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 2x74_1_E DATA FIRST_RESID 117 DATA SEQUENCE RPQKPFDKFF XDYIGPLPPS QGYLYVLVVV DGXTGFTWLY PTKAPSTSAT DATA SEQUENCE VKSLNVLTSI AIPRVIHSDQ GAAFTSSTFA EWAKERGIHL EFSTPYHPQX DATA SEQUENCE XXKVERKNSD XKRLLTKLLV GRPTKWYDLL PVVQLAXNNT YSPVLKYTPH DATA SEQUENCE QLLFGIDSNT PFANQDTLDL TREEELSLLQ EIRTSLYHP 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 117 R HA 0.000 nan 4.340 nan 0.000 0.208 117 R C 0.000 176.349 176.300 0.081 0.000 0.893 117 R CA 0.000 56.155 56.100 0.092 0.000 0.921 117 R CB 0.000 30.347 30.300 0.078 0.000 0.687 118 P HA 0.395 nan 4.420 nan 0.000 0.277 118 P C 0.268 177.602 177.300 0.057 0.000 1.271 118 P CA -0.603 62.536 63.100 0.064 0.000 0.795 118 P CB 0.787 32.526 31.700 0.065 0.000 1.101 119 Q N -0.328 119.497 119.800 0.040 0.000 2.134 119 Q HA 0.089 4.428 4.340 -0.000 0.000 0.195 119 Q C 0.133 176.157 176.000 0.041 0.000 0.958 119 Q CA 1.320 57.143 55.803 0.034 0.000 0.840 119 Q CB -0.071 28.678 28.738 0.019 0.000 0.918 119 Q HN 0.499 nan 8.270 nan 0.000 0.467 120 K N 0.866 121.293 120.400 0.045 0.000 2.185 120 K HA 0.446 4.766 4.320 -0.000 0.000 0.240 120 K C -2.556 174.108 176.600 0.106 0.000 0.983 120 K CA -2.060 54.261 56.287 0.057 0.000 0.873 120 K CB 0.798 33.322 32.500 0.039 0.000 1.118 120 K HN -0.140 nan 8.250 nan 0.000 0.441 121 P HA 0.117 nan 4.420 nan 0.000 0.271 121 P C -0.653 176.907 177.300 0.432 0.000 1.216 121 P CA 0.009 63.275 63.100 0.276 0.000 0.776 121 P CB 0.137 32.023 31.700 0.310 0.000 0.881 122 F N -0.465 119.556 119.950 0.119 0.000 2.656 122 F HA -0.240 4.287 4.527 -0.000 0.000 0.381 122 F C 1.331 176.992 175.800 -0.231 0.000 0.603 122 F CA 1.014 58.964 58.000 -0.084 0.000 1.335 122 F CB -2.120 36.821 39.000 -0.099 0.000 1.836 122 F HN 0.276 nan 8.300 nan 0.000 0.290 123 D N 0.422 120.837 120.400 0.024 0.000 2.117 123 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 123 D C 1.071 177.290 176.300 -0.135 0.000 0.987 123 D CA 1.729 55.701 54.000 -0.046 0.000 0.829 123 D CB 0.085 40.882 40.800 -0.005 0.000 0.961 123 D HN 0.376 nan 8.370 nan 0.000 0.460 124 K N -0.640 119.679 120.400 -0.136 0.000 2.513 124 K HA 0.267 4.587 4.320 -0.000 0.000 0.251 124 K C -1.570 174.981 176.600 -0.081 0.000 0.939 124 K CA -0.572 55.585 56.287 -0.216 0.000 0.793 124 K CB 1.438 33.785 32.500 -0.255 0.000 1.241 124 K HN -0.300 nan 8.250 nan 0.000 0.431 125 F N 3.216 123.003 119.950 -0.271 0.000 2.480 125 F HA 0.526 5.053 4.527 -0.000 0.000 0.329 125 F C -0.055 175.520 175.800 -0.374 0.000 1.091 125 F CA -1.119 56.765 58.000 -0.194 0.000 0.972 125 F CB 0.831 39.781 39.000 -0.083 0.000 1.150 125 F HN 0.375 nan 8.300 nan 0.000 0.467 129 Y N 0.720 121.205 120.300 0.309 0.000 2.323 129 Y HA 0.520 5.070 4.550 -0.000 0.000 0.331 129 Y C 0.555 176.566 175.900 0.185 0.000 1.092 129 Y CA -0.512 57.720 58.100 0.221 0.000 1.150 129 Y CB 1.132 39.673 38.460 0.135 0.000 1.200 129 Y HN 0.253 nan 8.280 nan 0.000 0.472 130 I N 0.194 120.964 120.570 0.334 0.000 2.750 130 I HA 1.048 5.218 4.170 -0.000 0.000 0.308 130 I C 0.268 176.490 176.117 0.175 0.000 1.016 130 I CA -0.747 60.664 61.300 0.186 0.000 1.098 130 I CB 1.971 39.996 38.000 0.041 0.000 1.279 130 I HN 0.692 nan 8.210 nan 0.000 0.454 131 G N 3.177 111.975 108.800 -0.004 0.000 2.381 131 G HA2 0.063 4.023 3.960 -0.000 0.000 0.672 131 G HA3 0.063 4.023 3.960 -0.000 0.000 0.672 131 G C -3.196 171.594 174.900 -0.184 0.000 1.324 131 G CA -0.850 44.083 45.100 -0.278 0.000 0.975 131 G HN 0.737 nan 8.290 nan 0.000 0.593 132 P HA 0.536 nan 4.420 nan 0.000 0.271 132 P C -0.167 176.904 177.300 -0.381 0.000 1.216 132 P CA -0.094 62.610 63.100 -0.660 0.000 0.776 132 P CB 0.908 32.400 31.700 -0.346 0.000 0.881 133 L N 3.856 124.857 121.223 -0.371 0.000 2.332 133 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 133 L C -2.203 174.667 176.870 -0.000 0.000 1.016 133 L CA -2.799 51.881 54.840 -0.268 0.000 0.809 133 L CB 1.240 42.925 42.059 -0.622 0.000 1.280 133 L HN 0.170 nan 8.230 nan 0.000 0.447 134 P HA 0.073 nan 4.420 nan 0.000 0.265 134 P C -2.499 175.014 177.300 0.355 0.000 1.193 134 P CA -0.833 62.387 63.100 0.200 0.000 0.765 134 P CB -0.201 31.627 31.700 0.213 0.000 0.823 135 P HA -0.005 nan 4.420 nan 0.000 0.259 135 P C -0.243 177.120 177.300 0.103 0.000 1.211 135 P CA 0.643 63.837 63.100 0.158 0.000 0.810 135 P CB -0.008 31.730 31.700 0.064 0.000 0.815 136 S N 4.333 120.055 115.700 0.037 0.000 2.532 136 S HA 0.148 4.618 4.470 -0.000 0.000 0.318 136 S C 0.296 174.743 174.600 -0.256 0.000 1.083 136 S CA -0.342 57.705 58.200 -0.256 0.000 1.131 136 S CB -0.466 62.231 63.200 -0.839 0.000 0.973 136 S HN 0.454 nan 8.310 nan 0.000 0.468 137 Q N 2.794 122.489 119.800 -0.175 0.000 2.503 137 Q HA -0.217 4.123 4.340 -0.000 0.000 0.267 137 Q C 0.941 176.783 176.000 -0.263 0.000 1.030 137 Q CA 0.887 56.566 55.803 -0.207 0.000 1.041 137 Q CB -2.213 26.340 28.738 -0.309 0.000 1.406 137 Q HN 1.591 nan 8.270 nan 0.000 0.524 138 G N -1.247 107.425 108.800 -0.214 0.000 2.279 138 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.223 138 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.223 138 G C -0.046 174.673 174.900 -0.302 0.000 1.015 138 G CA 0.168 45.090 45.100 -0.297 0.000 0.621 138 G HN 0.285 nan 8.290 nan 0.000 0.506 139 Y N -0.097 120.152 120.300 -0.084 0.000 2.326 139 Y HA 0.668 5.218 4.550 -0.000 0.000 0.333 139 Y C 1.583 177.666 175.900 0.305 0.000 1.240 139 Y CA 0.214 58.375 58.100 0.103 0.000 1.365 139 Y CB 0.944 39.455 38.460 0.085 0.000 1.289 139 Y HN 0.058 nan 8.280 nan 0.000 0.548 140 L N 0.763 122.304 121.223 0.529 0.000 3.227 140 L HA 0.253 4.593 4.340 -0.000 0.000 0.287 140 L C -1.158 175.663 176.870 -0.082 0.000 1.161 140 L CA -0.022 54.968 54.840 0.250 0.000 1.048 140 L CB 0.654 42.785 42.059 0.119 0.000 1.541 140 L HN 0.558 nan 8.230 nan 0.000 0.590 141 Y N -1.000 119.495 120.300 0.326 0.000 2.609 141 Y HA 0.607 5.157 4.550 -0.000 0.000 0.342 141 Y C -0.432 175.673 175.900 0.342 0.000 1.058 141 Y CA -1.050 57.188 58.100 0.231 0.000 1.055 141 Y CB 2.159 40.706 38.460 0.145 0.000 1.292 141 Y HN -0.473 nan 8.280 nan 0.000 0.476 142 V N 2.910 123.089 119.914 0.443 0.000 2.525 142 V HA 0.295 4.415 4.120 -0.000 0.000 0.299 142 V C -0.971 175.317 176.094 0.323 0.000 1.034 142 V CA -0.784 61.733 62.300 0.362 0.000 0.863 142 V CB 1.774 33.692 31.823 0.159 0.000 0.999 142 V HN 0.547 nan 8.190 nan 0.000 0.423 143 L N 6.873 128.238 121.223 0.237 0.000 2.410 143 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 143 L C -0.245 176.660 176.870 0.058 0.000 1.144 143 L CA 0.644 55.402 54.840 -0.136 0.000 0.863 143 L CB 1.096 43.047 42.059 -0.179 0.000 1.140 143 L HN 0.477 nan 8.230 nan 0.000 0.463 144 V N 6.319 126.234 119.914 0.002 0.000 2.357 144 V HA 0.484 4.604 4.120 -0.000 0.000 0.284 144 V C -0.390 175.744 176.094 0.066 0.000 1.018 144 V CA -0.659 61.673 62.300 0.053 0.000 0.841 144 V CB 1.511 33.354 31.823 0.033 0.000 0.991 144 V HN 0.512 nan 8.190 nan 0.000 0.437 145 V N 5.509 125.500 119.914 0.128 0.000 2.444 145 V HA 0.553 4.673 4.120 -0.000 0.000 0.294 145 V C -0.321 175.867 176.094 0.156 0.000 1.022 145 V CA -0.631 61.733 62.300 0.105 0.000 0.850 145 V CB 1.960 33.813 31.823 0.049 0.000 0.992 145 V HN 0.566 nan 8.190 nan 0.000 0.426 146 V N 3.281 123.280 119.914 0.141 0.000 2.487 146 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 146 V C -0.301 175.952 176.094 0.263 0.000 1.028 146 V CA -0.562 61.840 62.300 0.170 0.000 0.860 146 V CB 2.023 33.952 31.823 0.177 0.000 0.991 146 V HN 1.005 nan 8.190 nan 0.000 0.427 147 D N 3.559 124.104 120.400 0.241 0.000 2.382 147 D HA 0.425 5.064 4.640 -0.000 0.000 0.245 147 D C 0.774 177.287 176.300 0.354 0.000 1.120 147 D CA 0.502 54.716 54.000 0.355 0.000 0.890 147 D CB 1.529 42.505 40.800 0.294 0.000 1.201 147 D HN 0.683 nan 8.370 nan 0.000 0.433 151 G N 1.523 110.403 108.800 0.133 0.000 2.168 151 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.263 151 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.263 151 G C -0.055 174.857 174.900 0.019 0.000 0.977 151 G CA 0.137 45.294 45.100 0.095 0.000 0.659 151 G HN 0.880 nan 8.290 nan 0.000 0.533 152 F N 2.180 122.026 119.950 -0.175 0.000 2.572 152 F HA 0.482 5.009 4.527 -0.000 0.000 0.370 152 F C 0.851 176.291 175.800 -0.601 0.000 1.103 152 F CA 1.125 58.868 58.000 -0.428 0.000 1.286 152 F CB 0.879 39.514 39.000 -0.609 0.000 1.105 152 F HN 0.010 nan 8.300 nan 0.000 0.583 153 T N 6.088 120.207 114.554 -0.726 0.000 2.807 153 T HA 0.260 4.610 4.350 -0.000 0.000 0.279 153 T C -1.041 173.373 174.700 -0.476 0.000 0.993 153 T CA -0.418 61.421 62.100 -0.436 0.000 0.970 153 T CB 0.707 69.395 68.868 -0.300 0.000 0.950 153 T HN 0.419 nan 8.240 nan 0.000 0.441 154 W N 3.680 124.953 121.300 -0.045 0.000 2.573 154 W HA 0.562 5.222 4.660 -0.000 0.000 0.326 154 W C -0.939 175.447 176.519 -0.222 0.000 1.049 154 W CA -0.951 56.327 57.345 -0.112 0.000 1.220 154 W CB 1.258 30.712 29.460 -0.010 0.000 1.373 154 W HN 0.324 nan 8.180 nan 0.000 0.507 155 L N 4.013 125.134 