 207 S HN 0.759 nan 8.310 nan 0.000 0.467 208 K N 0.939 121.364 120.400 0.042 0.000 2.209 208 K HA 0.064 4.384 4.320 0.000 0.000 0.204 208 K C 0.158 176.782 176.600 0.041 0.000 1.048 208 K CA 0.577 56.891 56.287 0.045 0.000 0.940 208 K CB -0.506 32.030 32.500 0.061 0.000 0.729 208 K HN 0.274 nan 8.250 nan 0.000 0.451 209 V N 2.224 122.164 119.914 0.043 0.000 2.557 209 V HA -0.019 4.101 4.120 0.000 0.000 0.301 209 V C 1.084 177.190 176.094 0.020 0.000 1.026 209 V CA -0.047 62.273 62.300 0.033 0.000 1.137 209 V CB 0.432 32.268 31.823 0.023 0.000 0.917 209 V HN 0.285 nan 8.190 nan 0.000 0.484 210 G N 3.363 112.174 108.800 0.018 0.000 2.634 210 G HA2 0.407 4.367 3.960 0.000 0.000 0.255 210 G HA3 0.407 4.367 3.960 0.000 0.000 0.255 210 G C 1.079 175.985 174.900 0.009 0.000 1.205 210 G CA -0.025 45.083 45.100 0.013 0.000 0.884 210 G HN 1.027 nan 8.290 nan 0.000 0.549 211 A N 0.265 123.090 122.820 0.009 0.000 1.940 211 A HA -0.109 4.211 4.320 0.000 0.000 0.219 211 A C 2.337 179.923 177.584 0.003 0.000 1.176 211 A CA 1.926 53.967 52.037 0.007 0.000 0.631 211 A CB -0.419 18.586 19.000 0.009 0.000 0.814 211 A HN 0.697 nan 8.150 nan 0.000 0.446 212 R N -0.234 120.268 120.500 0.004 0.000 2.075 212 R HA -0.161 4.179 4.340 0.000 0.000 0.230 212 R C 2.286 178.587 176.300 0.000 0.000 1.140 212 R CA 2.000 58.101 56.100 0.002 0.000 0.928 212 R CB -0.366 29.936 30.300 0.003 0.000 0.834 212 R HN 0.479 nan 8.270 nan 0.000 0.429 213 K N 0.165 120.567 120.400 0.003 0.000 2.097 213 K HA -0.147 4.173 4.320 0.000 0.000 0.206 213 K C 2.279 178.877 176.600 -0.003 0.000 1.049 213 K CA 1.431 57.720 56.287 0.002 0.000 0.933 213 K CB 0.020 32.526 32.500 0.009 0.000 0.717 213 K HN 0.170 nan 8.250 nan 0.000 0.442 214 R N 0.367 120.864 120.500 -0.005 0.000 2.096 214 R HA -0.160 4.180 4.340 0.000 0.000 0.235 214 R C 2.263 178.551 176.300 -0.019 0.000 1.127 214 R CA 1.687 57.779 56.100 -0.013 0.000 0.968 214 R CB -0.147 30.147 30.300 -0.010 0.000 0.861 214 R HN 0.369 nan 8.270 nan 0.000 0.440 215 E N 0.715 120.907 120.200 -0.014 0.000 2.058 215 E HA -0.227 4.123 4.350 0.000 0.000 0.194 215 E C 1.992 178.580 176.600 -0.020 0.000 0.997 215 E CA 1.270 57.659 56.400 -0.018 0.000 0.801 215 E CB 0.144 29.837 29.700 -0.012 0.000 0.746 215 E HN 0.268 nan 8.360 nan 0.000 0.450 216 R N 0.086 120.577 120.500 -0.015 0.000 2.062 216 R HA -0.094 4.246 4.340 0.000 0.000 0.231 216 R C 2.593 178.881 176.300 -0.020 0.000 1.136 216 R CA 1.454 57.545 56.100 -0.015 0.000 0.948 216 R CB -0.426 29.868 30.300 -0.009 0.000 0.845 216 R HN 0.297 nan 8.270 nan 0.000 0.430 217 I N 1.098 121.655 120.570 -0.021 0.000 2.208 217 I HA -0.285 3.885 4.170 0.000 0.000 0.245 217 I C 2.163 178.256 176.117 -0.040 0.000 1.097 217 I CA 1.527 62.810 61.300 -0.028 0.000 1.363 217 I CB -0.318 37.664 38.000 -0.030 0.000 1.051 217 I HN 0.265 nan 8.210 nan 0.000 0.413 218 E N 0.666 120.840 120.200 -0.042 0.000 2.072 218 E HA -0.253 4.097 4.350 0.000 0.000 0.191 218 E C 2.086 178.656 176.600 -0.049 0.000 0.985 218 E CA 1.508 57.876 56.400 -0.053 0.000 0.801 218 E CB -0.093 29.573 29.700 -0.057 0.000 0.750 218 E HN 0.640 nan 8.360 nan 0.000 0.452 219 E N 0.930 121.107 120.200 -0.039 0.000 2.106 219 E HA -0.220 4.130 4.350 0.000 0.000 0.192 219 E C 1.831 178.412 176.600 -0.032 0.000 0.984 219 E CA 1.070 57.449 56.400 -0.034 0.000 0.806 219 E CB -0.052 29.632 29.700 -0.027 0.000 0.750 219 E HN 0.054 nan 8.360 nan 0.000 0.458 220 E N 1.003 121.185 120.200 -0.030 0.000 2.152 220 E HA -0.028 4.322 4.350 0.000 0.000 0.192 220 E C 1.932 178.512 176.600 -0.033 0.000 0.983 220 E CA 1.325 57.709 56.400 -0.027 0.000 0.818 220 E CB -0.159 29.527 29.700 -0.022 0.000 0.758 220 E HN 0.411 nan 8.360 nan 0.000 0.467 221 A N 0.507 123.301 122.820 -0.043 0.000 1.898 221 A HA -0.199 4.121 4.320 0.000 0.000 0.216 221 A C 2.139 179.690 177.584 -0.055 0.000 1.181 221 A CA 1.664 53.668 52.037 -0.055 0.000 0.620 221 A CB -0.546 18.411 19.000 -0.072 0.000 0.819 221 A HN 0.356 nan 8.150 nan 0.000 0.442 222 E N -0.074 120.094 120.200 -0.053 0.000 2.051 222 E HA -0.233 4.117 4.350 0.000 0.000 0.192 222 E C 1.132 177.711 176.600 -0.035 0.000 0.991 222 E CA 1.391 57.761 56.400 -0.049 0.000 0.799 222 E CB -0.143 29.527 29.700 -0.049 0.000 0.748 222 E HN 0.500 nan 8.360 nan 0.000 0.449 223 D N -0.097 120.286 120.400 -0.030 0.000 2.263 223 D HA -0.111 4.529 4.640 0.000 0.000 0.208 223 D C 1.328 177.617 176.300 -0.018 0.000 0.971 223 D CA 1.132 55.119 54.000 -0.021 0.000 0.867 223 D CB -0.011 40.778 40.800 -0.019 0.000 0.929 223 D HN 0.281 nan 8.370 nan 0.000 0.492 224 A N -0.311 122.496 122.820 -0.022 0.000 2.275 224 A HA 0.429 4.749 4.320 0.000 0.000 0.212 224 A C 1.622 179.196 177.584 -0.016 0.000 1.201 224 A CA 0.771 52.798 52.037 -0.018 0.000 0.843 224 A CB -0.121 18.866 19.000 -0.021 0.000 0.873 224 A HN 0.186 nan 8.150 nan 0.000 0.492 225 G N -0.385 108.403 108.800 -0.020 0.000 2.176 225 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 225 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 225 G C -0.055 174.831 174.900 -0.024 0.000 1.024 225 G CA 0.462 45.554 45.100 -0.013 0.000 0.755 225 G HN 0.522 nan 8.290 nan 0.000 0.507 226 I N -0.085 120.451 120.570 -0.056 0.000 2.377 226 I HA 0.408 4.578 4.170 0.000 0.000 0.293 226 I C 0.816 176.837 176.117 -0.160 0.000 0.987 226 I CA -1.043 60.194 61.300 -0.106 0.000 1.185 226 I CB 1.567 39.507 38.000 -0.101 0.000 1.341 226 