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 1qvf_1_X 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 1.290 121.505 120.200 0.025 0.000 2.369 96 E HA 0.718 5.068 4.350 0.000 0.000 0.270 96 E C -1.117 175.513 176.600 0.050 0.000 0.909 96 E CA -1.135 55.285 56.400 0.035 0.000 0.775 96 E CB 1.528 31.248 29.700 0.033 0.000 1.270 96 E HN 0.119 nan 8.360 nan 0.000 0.445 97 L N 1.831 123.100 121.223 0.076 0.000 2.380 97 L HA 0.254 4.594 4.340 0.000 0.000 0.273 97 L C -0.031 176.926 176.870 0.144 0.000 1.138 97 L CA -0.256 54.663 54.840 0.131 0.000 0.832 97 L CB 0.694 42.862 42.059 0.182 0.000 1.124 97 L HN 0.501 nan 8.230 nan 0.000 0.454 98 Q N 2.420 122.273 119.800 0.088 0.000 2.289 98 Q HA 0.514 4.854 4.340 0.000 0.000 0.270 98 Q C -0.898 174.937 176.000 -0.276 0.000 1.038 98 Q CA -0.627 55.157 55.803 -0.032 0.000 0.812 98 Q CB 2.526 31.242 28.738 -0.036 0.000 1.300 98 Q HN 0.715 nan 8.270 nan 0.000 0.427 99 A N 2.704 125.195 122.820 -0.549 0.000 2.354 99 A HA 0.538 4.858 4.320 0.000 0.000 0.269 99 A C 0.107 177.457 177.584 -0.390 0.000 1.109 99 A CA -0.342 51.169 52.037 -0.877 0.000 0.800 99 A CB 0.483 18.826 19.000 -1.095 0.000 1.045 99 A HN 0.627 nan 8.150 nan 0.000 0.489 100 R N 0.802 121.118 120.500 -0.306 0.000 2.679 100 R HA 0.498 4.838 4.340 0.000 0.000 0.269 100 R C 0.912 177.124 176.300 -0.146 0.000 1.076 100 R CA 0.900 56.898 56.100 -0.171 0.000 1.160 100 R CB 0.351 30.577 30.300 -0.123 0.000 1.054 100 R HN 1.585 nan 8.270 nan 0.000 0.507 101 G N 0.462 109.201 108.800 -0.103 0.000 2.782 101 G HA2 -0.258 3.702 3.960 0.000 0.000 0.228 101 G HA3 -0.258 3.702 3.960 0.000 0.000 0.228 101 G C -0.299 174.555 174.900 -0.076 0.000 1.372 101 G CA -0.834 44.214 45.100 -0.087 0.000 0.862 101 G HN 0.498 nan 8.290 nan 0.000 0.547 102 L N 1.401 122.584 121.223 -0.066 0.000 2.437 102 L HA 0.189 4.529 4.340 0.000 0.000 0.243 102 L C 2.196 179.044 176.870 -0.037 0.000 1.346 102 L CA 0.219 55.033 54.840 -0.043 0.000 1.233 102 L CB -0.694 41.344 42.059 -0.034 0.000 1.436 102 L HN 0.706 nan 8.230 nan 0.000 0.416 103 T N -0.350 114.180 114.554 -0.040 0.000 2.759 103 T HA -0.138 4.212 4.350 0.000 0.000 0.269 103 T C 1.633 176.346 174.700 0.022 0.000 1.042 103 T CA 1.417 63.504 62.100 -0.022 0.000 1.140 103 T CB 0.019 68.868 68.868 -0.031 0.000 0.864 103 T HN 0.472 nan 8.240 nan 0.000 0.455 104 E N 0.927 121.142 120.200 0.025 0.000 2.481 104 E HA 0.082 4.432 4.350 0.000 0.000 0.195 104 E C 0.845 177.487 176.600 0.070 0.000 1.047 104 E CA 0.075 56.501 56.400 0.044 0.000 0.867 104 E CB -0.023 29.694 29.700 0.028 0.000 0.858 104 E HN 0.470 nan 8.360 nan 0.000 0.513 105 K N 1.614 122.068 120.400 0.090 0.000 2.489 105 K HA 0.025 4.345 4.320 0.000 0.000 0.278 105 K C -0.462 176.302 176.600 0.274 0.000 1.000 105 K CA 0.610 56.990 56.287 0.156 0.000 1.012 105 K CB 0.490 33.083 32.500 0.155 0.000 0.903 105 K HN -0.205 nan 8.250 nan 0.000 0.485 106 T N 6.149 120.786 114.554 0.138 0.000 2.887 106 T HA 0.434 4.784 4.350 0.000 0.000 0.288 106 T C -2.477 172.019 174.700 -0.340 0.000 1.021 106 T CA -1.335 60.699 62.100 -0.110 0.000 1.000 106 T CB 1.773 70.582 68.868 -0.099 0.000 1.034 106 T HN 0.572 nan 8.240 nan 0.000 0.467 107 P HA 0.327 nan 4.420 nan 0.000 0.278 107 P C -1.410 175.695 177.300 -0.324 0.000 1.258 107 P CA -0.575 62.083 63.100 -0.736 0.000 0.811 107 P CB 0.832 31.823 31.700 -1.181 0.000 1.063 108 D N 1.295 121.594 120.400 -0.168 0.000 2.233 108 D HA 0.401 5.041 4.640 0.000 0.000 0.240 108 D C -0.641 175.606 176.300 -0.088 0.000 1.074 108 D CA -0.396 53.544 54.000 -0.100 0.000 0.838 108 D CB 1.145 41.916 40.800 -0.049 0.000 1.124 108 D HN 0.248 nan 8.370 nan 0.000 0.475 109 L N 1.263 122.437 121.223 -0.082 0.000 2.370 109 L HA 0.335 4.675 4.340 0.000 0.000 0.266 109 L C 0.843 177.688 176.870 -0.042 0.000 1.002 109 L CA -1.122 53.681 54.840 -0.062 0.000 0.818 109 L CB 2.101 44.116 42.059 -0.074 0.000 1.325 109 L HN 0.519 nan 8.230 nan 0.000 0.418 110 S N -0.642 115.041 115.700 -0.029 0.000 2.572 110 S HA -0.003 4.467 4.470 0.000 0.000 0.267 110 S C 0.585 175.172 174.600 -0.022 0.000 1.361 110 S CA -0.411 57.776 58.200 -0.021 0.000 1.009 110 S CB 0.662 63.854 63.200 -0.014 0.000 0.888 110 S HN 0.653 nan 8.310 nan 0.000 0.553 111 D N 0.779 121.168 120.400 -0.018 0.000 2.123 111 D HA -0.127 4.513 4.640 0.000 0.000 0.196 111 D C 1.786 178.076 176.300 -0.015 0.000 0.992 111 D CA 1.709 55.698 54.000 -0.018 0.000 0.833 111 D CB -0.291 40.501 40.800 -0.014 0.000 0.954 111 D HN 0.807 nan 8.370 nan 0.000 0.455 112 E N 1.127 121.320 120.200 -0.012 0.000 2.077 112 E HA -0.152 4.198 4.350 0.000 0.000 0.193 112 E C 1.400 177.994 176.600 -0.010 0.000 0.989 112 E CA 1.218 57.612 56.400 -0.009 0.000 0.800 112 E CB -0.058 29.639 29.700 -0.007 0.000 0.746 112 E HN 0.062 nan 8.360 nan 0.000 0.452 113 D N -0.339 120.053 120.400 -0.013 0.000 2.117 113 D HA -0.086 4.554 4.640 0.000 0.000 0.197 113 D C 1.684 177.973 