121.223 -0.170 0.000 2.325 155 L HA 0.400 4.739 4.340 -0.000 0.000 0.281 155 L C -1.276 175.403 176.870 -0.319 0.000 1.004 155 L CA -0.994 53.760 54.840 -0.143 0.000 0.823 155 L CB 0.976 42.985 42.059 -0.082 0.000 1.236 155 L HN 0.272 nan 8.230 nan 0.000 0.415 156 Y N 3.951 124.330 120.300 0.132 0.000 2.345 156 Y HA 0.367 4.917 4.550 -0.000 0.000 0.331 156 Y C -2.136 173.885 175.900 0.201 0.000 0.959 156 Y CA -2.583 55.602 58.100 0.143 0.000 1.204 156 Y CB 1.507 40.042 38.460 0.126 0.000 1.135 156 Y HN 0.369 nan 8.280 nan 0.000 0.477 157 P HA 0.205 nan 4.420 nan 0.000 0.279 157 P C -0.380 177.183 177.300 0.438 0.000 1.239 157 P CA -0.127 63.171 63.100 0.330 0.000 0.789 157 P CB 1.736 33.470 31.700 0.056 0.000 0.933 158 T N -1.037 113.913 114.554 0.660 0.000 2.883 158 T HA 0.358 4.708 4.350 -0.000 0.000 0.301 158 T C 0.803 175.839 174.700 0.560 0.000 1.158 158 T CA -0.848 61.623 62.100 0.619 0.000 1.007 158 T CB 1.597 70.720 68.868 0.424 0.000 1.186 158 T HN 0.148 nan 8.240 nan 0.000 0.499 159 K N 0.265 120.827 120.400 0.270 0.000 2.243 159 K HA 0.422 4.742 4.320 -0.000 0.000 0.201 159 K C 0.947 177.638 176.600 0.152 0.000 1.051 159 K CA 0.608 56.963 56.287 0.114 0.000 0.970 159 K CB 0.008 32.469 32.500 -0.065 0.000 0.755 159 K HN 0.818 nan 8.250 nan 0.000 0.465 160 A N 1.671 124.500 122.820 0.016 0.000 2.566 160 A HA 0.465 4.785 4.320 -0.000 0.000 0.292 160 A C -2.720 174.429 177.584 -0.725 0.000 1.112 160 A CA -1.292 50.569 52.037 -0.292 0.000 0.707 160 A CB 1.673 20.524 19.000 -0.248 0.000 1.302 160 A HN -0.171 nan 8.150 nan 0.000 0.409 161 P HA 0.201 nan 4.420 nan 0.000 0.214 161 P C -0.270 176.371 177.300 -1.098 0.000 1.826 161 P CA 0.122 62.159 63.100 -1.772 0.000 0.977 161 P CB -0.180 30.541 31.700 -1.633 0.000 1.930 162 S N -0.867 114.417 115.700 -0.694 0.000 2.681 162 S HA 0.374 4.844 4.470 -0.000 0.000 0.299 162 S C 1.309 175.736 174.600 -0.288 0.000 1.113 162 S CA -0.333 57.627 58.200 -0.401 0.000 1.013 162 S CB 0.664 63.709 63.200 -0.259 0.000 1.076 162 S HN 0.036 nan 8.310 nan 0.000 0.534 163 T N 2.056 116.470 114.554 -0.233 0.000 2.684 163 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 163 T C 2.258 176.909 174.700 -0.081 0.000 1.036 163 T CA 2.125 64.132 62.100 -0.155 0.000 1.148 163 T CB -0.791 68.048 68.868 -0.047 0.000 0.863 163 T HN 0.885 nan 8.240 nan 0.000 0.436 164 S N 1.829 117.488 115.700 -0.069 0.000 2.383 164 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 164 S C 2.356 176.932 174.600 -0.040 0.000 1.030 164 S CA 1.271 59.445 58.200 -0.043 0.000 1.002 164 S CB -0.533 62.648 63.200 -0.032 0.000 0.829 164 S HN 0.495 nan 8.310 nan 0.000 0.467 165 A N 1.048 123.846 122.820 -0.035 0.000 1.968 165 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 165 A C 2.372 179.981 177.584 0.042 0.000 1.169 165 A CA 1.735 53.789 52.037 0.029 0.000 0.638 165 A CB -1.352 17.689 19.000 0.067 0.000 0.812 165 A HN 0.625 nan 8.150 nan 0.000 0.446 166 T N -0.299 114.266 114.554 0.018 0.000 2.701 166 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 166 T C 1.894 176.491 174.700 -0.171 0.000 1.040 166 T CA 1.527 63.609 62.100 -0.030 0.000 1.147 166 T CB -0.496 68.315 68.868 -0.095 0.000 0.865 166 T HN 0.130 nan 8.240 nan 0.000 0.426 167 V N 1.925 121.695 119.914 -0.241 0.000 2.287 167 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 167 V C 2.557 178.495 176.094 -0.261 0.000 1.053 167 V CA 1.859 63.850 62.300 -0.514 0.000 1.027 167 V CB -0.621 30.919 31.823 -0.471 0.000 0.646 167 V HN 0.465 nan 8.190 nan 0.000 0.447 168 K N 0.034 120.357 120.400 -0.127 0.000 2.044 168 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 168 K C 2.314 178.851 176.600 -0.105 0.000 1.049 168 K CA 2.166 58.419 56.287 -0.056 0.000 0.927 168 K CB -0.245 32.252 32.500 -0.003 0.000 0.713 168 K HN 0.470 nan 8.250 nan 0.000 0.443 169 S N 1.098 116.680 115.700 -0.196 0.000 2.355 169 S HA -0.038 4.432 4.470 -0.000 0.000 0.222 169 S C 1.854 176.144 174.600 -0.517 0.000 1.031 169 S CA 1.056 58.964 58.200 -0.487 0.000 0.993 169 S CB -0.175 62.663 63.200 -0.603 0.000 0.859 169 S HN 0.272 nan 8.310 nan 0.000 0.453 170 L N 1.783 122.819 121.223 -0.311 0.000 2.275 170 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 170 L C 1.879 178.799 176.870 0.084 0.000 1.119 170 L CA 0.663 55.428 54.840 -0.126 0.000 0.790 170 L CB -0.639 41.352 42.059 -0.114 0.000 0.919 170 L HN 0.268 nan 8.230 nan 0.000 0.443 171 N N -0.371 118.378 118.700 0.081 0.000 2.331 171 N HA -0.099 4.641 4.740 -0.000 0.000 0.180 