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 1m90_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 1.279 121.494 120.200 0.026 0.000 2.392 96 E HA 0.718 5.068 4.350 0.000 0.000 0.269 96 E C -1.113 175.519 176.600 0.052 0.000 0.924 96 E CA -1.131 55.290 56.400 0.036 0.000 0.784 96 E CB 1.526 31.246 29.700 0.034 0.000 1.292 96 E HN 0.119 nan 8.360 nan 0.000 0.447 97 L N 1.827 123.097 121.223 0.078 0.000 2.367 97 L HA 0.235 4.575 4.340 0.000 0.000 0.275 97 L C -0.081 176.882 176.870 0.155 0.000 1.129 97 L CA -0.211 54.712 54.840 0.138 0.000 0.839 97 L CB 0.664 42.834 42.059 0.184 0.000 1.133 97 L HN 0.480 nan 8.230 nan 0.000 0.453 98 Q N 2.684 122.543 119.800 0.099 0.000 2.305 98 Q HA 0.501 4.841 4.340 0.000 0.000 0.271 98 Q C -0.829 175.023 176.000 -0.246 0.000 1.046 98 Q CA -0.621 55.169 55.803 -0.021 0.000 0.798 98 Q CB 2.506 31.228 28.738 -0.028 0.000 1.286 98 Q HN 0.711 nan 8.270 nan 0.000 0.435 99 A N 2.860 125.374 122.820 -0.509 0.000 2.354 99 A HA 0.507 4.827 4.320 0.000 0.000 0.269 99 A C 0.112 177.478 177.584 -0.364 0.000 1.109 99 A CA -0.300 51.249 52.037 -0.814 0.000 0.800 99 A CB 0.432 18.851 19.000 -0.970 0.000 1.045 99 A HN 0.629 nan 8.150 nan 0.000 0.489 100 R N 0.917 121.244 120.500 -0.289 0.000 2.615 100 R HA 0.518 4.858 4.340 0.000 0.000 0.270 100 R C 0.892 177.106 176.300 -0.144 0.000 1.081 100 R CA 0.851 56.853 56.100 -0.163 0.000 1.154 100 R CB 0.397 30.625 30.300 -0.119 0.000 1.063 100 R HN 1.597 nan 8.270 nan 0.000 0.519 101 G N 0.460 109.199 108.800 -0.101 0.000 2.828 101 G HA2 -0.251 3.709 3.960 0.000 0.000 0.463 101 G HA3 -0.251 3.709 3.960 0.000 0.000 0.463 101 G C -0.286 174.568 174.900 -0.077 0.000 1.394 101 G CA -0.860 44.188 45.100 -0.087 0.000 0.862 101 G HN 0.503 nan 8.290 nan 0.000 0.540 102 L N 1.388 122.571 121.223 -0.066 0.000 2.416 102 L HA 0.163 4.503 4.340 0.000 0.000 0.243 102 L C 2.203 179.049 176.870 -0.041 0.000 1.373 102 L CA 0.269 55.082 54.840 -0.044 0.000 1.227 102 L CB -0.867 41.171 42.059 -0.036 0.000 1.428 102 L HN 0.701 nan 8.230 nan 0.000 0.425 103 T N -0.375 114.152 114.554 -0.044 0.000 2.759 103 T HA -0.130 4.220 4.350 0.000 0.000 0.269 103 T C 1.628 176.337 174.700 0.015 0.000 1.042 103 T CA 1.378 63.462 62.100 -0.028 0.000 1.140 103 T CB 0.016 68.862 68.868 -0.037 0.000 0.864 103 T HN 0.472 nan 8.240 nan 0.000 0.455 104 E N 0.880 121.092 120.200 0.021 0.000 2.481 104 E HA 0.095 4.445 4.350 0.000 0.000 0.195 104 E C 0.819 177.458 176.600 0.066 0.000 1.047 104 E CA 0.055 56.479 56.400 0.040 0.000 0.867 104 E CB 0.006 29.722 29.700 0.026 0.000 0.858 104 E HN 0.463 nan 8.360 nan 0.000 0.513 105 K N 1.664 122.114 120.400 0.084 0.000 2.489 105 K HA 0.028 4.348 4.320 0.000 0.000 0.278 105 K C -0.472 176.289 176.600 0.270 0.000 1.000 105 K CA 0.594 56.970 56.287 0.149 0.000 1.012 105 K CB 0.480 33.068 32.500 0.147 0.000 0.903 105 K HN -0.203 nan 8.250 nan 0.000 0.485 106 T N 6.272 120.908 114.554 0.136 0.000 2.885 106 T HA 0.423 4.773 4.350 0.000 0.000 0.285 106 T C -2.455 172.044 174.700 -0.335 0.000 1.019 106 T CA -1.356 60.684 62.100 -0.099 0.000 1.010 106 T CB 1.735 70.545 68.868 -0.097 0.000 1.022 106 T HN 0.568 nan 8.240 nan 0.000 0.466 107 P HA 0.309 nan 4.420 nan 0.000 0.278 107 P C -1.377 175.726 177.300 -0.329 0.000 1.266 107 P CA -0.549 62.089 63.100 -0.771 0.000 0.807 107 P CB 0.777 31.747 31.700 -1.217 0.000 1.094 108 D N 1.210 121.505 120.400 -0.176 0.000 2.256 108 D HA 0.407 5.047 4.640 0.000 0.000 0.240 108 D C -0.627 175.618 176.300 -0.093 0.000 1.062 108 D CA -0.426 53.511 54.000 -0.106 0.000 0.832 108 D CB 1.184 41.952 40.800 -0.053 0.000 1.135 108 D HN 0.242 nan 8.370 nan 0.000 0.484 109 L N 1.252 122.424 121.223 -0.086 0.000 2.354 109 L HA 0.348 4.688 4.340 0.000 0.000 0.269 109 L C 0.875 177.719 176.870 -0.043 0.000 1.005 109 L CA -1.118 53.684 54.840 -0.064 0.000 0.819 109 L CB 2.060 44.075 42.059 -0.075 0.000 1.311 109 L HN 0.514 nan 8.230 nan 0.000 0.423 110 S N -0.569 115.113 115.700 -0.030 0.000 2.572 110 S HA 0.006 4.476 4.470 0.000 0.000 0.267 110 S C 0.594 175.180 174.600 -0.024 0.000 1.361 110 S CA -0.432 57.755 58.200 -0.022 0.000 1.009 110 S CB 0.686 63.877 63.200 -0.015 0.000 0.888 110 S HN 0.655 nan 8.310 nan 0.000 0.553 111 D N 0.804 121.192 120.400 -0.019 0.000 2.123 111 D HA -0.132 4.508 4.640 0.000 0.000 0.196 111 D C 1.779 178.069 176.300 -0.016 0.000 0.992 111 D CA 1.721 55.710 54.000 -0.019 0.000 0.833 111 D CB -0.305 40.486 40.800 -0.015 0.000 0.954 111 D HN 0.804 nan 8.370 nan 0.000 0.455 112 E N 1.150 121.342 120.200 -0.013 0.000 2.077 112 E HA -0.161 4.190 4.350 0.000 0.000 0.193 112 E C 1.431 178.025 176.600 -0.011 0.000 0.989 112 E CA 1.275 57.669 56.400 -0.010 0.000 0.800 112 E CB -0.080 29.615 29.700 -0.008 0.000 0.746 112 E HN 0.070 nan 8.360 nan 0.000 0.452 113 D N -0.370 120.022 120.400 -0.013 0.000 2.117 113 D HA -0.100 4.540 4.640 0.000 0.000 0.197 113 D C 1.709 