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 1nji_1_Z 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 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.155 121.370 120.200 0.025 0.000 2.392 96 E HA 0.719 5.069 4.350 0.000 0.000 0.269 96 E C -1.170 175.461 176.600 0.050 0.000 0.924 96 E CA -1.159 55.262 56.400 0.035 0.000 0.784 96 E CB 1.457 31.176 29.700 0.033 0.000 1.292 96 E HN 0.109 nan 8.360 nan 0.000 0.447 97 L N 1.635 122.904 121.223 0.076 0.000 2.380 97 L HA 0.270 4.610 4.340 0.000 0.000 0.273 97 L C -0.101 176.857 176.870 0.146 0.000 1.138 97 L CA -0.313 54.607 54.840 0.132 0.000 0.832 97 L CB 0.748 42.915 42.059 0.179 0.000 1.124 97 L HN 0.483 nan 8.230 nan 0.000 0.454 98 Q N 2.607 122.465 119.800 0.096 0.000 2.271 98 Q HA 0.475 4.815 4.340 0.000 0.000 0.268 98 Q C -0.851 175.015 176.000 -0.223 0.000 1.021 98 Q CA -0.590 55.203 55.803 -0.016 0.000 0.802 98 Q CB 2.475 31.199 28.738 -0.025 0.000 1.282 98 Q HN 0.722 nan 8.270 nan 0.000 0.431 99 A N 2.948 125.475 122.820 -0.488 0.000 2.388 99 A HA 0.480 4.800 4.320 0.000 0.000 0.257 99 A C 0.158 177.524 177.584 -0.363 0.000 1.095 99 A CA -0.246 51.309 52.037 -0.803 0.000 0.791 99 A CB 0.415 18.808 19.000 -1.013 0.000 1.029 99 A HN 0.633 nan 8.150 nan 0.000 0.489 100 R N 0.900 121.226 120.500 -0.289 0.000 2.679 100 R HA 0.496 4.836 4.340 0.000 0.000 0.269 100 R C 0.970 177.184 176.300 -0.143 0.000 1.076 100 R CA 0.910 56.912 56.100 -0.164 0.000 1.160 100 R CB 0.345 30.575 30.300 -0.118 0.000 1.054 100 R HN 1.589 nan 8.270 nan 0.000 0.507 101 G N 0.511 109.250 108.800 -0.101 0.000 2.796 101 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 101 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 101 G C -0.246 174.608 174.900 -0.076 0.000 1.381 101 G CA -0.788 44.260 45.100 -0.086 0.000 0.867 101 G HN 0.513 nan 8.290 nan 0.000 0.552 102 L N 1.317 122.502 121.223 -0.064 0.000 2.436 102 L HA 0.155 4.495 4.340 0.000 0.000 0.244 102 L C 2.210 179.058 176.870 -0.037 0.000 1.396 102 L CA 0.296 55.110 54.840 -0.042 0.000 1.217 102 L CB -0.893 41.146 42.059 -0.032 0.000 1.420 102 L HN 0.694 nan 8.230 nan 0.000 0.434 103 T N -0.394 114.135 114.554 -0.042 0.000 2.759 103 T HA -0.130 4.220 4.350 0.000 0.000 0.269 103 T C 1.666 176.376 174.700 0.017 0.000 1.042 103 T CA 1.376 63.461 62.100 -0.026 0.000 1.140 103 T CB 0.025 68.871 68.868 -0.038 0.000 0.864 103 T HN 0.483 nan 8.240 nan 0.000 0.455 104 E N 0.897 121.110 120.200 0.021 0.000 2.435 104 E HA 0.084 4.434 4.350 0.000 0.000 0.195 104 E C 0.907 177.546 176.600 0.065 0.000 1.029 104 E CA 0.066 56.490 56.400 0.039 0.000 0.865 104 E CB -0.028 29.686 29.700 0.024 0.000 0.833 104 E HN 0.471 nan 8.360 nan 0.000 0.510 105 K N 1.641 122.091 120.400 0.083 0.000 2.524 105 K HA -0.010 4.310 4.320 0.000 0.000 0.279 105 K C -0.458 176.288 176.600 0.243 0.000 0.993 105 K CA 0.716 57.090 56.287 0.145 0.000 1.030 105 K CB 0.445 33.037 32.500 0.153 0.000 0.891 105 K HN -0.192 nan 8.250 nan 0.000 0.488 106 T N 5.903 120.527 114.554 0.117 0.000 2.908 106 T HA 0.452 4.802 4.350 0.000 0.000 0.290 106 T C -2.522 171.979 174.700 -0.332 0.000 1.034 106 T CA -1.317 60.711 62.100 -0.120 0.000 1.010 106 T CB 1.817 70.621 68.868 -0.107 0.000 1.068 106 T HN 0.570 nan 8.240 nan 0.000 0.481 107 P HA 0.331 nan 4.420 nan 0.000 0.281 107 P C -1.425 175.694 177.300 -0.302 0.000 1.264 107 P CA -0.587 62.100 63.100 -0.689 0.000 0.824 107 P CB 0.854 31.875 31.700 -1.132 0.000 1.092 108 D N 1.852 122.159 120.400 -0.156 0.000 2.280 108 D HA 0.354 4.994 4.640 0.000 0.000 0.236 108 D C -0.651 175.599 176.300 -0.083 0.000 1.082 108 D CA -0.366 53.577 54.000 -0.094 0.000 0.834 108 D CB 1.033 41.806 40.800 -0.045 0.000 1.100 108 D HN 0.251 nan 8.370 nan 0.000 0.486 109 L N 1.534 122.709 121.223 -0.079 0.000 2.365 109 L HA 0.299 4.639 4.340 0.000 0.000 0.273 109 L C 0.856 177.703 176.870 -0.039 0.000 1.000 109 L CA -1.117 53.688 54.840 -0.059 0.000 0.819 109 L CB 2.055 44.072 42.059 -0.071 0.000 1.284 109 L HN 0.503 nan 8.230 nan 0.000 0.418 110 S N -0.219 115.465 115.700 -0.027 0.000 2.560 110 S HA -0.041 4.429 4.470 0.000 0.000 0.276 110 S C 0.658 175.245 174.600 -0.021 0.000 1.350 110 S CA -0.370 57.818 58.200 -0.019 0.000 1.024 110 S CB 0.621 63.814 63.200 -0.013 0.000 0.864 110 S HN 0.659 nan 8.310 nan 0.000 0.536 111 D N 0.937 121.327 120.400 -0.017 0.000 2.123 111 D HA -0.141 4.499 4.640 0.000 0.000 0.196 111 D C 1.779 178.070 176.300 -0.014 0.000 0.992 111 D CA 1.793 55.783 54.000 -0.016 0.000 0.833 111 D CB -0.268 40.524 40.800 -0.013 0.000 0.954 111 D HN 0.825 nan 8.370 nan 0.000 0.455 112 E N 1.082 121.276 120.200 -0.011 0.000 2.072 112 E HA -0.148 4.202 4.350 0.000 0.000 0.191 112 E C 1.401 177.996 176.600 -0.008 0.000 0.985 112 E CA 1.185 57.580 56.400 -0.008 0.000 0.801 112 E CB -0.057 29.639 29.700 -0.005 0.000 0.750 112 E HN 0.066 nan 8.360 nan 0.000 0.452 113 D N -0.337 120.056 120.400 -0.011 0.000 2.117 113 D HA -0.075 4.565 4.640 0.000 0.000 0.198 113 D C 1.704 177.995 176.300 -0.015 0.000 0.982 113 D CA 1.644 55.637 54.000 -0.011 0.000 0.828 113 D CB -0.453 40.338 40.800 -0.014 0.000 0.967 113 D HN 0.308 nan 8.370 nan 0.000 0.464 114 A N 0.447 123.252 122.820 -0.023 0.000 2.015 114 A HA -0.155 4.165 4.320 0.000 0.000 0.219 114 A C 2.112 179.685 177.584 -0.018 0.000 1.163 114 A CA 1.350 53.370 52.037 -0.029 0.000 0.646 114 A CB -0.408 18.569 19.000 -0.038 0.000 0.806 114 A HN 0.135 nan 8.150 nan 0.000 0.448 115 R N -0.227 120.266 120.500 -0.011 0.000 2.062 115 R HA 0.021 4.361 4.340 0.000 0.000 0.229 115 R C 1.822 178.124 176.300 0.003 0.000 1.128 115 R CA 1.334 57.431 56.100 -0.004 0.000 0.960 115 R CB -0.366 29.931 30.300 -0.004 0.000 0.855 115 R HN 0.479 nan 8.270 nan 0.000 0.432 116 L N 0.829 122.054 121.223 0.003 0.000 2.141 116 L HA -0.154 4.186 4.340 0.000 0.000 0.209 116 L C 2.467 179.348 176.870 0.018 0.000 1.094 116 L CA 0.552 55.398 54.840 0.010 0.000 0.763 116 L CB -0.401 41.663 42.059 0.008 0.000 0.908 116 L HN 0.286 nan 8.230 nan 0.000 0.437 117 L N -0.517 120.714 121.223 0.012 0.000 2.056 117 L HA -0.161 4.179 4.340 0.000 0.000 0.207 117 L C 2.429 179.322 176.870 0.039 0.000 1.078 117 L CA 1.904 56.755 54.840 0.020 0.000 0.749 117 L CB -0.546 41.512 42.059 -0.002 0.000 0.901 117 L HN 0.078 nan 8.230 nan 0.000 0.433 118 T N -0.965 113.603 114.554 0.023 0.000 2.867 118 T HA -0.218 4.132 4.350 0.000 0.000 0.268 118 T C 1.725 176.474 174.700 0.082 0.000 1.057 118 T CA 1.536 63.662 62.100 0.043 0.000 1.136 118 T CB -0.088 68.788 68.868 0.013 0.000 0.874 118 T HN 0.487 nan 8.240 nan 0.000 0.466 119 Q N 0.885 120.715 119.800 0.051 0.000 2.016 119 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 119 Q C 2.521 178.551 176.000 0.051 0.000 0.978 119 Q CA 1.233 57.062 55.803 0.042 0.000 0.833 119 Q CB -0.081 28.671 28.738 0.023 0.000 0.895 119 Q HN 0.360 nan 8.270 nan 0.000 0.427 120 R N -0.301 120.232 120.500 0.055 0.000 2.112 120 R HA -0.251 4.089 4.340 0.000 0.000 0.242 120 R C 2.550 178.889 176.300 0.064 0.000 1.137 120 R CA 2.004 58.136 56.100 0.055 0.000 0.944 120 R CB -0.643 29.692 30.300 0.057 0.000 0.857 120 R HN 0.523 nan 8.270 nan 0.000 0.435 121 H N 0.304 119.375 119.070 0.001 0.000 2.422 121 H HA -0.134 4.422 4.556 0.000 0.000 0.298 121 H C 2.093 177.420 175.328 -0.002 0.000 1.098 121 H CA 1.892 57.939 56.048 -0.002 0.000 1.315 121 H CB 0.014 29.774 29.762 -0.005 0.000 1.382 121 H HN 0.216 nan 8.280 nan 0.000 0.523 122 R N 0.341 120.850 120.500 0.016 0.000 2.055 122 R HA -0.062 4.278 4.340 0.000 0.000 0.226 122 R C 2.450 178.710 176.300 -0.068 0.000 1.135 122 R CA 1.274 57.354 56.100 -0.034 0.000 0.959 122 R CB -0.141 30.185 30.300 0.043 0.000 0.854 122 R HN 0.177 nan 8.270 nan 0.000 0.431 123 V N 0.598 120.494 119.914 -0.030 0.000 2.295 123 V HA -0.049 4.071 4.120 0.000 0.000 0.246 123 V C 1.610 177.684 176.094 -0.034 0.000 1.049 123 V CA 1.567 63.852 62.300 -0.025 0.000 1.024 123 V CB -1.151 30.669 31.823 -0.005 0.000 0.648 123 V HN 0.818 nan 8.190 nan 0.000 0.447 124 G N 1.003 109.782 108.800 -0.036 0.000 2.601 124 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 124 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 124 G C -0.226 174.685 174.900 0.019 0.000 1.294 124 G CA 0.408 45.487 45.100 -0.035 0.000 0.912 124 G HN 0.937 nan 8.290 nan 0.000 0.574 125 K N -1.034 119.366 120.400 0.000 0.000 2.607 125 K HA 0.656 4.976 4.320 0.000 0.000 0.287 125 K C -3.070 173.432 176.600 -0.163 0.000 0.996 125 K CA -1.273 55.023 56.287 0.015 0.000 0.876 125 K CB 1.698 34.273 32.500 0.125 0.000 1.496 125 K HN 0.667 nan 8.250 nan 0.000 0.415 126 P HA 0.103 nan 4.420 nan 0.000 0.274 126 P C -0.024 176.934 177.300 -0.570 0.000 1.237 126 P CA -0.275 62.448 63.100 -0.629 0.000 0.793 126 P CB 0.880 31.985 31.700 -0.993 0.000 0.977 127 Q N -0.002 119.602 119.800 -0.326 0.000 2.181 127 Q HA -0.096 4.244 4.340 0.000 0.000 0.205 127 Q C 0.072 176.052 176.000 -0.034 0.000 0.980 127 Q CA 0.741 56.462 55.803 -0.138 0.000 0.862 127 Q CB -0.522 28.175 28.738 -0.068 0.000 0.905 127 Q HN 0.462 nan 8.270 nan 0.000 0.429 128 F N 0.802 120.669 119.950 -0.140 0.000 3.027 128 F HA -0.236 4.291 4.527 0.000 0.000 0.276 128 F C -0.159 175.685 175.800 0.075 0.000 0.967 128 F CA -0.443 57.428 58.000 -0.214 0.000 0.929 128 F CB -1.342 37.380 39.000 -0.462 0.000 0.873 128 F HN 0.162 nan 8.300 nan 0.000 0.787 129 N N 0.966 119.843 118.700 0.296 0.000 2.508 129 N HA 0.286 5.026 4.740 0.000 0.000 0.285 129 N C 0.356 176.128 175.510 0.437 0.000 1.144 129 N CA -0.714 52.481 53.050 0.241 0.000 0.978 129 N CB 0.828 39.266 38.487 -0.083 0.000 1.180 129 N HN 0.304 nan 8.380 nan 0.000 0.484 130 R N 1.028 121.690 120.500 0.269 0.000 2.640 130 R HA -0.084 4.256 4.340 0.000 0.000 0.270 130 R C 0.424 176.833 176.300 0.183 0.000 1.024 130 R CA -0.106 56.048 56.100 0.090 0.000 1.085 130 R CB 0.425 30.711 30.300 -0.024 0.000 0.963 130 R HN 