171 N C 1.891 177.454 175.510 0.087 0.000 1.019 171 N CA 0.880 54.039 53.050 0.182 0.000 0.881 171 N CB -0.141 38.462 38.487 0.192 0.000 0.972 171 N HN 0.114 nan 8.380 nan 0.000 0.435 172 V N 1.682 121.602 119.914 0.010 0.000 2.270 172 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 172 V C 2.448 178.562 176.094 0.034 0.000 1.043 172 V CA 1.035 63.355 62.300 0.032 0.000 1.014 172 V CB -0.500 31.356 31.823 0.055 0.000 0.645 172 V HN 0.265 nan 8.190 nan 0.000 0.447 173 L N 0.750 121.947 121.223 -0.044 0.000 2.012 173 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 173 L C 2.614 179.523 176.870 0.065 0.000 1.073 173 L CA 2.525 57.316 54.840 -0.082 0.000 0.748 173 L CB -0.622 41.288 42.059 -0.249 0.000 0.891 173 L HN 0.652 nan 8.230 nan 0.000 0.431 174 T N -4.875 109.761 114.554 0.137 0.000 3.160 174 T HA -0.025 4.325 4.350 -0.000 0.000 0.257 174 T C 1.679 176.419 174.700 0.066 0.000 1.147 174 T CA 0.798 62.998 62.100 0.166 0.000 1.064 174 T CB -0.050 68.936 68.868 0.197 0.000 0.949 174 T HN 0.204 nan 8.240 nan 0.000 0.526 175 S N 1.034 116.768 115.700 0.057 0.000 2.423 175 S HA 0.102 4.572 4.470 -0.000 0.000 0.231 175 S C 1.634 176.225 174.600 -0.015 0.000 1.014 175 S CA 0.636 58.851 58.200 0.025 0.000 0.965 175 S CB -0.332 62.895 63.200 0.044 0.000 0.785 175 S HN 0.498 nan 8.310 nan 0.000 0.495 176 I N 0.926 121.486 120.570 -0.018 0.000 2.277 176 I HA 0.136 4.306 4.170 -0.000 0.000 0.243 176 I C 0.862 176.793 176.117 -0.310 0.000 1.094 176 I CA 0.809 62.044 61.300 -0.107 0.000 1.393 176 I CB -0.029 37.962 38.000 -0.016 0.000 1.078 176 I HN 0.263 nan 8.210 nan 0.000 0.417 177 A N -0.451 122.156 122.820 -0.355 0.000 2.549 177 A HA 0.531 4.851 4.320 -0.000 0.000 0.291 177 A C -1.483 175.996 177.584 -0.174 0.000 1.034 177 A CA -0.660 51.091 52.037 -0.476 0.000 0.655 177 A CB 0.651 19.024 19.000 -1.046 0.000 1.299 177 A HN -0.072 nan 8.150 nan 0.000 0.427 178 I N 2.568 123.057 120.570 -0.135 0.000 2.312 178 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 178 I C -2.086 173.990 176.117 -0.068 0.000 1.008 178 I CA -1.800 59.463 61.300 -0.062 0.000 1.226 178 I CB 0.809 38.737 38.000 -0.121 0.000 1.371 178 I HN 0.419 nan 8.210 nan 0.000 0.468 179 P HA 0.246 nan 4.420 nan 0.000 0.271 179 P C 0.266 177.428 177.300 -0.230 0.000 1.218 179 P CA -0.384 62.500 63.100 -0.361 0.000 0.780 179 P CB 1.223 32.335 31.700 -0.981 0.000 0.901 180 R N 1.038 121.423 120.500 -0.191 0.000 2.075 180 R HA 0.115 4.455 4.340 -0.000 0.000 0.226 180 R C 0.372 176.616 176.300 -0.093 0.000 1.114 180 R CA 1.101 57.127 56.100 -0.123 0.000 0.972 180 R CB -0.527 29.714 30.300 -0.098 0.000 0.869 180 R HN 0.338 nan 8.270 nan 0.000 0.437 181 V N 0.775 120.608 119.914 -0.135 0.000 2.709 181 V HA 0.423 4.543 4.120 -0.000 0.000 0.308 181 V C -0.652 175.346 176.094 -0.159 0.000 1.062 181 V CA -0.845 61.411 62.300 -0.073 0.000 0.901 181 V CB 2.567 34.376 31.823 -0.023 0.000 1.003 181 V HN 0.020 nan 8.190 nan 0.000 0.425 182 I N 4.011 124.510 120.570 -0.118 0.000 2.436 182 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 182 I C -0.689 175.327 176.117 -0.168 0.000 1.010 182 I CA -0.515 60.730 61.300 -0.092 0.000 1.098 182 I CB 1.624 39.639 38.000 0.026 0.000 1.266 182 I HN 0.650 nan 8.210 nan 0.000 0.434 183 H N 5.805 124.717 119.070 -0.263 0.000 2.457 183 H HA 0.664 5.220 4.556 -0.000 0.000 0.335 183 H C -1.006 174.221 175.328 -0.169 0.000 1.115 183 H CA -0.146 55.771 56.048 -0.218 0.000 1.219 183 H CB 1.889 31.557 29.762 -0.155 0.000 1.471 183 H HN 0.738 nan 8.280 nan 0.000 0.491 184 S N 3.664 119.037 115.700 -0.544 0.000 2.656 184 S HA 0.299 4.769 4.470 -0.000 0.000 0.273 184 S C -0.940 173.566 174.600 -0.157 0.000 1.168 184 S CA -1.106 56.900 58.200 -0.322 0.000 0.817 184 S CB 2.034 64.816 63.200 -0.697 0.000 1.146 184 S HN 0.526 nan 8.310 nan 0.000 0.475 185 D N 0.621 121.060 120.400 0.066 0.000 2.414 185 D HA 0.234 4.873 4.640 -0.000 0.000 0.259 185 D C 0.198 176.682 176.300 0.308 0.000 1.269 185 D CA -0.237 53.873 54.000 0.183 0.000 1.028 185 D CB 0.189 41.102 40.800 0.190 0.000 1.093 185 D HN 0.652 nan 8.370 nan 0.000 0.545 186 Q N -0.165 119.770 119.800 0.224 0.000 2.412 186 Q HA 0.290 4.630 4.340 -0.000 0.000 0.298 186 Q C 0.358 176.443 176.000 0.141 0.000 0.938 186 Q CA -0.456 55.438 55.803 0.153 0.000 0.968 186 Q CB 0.306 29.040 28.738 -0.007 0.000 1.187 186 Q HN 0.370 nan 8.270 nan 0.000 0.421 187 G N 0.011 108.972 108.800 0.267 0.000 2.474 187 G HA2 0.090 4.050 3.960 -0.000 0.000 0.233 187 G HA3 0.090 