176.300 -0.019 0.000 0.987 113 D CA 1.598 55.590 54.000 -0.013 0.000 0.829 113 D CB -0.434 40.356 40.800 -0.017 0.000 0.961 113 D HN 0.314 nan 8.370 nan 0.000 0.460 114 A N 0.409 123.213 122.820 -0.027 0.000 2.067 114 A HA -0.132 4.188 4.320 0.000 0.000 0.219 114 A C 2.110 179.681 177.584 -0.022 0.000 1.158 114 A CA 1.182 53.199 52.037 -0.033 0.000 0.661 114 A CB -0.368 18.607 19.000 -0.041 0.000 0.801 114 A HN 0.121 nan 8.150 nan 0.000 0.452 115 R N -0.181 120.310 120.500 -0.014 0.000 2.062 115 R HA 0.019 4.359 4.340 0.000 0.000 0.229 115 R C 1.818 178.118 176.300 0.001 0.000 1.128 115 R CA 1.309 57.405 56.100 -0.007 0.000 0.960 115 R CB -0.363 29.934 30.300 -0.006 0.000 0.855 115 R HN 0.482 nan 8.270 nan 0.000 0.432 116 L N 0.855 122.078 121.223 0.001 0.000 2.093 116 L HA -0.167 4.173 4.340 0.000 0.000 0.208 116 L C 2.519 179.398 176.870 0.015 0.000 1.085 116 L CA 0.641 55.486 54.840 0.008 0.000 0.755 116 L CB -0.450 41.612 42.059 0.006 0.000 0.904 116 L HN 0.279 nan 8.230 nan 0.000 0.435 117 L N -0.456 120.771 121.223 0.007 0.000 2.046 117 L HA -0.177 4.163 4.340 0.000 0.000 0.208 117 L C 2.449 179.335 176.870 0.027 0.000 1.077 117 L CA 1.911 56.759 54.840 0.012 0.000 0.747 117 L CB -0.541 41.511 42.059 -0.011 0.000 0.896 117 L HN 0.097 nan 8.230 nan 0.000 0.432 118 T N -1.004 113.558 114.554 0.012 0.000 2.867 118 T HA -0.226 4.124 4.350 0.000 0.000 0.268 118 T C 1.723 176.468 174.700 0.074 0.000 1.057 118 T CA 1.540 63.658 62.100 0.030 0.000 1.136 118 T CB -0.101 68.770 68.868 0.005 0.000 0.874 118 T HN 0.483 nan 8.240 nan 0.000 0.466 119 Q N 0.927 120.756 119.800 0.048 0.000 1.993 119 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 119 Q C 2.528 178.561 176.000 0.056 0.000 0.984 119 Q CA 1.374 57.202 55.803 0.043 0.000 0.837 119 Q CB -0.105 28.647 28.738 0.024 0.000 0.902 119 Q HN 0.351 nan 8.270 nan 0.000 0.423 120 R N -0.430 120.105 120.500 0.059 0.000 2.113 120 R HA -0.243 4.097 4.340 0.000 0.000 0.244 120 R C 2.478 178.828 176.300 0.084 0.000 1.142 120 R CA 1.956 58.093 56.100 0.062 0.000 0.953 120 R CB -0.552 29.784 30.300 0.059 0.000 0.860 120 R HN 0.531 nan 8.270 nan 0.000 0.438 121 H N 0.110 119.181 119.070 0.001 0.000 2.423 121 H HA -0.080 4.476 4.556 0.000 0.000 0.297 121 H C 2.042 177.369 175.328 -0.002 0.000 1.075 121 H CA 1.489 57.536 56.048 -0.002 0.000 1.342 121 H CB 0.086 29.845 29.762 -0.005 0.000 1.395 121 H HN 0.204 nan 8.280 nan 0.000 0.530 122 R N 0.447 120.981 120.500 0.057 0.000 2.062 122 R HA -0.048 4.292 4.340 0.000 0.000 0.226 122 R C 2.322 178.590 176.300 -0.053 0.000 1.125 122 R CA 1.147 57.238 56.100 -0.014 0.000 0.966 122 R CB -0.071 30.259 30.300 0.050 0.000 0.861 122 R HN 0.164 nan 8.270 nan 0.000 0.433 123 V N 0.646 120.550 119.914 -0.017 0.000 2.307 123 V HA -0.022 4.098 4.120 0.000 0.000 0.245 123 V C 1.558 177.640 176.094 -0.020 0.000 1.045 123 V CA 1.513 63.805 62.300 -0.013 0.000 1.024 123 V CB -1.123 30.704 31.823 0.006 0.000 0.651 123 V HN 0.797 nan 8.190 nan 0.000 0.449 124 G N 1.008 109.796 108.800 -0.020 0.000 2.645 124 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 124 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 124 G C -0.274 174.644 174.900 0.030 0.000 1.322 124 G CA 0.327 45.413 45.100 -0.022 0.000 0.898 124 G HN 0.918 nan 8.290 nan 0.000 0.573 125 K N -1.013 119.392 120.400 0.009 0.000 2.607 125 K HA 0.674 4.994 4.320 0.000 0.000 0.287 125 K C -2.984 173.523 176.600 -0.155 0.000 0.996 125 K CA -1.329 54.974 56.287 0.028 0.000 0.876 125 K CB 1.778 34.358 32.500 0.134 0.000 1.496 125 K HN 0.651 nan 8.250 nan 0.000 0.415 126 P HA 0.085 nan 4.420 nan 0.000 0.273 126 P C -0.006 176.949 177.300 -0.576 0.000 1.250 126 P CA -0.257 62.466 63.100 -0.628 0.000 0.793 126 P CB 0.743 31.841 31.700 -1.003 0.000 1.011 127 Q N -0.439 119.146 119.800 -0.358 0.000 2.170 127 Q HA -0.065 4.275 4.340 0.000 0.000 0.203 127 Q C 0.071 176.029 176.000 -0.069 0.000 0.976 127 Q CA 0.637 56.343 55.803 -0.162 0.000 0.858 127 Q CB -0.473 28.216 28.738 -0.081 0.000 0.907 127 Q HN 0.441 nan 8.270 nan 0.000 0.433 128 F N 0.877 120.736 119.950 -0.152 0.000 3.027 128 F HA -0.234 4.293 4.527 0.000 0.000 0.276 128 F C -0.209 175.639 175.800 0.081 0.000 0.967 128 F CA -0.423 57.442 58.000 -0.224 0.000 0.929 128 F CB -1.329 37.384 39.000 -0.479 0.000 0.873 128 F HN 0.151 nan 8.300 nan 0.000 0.787 129 N N 0.978 119.856 118.700 0.297 0.000 2.508 129 N HA 0.294 5.034 4.740 0.000 0.000 0.285 129 N C 0.316 176.083 175.510 0.428 0.000 1.144 129 N CA -0.724 52.470 53.050 0.240 0.000 0.978 129 N CB 0.921 39.358 38.487 -0.084 0.000 1.180 129 N HN 0.298 nan 8.380 nan 0.000 0.484 130 R N 1.075 121.732 120.500 0.261 0.000 2.638 130 R HA -0.092 4.248 4.340 0.000 0.000 0.268 130 R C 0.400 176.806 176.300 0.176 0.000 1.006 130 R CA -0.074 56.072 56.100 0.077 0.000 1.088 130 R CB 0.406 30.687 30.300 -0.032 0.000 0.950 130 R HN 0.572 nan 8.270 nan 0.000 0.419 131 