0.571 nan 8.270 nan 0.000 0.426 131 Q N 3.571 123.384 119.800 0.021 0.000 2.286 131 Q HA -0.132 4.208 4.340 0.000 0.000 0.290 131 Q C -0.753 175.278 176.000 0.052 0.000 1.049 131 Q CA 0.295 56.144 55.803 0.076 0.000 0.923 131 Q CB 0.621 29.357 28.738 -0.003 0.000 1.183 131 Q HN 0.729 nan 8.270 nan 0.000 0.383 132 D N 0.991 121.427 120.400 0.059 0.000 3.077 132 D HA -0.261 4.379 4.640 0.000 0.000 0.217 132 D C 0.938 177.086 176.300 -0.253 0.000 1.162 132 D CA 1.529 55.412 54.000 -0.195 0.000 0.943 132 D CB -1.454 39.245 40.800 -0.170 0.000 1.122 132 D HN 0.972 nan 8.370 nan 0.000 0.413 133 H N 0.214 119.293 119.070 0.014 0.000 2.457 133 H HA -0.178 4.378 4.556 0.000 0.000 0.297 133 H C 1.756 177.085 175.328 0.001 0.000 1.092 133 H CA 2.010 58.066 56.048 0.013 0.000 1.309 133 H CB -0.674 29.131 29.762 0.073 0.000 1.382 133 H HN 0.648 nan 8.280 nan 0.000 0.535 134 H N 0.181 118.729 119.070 -0.871 0.000 2.547 134 H HA 0.210 4.766 4.556 0.000 0.000 0.272 134 H C 1.628 176.832 175.328 -0.206 0.000 0.989 134 H CA 0.395 56.133 56.048 -0.516 0.000 1.214 134 H CB 0.062 29.493 29.762 -0.551 0.000 1.389 134 H HN 0.272 nan 8.280 nan 0.000 0.577 135 K N -0.510 119.488 120.400 -0.670 0.000 2.352 135 K HA 0.125 4.445 4.320 0.000 0.000 0.194 135 K C -0.103 176.378 176.600 -0.197 0.000 1.038 135 K CA 0.155 56.199 56.287 -0.405 0.000 1.023 135 K CB 0.585 32.820 32.500 -0.441 0.000 0.840 135 K HN -0.028 nan 8.250 nan 0.000 0.519 136 K N 0.711 121.017 120.400 -0.156 0.000 2.601 136 K HA 0.195 4.515 4.320 0.000 0.000 0.249 136 K C -0.204 176.374 176.600 -0.037 0.000 0.966 136 K CA -0.217 56.022 56.287 -0.080 0.000 0.827 136 K CB 1.238 33.693 32.500 -0.076 0.000 1.178 136 K HN -0.257 nan 8.250 nan 0.000 0.437 137 K N 1.593 121.982 120.400 -0.018 0.000 2.152 137 K HA -0.181 4.139 4.320 0.000 0.000 0.206 137 K C 1.262 177.869 176.600 0.011 0.000 1.048 137 K CA 1.624 57.915 56.287 0.007 0.000 0.933 137 K CB 0.090 32.594 32.500 0.006 0.000 0.721 137 K HN 0.514 nan 8.250 nan 0.000 0.447 138 R N 0.247 120.745 120.500 -0.002 0.000 2.280 138 R HA 0.025 4.365 4.340 0.000 0.000 0.207 138 R C 0.126 176.427 176.300 0.002 0.000 1.043 138 R CA 0.382 56.481 56.100 -0.001 0.000 1.006 138 R CB -0.019 30.276 30.300 -0.009 0.000 0.885 138 R HN -0.162 nan 8.270 nan 0.000 0.467 139 V N 2.822 122.740 119.914 0.006 0.000 2.333 139 V HA 0.158 4.278 4.120 0.000 0.000 0.274 139 V C 0.362 176.493 176.094 0.062 0.000 1.028 139 V CA -0.616 61.695 62.300 0.017 0.000 0.851 139 V CB 1.102 32.926 31.823 0.002 0.000 1.000 139 V HN 0.447 nan 8.190 nan 0.000 0.456 140 S N 3.288 119.016 115.700 0.047 0.000 2.655 140 S HA 0.137 4.607 4.470 0.000 0.000 0.265 140 S C 1.337 175.968 174.600 0.051 0.000 1.240 140 S CA 0.453 58.685 58.200 0.054 0.000 0.986 140 S CB 1.401 64.615 63.200 0.024 0.000 0.985 140 S HN 0.637 nan 8.310 nan 0.000 0.562 141 T N 1.076 115.616 114.554 -0.023 0.000 2.867 141 T HA 0.013 4.363 4.350 0.000 0.000 0.268 141 T C 1.059 175.737 174.700 -0.037 0.000 1.057 141 T CA 1.204 63.203 62.100 -0.168 0.000 1.136 141 T CB -0.714 67.997 68.868 -0.262 0.000 0.874 141 T HN 0.764 nan 8.240 nan 0.000 0.466 142 S N 1.568 117.274 115.700 0.010 0.000 2.642 142 S HA -0.077 4.394 4.470 0.000 0.000 0.308 142 S C -0.197 174.471 174.600 0.112 0.000 1.255 142 S CA -0.447 57.789 58.200 0.060 0.000 1.057 142 S CB -0.153 63.070 63.200 0.038 0.000 0.785 142 S HN 0.501 nan 8.310 nan 0.000 0.500 143 W N 6.726 128.015 121.300 -0.020 0.000 2.251 143 W HA 0.262 4.922 4.660 0.000 0.000 0.327 143 W C -0.310 176.201 176.519 -0.013 0.000 1.361 143 W CA -0.461 56.877 57.345 -0.011 0.000 1.234 143 W CB 0.378 29.819 29.460 -0.031 0.000 1.212 143 W HN 0.574 nan 8.180 nan 0.000 0.557 144 R N 5.178 125.111 120.500 -0.945 0.000 2.574 144 R HA 0.147 4.487 4.340 0.000 0.000 0.288 144 R C -0.515 175.081 176.300 -1.175 0.000 1.004 144 R CA -1.125 54.524 56.100 -0.752 0.000 0.895 144 R CB 1.967 32.036 30.300 -0.385 0.000 1.191 144 R HN 0.556 nan 8.270 nan 0.000 0.444 145 K N 4.432 124.476 120.400 -0.594 0.000 2.472 145 K HA 0.055 4.375 4.320 0.000 0.000 0.280 145 K C -1.842 174.584 176.600 -0.290 0.000 1.028 145 K CA -0.761 55.357 56.287 -0.281 0.000 1.045 145 K CB 0.433 32.933 32.500 0.000 0.000 0.902 145 K HN 0.227 nan 8.250 nan 0.000 0.478 146 P HA 0.051 nan 4.420 nan 0.000 0.276 146 P C -0.721 176.539 177.300 -0.067 0.000 1.253 146 P CA -0.024 62.983 63.100 -0.155 0.000 0.766 146 P CB 0.901 32.548 31.700 -0.087 0.000 0.845 147 R N 2.033 122.492 120.500 -0.068 0.000 2.365 147 R HA 0.148 4.488 4.340 0.000 0.000 0.223 147 R C 1.282 177.568 176.300 -0.023 0.000 0.899 147 R CA -0.108 55.971 56.100 -0.036 0.000 1.059 147 R CB 0.218 30.494 30.300 -0.041 0.000 1.086 147 R HN 0.505 nan 8.270 nan 0.000 0.522 148 G N 1.622 110.406 108.800 -0.027 0.000 2.353 148 G HA2 -0.079 3.881 3.960 0.000 0.000 0.239 148 G HA3 -0.079 3.881 3.960 0.000 0.000 0.239 148 G C 0.791 175.687 174.900 -0.006 0.000 1.295 