4.050 3.960 -0.000 0.000 0.233 187 G C 0.969 175.845 174.900 -0.039 0.000 1.278 187 G CA 0.257 45.423 45.100 0.110 0.000 0.861 187 G HN 0.439 nan 8.290 nan 0.000 0.567 188 A N 2.580 125.321 122.820 -0.132 0.000 1.908 188 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 188 A C 2.845 180.286 177.584 -0.239 0.000 1.181 188 A CA 2.576 54.521 52.037 -0.153 0.000 0.627 188 A CB -0.824 18.085 19.000 -0.152 0.000 0.818 188 A HN 1.567 nan 8.150 nan 0.000 0.445 189 A N -1.104 121.444 122.820 -0.453 0.000 1.958 189 A HA -0.110 4.210 4.320 -0.000 0.000 0.221 189 A C 1.811 179.020 177.584 -0.625 0.000 1.178 189 A CA 1.985 53.639 52.037 -0.639 0.000 0.642 189 A CB -0.714 17.717 19.000 -0.948 0.000 0.816 189 A HN 0.560 nan 8.150 nan 0.000 0.453 190 F N -0.483 119.372 119.950 -0.158 0.000 2.656 190 F HA 0.081 4.608 4.527 -0.000 0.000 0.291 190 F C 2.429 178.363 175.800 0.224 0.000 1.122 190 F CA 1.185 59.103 58.000 -0.137 0.000 1.427 190 F CB -0.697 38.316 39.000 0.022 0.000 1.125 190 F HN 0.246 nan 8.300 nan 0.000 0.583 191 T N -2.328 112.352 114.554 0.209 0.000 3.107 191 T HA 0.116 4.466 4.350 -0.000 0.000 0.249 191 T C 0.889 175.633 174.700 0.073 0.000 1.096 191 T CA 0.169 62.294 62.100 0.042 0.000 1.012 191 T CB -0.838 67.929 68.868 -0.169 0.000 0.977 191 T HN 0.127 nan 8.240 nan 0.000 0.527 192 S N 0.605 116.380 115.700 0.125 0.000 2.600 192 S HA 0.337 4.806 4.470 -0.000 0.000 0.265 192 S C 1.476 176.163 174.600 0.146 0.000 1.325 192 S CA -0.173 58.084 58.200 0.096 0.000 1.002 192 S CB 1.404 64.644 63.200 0.067 0.000 0.921 192 S HN 0.170 nan 8.310 nan 0.000 0.554 193 S N 0.909 116.667 115.700 0.097 0.000 2.368 193 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 193 S C 1.813 176.490 174.600 0.128 0.000 1.029 193 S CA 1.778 60.036 58.200 0.097 0.000 0.988 193 S CB -1.197 62.039 63.200 0.060 0.000 0.838 193 S HN 0.857 nan 8.310 nan 0.000 0.462 194 T N 0.988 115.623 114.554 0.135 0.000 2.788 194 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 194 T C 1.317 176.166 174.700 0.248 0.000 1.044 194 T CA 1.296 63.490 62.100 0.158 0.000 1.139 194 T CB -0.409 68.534 68.868 0.124 0.000 0.867 194 T HN 0.489 nan 8.240 nan 0.000 0.454 195 F N 1.849 121.880 119.950 0.134 0.000 2.206 195 F HA 0.203 4.729 4.527 -0.000 0.000 0.298 195 F C 2.415 178.381 175.800 0.277 0.000 1.090 195 F CA 0.546 58.667 58.000 0.202 0.000 1.323 195 F CB -0.566 38.541 39.000 0.179 0.000 1.028 195 F HN 0.123 nan 8.300 nan 0.000 0.492 196 A N -0.228 122.751 122.820 0.266 0.000 1.933 196 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 196 A C 2.116 179.742 177.584 0.070 0.000 1.175 196 A CA 1.909 54.040 52.037 0.157 0.000 0.628 196 A CB -0.849 18.256 19.000 0.174 0.000 0.814 196 A HN 0.489 nan 8.150 nan 0.000 0.444 197 E N -1.564 118.692 120.200 0.094 0.000 2.051 197 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 197 E C 1.696 178.321 176.600 0.041 0.000 0.991 197 E CA 1.467 57.905 56.400 0.063 0.000 0.799 197 E CB -0.250 29.502 29.700 0.086 0.000 0.748 197 E HN 0.837 nan 8.360 nan 0.000 0.449 198 W N 0.860 122.082 121.300 -0.130 0.000 2.355 198 W HA -0.199 4.461 4.660 -0.000 0.000 0.309 198 W C 2.187 178.562 176.519 -0.239 0.000 1.206 198 W CA 2.124 59.363 57.345 -0.176 0.000 1.284 198 W CB -0.315 29.032 29.460 -0.190 0.000 1.145 198 W HN 0.063 nan 8.180 nan 0.000 0.502 199 A N 0.416 123.121 122.820 -0.192 0.000 1.898 199 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 199 A C 2.046 179.461 177.584 -0.282 0.000 1.181 199 A CA 1.839 53.671 52.037 -0.342 0.000 0.620 199 A CB -0.998 17.883 19.000 -0.198 0.000 0.819 199 A HN 0.374 nan 8.150 nan 0.000 0.442 200 K N -0.427 119.875 120.400 -0.163 0.000 2.063 200 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 200 K C 1.745 178.250 176.600 -0.158 0.000 1.048 200 K CA 1.602 57.819 56.287 -0.116 0.000 0.928 200 K CB -0.101 32.366 32.500 -0.054 0.000 0.713 200 K HN 0.361 nan 8.250 nan 0.000 0.442 201 E N 0.490 120.567 120.200 -0.206 0.000 2.153 201 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 201 E C 1.308 177.743 176.600 -0.274 0.000 0.988 201 E CA 1.134 57.404 56.400 -0.217 0.000 0.811 201 E CB 0.034 29.605 29.700 -0.216 0.000 0.746 201 E HN 0.402 nan 8.360 nan 0.000 0.466 202 R N -0.342 119.916 120.500 -0.403 0.000 2.515 202 R HA 0.271 4.611 4.340 -0.000 0.000 0.294 202 R C 0.959 177.093 176.300 -0.278 0.000 1.021 202 R CA 0.436 56.306 56.100 -0.384 0.000 1.081 202 R CB 0.361 30.323 30.300 -0.564 0.000 1.263 202 R HN 0.099 nan 8.270 nan 0.000 