Q N 3.714 123.528 119.800 0.023 0.000 2.263 131 Q HA -0.139 4.201 4.340 0.000 0.000 0.289 131 Q C -0.776 175.247 176.000 0.038 0.000 1.061 131 Q CA 0.380 56.227 55.803 0.073 0.000 0.927 131 Q CB 0.585 29.320 28.738 -0.005 0.000 1.154 131 Q HN 0.737 nan 8.270 nan 0.000 0.378 132 D N 1.071 121.491 120.400 0.033 0.000 3.079 132 D HA -0.255 4.385 4.640 0.000 0.000 0.214 132 D C 0.883 176.981 176.300 -0.335 0.000 1.145 132 D CA 1.510 55.356 54.000 -0.258 0.000 0.958 132 D CB -1.523 39.155 40.800 -0.204 0.000 1.117 132 D HN 0.980 nan 8.370 nan 0.000 0.416 133 H N 0.252 119.305 119.070 -0.029 0.000 2.489 133 H HA -0.165 4.391 4.556 0.000 0.000 0.295 133 H C 1.671 176.991 175.328 -0.013 0.000 1.082 133 H CA 1.966 58.008 56.048 -0.009 0.000 1.295 133 H CB -0.587 29.211 29.762 0.059 0.000 1.380 133 H HN 0.643 nan 8.280 nan 0.000 0.548 134 H N -0.111 118.462 119.070 -0.827 0.000 2.548 134 H HA 0.262 4.818 4.556 0.000 0.000 0.265 134 H C 1.592 176.796 175.328 -0.206 0.000 0.969 134 H CA 0.095 55.845 56.048 -0.498 0.000 1.155 134 H CB 0.121 29.564 29.762 -0.531 0.000 1.394 134 H HN 0.235 nan 8.280 nan 0.000 0.570 135 K N -0.490 119.536 120.400 -0.624 0.000 2.361 135 K HA 0.141 4.461 4.320 0.000 0.000 0.194 135 K C -0.174 176.314 176.600 -0.187 0.000 1.032 135 K CA 0.119 56.181 56.287 -0.375 0.000 1.048 135 K CB 0.586 32.833 32.500 -0.422 0.000 0.842 135 K HN -0.022 nan 8.250 nan 0.000 0.526 136 K N 0.485 120.794 120.400 -0.153 0.000 2.581 136 K HA 0.191 4.511 4.320 0.000 0.000 0.249 136 K C -0.219 176.359 176.600 -0.038 0.000 0.966 136 K CA -0.239 56.001 56.287 -0.080 0.000 0.811 136 K CB 1.288 33.742 32.500 -0.077 0.000 1.223 136 K HN -0.270 nan 8.250 nan 0.000 0.438 137 K N 1.607 121.996 120.400 -0.018 0.000 2.097 137 K HA -0.176 4.144 4.320 0.000 0.000 0.206 137 K C 1.353 177.958 176.600 0.008 0.000 1.049 137 K CA 1.719 58.010 56.287 0.005 0.000 0.933 137 K CB 0.049 32.552 32.500 0.005 0.000 0.717 137 K HN 0.538 nan 8.250 nan 0.000 0.442 138 R N 0.494 120.992 120.500 -0.004 0.000 2.285 138 R HA -0.011 4.329 4.340 0.000 0.000 0.213 138 R C 0.202 176.502 176.300 0.001 0.000 1.068 138 R CA 0.536 56.634 56.100 -0.003 0.000 1.004 138 R CB -0.242 30.052 30.300 -0.010 0.000 0.873 138 R HN -0.143 nan 8.270 nan 0.000 0.467 139 V N 2.663 122.579 119.914 0.003 0.000 2.383 139 V HA 0.177 4.297 4.120 0.000 0.000 0.275 139 V C 0.396 176.525 176.094 0.058 0.000 1.036 139 V CA -0.610 61.698 62.300 0.014 0.000 0.889 139 V CB 1.278 33.100 31.823 -0.002 0.000 0.985 139 V HN 0.445 nan 8.190 nan 0.000 0.459 140 S N 3.032 118.761 115.700 0.047 0.000 2.707 140 S HA 0.197 4.667 4.470 0.000 0.000 0.276 140 S C 1.220 175.852 174.600 0.053 0.000 1.179 140 S CA 0.293 58.526 58.200 0.056 0.000 0.992 140 S CB 1.468 64.683 63.200 0.025 0.000 1.030 140 S HN 0.647 nan 8.310 nan 0.000 0.554 141 T N 1.008 115.551 114.554 -0.017 0.000 2.915 141 T HA 0.017 4.367 4.350 0.000 0.000 0.269 141 T C 1.053 175.732 174.700 -0.034 0.000 1.071 141 T CA 1.200 63.208 62.100 -0.154 0.000 1.132 141 T CB -0.700 68.026 68.868 -0.237 0.000 0.878 141 T HN 0.758 nan 8.240 nan 0.000 0.479 142 S N 1.597 117.303 115.700 0.011 0.000 2.642 142 S HA -0.058 4.412 4.470 0.000 0.000 0.308 142 S C -0.198 174.460 174.600 0.098 0.000 1.255 142 S CA -0.512 57.723 58.200 0.058 0.000 1.057 142 S CB -0.133 63.089 63.200 0.035 0.000 0.785 142 S HN 0.501 nan 8.310 nan 0.000 0.500 143 W N 6.841 128.132 121.300 -0.016 0.000 2.251 143 W HA 0.291 4.951 4.660 0.000 0.000 0.327 143 W C -0.365 176.149 176.519 -0.009 0.000 1.361 143 W CA -0.472 56.869 57.345 -0.006 0.000 1.234 143 W CB 0.396 29.845 29.460 -0.019 0.000 1.212 143 W HN 0.590 nan 8.180 nan 0.000 0.557 144 R N 5.095 125.024 120.500 -0.951 0.000 2.621 144 R HA 0.162 4.502 4.340 0.000 0.000 0.284 144 R C -0.502 175.123 176.300 -1.126 0.000 0.998 144 R CA -1.107 54.551 56.100 -0.737 0.000 0.895 144 R CB 2.102 32.175 30.300 -0.377 0.000 1.195 144 R HN 0.548 nan 8.270 nan 0.000 0.450 145 K N 4.326 124.376 120.400 -0.583 0.000 2.447 145 K HA 0.103 4.423 4.320 0.000 0.000 0.281 145 K C -1.883 174.549 176.600 -0.281 0.000 1.031 145 K CA -0.911 55.196 56.287 -0.299 0.000 1.019 145 K CB 0.467 32.962 32.500 -0.009 0.000 0.918 145 K HN 0.221 nan 8.250 nan 0.000 0.476 146 P HA 0.051 nan 4.420 nan 0.000 0.271 146 P C -0.711 176.550 177.300 -0.066 0.000 1.226 146 P CA -0.000 63.013 63.100 -0.144 0.000 0.765 146 P CB 0.866 32.521 31.700 -0.075 0.000 0.835 147 R N 1.952 122.413 120.500 -0.065 0.000 2.335 147 R HA 0.148 4.488 4.340 0.000 0.000 0.210 147 R C 1.290 177.577 176.300 -0.022 0.000 0.892 147 R CA -0.130 55.949 56.100 -0.035 0.000 1.048 147 R CB 0.161 30.437 30.300 -0.039 0.000 1.067 147 R HN 0.522 nan 8.270 nan 0.000 0.524 148 G N 1.799 110.583 108.800 -0.027 0.000 2.321 148 G HA2 -0.117 3.843 3.960 0.000 0.000 0.237 148 G HA3 -0.117 3.843 3.960 0.000 0.000 0.237 148 G C 0.769 175.665 174.900 -0.006 0.000 1.282 148 G CA -0.254 44.836 45.100 -0.017 0.000 0.886 148 G HN 0.129 nan 8.290 nan 0.000 0.528 149 Q N 1.480 121.278 119.800 -0.004 0.000 2.226 149 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 149 Q C 2.207 178.210 176.000 0.005 0.000 0.975 149 Q CA 1.030 56.834 55.803 0.002 0.000 0.866 149 Q CB 0.016 28.755 28.738 0.001 0.000 0.915 149 Q HN 0.710 nan 8.270 nan 0.000 0.440 150 L N 0.073 121.298 121.223 0.002 0.000 2.693 150 L HA 0.193 4.533 4.340 0.000 0.000 0.235 150 L C 0.846 177.721 176.870 0.007 0.000 1.127 150 L CA -0.390 54.453 54.840 0.005 0.000 0.914 150 L CB 0.454 42.514 42.059 0.002 0.000 1.193 150 L HN -0.107 nan 8.230 nan 0.000 0.502 151 S N 0.952 116.655 115.700 0.006 0.000 2.626 151 S HA -0.055 4.415 4.470 0.000 0.000 0.303 151 S C 1.448 176.061 174.600 0.022 0.000 1.256 151 S CA -0.164 58.041 58.200 0.008 0.000 1.069 151 S CB 0.477 63.679 63.200 0.004 0.000 0.807 151 S HN 0.172 nan 8.310 nan 0.000 0.500 152 K N 4.096 124.511 120.400 0.025 0.000 2.155 152 K HA -0.095 4.225 4.320 0.000 0.000 0.203 152 K C 2.047 178.678 176.600 0.052 0.000 1.052 152 K CA 1.211 57.519 56.287 0.035 0.000 0.948 152 K CB -0.369 32.151 32.500 0.033 0.000 0.728 152 K HN 0.830 nan 8.250 nan 0.000 0.448 153 Q N 1.131 120.967 119.800 0.061 0.000 2.049 153 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 153 Q C 2.248 178.308 176.000 0.100 0.000 0.971 153 Q CA 0.943 56.802 55.803 0.094 0.000 0.833 153 Q CB 0.069 28.875 28.738 0.114 0.000 0.896 153 Q HN 0.145 nan 8.270 nan 0.000 0.434 154 R N 0.177 120.722 120.500 0.074 0.000 2.159 154 R HA -0.123 4.217 4.340 0.000 0.000 0.237 154 R C 1.738 178.080 176.300 0.071 0.000 1.131 154 R CA 1.333 57.477 56.100 0.074 0.000 0.982 154 R CB 0.066 30.392 30.300 0.043 0.000 0.868 154 R HN 0.201 nan 8.270 nan 0.000 0.453 155 R N -1.037 119.498 120.500 0.059 0.000 2.276 155 R HA 0.076 4.416 4.340 0.000 0.000 0.196 155 R C 0.691 177.027 176.300 0.059 0.000 0.961 155 R CA 0.575 56.706 56.100 0.051 0.000 1.024 155 R CB 0.470 30.794 30.300 0.039 0.000 0.940 155 R HN 0.427 nan 8.270 nan 0.000 0.480 156 G N 1.853 110.698 108.800 0.075 0.000 2.248 156 G HA2 -0.255 3.705 3.960 0.000 0.000 0.263 156 G HA3 -0.255 3.705 3.960 0.000 0.000 0.263 156 G C -0.031 174.908 174.900 0.065 0.000 1.082 156 G CA -0.337 44.812 45.100 0.081 0.000 0.863 156 G HN 0.221 nan 8.290 nan 0.000 0.495 157 I N 0.533 121.139 120.570 0.059 0.000 2.416 157 I HA 0.159 4.329 4.170 0.000 0.000 0.288 157 I C 1.190 177.336 176.117 0.048 0.000 1.051 157 I CA -0.426 60.902 61.300 0.047 0.000 1.375 157 I CB 1.021 39.045 38.000 0.040 0.000 1.407 157 I HN 0.194 nan 8.210 nan 0.000 0.516 158 K N 5.739 126.163 120.400 0.040 0.000 2.453 158 K HA 0.113 4.433 4.320 0.000 0.000 0.280 158 K C 0.859 177.477 176.600 0.030 0.000 1.045 158 K CA 1.049 57.357 56.287 0.036 0.000 1.059 158 K CB 0.147 32.663 32.500 0.028 0.000 0.901 158 K HN 0.962 nan 8.250 nan 0.000 0.475 159 G N 4.032 112.851 108.800 0.031 0.000 2.255 159 G HA2 -0.152 3.808 3.960 0.000 0.000 0.196 159 G HA3 -0.152 3.808 3.960 0.000 0.000 0.196 159 G C 0.487 175.406 174.900 0.033 0.000 0.998 159 G CA -0.306 44.808 45.100 0.023 0.000 0.656 159 G HN 0.583 nan 8.290 nan 0.000 0.490 160 K N 1.198 121.629 120.400 0.050 0.000 2.387 160 K HA 0.486 4.806 4.320 0.000 0.000 0.198 160 K C 1.134 177.790 176.600 0.094 0.000 1.022 160 K CA 0.751 57.081 56.287 0.071 0.000 1.128 160 K CB 0.386 32.930 32.500 0.074 0.000 0.853 160 K HN 1.712 nan 8.250 nan 0.000 0.523 161 G N 1.573 110.416 108.800 0.072 0.000 2.692 161 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 161 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 161 G C -1.244 173.712 174.900 0.093 0.000 1.243 161 G CA -0.925 44.217 45.100 0.070 0.000 0.782 161 G HN 0.100 nan 8.290 nan 0.000 0.625 162 D N 0.362 120.768 120.400 0.010 0.000 2.304 162 D HA 0.506 5.146 4.640 0.000 0.000 0.247 162 D C 0.480 176.880 176.300 0.167 0.000 1.089 162 D CA 0.492 54.524 54.000 0.054 0.000 0.910 162 D CB 1.417 42.134 40.800 -0.138 0.000 1.199 162 D HN 0.328 nan 8.370 nan 0.000 0.426 163 T N 1.020 115.718 114.554 0.239 0.000 2.837 163 T HA 0.201 4.551 4.350 0.000 0.000 0.285 163 T C 0.257 174.972 174.700 0.025 0.000 0.984 163 T CA -0.591 61.658 62.100 0.248 0.000 1.049 163 T CB 1.144 70.184 68.868 0.286 0.000 0.947 163 T HN -0.000 nan 8.240 nan 0.000 0.472 164 V N 5.326 124.987 119.914 -0.423 0.000 2.557 164 V HA 0.104 4.224 4.120 0.000 0.000 0.301 164 V C 0.543 176.520 176.094 -0.196 0.000 1.026 164 V CA 0.815 62.670 62.300 -0.742 0.000 1.137 164 V CB -0.094 31.101 31.823 -1.047 0.000 0.917 164 V HN 0.840 nan 8.190 nan 0.000 0.484 165 E N 2.467 122.641 120.200 -0.043 0.000 2.408 165 E HA 0.566 4.916 4.350 0.000 0.000 0.275 165 E C 0.589 177.257 176.600 0.113 0.000 0.935 165 E CA -0.362 56.105 56.400 0.112 0.000 0.775 165 E CB 1.995 31.837 29.700 0.237 0.000 1.277 165 E HN 0.526 nan 8.360 nan 0.000 0.455 166 A N 1.294 124.146 122.820 