177.998 176.300 -0.018 0.000 0.987 113 D CA 1.650 55.642 54.000 -0.014 0.000 0.829 113 D CB -0.471 40.318 40.800 -0.018 0.000 0.961 113 D HN 0.315 nan 8.370 nan 0.000 0.460 114 A N 0.453 123.257 122.820 -0.027 0.000 2.015 114 A HA -0.147 4.173 4.320 0.000 0.000 0.219 114 A C 2.119 179.690 177.584 -0.021 0.000 1.163 114 A CA 1.312 53.329 52.037 -0.032 0.000 0.646 114 A CB -0.387 18.589 19.000 -0.041 0.000 0.806 114 A HN 0.133 nan 8.150 nan 0.000 0.448 115 R N -0.189 120.302 120.500 -0.015 0.000 2.057 115 R HA 0.005 4.345 4.340 0.000 0.000 0.229 115 R C 1.871 178.171 176.300 -0.000 0.000 1.136 115 R CA 1.374 57.469 56.100 -0.008 0.000 0.952 115 R CB -0.390 29.906 30.300 -0.007 0.000 0.848 115 R HN 0.476 nan 8.270 nan 0.000 0.430 116 L N 0.852 122.075 121.223 -0.001 0.000 2.083 116 L HA -0.185 4.155 4.340 0.000 0.000 0.209 116 L C 2.542 179.421 176.870 0.014 0.000 1.083 116 L CA 0.752 55.595 54.840 0.006 0.000 0.752 116 L CB -0.457 41.605 42.059 0.004 0.000 0.899 116 L HN 0.292 nan 8.230 nan 0.000 0.433 117 L N -0.495 120.733 121.223 0.008 0.000 2.046 117 L HA -0.178 4.162 4.340 0.000 0.000 0.208 117 L C 2.447 179.336 176.870 0.032 0.000 1.077 117 L CA 1.899 56.748 54.840 0.015 0.000 0.747 117 L CB -0.521 41.533 42.059 -0.007 0.000 0.896 117 L HN 0.102 nan 8.230 nan 0.000 0.432 118 T N -1.083 113.481 114.554 0.017 0.000 2.867 118 T HA -0.211 4.139 4.350 0.000 0.000 0.268 118 T C 1.711 176.458 174.700 0.078 0.000 1.057 118 T CA 1.461 63.583 62.100 0.036 0.000 1.136 118 T CB -0.067 68.806 68.868 0.008 0.000 0.874 118 T HN 0.476 nan 8.240 nan 0.000 0.466 119 Q N 0.962 120.791 119.800 0.047 0.000 1.990 119 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 119 Q C 2.524 178.553 176.000 0.047 0.000 0.980 119 Q CA 1.270 57.095 55.803 0.038 0.000 0.832 119 Q CB -0.088 28.661 28.738 0.018 0.000 0.897 119 Q HN 0.346 nan 8.270 nan 0.000 0.427 120 R N -0.338 120.193 120.500 0.051 0.000 2.113 120 R HA -0.257 4.084 4.340 0.000 0.000 0.244 120 R C 2.517 178.856 176.300 0.064 0.000 1.142 120 R CA 2.025 58.156 56.100 0.051 0.000 0.953 120 R CB -0.636 29.697 30.300 0.054 0.000 0.860 120 R HN 0.532 nan 8.270 nan 0.000 0.438 121 H N 0.142 119.211 119.070 -0.003 0.000 2.421 121 H HA -0.120 4.436 4.556 0.000 0.000 0.298 121 H C 2.060 177.384 175.328 -0.006 0.000 1.087 121 H CA 1.774 57.819 56.048 -0.005 0.000 1.330 121 H CB 0.056 29.814 29.762 -0.007 0.000 1.388 121 H HN 0.217 nan 8.280 nan 0.000 0.526 122 R N 0.344 120.848 120.500 0.008 0.000 2.080 122 R HA -0.039 4.301 4.340 0.000 0.000 0.222 122 R C 2.341 178.599 176.300 -0.069 0.000 1.107 122 R CA 1.065 57.140 56.100 -0.042 0.000 0.980 122 R CB 0.027 30.349 30.300 0.036 0.000 0.879 122 R HN 0.173 nan 8.270 nan 0.000 0.439 123 V N 0.691 120.583 119.914 -0.036 0.000 2.379 123 V HA 0.011 4.131 4.120 0.000 0.000 0.245 123 V C 1.555 177.626 176.094 -0.038 0.000 1.044 123 V CA 1.320 63.600 62.300 -0.033 0.000 1.036 123 V CB -1.041 30.771 31.823 -0.017 0.000 0.664 123 V HN 0.763 nan 8.190 nan 0.000 0.453 124 G N 1.203 109.979 108.800 -0.039 0.000 2.601 124 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 124 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 124 G C -0.211 174.698 174.900 0.016 0.000 1.289 124 G CA 0.484 45.563 45.100 -0.034 0.000 0.920 124 G HN 0.889 nan 8.290 nan 0.000 0.571 125 K N -1.106 119.295 120.400 0.002 0.000 2.607 125 K HA 0.667 4.987 4.320 0.000 0.000 0.287 125 K C -3.052 173.456 176.600 -0.154 0.000 0.996 125 K CA -1.376 54.927 56.287 0.027 0.000 0.876 125 K CB 1.677 34.263 32.500 0.143 0.000 1.496 125 K HN 0.650 nan 8.250 nan 0.000 0.415 126 P HA 0.101 nan 4.420 nan 0.000 0.274 126 P C -0.054 176.895 177.300 -0.585 0.000 1.237 126 P CA -0.303 62.441 63.100 -0.592 0.000 0.793 126 P CB 0.891 32.051 31.700 -0.900 0.000 0.977 127 Q N 0.071 119.672 119.800 -0.332 0.000 2.181 127 Q HA -0.113 4.227 4.340 0.000 0.000 0.205 127 Q C 0.114 176.076 176.000 -0.064 0.000 0.980 127 Q CA 0.809 56.520 55.803 -0.154 0.000 0.862 127 Q CB -0.541 28.149 28.738 -0.080 0.000 0.905 127 Q HN 0.470 nan 8.270 nan 0.000 0.429 128 F N 0.601 120.470 119.950 -0.135 0.000 3.067 128 F HA -0.237 4.290 4.527 0.000 0.000 0.279 128 F C -0.093 175.761 175.800 0.090 0.000 0.945 128 F CA -0.481 57.394 58.000 -0.210 0.000 0.948 128 F CB -1.350 37.378 39.000 -0.453 0.000 0.898 128 F HN 0.165 nan 8.300 nan 0.000 0.746 129 N N 0.994 119.862 118.700 0.279 0.000 2.493 129 N HA 0.251 4.991 4.740 0.000 0.000 0.275 129 N C 0.393 176.139 175.510 0.393 0.000 1.186 129 N CA -0.624 52.549 53.050 0.204 0.000 0.978 129 N CB 0.693 39.073 38.487 -0.179 0.000 1.184 129 N HN 0.298 nan 8.380 nan 0.000 0.487 130 R N 1.034 121.659 120.500 0.208 0.000 2.640 130 R HA -0.073 4.267 4.340 0.000 0.000 0.270 130 R C 0.342 176.733 176.300 0.152 0.000 1.024 130 R CA -0.176 55.947 56.100 0.038 0.000 1.085 130 R CB 0.406 30.676 30.300 -0.050 0.000 0.963 130 R HN 0.573 nan 8.270 nan 0.000 