148 G CA -0.323 44.767 45.100 -0.018 0.000 0.884 148 G HN 0.097 nan 8.290 nan 0.000 0.537 149 Q N 1.554 121.352 119.800 -0.004 0.000 2.181 149 Q HA -0.085 4.255 4.340 0.000 0.000 0.205 149 Q C 2.322 178.325 176.000 0.005 0.000 0.980 149 Q CA 1.121 56.925 55.803 0.002 0.000 0.862 149 Q CB -0.055 28.684 28.738 0.001 0.000 0.905 149 Q HN 0.715 nan 8.270 nan 0.000 0.429 150 L N 0.089 121.313 121.223 0.002 0.000 2.616 150 L HA 0.163 4.503 4.340 0.000 0.000 0.229 150 L C 0.974 177.848 176.870 0.007 0.000 1.110 150 L CA -0.369 54.474 54.840 0.005 0.000 0.884 150 L CB 0.247 42.307 42.059 0.002 0.000 1.115 150 L HN -0.103 nan 8.230 nan 0.000 0.481 151 S N 1.075 116.777 115.700 0.005 0.000 2.784 151 S HA -0.088 4.382 4.470 0.000 0.000 0.322 151 S C 1.486 176.099 174.600 0.021 0.000 1.234 151 S CA -0.170 58.034 58.200 0.007 0.000 1.064 151 S CB 0.362 63.562 63.200 0.001 0.000 0.787 151 S HN 0.170 nan 8.310 nan 0.000 0.506 152 K N 4.319 124.734 120.400 0.024 0.000 2.097 152 K HA -0.146 4.174 4.320 0.000 0.000 0.206 152 K C 2.096 178.727 176.600 0.051 0.000 1.049 152 K CA 1.551 57.858 56.287 0.034 0.000 0.933 152 K CB -0.495 32.024 32.500 0.033 0.000 0.717 152 K HN 0.849 nan 8.250 nan 0.000 0.442 153 Q N 1.023 120.859 119.800 0.060 0.000 2.046 153 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 153 Q C 2.303 178.362 176.000 0.098 0.000 0.975 153 Q CA 1.107 56.965 55.803 0.092 0.000 0.836 153 Q CB 0.031 28.836 28.738 0.111 0.000 0.896 153 Q HN 0.171 nan 8.270 nan 0.000 0.428 154 R N 0.201 120.744 120.500 0.072 0.000 2.105 154 R HA -0.146 4.194 4.340 0.000 0.000 0.239 154 R C 1.888 178.230 176.300 0.071 0.000 1.135 154 R CA 1.582 57.726 56.100 0.073 0.000 0.967 154 R CB 0.010 30.335 30.300 0.042 0.000 0.861 154 R HN 0.204 nan 8.270 nan 0.000 0.442 155 R N -1.090 119.444 120.500 0.057 0.000 2.307 155 R HA 0.044 4.384 4.340 0.000 0.000 0.199 155 R C 0.845 177.181 176.300 0.059 0.000 1.000 155 R CA 0.601 56.732 56.100 0.051 0.000 1.023 155 R CB 0.317 30.640 30.300 0.038 0.000 0.908 155 R HN 0.492 nan 8.270 nan 0.000 0.473 156 G N 1.463 110.308 108.800 0.075 0.000 2.182 156 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 156 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 156 G C 0.052 174.991 174.900 0.064 0.000 1.042 156 G CA -0.391 44.757 45.100 0.080 0.000 0.775 156 G HN 0.234 nan 8.290 nan 0.000 0.501 157 I N 0.726 121.330 120.570 0.058 0.000 2.452 157 I HA 0.114 4.284 4.170 0.000 0.000 0.287 157 I C 1.243 177.388 176.117 0.047 0.000 1.079 157 I CA -0.236 61.091 61.300 0.046 0.000 1.387 157 I CB 0.866 38.890 38.000 0.040 0.000 1.404 157 I HN 0.195 nan 8.210 nan 0.000 0.522 158 K N 5.544 125.967 120.400 0.039 0.000 2.491 158 K HA 0.076 4.396 4.320 0.000 0.000 0.279 158 K C 0.954 177.572 176.600 0.030 0.000 1.026 158 K CA 1.104 57.411 56.287 0.035 0.000 1.070 158 K CB 0.215 32.730 32.500 0.026 0.000 0.887 158 K HN 0.945 nan 8.250 nan 0.000 0.481 159 G N 3.879 112.696 108.800 0.028 0.000 2.238 159 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 159 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 159 G C 0.446 175.364 174.900 0.030 0.000 0.996 159 G CA -0.169 44.943 45.100 0.020 0.000 0.632 159 G HN 0.594 nan 8.290 nan 0.000 0.503 160 K N 1.376 121.804 120.400 0.047 0.000 2.446 160 K HA 0.480 4.800 4.320 0.000 0.000 0.203 160 K C 1.082 177.735 176.600 0.090 0.000 1.027 160 K CA 0.634 56.961 56.287 0.066 0.000 1.166 160 K CB 0.218 32.760 32.500 0.070 0.000 0.869 160 K HN 1.728 nan 8.250 nan 0.000 0.504 161 G N 1.825 110.666 108.800 0.068 0.000 2.777 161 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 161 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 161 G C -1.005 173.951 174.900 0.094 0.000 1.177 161 G CA -0.902 44.239 45.100 0.070 0.000 0.775 161 G HN 0.158 nan 8.290 nan 0.000 0.613 162 D N 0.597 120.999 120.400 0.004 0.000 2.399 162 D HA 0.417 5.057 4.640 0.000 0.000 0.241 162 D C 0.664 177.061 176.300 0.161 0.000 1.133 162 D CA 0.707 54.731 54.000 0.041 0.000 0.890 162 D CB 1.115 41.813 40.800 -0.169 0.000 1.201 162 D HN 0.328 nan 8.370 nan 0.000 0.432 163 T N 1.159 115.850 114.554 0.227 0.000 2.795 163 T HA 0.209 4.559 4.350 0.000 0.000 0.282 163 T C 0.242 174.941 174.700 -0.001 0.000 0.980 163 T CA -0.633 61.609 62.100 0.237 0.000 1.012 163 T CB 1.079 70.111 68.868 0.273 0.000 0.936 163 T HN 0.009 nan 8.240 nan 0.000 0.457 164 V N 5.429 125.057 119.914 -0.477 0.000 2.584 164 V HA 0.085 4.205 4.120 0.000 0.000 0.303 164 V C 0.565 176.520 176.094 -0.232 0.000 1.035 164 V CA 0.807 62.634 62.300 -0.789 0.000 1.172 164 V CB -0.144 31.029 31.823 -1.083 0.000 0.896 164 V HN 0.842 nan 8.190 nan 0.000 0.486 165 E N 2.352 122.503 120.200 -0.081 0.000 2.390 165 E HA 0.548 4.898 4.350 0.000 0.000 0.277 165 E C 0.592 177.262 176.600 0.117 0.000 0.939 165 E CA -0.345 56.119 56.400 0.106 0.000 0.769 165 E CB 2.004 31.860 29.700 0.260 0.000 1.251 165 E HN 0.533 nan 8.360 nan 0.000 0.450 166 A