0.054 0.000 2.019 166 A HA -0.087 4.233 4.320 0.000 0.000 0.219 166 A C 1.857 179.467 177.584 0.043 0.000 1.164 166 A CA 1.856 53.913 52.037 0.033 0.000 0.644 166 A CB -0.821 18.187 19.000 0.013 0.000 0.805 166 A HN 0.699 nan 8.150 nan 0.000 0.449 167 G N -1.902 106.914 108.800 0.026 0.000 2.535 167 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 167 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 167 G C 1.016 175.840 174.900 -0.126 0.000 1.122 167 G CA 0.739 45.795 45.100 -0.073 0.000 0.769 167 G HN 0.494 nan 8.290 nan 0.000 0.549 168 F N 0.491 120.442 119.950 0.001 0.000 2.776 168 F HA 0.320 4.847 4.527 0.000 0.000 0.300 168 F C 1.512 177.318 175.800 0.009 0.000 1.116 168 F CA -0.414 57.606 58.000 0.034 0.000 1.375 168 F CB 0.267 39.330 39.000 0.106 0.000 1.109 168 F HN -0.180 nan 8.300 nan 0.000 0.585 169 R N 1.288 121.866 120.500 0.130 0.000 2.698 169 R HA 0.038 4.378 4.340 0.000 0.000 0.266 169 R C 0.672 177.006 176.300 0.058 0.000 1.026 169 R CA 0.166 56.306 56.100 0.068 0.000 1.102 169 R CB 0.206 30.523 30.300 0.029 0.000 0.978 169 R HN 0.179 nan 8.270 nan 0.000 0.436 170 S N 2.185 117.913 115.700 0.047 0.000 2.617 170 S HA 0.398 4.868 4.470 0.000 0.000 0.269 170 S C -2.357 172.258 174.600 0.026 0.000 1.292 170 S CA -1.443 56.782 58.200 0.040 0.000 1.010 170 S CB 0.942 64.166 63.200 0.040 0.000 0.944 170 S HN 0.279 nan 8.310 nan 0.000 0.536 171 P HA 0.098 nan 4.420 nan 0.000 0.262 171 P C 0.887 178.196 177.300 0.015 0.000 1.182 171 P CA 0.154 63.263 63.100 0.015 0.000 0.761 171 P CB 0.077 31.786 31.700 0.014 0.000 0.795 172 T N 3.147 117.707 114.554 0.011 0.000 2.597 172 T HA -0.295 4.055 4.350 0.000 0.000 0.267 172 T C 1.778 176.485 174.700 0.013 0.000 1.053 172 T CA 2.268 64.375 62.100 0.011 0.000 1.165 172 T CB -0.685 68.188 68.868 0.008 0.000 0.863 172 T HN 0.502 nan 8.240 nan 0.000 0.427 173 A N -0.106 122.720 122.820 0.011 0.000 2.042 173 A HA -0.077 4.243 4.320 0.000 0.000 0.222 173 A C 2.323 179.916 177.584 0.015 0.000 1.167 173 A CA 1.825 53.869 52.037 0.011 0.000 0.649 173 A CB -0.480 18.524 19.000 0.007 0.000 0.809 173 A HN 0.452 nan 8.150 nan 0.000 0.457 174 V N -1.406 118.519 119.914 0.018 0.000 3.572 174 V HA 0.119 4.239 4.120 0.000 0.000 0.260 174 V C 1.121 177.233 176.094 0.030 0.000 1.324 174 V CA -0.051 62.263 62.300 0.023 0.000 1.068 174 V CB -0.386 31.449 31.823 0.021 0.000 0.837 174 V HN 0.570 nan 8.190 nan 0.000 0.450 175 R N 1.304 121.820 120.500 0.027 0.000 2.526 175 R HA 0.112 4.452 4.340 0.000 0.000 0.319 175 R C 1.304 177.623 176.300 0.032 0.000 0.888 175 R CA 1.386 57.502 56.100 0.028 0.000 1.127 175 R CB -0.390 29.923 30.300 0.022 0.000 0.888 175 R HN 0.559 nan 8.270 nan 0.000 0.410 176 G N 3.130 111.951 108.800 0.035 0.000 2.194 176 G HA2 -0.284 3.676 3.960 0.000 0.000 0.236 176 G HA3 -0.284 3.676 3.960 0.000 0.000 0.236 176 G C -0.088 174.849 174.900 0.063 0.000 0.987 176 G CA 0.141 45.266 45.100 0.042 0.000 0.635 176 G HN 0.577 nan 8.290 nan 0.000 0.520 177 K N 1.054 121.494 120.400 0.067 0.000 2.270 177 K HA 0.287 4.607 4.320 0.000 0.000 0.276 177 K C 0.689 177.364 176.600 0.125 0.000 1.023 177 K CA -0.677 55.671 56.287 0.101 0.000 0.955 177 K CB 0.465 33.014 32.500 0.081 0.000 0.975 177 K HN 0.389 nan 8.250 nan 0.000 0.471 178 H N 4.806 123.922 119.070 0.078 0.000 2.929 178 H HA -0.014 4.542 4.556 0.000 0.000 0.358 178 H C -1.587 173.781 175.328 0.067 0.000 1.111 178 H CA -1.017 55.080 56.048 0.081 0.000 1.409 178 H CB 1.088 30.922 29.762 0.120 0.000 1.373 178 H HN 0.453 nan 8.280 nan 0.000 0.610 179 P HA -0.178 nan 4.420 nan 0.000 0.220 179 P C 1.221 178.577 177.300 0.094 0.000 1.144 179 P CA 1.677 64.748 63.100 -0.049 0.000 0.800 179 P CB 0.061 31.680 31.700 -0.134 0.000 0.772 180 S N -1.794 114.120 115.700 0.355 0.000 2.489 180 S HA 0.192 4.662 4.470 0.000 0.000 0.228 180 S C 1.786 176.391 174.600 0.009 0.000 0.995 180 S CA 0.951 59.274 58.200 0.205 0.000 0.934 180 S CB -0.941 62.444 63.200 0.309 0.000 0.771 180 S HN 0.334 nan 8.310 nan 0.000 0.522 181 G N 0.047 108.881 108.800 0.056 0.000 2.278 181 G HA2 -0.180 3.780 3.960 0.000 0.000 0.210 181 G HA3 -0.180 3.780 3.960 0.000 0.000 0.210 181 G C 0.016 174.895 174.900 -0.035 0.000 1.000 181 G CA -0.321 44.746 45.100 -0.055 0.000 0.635 181 G HN 0.485 nan 8.290 nan 0.000 0.495 182 F N 2.017 121.995 119.950 0.047 0.000 2.496 182 F HA 0.454 4.981 4.527 0.000 0.000 0.344 182 F C 0.967 176.788 175.800 0.035 0.000 1.155 182 F CA -0.124 57.884 58.000 0.012 0.000 1.302 182 F CB 0.613 39.583 39.000 -0.050 0.000 1.159 182 F HN -0.080 nan 8.300 nan 0.000 0.595 183 E N 2.461 122.823 120.200 0.271 0.000 2.197 183 E HA 0.152 4.502 4.350 0.000 0.000 0.281 183 E C -0.510 176.152 176.600 0.103 0.000 0.995 183 E CA -0.395 56.094 56.400 0.150 0.000 0.808 183 E CB 1.250 31.012 29.700 0.104 0.000 1.093 183 E HN 0.575 nan 8.360 nan 0.000 0.394 184 E N 1.040 121.288 120.200 0.079 0.000 2.373 184 E HA 