0.426 131 Q N 3.734 123.537 119.800 0.005 0.000 2.263 131 Q HA -0.130 4.210 4.340 0.000 0.000 0.289 131 Q C -0.802 175.243 176.000 0.075 0.000 1.061 131 Q CA 0.311 56.160 55.803 0.077 0.000 0.927 131 Q CB 0.551 29.285 28.738 -0.006 0.000 1.154 131 Q HN 0.710 nan 8.270 nan 0.000 0.378 132 D N 1.249 121.718 120.400 0.115 0.000 3.012 132 D HA -0.247 4.394 4.640 0.000 0.000 0.222 132 D C 0.824 177.026 176.300 -0.164 0.000 1.167 132 D CA 1.454 55.391 54.000 -0.104 0.000 0.854 132 D CB -1.464 39.257 40.800 -0.132 0.000 1.107 132 D HN 0.970 nan 8.370 nan 0.000 0.421 133 H N 0.011 119.114 119.070 0.056 0.000 2.489 133 H HA -0.137 4.419 4.556 0.000 0.000 0.293 133 H C 1.687 177.038 175.328 0.037 0.000 1.066 133 H CA 1.907 57.977 56.048 0.037 0.000 1.305 133 H CB -0.547 29.263 29.762 0.080 0.000 1.386 133 H HN 0.651 nan 8.280 nan 0.000 0.551 134 H N -0.059 118.519 119.070 -0.820 0.000 2.548 134 H HA 0.258 4.814 4.556 0.000 0.000 0.265 134 H C 1.594 176.791 175.328 -0.218 0.000 0.969 134 H CA 0.081 55.812 56.048 -0.528 0.000 1.155 134 H CB 0.154 29.594 29.762 -0.537 0.000 1.394 134 H HN 0.231 nan 8.280 nan 0.000 0.570 135 K N -0.385 119.617 120.400 -0.663 0.000 2.356 135 K HA 0.124 4.444 4.320 0.000 0.000 0.195 135 K C -0.088 176.388 176.600 -0.206 0.000 1.037 135 K CA 0.202 56.236 56.287 -0.423 0.000 1.014 135 K CB 0.573 32.801 32.500 -0.452 0.000 0.815 135 K HN -0.039 nan 8.250 nan 0.000 0.507 136 K N 0.755 121.056 120.400 -0.164 0.000 2.578 136 K HA 0.199 4.519 4.320 0.000 0.000 0.250 136 K C -0.172 176.401 176.600 -0.044 0.000 0.955 136 K CA -0.219 56.016 56.287 -0.086 0.000 0.825 136 K CB 1.278 33.732 32.500 -0.077 0.000 1.151 136 K HN -0.241 nan 8.250 nan 0.000 0.432 137 K N 1.636 122.021 120.400 -0.025 0.000 2.103 137 K HA -0.192 4.128 4.320 0.000 0.000 0.207 137 K C 1.352 177.956 176.600 0.007 0.000 1.048 137 K CA 1.693 57.980 56.287 0.000 0.000 0.930 137 K CB 0.055 32.555 32.500 0.001 0.000 0.716 137 K HN 0.526 nan 8.250 nan 0.000 0.444 138 R N 0.488 120.985 120.500 -0.005 0.000 2.285 138 R HA -0.008 4.332 4.340 0.000 0.000 0.213 138 R C 0.156 176.457 176.300 0.002 0.000 1.068 138 R CA 0.529 56.628 56.100 -0.002 0.000 1.004 138 R CB -0.151 30.143 30.300 -0.010 0.000 0.873 138 R HN -0.147 nan 8.270 nan 0.000 0.467 139 V N 3.015 122.932 119.914 0.006 0.000 2.333 139 V HA 0.141 4.262 4.120 0.000 0.000 0.274 139 V C 0.370 176.503 176.094 0.065 0.000 1.028 139 V CA -0.577 61.734 62.300 0.018 0.000 0.851 139 V CB 1.097 32.922 31.823 0.004 0.000 1.000 139 V HN 0.457 nan 8.190 nan 0.000 0.456 140 S N 3.205 118.936 115.700 0.053 0.000 2.624 140 S HA 0.123 4.593 4.470 0.000 0.000 0.263 140 S C 1.310 175.952 174.600 0.071 0.000 1.287 140 S CA 0.374 58.613 58.200 0.065 0.000 0.990 140 S CB 1.303 64.522 63.200 0.032 0.000 0.950 140 S HN 0.625 nan 8.310 nan 0.000 0.561 141 T N 0.958 115.519 114.554 0.011 0.000 2.867 141 T HA 0.014 4.364 4.350 0.000 0.000 0.268 141 T C 1.069 175.742 174.700 -0.044 0.000 1.057 141 T CA 1.179 63.193 62.100 -0.144 0.000 1.136 141 T CB -0.664 68.075 68.868 -0.215 0.000 0.874 141 T HN 0.763 nan 8.240 nan 0.000 0.466 142 S N 1.686 117.392 115.700 0.009 0.000 2.702 142 S HA -0.067 4.403 4.470 0.000 0.000 0.314 142 S C -0.185 174.469 174.600 0.091 0.000 1.244 142 S CA -0.493 57.740 58.200 0.055 0.000 1.058 142 S CB -0.165 63.057 63.200 0.036 0.000 0.783 142 S HN 0.494 nan 8.310 nan 0.000 0.503 143 W N 6.920 128.205 121.300 -0.025 0.000 2.251 143 W HA 0.236 4.896 4.660 0.000 0.000 0.327 143 W C -0.299 176.207 176.519 -0.021 0.000 1.361 143 W CA -0.377 56.956 57.345 -0.020 0.000 1.234 143 W CB 0.354 29.791 29.460 -0.039 0.000 1.212 143 W HN 0.585 nan 8.180 nan 0.000 0.557 144 R N 5.063 124.973 120.500 -0.984 0.000 2.621 144 R HA 0.173 4.513 4.340 0.000 0.000 0.284 144 R C -0.535 175.077 176.300 -1.146 0.000 0.998 144 R CA -1.127 54.524 56.100 -0.750 0.000 0.895 144 R CB 2.026 32.094 30.300 -0.387 0.000 1.195 144 R HN 0.532 nan 8.270 nan 0.000 0.450 145 K N 4.401 124.464 120.400 -0.561 0.000 2.412 145 K HA 0.119 4.439 4.320 0.000 0.000 0.284 145 K C -1.881 174.556 176.600 -0.272 0.000 1.046 145 K CA -1.001 55.114 56.287 -0.285 0.000 0.999 145 K CB 0.472 32.970 32.500 -0.003 0.000 0.941 145 K HN 0.220 nan 8.250 nan 0.000 0.474 146 P HA 0.026 nan 4.420 nan 0.000 0.271 146 P C -0.722 176.538 177.300 -0.067 0.000 1.233 146 P CA 0.063 63.074 63.100 -0.148 0.000 0.764 146 P CB 0.802 32.450 31.700 -0.086 0.000 0.825 147 R N 1.974 122.435 120.500 -0.066 0.000 2.373 147 R HA 0.156 4.496 4.340 0.000 0.000 0.221 147 R C 1.271 177.557 176.300 -0.024 0.000 0.893 147 R CA -0.158 55.920 56.100 -0.036 0.000 1.049 147 R CB 0.273 30.549 30.300 -0.040 0.000 1.119 147 R HN 0.511 nan 8.270 nan 0.000 0.535 148 G N 1.751 110.535 108.800 -0.027 0.000 2.305 148 G HA2 -0.097 3.863 3.960 0.000 0.000 0.243 148 G HA3 -0.097 3.863 3.960 0.000 0.000 0.243 148 G C 0.794 175.690 174.900 -0.007 0.000 1.288 