I HN 0.175 nan 8.210 nan 0.000 0.455 227 R N 5.224 125.560 120.500 -0.273 0.000 2.390 227 R HA 0.460 4.800 4.340 0.000 0.000 0.291 227 R C -1.285 174.834 176.300 -0.302 0.000 1.070 227 R CA -0.360 55.559 56.100 -0.303 0.000 1.014 227 R CB 1.112 31.144 30.300 -0.447 0.000 1.007 227 R HN 0.471 nan 8.270 nan 0.000 0.466 228 V N 7.508 127.292 119.914 -0.215 0.000 2.333 228 V HA 0.090 4.210 4.120 0.000 0.000 0.274 228 V C 1.370 177.360 176.094 -0.173 0.000 1.028 228 V CA -0.358 61.833 62.300 -0.181 0.000 0.851 228 V CB 1.334 33.078 31.823 -0.132 0.000 1.000 228 V HN 0.900 nan 8.190 nan 0.000 0.456 229 L N 3.618 124.724 121.223 -0.195 0.000 2.079 229 L HA -0.100 4.240 4.340 0.000 0.000 0.210 229 L C 1.255 178.092 176.870 -0.056 0.000 1.081 229 L CA 1.234 55.977 54.840 -0.162 0.000 0.752 229 L CB -0.152 41.790 42.059 -0.195 0.000 0.896 229 L HN 0.883 nan 8.230 nan 0.000 0.433 230 N N -0.216 118.457 118.700 -0.044 0.000 2.976 230 N HA 0.256 4.996 4.740 0.000 0.000 0.255 230 N C -2.742 172.764 175.510 -0.005 0.000 1.312 230 N CA -1.521 51.533 53.050 0.007 0.000 0.897 230 N CB 0.262 38.755 38.487 0.010 0.000 1.184 230 N HN 0.047 nan 8.380 nan 0.000 0.497 231 P HA 0.198 nan 4.420 nan 0.000 0.276 231 P C -0.375 176.889 177.300 -0.059 0.000 1.252 231 P CA -0.042 63.002 63.100 -0.094 0.000 0.802 231 P CB 1.000 32.574 31.700 -0.209 0.000 1.035 232 T N 1.637 116.137 114.554 -0.090 0.000 2.856 232 T HA 0.260 4.610 4.350 0.000 0.000 0.292 232 T C -0.467 174.165 174.700 -0.113 0.000 0.980 232 T CA 0.284 62.375 62.100 -0.016 0.000 1.091 232 T CB -0.174 68.685 68.868 -0.014 0.000 0.936 232 T HN 0.170 nan 8.240 nan 0.000 0.503 233 Y N 2.265 122.560 120.300 -0.007 0.000 2.404 233 Y HA 0.450 5.000 4.550 0.000 0.000 0.344 233 Y C 0.238 176.136 175.900 -0.004 0.000 0.970 233 Y CA -0.643 57.454 58.100 -0.005 0.000 1.180 233 Y CB 0.639 39.098 38.460 -0.002 0.000 1.138 233 Y HN 0.302 nan 8.280 nan 0.000 0.510 234 V N 3.357 123.306 119.914 0.058 0.000 2.732 234 V HA 0.323 4.443 4.120 0.000 0.000 0.310 234 V C -0.540 175.583 176.094 0.049 0.000 1.053 234 V CA -1.330 60.995 62.300 0.041 0.000 0.957 234 V CB 1.814 33.638 31.823 0.001 0.000 1.018 234 V HN 0.556 nan 8.190 nan 0.000 0.452 235 E N 2.622 122.847 120.200 0.041 0.000 2.166 235 E HA 0.481 4.831 4.350 0.000 0.000 0.279 235 E C -0.481 176.132 176.600 0.022 0.000 1.095 235 E CA 0.043 56.464 56.400 0.035 0.000 0.888 235 E CB 0.809 30.526 29.700 0.028 0.000 1.041 235 E HN 0.374 nan 8.360 nan 0.000 0.414 236 V N 0.000 119.927 119.914 0.022 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.307 62.300 0.012 0.000 1.235 236 V CB 0.000 31.826 31.823 0.005 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556