0.303 4.653 4.350 0.000 0.000 0.263 184 E C -0.567 176.032 176.600 -0.001 0.000 1.073 184 E CA -0.388 56.026 56.400 0.025 0.000 0.894 184 E CB 1.446 31.174 29.700 0.047 0.000 1.008 184 E HN 0.090 nan 8.360 nan 0.000 0.420 185 V N 2.760 122.651 119.914 -0.039 0.000 2.488 185 V HA 0.200 4.320 4.120 0.000 0.000 0.293 185 V C -0.285 175.765 176.094 -0.074 0.000 1.027 185 V CA -0.833 61.441 62.300 -0.045 0.000 0.862 185 V CB 1.546 33.339 31.823 -0.050 0.000 1.008 185 V HN 0.546 nan 8.190 nan 0.000 0.428 186 R N 3.094 123.548 120.500 -0.078 0.000 2.401 186 R HA 0.527 4.868 4.340 0.000 0.000 0.299 186 R C -0.895 175.264 176.300 -0.234 0.000 1.064 186 R CA 0.248 56.258 56.100 -0.149 0.000 1.000 186 R CB 1.088 31.319 30.300 -0.116 0.000 0.973 186 R HN 0.534 nan 8.270 nan 0.000 0.438 187 V N 5.720 125.448 119.914 -0.309 0.000 2.588 187 V HA 0.322 4.442 4.120 0.000 0.000 0.304 187 V C -0.257 175.617 176.094 -0.368 0.000 1.042 187 V CA -0.403 61.734 62.300 -0.272 0.000 0.877 187 V CB 1.795 33.537 31.823 -0.135 0.000 0.996 187 V HN 0.986 nan 8.190 nan 0.000 0.425 188 H N 5.601 124.665 119.070 -0.009 0.000 2.750 188 H HA 0.305 4.861 4.556 0.000 0.000 0.263 188 H C 0.474 175.798 175.328 -0.007 0.000 0.964 188 H CA 0.624 56.668 56.048 -0.006 0.000 1.205 188 H CB 0.699 30.459 29.762 -0.004 0.000 1.454 188 H HN 0.826 nan 8.280 nan 0.000 0.503 189 N N -1.256 117.495 118.700 0.085 0.000 3.364 189 N HA 0.045 4.785 4.740 0.000 0.000 0.294 189 N C 0.312 175.832 175.510 0.017 0.000 1.562 189 N CA -0.514 52.564 53.050 0.047 0.000 0.862 189 N CB 1.649 40.167 38.487 0.053 0.000 1.691 189 N HN -0.267 nan 8.380 nan 0.000 0.572 190 V N 0.560 120.480 119.914 0.010 0.000 2.427 190 V HA -0.159 3.961 4.120 0.000 0.000 0.248 190 V C 1.441 177.535 176.094 -0.000 0.000 1.051 190 V CA 1.699 63.998 62.300 -0.001 0.000 1.048 190 V CB -0.758 31.064 31.823 -0.002 0.000 0.666 190 V HN 0.624 nan 8.190 nan 0.000 0.456 191 D N 0.083 120.487 120.400 0.008 0.000 2.264 191 D HA -0.138 4.502 4.640 0.000 0.000 0.208 191 D C 1.707 178.013 176.300 0.009 0.000 0.966 191 D CA 0.964 54.969 54.000 0.008 0.000 0.864 191 D CB -0.180 40.627 40.800 0.012 0.000 0.933 191 D HN 0.439 nan 8.370 nan 0.000 0.499 192 D N 0.232 120.640 120.400 0.013 0.000 2.269 192 D HA -0.038 4.602 4.640 0.000 0.000 0.208 192 D C 2.153 178.446 176.300 -0.011 0.000 0.963 192 D CA 0.133 54.139 54.000 0.009 0.000 0.864 192 D CB 0.070 40.877 40.800 0.013 0.000 0.936 192 D HN 0.292 nan 8.370 nan 0.000 0.505 193 L N 0.512 121.725 121.223 -0.018 0.000 2.376 193 L HA -0.014 4.326 4.340 0.000 0.000 0.219 193 L C 1.149 178.006 176.870 -0.021 0.000 1.133 193 L CA 0.370 55.193 54.840 -0.028 0.000 0.816 193 L CB -0.152 41.888 42.059 -0.031 0.000 0.933 193 L HN -0.091 nan 8.230 nan 0.000 0.449 194 E N 0.162 120.355 120.200 -0.012 0.000 2.257 194 E HA 0.252 4.602 4.350 0.000 0.000 0.278 194 E C 0.851 177.447 176.600 -0.006 0.000 1.049 194 E CA 0.623 57.018 56.400 -0.008 0.000 0.876 194 E CB 0.452 30.150 29.700 -0.004 0.000 1.035 194 E HN 0.274 nan 8.360 nan 0.000 0.419 195 G N 2.850 111.646 108.800 -0.007 0.000 2.179 195 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 195 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 195 G C 0.052 174.949 174.900 -0.005 0.000 0.990 195 G CA -0.046 45.052 45.100 -0.003 0.000 0.646 195 G HN 0.504 nan 8.290 nan 0.000 0.517 196 V N 2.176 122.082 119.914 -0.013 0.000 2.455 196 V HA 0.387 4.507 4.120 0.000 0.000 0.273 196 V C 0.283 176.368 176.094 -0.015 0.000 1.045 196 V CA -0.305 61.983 62.300 -0.020 0.000 0.976 196 V CB 1.626 33.425 31.823 -0.040 0.000 0.993 196 V HN 0.349 nan 8.190 nan 0.000 0.475 197 D N 4.577 124.976 120.400 -0.001 0.000 2.374 197 D HA 0.150 4.790 4.640 0.000 0.000 0.240 197 D C 1.338 177.651 176.300 0.022 0.000 1.229 197 D CA 0.206 54.216 54.000 0.016 0.000 0.895 197 D CB 1.469 42.288 40.800 0.033 0.000 1.046 197 D HN 0.628 nan 8.370 nan 0.000 0.498 198 G N 3.445 112.248 108.800 0.005 0.000 2.564 198 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 198 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 198 G C 1.051 176.022 174.900 0.118 0.000 1.124 198 G CA 0.226 45.324 45.100 -0.002 0.000 0.764 198 G HN 0.466 nan 8.290 nan 0.000 0.550 199 D N -0.570 119.915 120.400 0.141 0.000 2.240 199 D HA 0.014 4.654 4.640 0.000 0.000 0.206 199 D C 2.296 178.759 176.300 0.271 0.000 0.963 199 D CA 0.894 55.006 54.000 0.187 0.000 0.863 199 D CB 0.136 40.988 40.800 0.087 0.000 0.973 199 D HN 0.180 nan 8.370 nan 0.000 0.501 200 T N 0.280 114.972 114.554 0.231 0.000 3.042 200 T HA 0.084 4.434 4.350 0.000 0.000 0.245 200 T C 0.447 175.372 174.700 0.375 0.000 1.029 200 T CA 0.292 62.526 62.100 0.224 0.000 1.120 200 T CB 0.785 69.718 68.868 0.108 0.000 0.917 200 T HN 0.065 nan 8.240 nan 0.000 0.467 201 E N 0.353 120.689 120.200 0.227 0.000 2.244 201 E HA 0.725 5.075 4.350 0.000 0.000 0.266 201 E C -1.008 175.402 176.600 -0.316 0.000 