148 G CA -0.285 44.804 45.100 -0.018 0.000 0.901 148 G HN 0.109 nan 8.290 nan 0.000 0.516 149 Q N 1.560 121.357 119.800 -0.004 0.000 2.234 149 Q HA -0.079 4.261 4.340 0.000 0.000 0.206 149 Q C 2.263 178.266 176.000 0.005 0.000 0.980 149 Q CA 1.094 56.898 55.803 0.001 0.000 0.869 149 Q CB -0.037 28.702 28.738 0.001 0.000 0.912 149 Q HN 0.710 nan 8.270 nan 0.000 0.436 150 L N 0.082 121.306 121.223 0.002 0.000 2.640 150 L HA 0.176 4.516 4.340 0.000 0.000 0.230 150 L C 0.887 177.761 176.870 0.007 0.000 1.123 150 L CA -0.387 54.456 54.840 0.005 0.000 0.900 150 L CB 0.369 42.429 42.059 0.002 0.000 1.146 150 L HN -0.108 nan 8.230 nan 0.000 0.484 151 S N 0.823 116.526 115.700 0.005 0.000 2.626 151 S HA -0.060 4.410 4.470 0.000 0.000 0.303 151 S C 1.451 176.064 174.600 0.022 0.000 1.256 151 S CA -0.209 57.996 58.200 0.008 0.000 1.069 151 S CB 0.439 63.641 63.200 0.002 0.000 0.807 151 S HN 0.153 nan 8.310 nan 0.000 0.500 152 K N 4.148 124.563 120.400 0.025 0.000 2.057 152 K HA -0.128 4.192 4.320 0.000 0.000 0.206 152 K C 2.130 178.760 176.600 0.051 0.000 1.050 152 K CA 1.527 57.835 56.287 0.035 0.000 0.935 152 K CB -0.631 31.889 32.500 0.035 0.000 0.715 152 K HN 0.842 nan 8.250 nan 0.000 0.439 153 Q N 1.018 120.854 119.800 0.060 0.000 2.020 153 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 153 Q C 2.303 178.360 176.000 0.095 0.000 0.982 153 Q CA 1.393 57.251 55.803 0.090 0.000 0.838 153 Q CB -0.027 28.775 28.738 0.106 0.000 0.899 153 Q HN 0.193 nan 8.270 nan 0.000 0.423 154 R N 0.144 120.686 120.500 0.070 0.000 2.139 154 R HA -0.145 4.195 4.340 0.000 0.000 0.243 154 R C 1.837 178.177 176.300 0.067 0.000 1.145 154 R CA 1.582 57.724 56.100 0.070 0.000 0.976 154 R CB -0.026 30.298 30.300 0.040 0.000 0.866 154 R HN 0.209 nan 8.270 nan 0.000 0.449 155 R N -0.767 119.766 120.500 0.055 0.000 2.323 155 R HA 0.048 4.388 4.340 0.000 0.000 0.198 155 R C 0.713 177.047 176.300 0.057 0.000 0.988 155 R CA 0.559 56.688 56.100 0.049 0.000 1.041 155 R CB 0.278 30.600 30.300 0.037 0.000 0.926 155 R HN 0.500 nan 8.270 nan 0.000 0.476 156 G N 1.765 110.609 108.800 0.073 0.000 2.225 156 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 156 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 156 G C 0.049 174.987 174.900 0.065 0.000 1.060 156 G CA -0.232 44.916 45.100 0.079 0.000 0.833 156 G HN 0.264 nan 8.290 nan 0.000 0.498 157 I N 0.451 121.056 120.570 0.059 0.000 2.471 157 I HA 0.138 4.308 4.170 0.000 0.000 0.286 157 I C 1.221 177.368 176.117 0.049 0.000 1.079 157 I CA -0.373 60.955 61.300 0.047 0.000 1.398 157 I CB 0.936 38.960 38.000 0.040 0.000 1.403 157 I HN 0.199 nan 8.210 nan 0.000 0.530 158 K N 5.723 126.148 120.400 0.042 0.000 2.466 158 K HA 0.068 4.388 4.320 0.000 0.000 0.278 158 K C 0.911 177.531 176.600 0.033 0.000 1.048 158 K CA 1.103 57.413 56.287 0.038 0.000 1.088 158 K CB 0.109 32.626 32.500 0.029 0.000 0.884 158 K HN 0.955 nan 8.250 nan 0.000 0.478 159 G N 3.990 112.810 108.800 0.033 0.000 2.218 159 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 159 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 159 G C 0.420 175.341 174.900 0.034 0.000 0.994 159 G CA -0.213 44.902 45.100 0.024 0.000 0.637 159 G HN 0.590 nan 8.290 nan 0.000 0.505 160 K N 1.393 121.824 120.400 0.051 0.000 2.446 160 K HA 0.477 4.798 4.320 0.000 0.000 0.203 160 K C 1.152 177.809 176.600 0.094 0.000 1.027 160 K CA 0.621 56.951 56.287 0.071 0.000 1.166 160 K CB 0.101 32.645 32.500 0.073 0.000 0.869 160 K HN 1.715 nan 8.250 nan 0.000 0.504 161 G N 1.725 110.568 108.800 0.072 0.000 2.722 161 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 161 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 161 G C -0.972 173.987 174.900 0.098 0.000 1.282 161 G CA -0.861 44.282 45.100 0.072 0.000 0.817 161 G HN 0.191 nan 8.290 nan 0.000 0.605 162 D N 0.499 120.910 120.400 0.019 0.000 2.372 162 D HA 0.430 5.070 4.640 0.000 0.000 0.243 162 D C 0.679 177.068 176.300 0.148 0.000 1.121 162 D CA 0.675 54.699 54.000 0.040 0.000 0.898 162 D CB 1.125 41.822 40.800 -0.172 0.000 1.202 162 D HN 0.339 nan 8.370 nan 0.000 0.428 163 T N 1.125 115.782 114.554 0.171 0.000 2.799 163 T HA 0.204 4.554 4.350 0.000 0.000 0.286 163 T C 0.250 174.867 174.700 -0.138 0.000 0.973 163 T CA -0.622 61.578 62.100 0.166 0.000 1.035 163 T CB 1.131 70.140 68.868 0.234 0.000 0.932 163 T HN 0.004 nan 8.240 nan 0.000 0.469 164 V N 5.347 124.891 119.914 -0.618 0.000 2.584 164 V HA 0.093 4.213 4.120 0.000 0.000 0.303 164 V C 0.535 176.437 176.094 -0.321 0.000 1.035 164 V CA 0.805 62.549 62.300 -0.926 0.000 1.172 164 V CB -0.126 30.995 31.823 -1.171 0.000 0.896 164 V HN 0.842 nan 8.190 nan 0.000 0.486 165 E N 2.456 122.556 120.200 -0.167 0.000 2.383 165 E HA 0.565 4.915 4.350 0.000 0.000 0.275 165 E C 0.635 177.294 176.600 0.099 0.000 0.918 165 E CA -0.349 56.090 56.400 0.066 0.000 0.764 165 E CB 1.985 31.826 29.700 0.234 0.000 1.252 165 E HN 0.530 