0.557 203 G N 1.800 110.472 108.800 -0.212 0.000 2.168 203 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 203 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 203 G C 0.197 175.020 174.900 -0.129 0.000 0.997 203 G CA 0.033 45.046 45.100 -0.145 0.000 0.708 203 G HN 0.350 nan 8.290 nan 0.000 0.520 204 I N 1.268 121.736 120.570 -0.170 0.000 2.371 204 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 204 I C 0.905 176.988 176.117 -0.056 0.000 1.028 204 I CA -0.837 60.387 61.300 -0.126 0.000 1.345 204 I CB 0.897 38.799 38.000 -0.163 0.000 1.407 204 I HN 0.176 nan 8.210 nan 0.000 0.501 205 H N 7.733 126.738 119.070 -0.110 0.000 2.620 205 H HA 0.363 4.919 4.556 -0.000 0.000 0.313 205 H C -1.134 174.129 175.328 -0.109 0.000 1.075 205 H CA -0.527 55.469 56.048 -0.087 0.000 1.397 205 H CB 0.998 30.714 29.762 -0.076 0.000 1.446 205 H HN 0.490 nan 8.280 nan 0.000 0.493 206 L N 4.957 125.799 121.223 -0.634 0.000 2.289 206 L HA 0.281 4.621 4.340 -0.000 0.000 0.285 206 L C 0.284 176.601 176.870 -0.922 0.000 1.049 206 L CA -0.244 54.214 54.840 -0.638 0.000 0.804 206 L CB 1.395 43.204 42.059 -0.417 0.000 1.195 206 L HN 0.627 nan 8.230 nan 0.000 0.428 207 E N 3.364 123.089 120.200 -0.791 0.000 2.216 207 E HA 0.415 4.765 4.350 -0.000 0.000 0.260 207 E C -1.601 174.568 176.600 -0.718 0.000 0.880 207 E CA -0.625 55.466 56.400 -0.515 0.000 0.765 207 E CB 1.263 30.937 29.700 -0.042 0.000 1.174 207 E HN 0.268 nan 8.360 nan 0.000 0.417 208 F N 1.464 121.319 119.950 -0.158 0.000 2.422 208 F HA 0.293 4.820 4.527 -0.000 0.000 0.333 208 F C 0.800 176.535 175.800 -0.108 0.000 1.095 208 F CA -0.708 57.173 58.000 -0.198 0.000 1.038 208 F CB 1.852 40.819 39.000 -0.054 0.000 1.156 208 F HN 0.244 nan 8.300 nan 0.000 0.483 209 S N 1.467 117.204 115.700 0.061 0.000 2.509 209 S HA 0.253 4.723 4.470 -0.000 0.000 0.287 209 S C 0.298 174.996 174.600 0.164 0.000 1.248 209 S CA -0.339 57.987 58.200 0.210 0.000 1.089 209 S CB -0.253 63.075 63.200 0.215 0.000 0.900 209 S HN 0.732 nan 8.310 nan 0.000 0.496 210 T N 0.912 115.544 114.554 0.130 0.000 2.927 210 T HA 0.548 4.898 4.350 -0.000 0.000 0.286 210 T C -2.164 172.488 174.700 -0.079 0.000 1.040 210 T CA -1.982 60.129 62.100 0.019 0.000 1.010 210 T CB 1.468 70.340 68.868 0.005 0.000 1.177 210 T HN 0.227 nan 8.240 nan 0.000 0.546 211 P HA -0.010 nan 4.420 nan 0.000 0.226 211 P C 0.601 177.645 177.300 -0.428 0.000 1.153 211 P CA 1.017 63.899 63.100 -0.364 0.000 0.777 211 P CB -0.121 31.231 31.700 -0.580 0.000 0.794 212 Y N -0.388 119.802 120.300 -0.182 0.000 2.479 212 Y HA 0.092 4.642 4.550 -0.000 0.000 0.283 212 Y C 0.846 176.711 175.900 -0.058 0.000 1.109 212 Y CA 0.168 58.150 58.100 -0.197 0.000 1.239 212 Y CB -0.148 38.089 38.460 -0.371 0.000 1.108 212 Y HN 0.123 nan 8.280 nan 0.000 0.548 213 H N -0.503 118.702 119.070 0.225 0.000 2.917 213 H HA 0.298 4.854 4.556 -0.000 0.000 0.279 213 H C -2.875 172.567 175.328 0.190 0.000 1.211 213 H CA -2.477 53.684 56.048 0.188 0.000 1.534 213 H CB 0.810 30.690 29.762 0.197 0.000 1.581 213 H HN -0.048 nan 8.280 nan 0.000 0.510 214 P HA 0.299 nan 4.420 nan 0.000 0.293 214 P C -0.355 177.080 177.300 0.225 0.000 1.304 214 P CA -0.418 62.814 63.100 0.220 0.000 0.767 214 P CB 1.016 32.798 31.700 0.137 0.000 1.247 220 V N 2.046 121.885 119.914 -0.126 0.000 2.719 220 V HA -0.058 4.062 4.120 -0.000 0.000 0.252 220 V C 2.157 178.068 176.094 -0.304 0.000 1.065 220 V CA 2.516 64.676 62.300 -0.234 0.000 1.086 220 V CB 0.677 32.296 31.823 -0.341 0.000 0.700 220 V HN 0.673 nan 8.190 nan 0.000 0.467 221 E N 0.281 120.345 120.200 -0.227 0.000 2.152 221 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 221 E C 2.299 178.840 176.600 -0.099 0.000 0.983 221 E CA 1.176 57.474 56.400 -0.170 0.000 0.818 221 E CB 0.065 29.710 29.700 -0.091 0.000 0.758 221 E HN 0.549 nan 8.360 nan 0.000 0.467 222 R N 1.349 121.806 120.500 -0.072 0.000 2.062 222 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 222 R C 2.444 178.721 176.300 -0.039 0.000 1.128 222 R CA 1.992 58.068 56.100 -0.041 0.000 0.960 222 R CB -0.277 30.007 30.300 -0.026 0.000 0.855 222 R HN -0.008 nan 8.270 nan 0.000 0.432 223 K N 0.085 120.461 120.400 -0.039 0.000 2.020 223 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 223 K C 1.562 178.135 176.600 -0.046 0.000 1.050 223 K CA 2.128 58.410 56.287 -0.009 0.000 0.929 223 K CB -0.228 32.287 32.500 0.025 0.000 0.714 223 K HN 0.182 nan 8.250 nan 0.000 0.443 224 N N 0.250 118.895 118.700 -0.092 0.000 2.223 224 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 