0.914 201 E CA -0.863 55.579 56.400 0.071 0.000 0.794 201 E CB 2.190 31.896 29.700 0.009 0.000 1.210 201 E HN 0.245 nan 8.360 nan 0.000 0.414 202 A N 1.471 124.017 122.820 -0.457 0.000 2.384 202 A HA 0.687 5.007 4.320 0.000 0.000 0.312 202 A C -1.092 176.304 177.584 -0.312 0.000 1.113 202 A CA -0.670 50.971 52.037 -0.661 0.000 0.779 202 A CB 1.738 20.177 19.000 -0.935 0.000 1.307 202 A HN 0.371 nan 8.150 nan 0.000 0.436 203 V N 0.565 120.319 119.914 -0.265 0.000 2.715 203 V HA 0.708 4.828 4.120 0.000 0.000 0.310 203 V C -0.220 175.789 176.094 -0.142 0.000 1.054 203 V CA -0.749 61.450 62.300 -0.169 0.000 0.928 203 V CB 1.784 33.522 31.823 -0.142 0.000 1.007 203 V HN 0.925 nan 8.190 nan 0.000 0.437 204 R N 5.244 125.678 120.500 -0.111 0.000 2.371 204 R HA 0.534 4.874 4.340 0.000 0.000 0.312 204 R C -1.011 175.229 176.300 -0.100 0.000 0.980 204 R CA -0.558 55.492 56.100 -0.084 0.000 0.867 204 R CB 0.989 31.258 30.300 -0.051 0.000 1.163 204 R HN 0.724 nan 8.270 nan 0.000 0.492 205 I N 4.348 124.869 120.570 -0.083 0.000 2.505 205 I HA 0.114 4.284 4.170 0.000 0.000 0.287 205 I C 0.936 177.008 176.117 -0.074 0.000 1.104 205 I CA -0.104 61.144 61.300 -0.088 0.000 1.387 205 I CB 1.101 39.070 38.000 -0.050 0.000 1.404 205 I HN 0.722 nan 8.210 nan 0.000 0.528 206 A N 4.986 127.732 122.820 -0.124 0.000 2.603 206 A HA -0.027 4.293 4.320 0.000 0.000 0.235 206 A C 1.569 179.163 177.584 0.016 0.000 1.035 206 A CA 0.590 52.600 52.037 -0.044 0.000 0.755 206 A CB 0.146 19.167 19.000 0.035 0.000 0.954 206 A HN 0.950 nan 8.150 nan 0.000 0.511 207 S N 1.875 117.592 115.700 0.028 0.000 2.442 207 S HA -0.162 4.308 4.470 0.000 0.000 0.236 207 S C 1.498 176.121 174.600 0.037 0.000 1.007 207 S CA 1.478 59.696 58.200 0.030 0.000 0.965 207 S CB -0.233 62.984 63.200 0.028 0.000 0.773 207 S HN 0.752 nan 8.310 nan 0.000 0.504 208 K N 0.845 121.278 120.400 0.054 0.000 2.211 208 K HA 0.106 4.426 4.320 0.000 0.000 0.203 208 K C 0.142 176.772 176.600 0.049 0.000 1.050 208 K CA 0.443 56.761 56.287 0.051 0.000 0.945 208 K CB -0.346 32.191 32.500 0.061 0.000 0.732 208 K HN 0.283 nan 8.250 nan 0.000 0.451 209 V N 2.175 122.124 119.914 0.059 0.000 2.617 209 V HA -0.016 4.104 4.120 0.000 0.000 0.304 209 V C 1.065 177.177 176.094 0.030 0.000 1.040 209 V CA -0.080 62.249 62.300 0.048 0.000 1.149 209 V CB 0.534 32.384 31.823 0.044 0.000 0.914 209 V HN 0.279 nan 8.190 nan 0.000 0.487 210 G N 3.156 111.971 108.800 0.024 0.000 2.572 210 G HA2 0.415 4.375 3.960 0.000 0.000 0.261 210 G HA3 0.415 4.375 3.960 0.000 0.000 0.261 210 G C 1.068 175.977 174.900 0.015 0.000 1.197 210 G CA -0.024 45.087 45.100 0.018 0.000 0.870 210 G HN 1.042 nan 8.290 nan 0.000 0.548 211 A N 0.466 123.295 122.820 0.014 0.000 1.940 211 A HA -0.128 4.192 4.320 0.000 0.000 0.219 211 A C 2.338 179.927 177.584 0.008 0.000 1.176 211 A CA 1.966 54.010 52.037 0.012 0.000 0.631 211 A CB -0.445 18.563 19.000 0.013 0.000 0.814 211 A HN 0.702 nan 8.150 nan 0.000 0.446 212 R N -0.278 120.227 120.500 0.008 0.000 2.073 212 R HA -0.164 4.176 4.340 0.000 0.000 0.234 212 R C 2.262 178.564 176.300 0.004 0.000 1.134 212 R CA 2.034 58.137 56.100 0.005 0.000 0.952 212 R CB -0.271 30.032 30.300 0.005 0.000 0.850 212 R HN 0.514 nan 8.270 nan 0.000 0.433 213 K N -0.019 120.385 120.400 0.007 0.000 2.228 213 K HA -0.068 4.252 4.320 0.000 0.000 0.202 213 K C 2.174 178.776 176.600 0.003 0.000 1.051 213 K CA 0.768 57.059 56.287 0.007 0.000 0.960 213 K CB 0.122 32.630 32.500 0.013 0.000 0.743 213 K HN 0.137 nan 8.250 nan 0.000 0.458 214 R N 0.619 121.121 120.500 0.003 0.000 2.073 214 R HA -0.165 4.175 4.340 0.000 0.000 0.234 214 R C 2.238 178.533 176.300 -0.010 0.000 1.134 214 R CA 1.855 57.954 56.100 -0.003 0.000 0.952 214 R CB -0.213 30.088 30.300 0.002 0.000 0.850 214 R HN 0.345 nan 8.270 nan 0.000 0.433 215 E N 0.749 120.945 120.200 -0.007 0.000 2.097 215 E HA -0.262 4.088 4.350 0.000 0.000 0.196 215 E C 2.002 178.594 176.600 -0.015 0.000 1.000 215 E CA 1.472 57.865 56.400 -0.012 0.000 0.804 215 E CB 0.103 29.799 29.700 -0.008 0.000 0.740 215 E HN 0.258 nan 8.360 nan 0.000 0.454 216 R N 0.034 120.528 120.500 -0.011 0.000 2.062 216 R HA -0.080 4.260 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 1.582 57.675 56.100 -0.012 0.000 0.948 216 R CB -0.321 29.975 30.300 -0.007 0.000 0.845 216 R HN 0.281 nan 8.270 nan 0.000 0.430 217 I N 0.944 121.504 120.570 -0.017 0.000 2.163 217 I HA -0.286 3.884 4.170 0.000 0.000 0.243 217 I C 2.123 178.219 176.117 -0.035 0.000 1.085 217 I CA 1.517 62.802 61.300 -0.024 0.000 1.347 217 I CB -0.314 37.671 38.000 -0.024 0.000 1.044 217 I HN 0.266 nan 8.210 nan 0.000 0.408 218 E N 0.537 120.716 120.200 -0.035 0.000 2.110 218 E HA -0.268 4.082 4.350 0.000 0.000 0.193 218 E C 2.030 178.603 176.600 -0.045 0.000 0.988 218 E CA 1.548 57.921 56.400 -0.046 0.000 0.804 218 E CB -0.062 29.610 29.700 -0.046 0.000 0.745 218 E HN 0.650 nan 8.360 nan 0.000 0.458 219 