nan 8.360 nan 0.000 0.449 166 A N 1.513 124.366 122.820 0.055 0.000 1.978 166 A HA -0.130 4.190 4.320 0.000 0.000 0.220 166 A C 1.919 179.543 177.584 0.067 0.000 1.170 166 A CA 2.047 54.108 52.037 0.040 0.000 0.636 166 A CB -0.990 18.021 19.000 0.019 0.000 0.810 166 A HN 0.736 nan 8.150 nan 0.000 0.448 167 G N -1.771 107.072 108.800 0.071 0.000 2.516 167 G HA2 -0.174 3.786 3.960 0.000 0.000 0.221 167 G HA3 -0.174 3.786 3.960 0.000 0.000 0.221 167 G C 1.060 175.919 174.900 -0.069 0.000 1.107 167 G CA 0.916 46.007 45.100 -0.015 0.000 0.747 167 G HN 0.483 nan 8.290 nan 0.000 0.567 168 F N 0.628 120.583 119.950 0.009 0.000 2.797 168 F HA 0.308 4.836 4.527 0.000 0.000 0.302 168 F C 1.563 177.376 175.800 0.022 0.000 1.130 168 F CA -0.346 57.682 58.000 0.047 0.000 1.387 168 F CB 0.193 39.275 39.000 0.136 0.000 1.107 168 F HN -0.172 nan 8.300 nan 0.000 0.577 169 R N 1.211 121.791 120.500 0.132 0.000 2.697 169 R HA 0.026 4.366 4.340 0.000 0.000 0.265 169 R C 0.721 177.054 176.300 0.055 0.000 1.009 169 R CA 0.196 56.338 56.100 0.071 0.000 1.099 169 R CB 0.162 30.482 30.300 0.033 0.000 0.965 169 R HN 0.197 nan 8.270 nan 0.000 0.428 170 S N 2.248 117.976 115.700 0.047 0.000 2.632 170 S HA 0.428 4.898 4.470 0.000 0.000 0.267 170 S C -2.357 172.257 174.600 0.022 0.000 1.276 170 S CA -1.414 56.808 58.200 0.037 0.000 0.998 170 S CB 0.880 64.103 63.200 0.039 0.000 0.953 170 S HN 0.286 nan 8.310 nan 0.000 0.547 171 P HA 0.158 nan 4.420 nan 0.000 0.264 171 P C 0.806 178.114 177.300 0.013 0.000 1.193 171 P CA 0.030 63.137 63.100 0.012 0.000 0.763 171 P CB 0.129 31.835 31.700 0.011 0.000 0.810 172 T N 2.891 117.450 114.554 0.010 0.000 2.624 172 T HA -0.266 4.084 4.350 0.000 0.000 0.268 172 T C 1.747 176.455 174.700 0.012 0.000 1.041 172 T CA 2.181 64.287 62.100 0.011 0.000 1.159 172 T CB -0.627 68.246 68.868 0.007 0.000 0.863 172 T HN 0.495 nan 8.240 nan 0.000 0.434 173 A N -0.140 122.686 122.820 0.010 0.000 2.131 173 A HA 0.012 4.332 4.320 0.000 0.000 0.220 173 A C 2.176 179.768 177.584 0.014 0.000 1.158 173 A CA 1.319 53.362 52.037 0.010 0.000 0.665 173 A CB -0.243 18.760 19.000 0.006 0.000 0.795 173 A HN 0.439 nan 8.150 nan 0.000 0.460 174 V N -1.488 118.436 119.914 0.017 0.000 3.548 174 V HA 0.138 4.258 4.120 0.000 0.000 0.279 174 V C 0.998 177.110 176.094 0.030 0.000 1.446 174 V CA -0.241 62.073 62.300 0.023 0.000 1.023 174 V CB -0.265 31.571 31.823 0.021 0.000 0.820 174 V HN 0.549 nan 8.190 nan 0.000 0.438 175 R N 1.342 121.858 120.500 0.027 0.000 2.501 175 R HA 0.193 4.533 4.340 0.000 0.000 0.319 175 R C 1.320 177.640 176.300 0.033 0.000 0.913 175 R CA 1.423 57.540 56.100 0.028 0.000 1.104 175 R CB -0.310 30.004 30.300 0.023 0.000 0.901 175 R HN 0.534 nan 8.270 nan 0.000 0.407 176 G N 3.184 112.006 108.800 0.037 0.000 2.194 176 G HA2 -0.276 3.684 3.960 0.000 0.000 0.236 176 G HA3 -0.276 3.684 3.960 0.000 0.000 0.236 176 G C -0.113 174.825 174.900 0.064 0.000 0.987 176 G CA 0.068 45.194 45.100 0.044 0.000 0.635 176 G HN 0.570 nan 8.290 nan 0.000 0.520 177 K N 1.026 121.467 120.400 0.068 0.000 2.270 177 K HA 0.301 4.621 4.320 0.000 0.000 0.276 177 K C 0.629 177.305 176.600 0.126 0.000 1.023 177 K CA -0.694 55.655 56.287 0.104 0.000 0.955 177 K CB 0.504 33.054 32.500 0.084 0.000 0.975 177 K HN 0.377 nan 8.250 nan 0.000 0.471 178 H N 4.648 123.767 119.070 0.082 0.000 2.948 178 H HA -0.013 4.543 4.556 0.000 0.000 0.351 178 H C -1.579 173.792 175.328 0.072 0.000 1.079 178 H CA -1.075 55.024 56.048 0.086 0.000 1.407 178 H CB 1.089 30.928 29.762 0.128 0.000 1.373 178 H HN 0.445 nan 8.280 nan 0.000 0.605 179 P HA -0.178 nan 4.420 nan 0.000 0.222 179 P C 1.213 178.569 177.300 0.094 0.000 1.142 179 P CA 1.638 64.714 63.100 -0.039 0.000 0.788 179 P CB 0.080 31.712 31.700 -0.113 0.000 0.767 180 S N -1.781 114.127 115.700 0.346 0.000 2.489 180 S HA 0.197 4.667 4.470 0.000 0.000 0.228 180 S C 1.792 176.403 174.600 0.019 0.000 0.995 180 S CA 0.974 59.304 58.200 0.217 0.000 0.934 180 S CB -0.899 62.501 63.200 0.334 0.000 0.771 180 S HN 0.331 nan 8.310 nan 0.000 0.522 181 G N -0.009 108.826 108.800 0.059 0.000 2.253 181 G HA2 -0.162 3.798 3.960 0.000 0.000 0.209 181 G HA3 -0.162 3.798 3.960 0.000 0.000 0.209 181 G C 0.018 174.891 174.900 -0.045 0.000 0.997 181 G CA -0.345 44.721 45.100 -0.057 0.000 0.640 181 G HN 0.473 nan 8.290 nan 0.000 0.496 182 F N 1.886 121.865 119.950 0.048 0.000 2.490 182 F HA 0.479 5.006 4.527 0.000 0.000 0.336 182 F C 0.983 176.806 175.800 0.038 0.000 1.178 182 F CA -0.065 57.943 58.000 0.013 0.000 1.301 182 F CB 0.591 39.559 39.000 -0.053 0.000 1.175 182 F HN -0.091 nan 8.300 nan 0.000 0.593 183 E N 1.923 122.292 120.200 0.281 0.000 2.175 183 E HA 0.181 4.531 4.350 0.000 0.000 0.278 183 E C -0.640 176.024 176.600 0.108 0.000 0.969 183 E CA -0.445 56.047 56.400 0.154 0.000 0.796 183 E CB 1.421 31.185 29.700 0.107 0.000 1.104 183 E HN 0.562 nan 8.360 nan 0.000 0.395 184 E N 0.984 121.232 