N 1.474 124.329 122.820 0.058 0.000 2.024 166 A HA -0.110 4.210 4.320 0.000 0.000 0.220 166 A C 1.870 179.489 177.584 0.058 0.000 1.164 166 A CA 1.932 53.993 52.037 0.039 0.000 0.643 166 A CB -0.866 18.144 19.000 0.016 0.000 0.806 166 A HN 0.711 nan 8.150 nan 0.000 0.451 167 G N -2.033 106.797 108.800 0.049 0.000 2.564 167 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 167 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 167 G C 0.974 175.802 174.900 -0.120 0.000 1.124 167 G CA 0.796 45.862 45.100 -0.057 0.000 0.764 167 G HN 0.500 nan 8.290 nan 0.000 0.550 168 F N 0.289 120.246 119.950 0.012 0.000 2.727 168 F HA 0.347 4.874 4.527 0.000 0.000 0.302 168 F C 1.445 177.257 175.800 0.021 0.000 1.097 168 F CA -0.549 57.481 58.000 0.050 0.000 1.330 168 F CB 0.319 39.404 39.000 0.143 0.000 1.084 168 F HN -0.184 nan 8.300 nan 0.000 0.578 169 R N 1.316 121.899 120.500 0.138 0.000 2.698 169 R HA 0.046 4.386 4.340 0.000 0.000 0.266 169 R C 0.677 177.013 176.300 0.060 0.000 1.026 169 R CA 0.158 56.301 56.100 0.072 0.000 1.102 169 R CB 0.202 30.522 30.300 0.033 0.000 0.978 169 R HN 0.187 nan 8.270 nan 0.000 0.436 170 S N 2.135 117.865 115.700 0.049 0.000 2.617 170 S HA 0.401 4.871 4.470 0.000 0.000 0.269 170 S C -2.359 172.257 174.600 0.026 0.000 1.292 170 S CA -1.434 56.791 58.200 0.041 0.000 1.010 170 S CB 0.940 64.164 63.200 0.040 0.000 0.944 170 S HN 0.276 nan 8.310 nan 0.000 0.536 171 P HA 0.118 nan 4.420 nan 0.000 0.262 171 P C 0.852 178.161 177.300 0.015 0.000 1.182 171 P CA 0.129 63.238 63.100 0.015 0.000 0.761 171 P CB 0.124 31.832 31.700 0.015 0.000 0.795 172 T N 3.140 117.701 114.554 0.012 0.000 2.624 172 T HA -0.282 4.068 4.350 0.000 0.000 0.268 172 T C 1.764 176.473 174.700 0.014 0.000 1.041 172 T CA 2.215 64.322 62.100 0.012 0.000 1.159 172 T CB -0.647 68.226 68.868 0.009 0.000 0.863 172 T HN 0.492 nan 8.240 nan 0.000 0.434 173 A N -0.147 122.681 122.820 0.012 0.000 2.084 173 A HA -0.033 4.287 4.320 0.000 0.000 0.221 173 A C 2.236 179.830 177.584 0.016 0.000 1.161 173 A CA 1.539 53.584 52.037 0.012 0.000 0.653 173 A CB -0.347 18.657 19.000 0.008 0.000 0.802 173 A HN 0.446 nan 8.150 nan 0.000 0.457 174 V N -1.428 118.498 119.914 0.019 0.000 3.548 174 V HA 0.129 4.249 4.120 0.000 0.000 0.279 174 V C 1.042 177.155 176.094 0.031 0.000 1.446 174 V CA -0.179 62.136 62.300 0.025 0.000 1.023 174 V CB -0.311 31.526 31.823 0.023 0.000 0.820 174 V HN 0.563 nan 8.190 nan 0.000 0.438 175 R N 1.327 121.844 120.500 0.028 0.000 2.486 175 R HA 0.155 4.495 4.340 0.000 0.000 0.304 175 R C 1.308 177.627 176.300 0.033 0.000 0.913 175 R CA 1.414 57.531 56.100 0.028 0.000 1.124 175 R CB -0.307 30.006 30.300 0.023 0.000 0.891 175 R HN 0.539 nan 8.270 nan 0.000 0.410 176 G N 3.110 111.931 108.800 0.036 0.000 2.175 176 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 176 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 176 G C -0.098 174.840 174.900 0.063 0.000 0.982 176 G CA 0.158 45.284 45.100 0.043 0.000 0.641 176 G HN 0.577 nan 8.290 nan 0.000 0.527 177 K N 0.847 121.288 120.400 0.068 0.000 2.270 177 K HA 0.317 4.637 4.320 0.000 0.000 0.276 177 K C 0.666 177.342 176.600 0.128 0.000 1.023 177 K CA -0.716 55.633 56.287 0.103 0.000 0.955 177 K CB 0.527 33.078 32.500 0.083 0.000 0.975 177 K HN 0.376 nan 8.250 nan 0.000 0.471 178 H N 4.520 123.638 119.070 0.081 0.000 2.852 178 H HA 0.002 4.558 4.556 0.000 0.000 0.362 178 H C -1.622 173.747 175.328 0.069 0.000 1.122 178 H CA -1.197 54.901 56.048 0.084 0.000 1.419 178 H CB 1.120 30.955 29.762 0.123 0.000 1.401 178 H HN 0.440 nan 8.280 nan 0.000 0.609 179 P HA -0.177 nan 4.420 nan 0.000 0.220 179 P C 1.247 178.615 177.300 0.115 0.000 1.144 179 P CA 1.668 64.753 63.100 -0.025 0.000 0.800 179 P CB 0.084 31.713 31.700 -0.118 0.000 0.772 180 S N -1.537 114.391 115.700 0.379 0.000 2.453 180 S HA 0.163 4.633 4.470 0.000 0.000 0.231 180 S C 1.801 176.404 174.600 0.006 0.000 1.005 180 S CA 1.042 59.365 58.200 0.206 0.000 0.949 180 S CB -1.048 62.322 63.200 0.283 0.000 0.774 180 S HN 0.331 nan 8.310 nan 0.000 0.510 181 G N -0.093 108.743 108.800 0.060 0.000 2.231 181 G HA2 -0.177 3.783 3.960 0.000 0.000 0.206 181 G HA3 -0.177 3.783 3.960 0.000 0.000 0.206 181 G C -0.001 174.879 174.900 -0.033 0.000 0.996 181 G CA -0.300 44.773 45.100 -0.045 0.000 0.645 181 G HN 0.490 nan 8.290 nan 0.000 0.498 182 F N 1.914 121.892 119.950 0.047 0.000 2.450 182 F HA 0.459 4.986 4.527 0.000 0.000 0.339 182 F C 0.937 176.759 175.800 0.036 0.000 1.146 182 F CA -0.255 57.752 58.000 0.011 0.000 1.267 182 F CB 0.658 39.624 39.000 -0.056 0.000 1.178 182 F HN -0.084 nan 8.300 nan 0.000 0.585 183 E N 2.636 123.002 120.200 0.276 0.000 2.197 183 E HA 0.157 4.507 4.350 0.000 0.000 0.281 183 E C -0.591 176.072 176.600 0.104 0.000 0.995 183 E CA -0.385 56.106 56.400 0.152 0.000 0.808 183 E CB 1.284 31.048 29.700 0.106 0.000 1.093 183 E HN 0.585 nan 8.360 nan 0.000 0.394 184 E N 1.094 121.342 120.200 0.080 