E N 0.728 120.907 120.200 -0.036 0.000 2.158 219 E HA -0.153 4.197 4.350 0.000 0.000 0.191 219 E C 1.764 178.346 176.600 -0.032 0.000 0.982 219 E CA 0.798 57.178 56.400 -0.033 0.000 0.823 219 E CB -0.047 29.637 29.700 -0.026 0.000 0.766 219 E HN 0.151 nan 8.360 nan 0.000 0.468 220 E N 0.198 120.380 120.200 -0.030 0.000 2.371 220 E HA 0.034 4.384 4.350 0.000 0.000 0.194 220 E C 1.821 178.400 176.600 -0.035 0.000 1.012 220 E CA 0.578 56.961 56.400 -0.028 0.000 0.860 220 E CB 0.128 29.815 29.700 -0.022 0.000 0.811 220 E HN 0.415 nan 8.360 nan 0.000 0.502 221 A N 1.028 123.821 122.820 -0.044 0.000 1.898 221 A HA -0.176 4.144 4.320 0.000 0.000 0.214 221 A C 1.979 179.528 177.584 -0.058 0.000 1.183 221 A CA 1.342 53.345 52.037 -0.056 0.000 0.622 221 A CB -0.337 18.621 19.000 -0.070 0.000 0.824 221 A HN 0.312 nan 8.150 nan 0.000 0.444 222 E N 0.053 120.220 120.200 -0.055 0.000 2.110 222 E HA -0.225 4.125 4.350 0.000 0.000 0.193 222 E C 0.979 177.556 176.600 -0.039 0.000 0.988 222 E CA 1.404 57.774 56.400 -0.051 0.000 0.804 222 E CB -0.192 29.479 29.700 -0.049 0.000 0.745 222 E HN 0.501 nan 8.360 nan 0.000 0.458 223 D N -0.106 120.275 120.400 -0.033 0.000 2.312 223 D HA -0.063 4.577 4.640 0.000 0.000 0.211 223 D C 1.092 177.378 176.300 -0.023 0.000 0.964 223 D CA 1.014 54.999 54.000 -0.025 0.000 0.877 223 D CB 0.254 41.041 40.800 -0.022 0.000 0.924 223 D HN 0.298 nan 8.370 nan 0.000 0.515 224 A N -0.277 122.525 122.820 -0.029 0.000 2.379 224 A HA 0.453 4.773 4.320 0.000 0.000 0.236 224 A C 1.590 179.157 177.584 -0.028 0.000 1.272 224 A CA 0.636 52.658 52.037 -0.026 0.000 0.886 224 A CB 0.031 19.014 19.000 -0.029 0.000 0.962 224 A HN 0.154 nan 8.150 nan 0.000 0.504 225 G N -0.301 108.481 108.800 -0.030 0.000 2.160 225 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 225 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 225 G C 0.030 174.901 174.900 -0.047 0.000 1.008 225 G CA 0.526 45.610 45.100 -0.027 0.000 0.724 225 G HN 0.522 nan 8.290 nan 0.000 0.514 226 I N 0.264 120.789 120.570 -0.076 0.000 2.359 226 I HA 0.372 4.542 4.170 0.000 0.000 0.294 226 I C 0.942 176.958 176.117 -0.168 0.000 0.987 226 I CA -0.958 60.262 61.300 -0.133 0.000 1.225 226 I CB 1.381 39.306 38.000 -0.125 0.000 1.366 226 I HN 0.171 nan 8.210 nan 0.000 0.466 227 R N 5.150 125.489 120.500 -0.270 0.000 2.539 227 R HA 0.480 4.820 4.340 0.000 0.000 0.275 227 R C -1.291 174.856 176.300 -0.254 0.000 1.077 227 R CA -0.367 55.578 56.100 -0.258 0.000 1.097 227 R CB 1.176 31.271 30.300 -0.342 0.000 1.018 227 R HN 0.456 nan 8.270 nan 0.000 0.483 228 V N 7.074 126.882 119.914 -0.176 0.000 2.334 228 V HA 0.112 4.232 4.120 0.000 0.000 0.281 228 V C 1.252 177.272 176.094 -0.124 0.000 1.016 228 V CA -0.426 61.788 62.300 -0.144 0.000 0.832 228 V CB 1.421 33.183 31.823 -0.102 0.000 0.999 228 V HN 0.874 nan 8.190 nan 0.000 0.439 229 L N 3.456 124.594 121.223 -0.142 0.000 2.079 229 L HA -0.086 4.254 4.340 0.000 0.000 0.210 229 L C 1.211 178.076 176.870 -0.009 0.000 1.081 229 L CA 1.188 55.965 54.840 -0.105 0.000 0.752 229 L CB -0.175 41.803 42.059 -0.135 0.000 0.896 229 L HN 0.866 nan 8.230 nan 0.000 0.433 230 N N -0.146 118.552 118.700 -0.004 0.000 2.976 230 N HA 0.259 4.999 4.740 0.000 0.000 0.255 230 N C -2.761 172.773 175.510 0.039 0.000 1.312 230 N CA -1.523 51.552 53.050 0.041 0.000 0.897 230 N CB 0.236 38.743 38.487 0.033 0.000 1.184 230 N HN 0.053 nan 8.380 nan 0.000 0.497 231 P HA 0.193 nan 4.420 nan 0.000 0.276 231 P C -0.301 177.028 177.300 0.048 0.000 1.244 231 P CA -0.021 63.071 63.100 -0.014 0.000 0.801 231 P CB 1.074 32.701 31.700 -0.121 0.000 1.006 232 T N 1.828 116.375 114.554 -0.012 0.000 2.897 232 T HA 0.246 4.596 4.350 0.000 0.000 0.294 232 T C -0.494 174.193 174.700 -0.021 0.000 1.004 232 T CA 0.413 62.545 62.100 0.055 0.000 1.106 232 T CB -0.121 68.757 68.868 0.017 0.000 0.949 232 T HN 0.189 nan 8.240 nan 0.000 0.520 233 Y N 1.938 122.236 120.300 -0.003 0.000 2.369 233 Y HA 0.463 5.013 4.550 0.000 0.000 0.337 233 Y C 0.121 176.021 175.900 -0.001 0.000 0.961 233 Y CA -0.767 57.332 58.100 -0.001 0.000 1.186 233 Y CB 0.723 39.184 38.460 0.001 0.000 1.139 233 Y HN 0.297 nan 8.280 nan 0.000 0.494 234 V N 3.281 123.222 119.914 0.045 0.000 2.713 234 V HA 0.362 4.482 4.120 0.000 0.000 0.307 234 V C -0.539 175.580 176.094 0.041 0.000 1.052 234 V CA -1.293 61.029 62.300 0.035 0.000 0.967 234 V CB 1.771 33.593 31.823 -0.002 0.000 1.019 234 V HN 0.555 nan 8.190 nan 0.000 0.459 235 E N 2.512 122.735 120.200 0.038 0.000 2.152 235 E HA 0.522 4.872 4.350 0.000 0.000 0.285 235 E C -0.515 176.096 176.600 0.018 0.000 1.043 235 E CA -0.136 56.284 56.400 0.033 0.000 0.839 235 E CB 1.048 30.765 29.700 0.030 0.000 1.069 235 E HN 0.366 nan 8.360 nan 0.000 0.399 236 V N 0.000 119.924 119.914 0.016 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.304 62.300 0.007 0.000 1.235 236 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556