120.200 0.081 0.000 2.349 184 E HA 0.357 4.707 4.350 0.000 0.000 0.265 184 E C -0.623 175.976 176.600 -0.002 0.000 1.064 184 E CA -0.568 55.847 56.400 0.025 0.000 0.886 184 E CB 1.642 31.371 29.700 0.049 0.000 1.036 184 E HN 0.083 nan 8.360 nan 0.000 0.413 185 V N 2.786 122.676 119.914 -0.040 0.000 2.488 185 V HA 0.206 4.326 4.120 0.000 0.000 0.293 185 V C -0.249 175.797 176.094 -0.079 0.000 1.027 185 V CA -0.817 61.454 62.300 -0.048 0.000 0.862 185 V CB 1.475 33.266 31.823 -0.054 0.000 1.008 185 V HN 0.548 nan 8.190 nan 0.000 0.428 186 R N 3.199 123.648 120.500 -0.084 0.000 2.401 186 R HA 0.488 4.828 4.340 0.000 0.000 0.299 186 R C -0.874 175.276 176.300 -0.251 0.000 1.064 186 R CA 0.272 56.277 56.100 -0.157 0.000 1.000 186 R CB 1.032 31.257 30.300 -0.125 0.000 0.973 186 R HN 0.526 nan 8.270 nan 0.000 0.438 187 V N 5.800 125.526 119.914 -0.314 0.000 2.588 187 V HA 0.316 4.436 4.120 0.000 0.000 0.304 187 V C -0.233 175.641 176.094 -0.366 0.000 1.042 187 V CA -0.405 61.725 62.300 -0.282 0.000 0.877 187 V CB 1.741 33.479 31.823 -0.140 0.000 0.996 187 V HN 0.978 nan 8.190 nan 0.000 0.425 188 H N 5.540 124.605 119.070 -0.008 0.000 2.750 188 H HA 0.298 4.854 4.556 0.000 0.000 0.263 188 H C 0.520 175.844 175.328 -0.007 0.000 0.964 188 H CA 0.663 56.707 56.048 -0.006 0.000 1.205 188 H CB 0.690 30.451 29.762 -0.003 0.000 1.454 188 H HN 0.832 nan 8.280 nan 0.000 0.503 189 N N -1.328 117.421 118.700 0.081 0.000 3.449 189 N HA 0.058 4.798 4.740 0.000 0.000 0.312 189 N C 0.279 175.798 175.510 0.015 0.000 1.582 189 N CA -0.517 52.561 53.050 0.046 0.000 0.850 189 N CB 1.602 40.120 38.487 0.052 0.000 1.822 189 N HN -0.266 nan 8.380 nan 0.000 0.577 190 V N 0.640 120.559 119.914 0.009 0.000 2.453 190 V HA -0.150 3.970 4.120 0.000 0.000 0.247 190 V C 1.490 177.583 176.094 -0.001 0.000 1.048 190 V CA 1.697 63.996 62.300 -0.002 0.000 1.049 190 V CB -0.781 31.040 31.823 -0.003 0.000 0.672 190 V HN 0.615 nan 8.190 nan 0.000 0.457 191 D N 0.178 120.582 120.400 0.007 0.000 2.218 191 D HA -0.155 4.485 4.640 0.000 0.000 0.204 191 D C 1.741 178.045 176.300 0.006 0.000 0.976 191 D CA 1.088 55.092 54.000 0.007 0.000 0.853 191 D CB -0.223 40.584 40.800 0.012 0.000 0.939 191 D HN 0.436 nan 8.370 nan 0.000 0.481 192 D N 0.214 120.620 120.400 0.010 0.000 2.310 192 D HA -0.058 4.582 4.640 0.000 0.000 0.212 192 D C 2.133 178.423 176.300 -0.017 0.000 0.965 192 D CA 0.164 54.166 54.000 0.003 0.000 0.879 192 D CB 0.006 40.807 40.800 0.001 0.000 0.921 192 D HN 0.303 nan 8.370 nan 0.000 0.510 193 L N 0.469 121.679 121.223 -0.022 0.000 2.376 193 L HA -0.005 4.335 4.340 0.000 0.000 0.219 193 L C 1.150 178.006 176.870 -0.023 0.000 1.133 193 L CA 0.307 55.128 54.840 -0.031 0.000 0.816 193 L CB -0.152 41.887 42.059 -0.033 0.000 0.933 193 L HN -0.089 nan 8.230 nan 0.000 0.449 194 E N 0.142 120.334 120.200 -0.014 0.000 2.257 194 E HA 0.248 4.598 4.350 0.000 0.000 0.278 194 E C 0.904 177.499 176.600 -0.008 0.000 1.049 194 E CA 0.644 57.039 56.400 -0.009 0.000 0.876 194 E CB 0.490 30.188 29.700 -0.004 0.000 1.035 194 E HN 0.264 nan 8.360 nan 0.000 0.419 195 G N 2.829 111.624 108.800 -0.007 0.000 2.176 195 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 195 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 195 G C 0.041 174.937 174.900 -0.006 0.000 0.986 195 G CA 0.003 45.101 45.100 -0.004 0.000 0.643 195 G HN 0.505 nan 8.290 nan 0.000 0.522 196 V N 2.123 122.029 119.914 -0.014 0.000 2.432 196 V HA 0.401 4.521 4.120 0.000 0.000 0.271 196 V C 0.233 176.319 176.094 -0.014 0.000 1.046 196 V CA -0.396 61.893 62.300 -0.019 0.000 0.945 196 V CB 1.665 33.465 31.823 -0.040 0.000 0.992 196 V HN 0.354 nan 8.190 nan 0.000 0.471 197 D N 4.530 124.930 120.400 0.001 0.000 2.374 197 D HA 0.152 4.792 4.640 0.000 0.000 0.240 197 D C 1.283 177.598 176.300 0.024 0.000 1.229 197 D CA 0.105 54.114 54.000 0.016 0.000 0.895 197 D CB 1.585 42.404 40.800 0.032 0.000 1.046 197 D HN 0.630 nan 8.370 nan 0.000 0.498 198 G N 3.433 112.239 108.800 0.009 0.000 2.653 198 G HA2 -0.204 3.756 3.960 0.000 0.000 0.212 198 G HA3 -0.204 3.756 3.960 0.000 0.000 0.212 198 G C 1.012 175.982 174.900 0.116 0.000 1.138 198 G CA 0.141 45.243 45.100 0.004 0.000 0.782 198 G HN 0.468 nan 8.290 nan 0.000 0.535 199 D N -0.579 119.903 120.400 0.137 0.000 2.262 199 D HA 0.015 4.655 4.640 0.000 0.000 0.212 199 D C 2.260 178.710 176.300 0.251 0.000 0.964 199 D CA 0.859 54.964 54.000 0.175 0.000 0.875 199 D CB 0.185 41.034 40.800 0.080 0.000 0.996 199 D HN 0.160 nan 8.370 nan 0.000 0.497 200 T N 0.269 114.952 114.554 0.215 0.000 3.034 200 T HA 0.090 4.440 4.350 0.000 0.000 0.248 200 T C 0.404 175.321 174.700 0.361 0.000 1.040 200 T CA 0.303 62.529 62.100 0.209 0.000 1.107 200 T CB 0.808 69.737 68.868 0.101 0.000 0.932 200 T HN 0.062 nan 8.240 nan 0.000 0.474 201 E N 0.277 120.621 120.200 0.240 0.000 2.277 201 E HA 0.728 5.078 4.350 0.000 0.000 0.266 201 E C -1.014 175.417 