0.000 2.343 184 E HA 0.332 4.682 4.350 0.000 0.000 0.269 184 E C -0.608 175.992 176.600 0.000 0.000 1.047 184 E CA -0.515 55.900 56.400 0.024 0.000 0.874 184 E CB 1.595 31.324 29.700 0.048 0.000 1.033 184 E HN 0.091 nan 8.360 nan 0.000 0.409 185 V N 2.931 122.822 119.914 -0.038 0.000 2.482 185 V HA 0.225 4.345 4.120 0.000 0.000 0.295 185 V C -0.219 175.832 176.094 -0.071 0.000 1.026 185 V CA -0.838 61.437 62.300 -0.042 0.000 0.856 185 V CB 1.516 33.310 31.823 -0.048 0.000 1.001 185 V HN 0.553 nan 8.190 nan 0.000 0.424 186 R N 3.201 123.658 120.500 -0.071 0.000 2.401 186 R HA 0.511 4.851 4.340 0.000 0.000 0.299 186 R C -0.904 175.262 176.300 -0.223 0.000 1.064 186 R CA 0.241 56.257 56.100 -0.141 0.000 1.000 186 R CB 1.065 31.303 30.300 -0.103 0.000 0.973 186 R HN 0.530 nan 8.270 nan 0.000 0.438 187 V N 5.721 125.453 119.914 -0.304 0.000 2.588 187 V HA 0.319 4.439 4.120 0.000 0.000 0.304 187 V C -0.225 175.638 176.094 -0.384 0.000 1.042 187 V CA -0.396 61.741 62.300 -0.272 0.000 0.877 187 V CB 1.777 33.518 31.823 -0.136 0.000 0.996 187 V HN 0.985 nan 8.190 nan 0.000 0.425 188 H N 5.510 124.574 119.070 -0.009 0.000 2.750 188 H HA 0.299 4.855 4.556 0.000 0.000 0.263 188 H C 0.477 175.801 175.328 -0.007 0.000 0.964 188 H CA 0.613 56.658 56.048 -0.006 0.000 1.205 188 H CB 0.731 30.491 29.762 -0.004 0.000 1.454 188 H HN 0.824 nan 8.280 nan 0.000 0.503 189 N N -1.227 117.521 118.700 0.080 0.000 3.364 189 N HA 0.053 4.793 4.740 0.000 0.000 0.294 189 N C 0.282 175.802 175.510 0.016 0.000 1.562 189 N CA -0.516 52.561 53.050 0.045 0.000 0.862 189 N CB 1.630 40.148 38.487 0.051 0.000 1.691 189 N HN -0.264 nan 8.380 nan 0.000 0.572 190 V N 0.569 120.488 119.914 0.009 0.000 2.453 190 V HA -0.152 3.968 4.120 0.000 0.000 0.247 190 V C 1.445 177.539 176.094 -0.000 0.000 1.048 190 V CA 1.691 63.990 62.300 -0.001 0.000 1.049 190 V CB -0.768 31.054 31.823 -0.003 0.000 0.672 190 V HN 0.622 nan 8.190 nan 0.000 0.457 191 D N 0.136 120.541 120.400 0.008 0.000 2.263 191 D HA -0.149 4.491 4.640 0.000 0.000 0.208 191 D C 1.732 178.038 176.300 0.009 0.000 0.971 191 D CA 1.005 55.010 54.000 0.008 0.000 0.867 191 D CB -0.197 40.610 40.800 0.012 0.000 0.929 191 D HN 0.432 nan 8.370 nan 0.000 0.492 192 D N 0.180 120.588 120.400 0.014 0.000 2.264 192 D HA -0.044 4.596 4.640 0.000 0.000 0.208 192 D C 2.211 178.505 176.300 -0.010 0.000 0.966 192 D CA 0.141 54.147 54.000 0.011 0.000 0.864 192 D CB 0.034 40.844 40.800 0.016 0.000 0.933 192 D HN 0.291 nan 8.370 nan 0.000 0.499 193 L N 0.545 121.757 121.223 -0.017 0.000 2.275 193 L HA -0.037 4.303 4.340 0.000 0.000 0.215 193 L C 1.180 178.037 176.870 -0.021 0.000 1.119 193 L CA 0.400 55.223 54.840 -0.028 0.000 0.790 193 L CB -0.211 41.829 42.059 -0.031 0.000 0.919 193 L HN -0.072 nan 8.230 nan 0.000 0.443 194 E N 0.132 120.325 120.200 -0.012 0.000 2.351 194 E HA 0.182 4.532 4.350 0.000 0.000 0.266 194 E C 0.936 177.532 176.600 -0.006 0.000 1.031 194 E CA 0.684 57.079 56.400 -0.008 0.000 0.911 194 E CB 0.362 30.060 29.700 -0.004 0.000 0.986 194 E HN 0.299 nan 8.360 nan 0.000 0.446 195 G N 2.755 111.551 108.800 -0.007 0.000 2.176 195 G HA2 -0.246 3.714 3.960 0.000 0.000 0.232 195 G HA3 -0.246 3.714 3.960 0.000 0.000 0.232 195 G C 0.071 174.968 174.900 -0.006 0.000 0.986 195 G CA 0.010 45.108 45.100 -0.003 0.000 0.643 195 G HN 0.504 nan 8.290 nan 0.000 0.522 196 V N 2.005 121.910 119.914 -0.014 0.000 2.455 196 V HA 0.395 4.515 4.120 0.000 0.000 0.273 196 V C 0.313 176.397 176.094 -0.016 0.000 1.045 196 V CA -0.359 61.929 62.300 -0.020 0.000 0.976 196 V CB 1.657 33.455 31.823 -0.041 0.000 0.993 196 V HN 0.350 nan 8.190 nan 0.000 0.475 197 D N 4.495 124.894 120.400 -0.002 0.000 2.374 197 D HA 0.158 4.798 4.640 0.000 0.000 0.240 197 D C 1.311 177.623 176.300 0.020 0.000 1.229 197 D CA 0.212 54.221 54.000 0.015 0.000 0.895 197 D CB 1.523 42.342 40.800 0.032 0.000 1.046 197 D HN 0.623 nan 8.370 nan 0.000 0.498 198 G N 3.445 112.248 108.800 0.005 0.000 2.535 198 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 198 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 198 G C 1.042 176.009 174.900 0.112 0.000 1.122 198 G CA 0.218 45.317 45.100 -0.002 0.000 0.769 198 G HN 0.470 nan 8.290 nan 0.000 0.549 199 D N -0.500 119.981 120.400 0.134 0.000 2.240 199 D HA 0.013 4.653 4.640 0.000 0.000 0.206 199 D C 2.246 178.706 176.300 0.265 0.000 0.963 199 D CA 0.894 55.001 54.000 0.178 0.000 0.863 199 D CB 0.125 40.975 40.800 0.084 0.000 0.973 199 D HN 0.179 nan 8.370 nan 0.000 0.501 200 T N 0.191 114.880 114.554 0.225 0.000 3.034 200 T HA 0.092 4.442 4.350 0.000 0.000 0.248 200 T C 0.395 175.312 174.700 0.362 0.000 1.040 200 T CA 0.247 62.483 62.100 0.225 0.000 1.107 200 T CB 0.863 69.796 68.868 0.108 0.000 0.932 200 T HN 0.066 nan 8.240 nan 0.000 0.474 201 E N 0.320 120.652 120.200 0.220 0.000 2.277 201 E HA 0.730 5.080 4.350 0.000 0.000 0.266 201 E C -1.047 175.354 176.600 -0.332 0.000 0.901 201 E CA -0.884 55.554 56.400 0.063 0.000 0.782 201 E CB 2.259 31.963 29.700 0.007 0.000 1.228 201 E HN 0.217 nan 8.360 nan 0.000 0.424 202 A N 1.440 123.974 122.820 -0.478 0.000 2.354 202 A HA 0.686 5.006 4.320 0.000 0.000 0.321 202 A C -1.077 176.317 177.584 -0.318 0.000 1.125 202 A CA -0.667 50.961 52.037 -0.682 0.000 0.799 202 A CB 1.717 20.154 19.000 -0.938 0.000 1.293 202 A HN 0.365 nan 8.150 nan 0.000 0.452 203 V N 0.695 120.449 119.914 -0.267 0.000 2.667 203 V HA 0.682 4.802 4.120 0.000 0.000 0.308 203 V C -0.193 175.817 176.094 -0.140 0.000 1.048 203 V CA -0.734 61.465 62.300 -0.169 0.000 0.928 203 V CB 1.740 33.478 31.823 -0.142 0.000 1.004 203 V HN 0.918 nan 8.190 nan 0.000 0.444 204 R N 5.247 125.680 120.500 -0.110 0.000 2.388 204 R HA 0.539 4.879 4.340 0.000 0.000 0.314 204 R C -0.939 175.298 176.300 -0.104 0.000 0.959 204 R CA -0.553 55.496 56.100 -0.085 0.000 0.851 204 R CB 1.033 31.301 30.300 -0.052 0.000 1.168 204 R HN 0.724 nan 8.270 nan 0.000 0.472 205 I N 4.317 124.835 120.570 -0.087 0.000 2.505 205 I HA 0.111 4.281 4.170 0.000 0.000 0.287 205 I C 0.934 177.000 176.117 -0.085 0.000 1.104 205 I CA -0.086 61.157 61.300 -0.095 0.000 1.387 205 I CB 1.136 39.103 38.000 -0.056 0.000 1.404 205 I HN 0.723 nan 8.210 nan 0.000 0.528 206 A N 4.966 127.700 122.820 -0.145 0.000 2.613 206 A HA -0.014 4.306 4.320 0.000 0.000 0.230 206 A C 1.540 179.128 177.584 0.006 0.000 1.051 206 A CA 0.560 52.559 52.037 -0.063 0.000 0.754 206 A CB 0.155 19.157 19.000 0.003 0.000 0.979 206 A HN 0.935 nan 8.150 nan 0.000 0.510 207 S N 1.653 117.368 115.700 0.024 0.000 2.419 207 S HA -0.164 4.306 4.470 0.000 0.000 0.233 207 S C 1.551 176.173 174.600 0.036 0.000 1.016 207 S CA 1.445 59.662 58.200 0.027 0.000 0.974 207 S CB -0.269 62.947 63.200 0.027 0.000 0.786 207 S HN 0.747 nan 8.310 nan 0.000 0.492 208 K N 0.924 121.356 120.400 0.053 0.000 2.147 208 K HA 0.069 4.389 4.320 0.000 0.000 0.205 208 K C 0.197 176.826 176.600 0.048 0.000 1.049 208 K CA 0.576 56.894 56.287 0.051 0.000 0.936 208 K CB -0.474 32.064 32.500 0.063 0.000 0.722 208 K HN 0.278 nan 8.250 nan 0.000 0.446 209 V N 2.018 121.966 119.914 0.057 0.000 2.617 209 V HA -0.036 4.084 4.120 0.000 0.000 0.304 209 V C 1.088 177.199 176.094 0.028 0.000 1.040 209 V CA 0.059 62.386 62.300 0.045 0.000 1.149 209 V CB 0.549 32.396 31.823 0.040 0.000 0.914 209 V HN 0.302 nan 8.190 nan 0.000 0.487 210 G N 2.963 111.777 108.800 0.024 0.000 2.599 210 G HA2 0.438 4.398 3.960 0.000 0.000 0.264 210 G HA3 0.438 4.398 3.960 0.000 0.000 0.264 210 G C 1.048 175.957 174.900 0.014 0.000 1.200 210 G CA -0.054 45.057 45.100 0.018 0.000 0.896 210 G HN 1.031 nan 8.290 nan 0.000 0.536 211 A N 0.106 122.934 122.820 0.013 0.000 1.908 211 A HA -0.115 4.205 4.320 0.000 0.000 0.218 211 A C 2.338 179.927 177.584 0.008 0.000 1.181 211 A CA 1.958 54.002 52.037 0.011 0.000 0.627 211 A CB -0.473 18.535 19.000 0.012 0.000 0.818 211 A HN 0.682 nan 8.150 nan 0.000 0.445 212 R N -0.271 120.233 120.500 0.007 0.000 2.083 212 R HA -0.171 4.169 4.340 0.000 0.000 0.237 212 R C 2.266 178.569 176.300 0.004 0.000 1.137 212 R CA 2.052 58.155 56.100 0.005 0.000 0.951 212 R CB -0.265 30.038 30.300 0.005 0.000 0.851 212 R HN 0.526 nan 8.270 nan 0.000 0.434 213 K N -0.014 120.389 120.400 0.007 0.000 2.217 213 K HA -0.073 4.247 4.320 0.000 0.000 0.202 213 K C 2.176 178.777 176.600 0.002 0.000 1.051 213 K CA 0.815 57.106 56.287 0.006 0.000 0.952 213 K CB 0.118 32.626 32.500 0.013 0.000 0.736 213 K HN 0.137 nan 8.250 nan 0.000 0.453 214 R N 0.585 121.086 120.500 0.002 0.000 2.073 214 R HA -0.157 4.183 4.340 0.000 0.000 0.234 214 R C 2.242 178.535 176.300 -0.011 0.000 1.134 214 R CA 1.790 57.887 56.100 -0.005 0.000 0.952 214 R CB -0.198 30.102 30.300 -0.000 0.000 0.850 214 R HN 0.346 nan 8.270 nan 0.000 0.433 215 E N 0.794 120.989 120.200 -0.008 0.000 2.070 215 E HA -0.260 4.090 4.350 0.000 0.000 0.197 215 E C 2.007 178.598 176.600 -0.015 0.000 1.004 215 E CA 1.487 57.880 56.400 -0.012 0.000 0.805 215 E CB 0.107 29.803 29.700 -0.007 0.000 0.744 215 E HN 0.253 nan 8.360 nan 0.000 0.451 216 R N 0.044 120.537 120.500 -0.011 0.000 2.062 216 R HA -0.083 4.257 4.340 0.000 0.000 0.231 216 R C 2.591 178.881 176.300 -0.017 0.000 1.136 216 R CA 1.618 57.710 56.100 -0.012 0.000 0.948 216 R CB -0.342 29.953 30.300 -0.007 0.000 0.845 216 R HN 0.284 nan 8.270 nan 0.000 0.430 217 I N 0.940 121.500 120.570 -0.018 0.000 2.208 217 I HA -0.285 3.885 4.170 0.000 0.000 0.245 217 I C 2.066 178.162 176.117 -0.036 0.000 1.097 217 I CA 1.496 62.781 61.300 -0.025 0.000 1.363 217 I CB -0.309 37.676 38.000 -0.025 0.000 1.051 217 I HN 0.272 nan 8.210 nan 0.000 0.413 218 E N 0.593 120.771 120.200 -0.036 0.000 2.106 218 E HA -0.249 4.101 4.350 0.000 0.000 0.192 218 E C 2.052 178.625 176.600 -0.046 0.000 0.984 218 E CA 1.435 57.807 56.400 -0.046 0.000 0.806 218 E CB -0.033 29.639 29.700 -0.047 0.000 0.750 218 E HN 0.652 nan 8.360 nan 0.000 0.458 219 E N 0.826 