224 N C 1.842 177.318 175.510 -0.056 0.000 1.016 224 N CA 1.202 54.197 53.050 -0.091 0.000 0.863 224 N CB -0.411 37.987 38.487 -0.149 0.000 0.983 224 N HN 0.190 nan 8.380 nan 0.000 0.429 225 S N 0.411 116.082 115.700 -0.048 0.000 2.368 225 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 225 S C 0.351 174.934 174.600 -0.028 0.000 1.029 225 S CA 0.601 58.787 58.200 -0.024 0.000 0.988 225 S CB -0.161 63.029 63.200 -0.016 0.000 0.838 225 S HN 0.269 nan 8.310 nan 0.000 0.462 229 R N 1.550 122.025 120.500 -0.042 0.000 2.075 229 R HA 0.084 4.424 4.340 -0.000 0.000 0.232 229 R C 2.285 178.550 176.300 -0.058 0.000 1.126 229 R CA 1.016 57.090 56.100 -0.042 0.000 0.963 229 R CB -0.096 30.184 30.300 -0.032 0.000 0.858 229 R HN 0.120 nan 8.270 nan 0.000 0.435 230 L N 0.877 122.059 121.223 -0.067 0.000 2.012 230 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 230 L C 2.232 179.050 176.870 -0.086 0.000 1.073 230 L CA 1.406 56.199 54.840 -0.077 0.000 0.748 230 L CB -0.326 41.675 42.059 -0.095 0.000 0.891 230 L HN 0.223 nan 8.230 nan 0.000 0.431 231 L N -0.047 121.120 121.223 -0.093 0.000 2.042 231 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 231 L C 2.513 179.310 176.870 -0.122 0.000 1.076 231 L CA 2.326 57.105 54.840 -0.102 0.000 0.749 231 L CB -0.965 41.038 42.059 -0.094 0.000 0.893 231 L HN 0.257 nan 8.230 nan 0.000 0.432 232 T N -0.763 113.723 114.554 -0.114 0.000 2.788 232 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 232 T C 1.934 176.554 174.700 -0.133 0.000 1.044 232 T CA 1.216 63.232 62.100 -0.140 0.000 1.139 232 T CB -0.191 68.615 68.868 -0.103 0.000 0.867 232 T HN 0.209 nan 8.240 nan 0.000 0.454 233 K N 1.395 121.738 120.400 -0.096 0.000 1.991 233 K HA -0.059 4.261 4.320 -0.000 0.000 0.212 233 K C 2.287 178.841 176.600 -0.076 0.000 1.049 233 K CA 1.394 57.636 56.287 -0.076 0.000 0.932 233 K CB -0.762 31.702 32.500 -0.060 0.000 0.717 233 K HN 0.350 nan 8.250 nan 0.000 0.441 234 L N 0.906 122.083 121.223 -0.077 0.000 1.990 234 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 234 L C 2.616 179.452 176.870 -0.056 0.000 1.072 234 L CA 1.326 56.131 54.840 -0.058 0.000 0.755 234 L CB -0.462 41.562 42.059 -0.060 0.000 0.889 234 L HN 0.170 nan 8.230 nan 0.000 0.432 235 L N -1.396 119.750 121.223 -0.129 0.000 2.056 235 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 235 L C 2.491 179.228 176.870 -0.223 0.000 1.078 235 L CA 0.646 55.356 54.840 -0.217 0.000 0.749 235 L CB -0.567 41.165 42.059 -0.544 0.000 0.901 235 L HN 0.049 nan 8.230 nan 0.000 0.433 236 V N 0.382 120.172 119.914 -0.207 0.000 2.515 236 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 236 V C 2.391 178.470 176.094 -0.025 0.000 1.058 236 V CA 1.890 64.118 62.300 -0.120 0.000 1.064 236 V CB -0.881 30.874 31.823 -0.114 0.000 0.675 236 V HN 0.572 nan 8.190 nan 0.000 0.461 237 G N -0.600 108.187 108.800 -0.022 0.000 2.920 237 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.208 237 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.208 237 G C 1.067 175.989 174.900 0.036 0.000 1.159 237 G CA -0.195 44.907 45.100 0.004 0.000 0.784 237 G HN 0.431 nan 8.290 nan 0.000 0.535 238 R N 0.355 120.901 120.500 0.077 0.000 2.886 238 R HA 0.215 4.555 4.340 -0.000 0.000 0.306 238 R C -1.385 175.041 176.300 0.211 0.000 1.300 238 R CA -1.405 54.768 56.100 0.122 0.000 1.441 238 R CB 1.287 31.662 30.300 0.124 0.000 1.328 238 R HN 0.083 nan 8.270 nan 0.000 0.629 239 P HA -0.258 nan 4.420 nan 0.000 0.218 239 P C 0.889 178.341 177.300 0.254 0.000 1.154 239 P CA 1.859 65.095 63.100 0.228 0.000 0.872 239 P CB 0.267 32.038 31.700 0.120 0.000 0.790 240 T N -5.065 109.568 114.554 0.133 0.000 3.022 240 T HA 0.233 4.583 4.350 -0.000 0.000 0.250 240 T C 1.571 176.261 174.700 -0.016 0.000 1.060 240 T CA 0.135 62.263 62.100 0.047 0.000 1.013 240 T CB 0.022 68.908 68.868 0.029 0.000 0.982 240 T HN 0.073 nan 8.240 nan 0.000 0.508 241 K N 0.053 120.471 120.400 0.030 0.000 2.402 241 K HA 0.252 4.572 4.320 -0.000 0.000 0.204 241 K C 1.639 178.251 176.600 0.021 0.000 1.056 241 K CA -0.292 55.998 56.287 0.006 0.000 1.069 241 K CB 0.201 32.721 32.500 0.032 0.000 0.888 241 K HN 0.582 nan 8.250 nan 0.000 0.546 242 W N 0.220 121.552 121.300 0.053 0.000 2.388 242 W HA -0.239 4.421 4.660 -0.000 0.000 0.294 242 W C 1.277 177.811 176.519 0.025 0.000 1.212 242 W CA 0.485 57.847 57.345 0.028 0.000 1.271 242 W CB -0.985 28.491 29.460 0.026 0.000 1.126 242 W HN 0.064 nan 8.180 nan 0.000 0.535 243 Y N 2.859 122.689 