176.600 -0.282 0.000 0.901 201 E CA -0.880 55.574 56.400 0.091 0.000 0.782 201 E CB 2.252 31.962 29.700 0.016 0.000 1.228 201 E HN 0.226 nan 8.360 nan 0.000 0.424 202 A N 1.395 123.942 122.820 -0.455 0.000 2.350 202 A HA 0.708 5.028 4.320 0.000 0.000 0.318 202 A C -1.119 176.276 177.584 -0.316 0.000 1.132 202 A CA -0.670 50.965 52.037 -0.671 0.000 0.811 202 A CB 1.759 20.186 19.000 -0.956 0.000 1.313 202 A HN 0.360 nan 8.150 nan 0.000 0.454 203 V N 0.399 120.153 119.914 -0.266 0.000 2.715 203 V HA 0.699 4.819 4.120 0.000 0.000 0.310 203 V C -0.297 175.712 176.094 -0.141 0.000 1.054 203 V CA -0.751 61.448 62.300 -0.169 0.000 0.928 203 V CB 1.792 33.530 31.823 -0.142 0.000 1.007 203 V HN 0.935 nan 8.190 nan 0.000 0.437 204 R N 5.060 125.493 120.500 -0.111 0.000 2.409 204 R HA 0.574 4.914 4.340 0.000 0.000 0.313 204 R C -1.031 175.209 176.300 -0.099 0.000 0.953 204 R CA -0.558 55.492 56.100 -0.083 0.000 0.849 204 R CB 1.203 31.473 30.300 -0.050 0.000 1.171 204 R HN 0.723 nan 8.270 nan 0.000 0.458 205 I N 4.387 124.912 120.570 -0.076 0.000 2.379 205 I HA 0.188 4.358 4.170 0.000 0.000 0.290 205 I C 0.810 176.893 176.117 -0.056 0.000 1.063 205 I CA -0.344 60.910 61.300 -0.077 0.000 1.351 205 I CB 1.318 39.292 38.000 -0.043 0.000 1.410 205 I HN 0.738 nan 8.210 nan 0.000 0.505 206 A N 4.867 127.632 122.820 -0.093 0.000 2.603 206 A HA -0.041 4.279 4.320 0.000 0.000 0.235 206 A C 1.591 179.198 177.584 0.039 0.000 1.035 206 A CA 0.661 52.697 52.037 -0.003 0.000 0.755 206 A CB 0.147 19.233 19.000 0.143 0.000 0.954 206 A HN 0.954 nan 8.150 nan 0.000 0.511 207 S N 2.020 117.747 115.700 0.044 0.000 2.419 207 S HA -0.183 4.287 4.470 0.000 0.000 0.233 207 S C 1.530 176.157 174.600 0.044 0.000 1.016 207 S CA 1.542 59.765 58.200 0.039 0.000 0.974 207 S CB -0.272 62.949 63.200 0.035 0.000 0.786 207 S HN 0.757 nan 8.310 nan 0.000 0.492 208 K N 0.834 121.269 120.400 0.059 0.000 2.211 208 K HA 0.096 4.416 4.320 0.000 0.000 0.203 208 K C 0.190 176.818 176.600 0.048 0.000 1.050 208 K CA 0.481 56.798 56.287 0.050 0.000 0.945 208 K CB -0.400 32.131 32.500 0.052 0.000 0.732 208 K HN 0.277 nan 8.250 nan 0.000 0.451 209 V N 1.967 121.917 119.914 0.061 0.000 2.617 209 V HA -0.022 4.098 4.120 0.000 0.000 0.304 209 V C 1.050 177.162 176.094 0.031 0.000 1.040 209 V CA 0.013 62.343 62.300 0.049 0.000 1.149 209 V CB 0.651 32.504 31.823 0.049 0.000 0.914 209 V HN 0.294 nan 8.190 nan 0.000 0.487 210 G N 2.855 111.670 108.800 0.025 0.000 2.562 210 G HA2 0.460 4.420 3.960 0.000 0.000 0.275 210 G HA3 0.460 4.420 3.960 0.000 0.000 0.275 210 G C 1.034 175.943 174.900 0.016 0.000 1.196 210 G CA -0.053 45.058 45.100 0.019 0.000 0.908 210 G HN 1.016 nan 8.290 nan 0.000 0.524 211 A N 0.220 123.049 122.820 0.015 0.000 1.917 211 A HA -0.143 4.177 4.320 0.000 0.000 0.219 211 A C 2.341 179.930 177.584 0.009 0.000 1.182 211 A CA 2.048 54.093 52.037 0.013 0.000 0.633 211 A CB -0.524 18.484 19.000 0.013 0.000 0.819 211 A HN 0.691 nan 8.150 nan 0.000 0.448 212 R N -0.318 120.187 120.500 0.008 0.000 2.083 212 R HA -0.188 4.153 4.340 0.000 0.000 0.237 212 R C 2.295 178.597 176.300 0.004 0.000 1.137 212 R CA 2.118 58.221 56.100 0.005 0.000 0.951 212 R CB -0.274 30.029 30.300 0.006 0.000 0.851 212 R HN 0.541 nan 8.270 nan 0.000 0.434 213 K N -0.032 120.372 120.400 0.007 0.000 2.155 213 K HA -0.075 4.245 4.320 0.000 0.000 0.203 213 K C 2.204 178.806 176.600 0.003 0.000 1.052 213 K CA 0.838 57.129 56.287 0.007 0.000 0.948 213 K CB 0.096 32.604 32.500 0.013 0.000 0.728 213 K HN 0.131 nan 8.250 nan 0.000 0.448 214 R N 0.619 121.121 120.500 0.004 0.000 2.081 214 R HA -0.168 4.172 4.340 0.000 0.000 0.235 214 R C 2.238 178.533 176.300 -0.009 0.000 1.131 214 R CA 1.836 57.935 56.100 -0.002 0.000 0.960 214 R CB -0.161 30.141 30.300 0.003 0.000 0.856 214 R HN 0.355 nan 8.270 nan 0.000 0.436 215 E N 0.720 120.916 120.200 -0.007 0.000 2.058 215 E HA -0.248 4.102 4.350 0.000 0.000 0.194 215 E C 2.006 178.598 176.600 -0.014 0.000 0.997 215 E CA 1.429 57.822 56.400 -0.011 0.000 0.801 215 E CB 0.105 29.801 29.700 -0.007 0.000 0.746 215 E HN 0.250 nan 8.360 nan 0.000 0.450 216 R N 0.077 120.571 120.500 -0.010 0.000 2.073 216 R HA -0.100 4.240 4.340 0.000 0.000 0.234 216 R C 2.573 178.864 176.300 -0.016 0.000 1.134 216 R CA 1.626 57.719 56.100 -0.011 0.000 0.952 216 R CB -0.340 29.956 30.300 -0.007 0.000 0.850 216 R HN 0.300 nan 8.270 nan 0.000 0.433 217 I N 0.839 121.399 120.570 -0.016 0.000 2.163 217 I HA -0.272 3.898 4.170 0.000 0.000 0.243 217 I C 2.132 178.228 176.117 -0.034 0.000 1.085 217 I CA 1.466 62.752 61.300 -0.024 0.000 1.347 217 I CB -0.311 37.676 38.000 -0.023 0.000 1.044 217 I HN 0.256 nan 8.210 nan 0.000 0.408 218 E N 0.594 120.773 120.200 -0.035 0.000 2.153 218 E HA -0.265 4.085 4.350 0.000 0.000 0.194 218 E C 2.033 178.606 176.600 -0.045 0.000 0.988 218 E CA 1.542 57.914 56.400 -0.045 0.000 0.811 218 E CB -0.034 29.639 29.700 -0.045 