121.004 120.200 -0.036 0.000 2.112 219 E HA -0.155 4.195 4.350 0.000 0.000 0.190 219 E C 1.770 178.351 176.600 -0.032 0.000 0.979 219 E CA 0.805 57.185 56.400 -0.033 0.000 0.814 219 E CB -0.067 29.618 29.700 -0.026 0.000 0.762 219 E HN 0.146 nan 8.360 nan 0.000 0.460 220 E N 0.308 120.490 120.200 -0.029 0.000 2.371 220 E HA 0.013 4.363 4.350 0.000 0.000 0.194 220 E C 1.874 178.454 176.600 -0.034 0.000 1.012 220 E CA 0.609 56.992 56.400 -0.028 0.000 0.860 220 E CB 0.093 29.780 29.700 -0.022 0.000 0.811 220 E HN 0.414 nan 8.360 nan 0.000 0.502 221 A N 1.054 123.848 122.820 -0.044 0.000 1.897 221 A HA -0.199 4.121 4.320 0.000 0.000 0.215 221 A C 1.989 179.538 177.584 -0.058 0.000 1.181 221 A CA 1.472 53.475 52.037 -0.056 0.000 0.620 221 A CB -0.387 18.571 19.000 -0.070 0.000 0.821 221 A HN 0.314 nan 8.150 nan 0.000 0.443 222 E N 0.137 120.305 120.200 -0.054 0.000 2.051 222 E HA -0.239 4.111 4.350 0.000 0.000 0.192 222 E C 1.098 177.675 176.600 -0.038 0.000 0.991 222 E CA 1.504 57.874 56.400 -0.050 0.000 0.799 222 E CB -0.226 29.445 29.700 -0.049 0.000 0.748 222 E HN 0.513 nan 8.360 nan 0.000 0.449 223 D N -0.186 120.194 120.400 -0.033 0.000 2.309 223 D HA -0.095 4.545 4.640 0.000 0.000 0.212 223 D C 1.145 177.431 176.300 -0.023 0.000 0.968 223 D CA 1.065 55.051 54.000 -0.025 0.000 0.882 223 D CB 0.158 40.946 40.800 -0.021 0.000 0.918 223 D HN 0.311 nan 8.370 nan 0.000 0.503 224 A N -0.253 122.550 122.820 -0.029 0.000 2.345 224 A HA 0.437 4.757 4.320 0.000 0.000 0.225 224 A C 1.601 179.169 177.584 -0.027 0.000 1.243 224 A CA 0.668 52.689 52.037 -0.026 0.000 0.875 224 A CB 0.032 19.014 19.000 -0.030 0.000 0.929 224 A HN 0.161 nan 8.150 nan 0.000 0.502 225 G N -0.280 108.502 108.800 -0.030 0.000 2.198 225 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 225 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 225 G C 0.000 174.873 174.900 -0.045 0.000 1.025 225 G CA 0.533 45.617 45.100 -0.026 0.000 0.769 225 G HN 0.516 nan 8.290 nan 0.000 0.507 226 I N 0.083 120.609 120.570 -0.074 0.000 2.359 226 I HA 0.383 4.553 4.170 0.000 0.000 0.294 226 I C 0.899 176.918 176.117 -0.163 0.000 0.987 226 I CA -0.988 60.235 61.300 -0.129 0.000 1.225 226 I CB 1.459 39.386 38.000 -0.122 0.000 1.366 226 I HN 0.176 nan 8.210 nan 0.000 0.466 227 R N 5.207 125.551 120.500 -0.260 0.000 2.490 227 R HA 0.496 4.836 4.340 0.000 0.000 0.278 227 R C -1.324 174.825 176.300 -0.252 0.000 1.069 227 R CA -0.374 55.575 56.100 -0.251 0.000 1.080 227 R CB 1.198 31.305 30.300 -0.322 0.000 1.030 227 R HN 0.454 nan 8.270 nan 0.000 0.491 228 V N 7.135 126.943 119.914 -0.176 0.000 2.334 228 V HA 0.114 4.234 4.120 0.000 0.000 0.281 228 V C 1.281 177.299 176.094 -0.126 0.000 1.016 228 V CA -0.442 61.770 62.300 -0.147 0.000 0.832 228 V CB 1.411 33.171 31.823 -0.105 0.000 0.999 228 V HN 0.877 nan 8.190 nan 0.000 0.439 229 L N 3.396 124.534 121.223 -0.141 0.000 2.127 229 L HA -0.091 4.249 4.340 0.000 0.000 0.211 229 L C 1.219 178.084 176.870 -0.009 0.000 1.089 229 L CA 1.205 55.985 54.840 -0.099 0.000 0.757 229 L CB -0.187 41.802 42.059 -0.116 0.000 0.899 229 L HN 0.873 nan 8.230 nan 0.000 0.434 230 N N -0.137 118.559 118.700 -0.006 0.000 2.976 230 N HA 0.262 5.002 4.740 0.000 0.000 0.255 230 N C -2.748 172.781 175.510 0.032 0.000 1.312 230 N CA -1.503 51.570 53.050 0.039 0.000 0.897 230 N CB 0.273 38.780 38.487 0.033 0.000 1.184 230 N HN 0.054 nan 8.380 nan 0.000 0.497 231 P HA 0.191 nan 4.420 nan 0.000 0.276 231 P C -0.369 176.948 177.300 0.029 0.000 1.252 231 P CA -0.034 63.047 63.100 -0.033 0.000 0.802 231 P CB 1.029 32.640 31.700 -0.148 0.000 1.035 232 T N 1.512 116.049 114.554 -0.027 0.000 2.889 232 T HA 0.278 4.628 4.350 0.000 0.000 0.291 232 T C -0.541 174.140 174.700 -0.033 0.000 0.995 232 T CA 0.288 62.414 62.100 0.044 0.000 1.092 232 T CB -0.092 68.783 68.868 0.012 0.000 0.954 232 T HN 0.180 nan 8.240 nan 0.000 0.506 233 Y N 2.178 122.476 120.300 -0.002 0.000 2.434 233 Y HA 0.457 5.007 4.550 0.000 0.000 0.341 233 Y C 0.212 176.112 175.900 -0.001 0.000 0.965 233 Y CA -0.721 57.379 58.100 -0.001 0.000 1.205 233 Y CB 0.603 39.064 38.460 0.001 0.000 1.121 233 Y HN 0.312 nan 8.280 nan 0.000 0.507 234 V N 3.080 123.029 119.914 0.057 0.000 2.834 234 V HA 0.379 4.499 4.120 0.000 0.000 0.313 234 V C -0.494 175.629 176.094 0.048 0.000 1.060 234 V CA -1.259 61.067 62.300 0.043 0.000 0.989 234 V CB 1.785 33.611 31.823 0.004 0.000 1.041 234 V HN 0.542 nan 8.190 nan 0.000 0.459 235 E N 1.803 122.027 120.200 0.039 0.000 2.167 235 E HA 0.582 4.932 4.350 0.000 0.000 0.284 235 E C -0.615 175.997 176.600 0.020 0.000 1.016 235 E CA -0.212 56.209 56.400 0.035 0.000 0.817 235 E CB 1.292 31.010 29.700 0.030 0.000 1.080 235 E HN 0.370 nan 8.360 nan 0.000 0.397 236 V N 0.000 119.925 119.914 0.018 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.306 62.300 0.009 0.000 1.235 236 V CB 0.000 31.824 31.823 0.002 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556