0.000 0.746 218 E HN 0.650 nan 8.360 nan 0.000 0.466 219 E N 0.606 120.785 120.200 -0.035 0.000 2.170 219 E HA -0.144 4.206 4.350 0.000 0.000 0.191 219 E C 1.755 178.336 176.600 -0.031 0.000 0.981 219 E CA 0.754 57.134 56.400 -0.033 0.000 0.830 219 E CB -0.043 29.641 29.700 -0.026 0.000 0.775 219 E HN 0.139 nan 8.360 nan 0.000 0.470 220 E N 0.242 120.424 120.200 -0.029 0.000 2.371 220 E HA 0.038 4.388 4.350 0.000 0.000 0.194 220 E C 1.820 178.399 176.600 -0.034 0.000 1.012 220 E CA 0.592 56.976 56.400 -0.027 0.000 0.860 220 E CB 0.127 29.814 29.700 -0.022 0.000 0.811 220 E HN 0.411 nan 8.360 nan 0.000 0.502 221 A N 0.965 123.759 122.820 -0.044 0.000 1.898 221 A HA -0.173 4.147 4.320 0.000 0.000 0.214 221 A C 1.976 179.525 177.584 -0.058 0.000 1.183 221 A CA 1.341 53.344 52.037 -0.056 0.000 0.622 221 A CB -0.335 18.623 19.000 -0.070 0.000 0.824 221 A HN 0.312 nan 8.150 nan 0.000 0.444 222 E N 0.192 120.359 120.200 -0.054 0.000 2.051 222 E HA -0.235 4.115 4.350 0.000 0.000 0.192 222 E C 1.084 177.661 176.600 -0.039 0.000 0.991 222 E CA 1.491 57.860 56.400 -0.051 0.000 0.799 222 E CB -0.221 29.449 29.700 -0.049 0.000 0.748 222 E HN 0.499 nan 8.360 nan 0.000 0.449 223 D N -0.095 120.285 120.400 -0.033 0.000 2.310 223 D HA -0.096 4.544 4.640 0.000 0.000 0.212 223 D C 1.250 177.536 176.300 -0.023 0.000 0.965 223 D CA 1.096 55.081 54.000 -0.025 0.000 0.879 223 D CB 0.129 40.916 40.800 -0.021 0.000 0.921 223 D HN 0.320 nan 8.370 nan 0.000 0.510 224 A N -0.304 122.499 122.820 -0.028 0.000 2.307 224 A HA 0.430 4.750 4.320 0.000 0.000 0.218 224 A C 1.675 179.243 177.584 -0.026 0.000 1.228 224 A CA 0.782 52.804 52.037 -0.025 0.000 0.857 224 A CB 0.050 19.033 19.000 -0.029 0.000 0.897 224 A HN 0.186 nan 8.150 nan 0.000 0.495 225 G N -0.510 108.273 108.800 -0.029 0.000 2.148 225 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 225 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 225 G C 0.055 174.929 174.900 -0.043 0.000 0.981 225 G CA 0.419 45.504 45.100 -0.024 0.000 0.670 225 G HN 0.513 nan 8.290 nan 0.000 0.528 226 I N 0.435 120.962 120.570 -0.071 0.000 2.353 226 I HA 0.391 4.561 4.170 0.000 0.000 0.293 226 I C 0.956 176.976 176.117 -0.161 0.000 0.992 226 I CA -0.938 60.287 61.300 -0.126 0.000 1.268 226 I CB 1.348 39.276 38.000 -0.121 0.000 1.387 226 I HN 0.159 nan 8.210 nan 0.000 0.478 227 R N 4.962 125.306 120.500 -0.259 0.000 2.490 227 R HA 0.506 4.846 4.340 0.000 0.000 0.278 227 R C -1.298 174.850 176.300 -0.253 0.000 1.069 227 R CA -0.406 55.540 56.100 -0.256 0.000 1.080 227 R CB 1.216 31.309 30.300 -0.345 0.000 1.030 227 R HN 0.472 nan 8.270 nan 0.000 0.491 228 V N 7.011 126.818 119.914 -0.179 0.000 2.313 228 V HA 0.115 4.235 4.120 0.000 0.000 0.278 228 V C 1.279 177.297 176.094 -0.128 0.000 1.017 228 V CA -0.438 61.774 62.300 -0.147 0.000 0.823 228 V CB 1.360 33.121 31.823 -0.104 0.000 1.010 228 V HN 0.878 nan 8.190 nan 0.000 0.443 229 L N 3.293 124.428 121.223 -0.146 0.000 2.079 229 L HA -0.104 4.236 4.340 0.000 0.000 0.210 229 L C 1.267 178.132 176.870 -0.009 0.000 1.081 229 L CA 1.269 56.047 54.840 -0.103 0.000 0.752 229 L CB -0.181 41.808 42.059 -0.118 0.000 0.896 229 L HN 0.874 nan 8.230 nan 0.000 0.433 230 N N -0.137 118.559 118.700 -0.006 0.000 2.976 230 N HA 0.257 4.997 4.740 0.000 0.000 0.255 230 N C -2.735 172.794 175.510 0.032 0.000 1.312 230 N CA -1.523 51.550 53.050 0.038 0.000 0.897 230 N CB 0.200 38.707 38.487 0.034 0.000 1.184 230 N HN 0.071 nan 8.380 nan 0.000 0.497 231 P HA 0.184 nan 4.420 nan 0.000 0.276 231 P C -0.330 176.983 177.300 0.021 0.000 1.252 231 P CA -0.038 63.043 63.100 -0.033 0.000 0.802 231 P CB 1.016 32.630 31.700 -0.143 0.000 1.035 232 T N 1.586 116.118 114.554 -0.036 0.000 2.889 232 T HA 0.261 4.611 4.350 0.000 0.000 0.291 232 T C -0.530 174.138 174.700 -0.053 0.000 0.995 232 T CA 0.328 62.447 62.100 0.032 0.000 1.092 232 T CB -0.128 68.745 68.868 0.008 0.000 0.954 232 T HN 0.181 nan 8.240 nan 0.000 0.506 233 Y N 2.307 122.606 120.300 -0.002 0.000 2.434 233 Y HA 0.441 4.991 4.550 0.000 0.000 0.341 233 Y C 0.201 176.101 175.900 -0.000 0.000 0.965 233 Y CA -0.709 57.391 58.100 -0.000 0.000 1.205 233 Y CB 0.507 38.968 38.460 0.002 0.000 1.121 233 Y HN 0.310 nan 8.280 nan 0.000 0.507 234 V N 3.017 122.960 119.914 0.049 0.000 2.837 234 V HA 0.353 4.473 4.120 0.000 0.000 0.310 234 V C -0.417 175.704 176.094 0.046 0.000 1.059 234 V CA -1.261 61.062 62.300 0.039 0.000 1.004 234 V CB 1.708 33.532 31.823 0.002 0.000 1.045 234 V HN 0.529 nan 8.190 nan 0.000 0.465 235 E N 1.971 122.195 120.200 0.039 0.000 2.152 235 E HA 0.561 4.911 4.350 0.000 0.000 0.285 235 E C -0.582 176.031 176.600 0.020 0.000 1.043 235 E CA -0.168 56.254 56.400 0.035 0.000 0.839 235 E CB 1.229 30.948 29.700 0.031 0.000 1.069 235 E HN 0.379 nan 8.360 nan 0.000 0.399 236 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 0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556