120.300 -0.784 0.000 2.128 243 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 243 Y C 2.043 177.793 175.900 -0.251 0.000 1.154 243 Y CA 2.675 60.366 58.100 -0.681 0.000 1.149 243 Y CB -0.904 37.079 38.460 -0.794 0.000 0.976 243 Y HN -0.168 nan 8.280 nan 0.000 0.505 244 D N 0.000 120.239 120.400 -0.268 0.000 2.178 244 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 244 D C 1.927 178.107 176.300 -0.200 0.000 0.974 244 D CA 1.405 55.264 54.000 -0.235 0.000 0.841 244 D CB -0.177 40.599 40.800 -0.041 0.000 0.953 244 D HN 0.428 nan 8.370 nan 0.000 0.478 245 L N 0.155 121.310 121.223 -0.113 0.000 2.509 245 L HA 0.054 4.394 4.340 -0.000 0.000 0.222 245 L C 2.128 178.964 176.870 -0.056 0.000 1.123 245 L CA -0.106 54.702 54.840 -0.054 0.000 0.856 245 L CB 0.059 42.125 42.059 0.012 0.000 0.985 245 L HN 0.151 nan 8.230 nan 0.000 0.456 246 L N 1.310 122.488 121.223 -0.076 0.000 2.043 246 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 246 L C -0.223 176.589 176.870 -0.096 0.000 1.075 246 L CA 2.339 57.151 54.840 -0.046 0.000 0.752 246 L CB -1.469 40.567 42.059 -0.037 0.000 0.891 246 L HN 0.205 nan 8.230 nan 0.000 0.432 247 P HA -0.103 nan 4.420 nan 0.000 0.218 247 P C 2.051 179.302 177.300 -0.082 0.000 1.149 247 P CA 0.887 63.926 63.100 -0.102 0.000 0.817 247 P CB 0.123 31.764 31.700 -0.099 0.000 0.785 248 V N -0.409 119.456 119.914 -0.081 0.000 2.307 248 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 248 V C 2.461 178.497 176.094 -0.095 0.000 1.045 248 V CA 1.709 63.961 62.300 -0.081 0.000 1.024 248 V CB -1.276 30.506 31.823 -0.068 0.000 0.651 248 V HN -0.044 nan 8.190 nan 0.000 0.449 249 V N -0.050 119.814 119.914 -0.083 0.000 2.324 249 V HA -0.400 3.720 4.120 -0.000 0.000 0.250 249 V C 2.403 178.418 176.094 -0.133 0.000 1.060 249 V CA 2.611 64.853 62.300 -0.095 0.000 1.042 249 V CB -0.794 30.989 31.823 -0.067 0.000 0.650 249 V HN 0.645 nan 8.190 nan 0.000 0.450 250 Q N -0.744 118.976 119.800 -0.133 0.000 2.016 250 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 250 Q C 2.407 178.280 176.000 -0.211 0.000 0.978 250 Q CA 1.654 57.347 55.803 -0.183 0.000 0.833 250 Q CB -0.206 28.439 28.738 -0.154 0.000 0.895 250 Q HN 0.528 nan 8.270 nan 0.000 0.427 251 L N 0.951 122.087 121.223 -0.146 0.000 1.990 251 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 251 L C 1.232 177.974 176.870 -0.213 0.000 1.072 251 L CA 1.720 56.476 54.840 -0.140 0.000 0.755 251 L CB -1.632 40.367 42.059 -0.100 0.000 0.889 251 L HN 0.366 nan 8.230 nan 0.000 0.432 255 N N 0.534 119.117 118.700 -0.196 0.000 2.377 255 N HA 0.144 4.884 4.740 -0.000 0.000 0.259 255 N C -0.775 174.576 175.510 -0.266 0.000 1.332 255 N CA 0.129 53.037 53.050 -0.237 0.000 0.877 255 N CB 1.727 40.003 38.487 -0.350 0.000 1.299 255 N HN -0.091 nan 8.380 nan 0.000 0.501 256 T N 0.574 115.017 114.554 -0.185 0.000 2.823 256 T HA 0.354 4.704 4.350 -0.000 0.000 0.279 256 T C -0.354 174.327 174.700 -0.031 0.000 0.998 256 T CA -0.270 61.779 62.100 -0.084 0.000 0.994 256 T CB 1.199 70.049 68.868 -0.031 0.000 0.960 256 T HN -0.014 nan 8.240 nan 0.000 0.448 257 Y N 1.726 122.071 120.300 0.075 0.000 2.442 257 Y HA 0.272 4.822 4.550 -0.000 0.000 0.330 257 Y C 1.179 177.131 175.900 0.087 0.000 1.129 257 Y CA 0.216 58.359 58.100 0.073 0.000 1.365 257 Y CB 0.707 39.185 38.460 0.029 0.000 1.233 257 Y HN 0.457 nan 8.280 nan 0.000 0.529 258 S N 5.339 121.108 115.700 0.115 0.000 2.422 258 S HA 0.301 4.771 4.470 -0.000 0.000 0.308 258 S C -1.860 172.609 174.600 -0.217 0.000 1.097 258 S CA -1.817 56.228 58.200 -0.257 0.000 1.099 258 S CB 0.836 63.830 63.200 -0.344 0.000 0.976 258 S HN 0.396 nan 8.310 nan 0.000 0.471 259 P HA -0.065 nan 4.420 nan 0.000 0.218 259 P C 1.250 178.450 177.300 -0.166 0.000 1.149 259 P CA 0.671 63.683 63.100 -0.146 0.000 0.817 259 P CB 0.027 31.671 31.700 -0.093 0.000 0.785 260 V N -1.703 118.055 119.914 -0.259 0.000 2.970 260 V HA -0.114 4.006 4.120 -0.000 0.000 0.260 260 V C 1.747 177.778 176.094 -0.106 0.000 1.100 260 V CA 1.415 63.610 62.300 -0.175 0.000 1.122 260 V CB -0.923 30.781 31.823 -0.197 0.000 0.721 260 V HN 0.039 nan 8.190 nan 0.000 0.483 261 L N -0.442 120.719 121.223 -0.103 0.000 2.672 261 L HA 0.260 4.600 4.340 -0.000 0.000 0.236 261 L C 1.503 178.417 176.870 0.073 0.000 1.092 261 L CA 0.746 55.599 54.840 0.022 0.000 0.887 261 L CB -0.346 41.743 42.059 0.050 0.000 1.168 261 L HN 0.561 nan 8.230 nan 0.000 0.502 262 K N -2.302 118.069 120.400 -0.049 0.000 3.363 262 K HA -0.303 4.017 4.320 -0.000 0.000 0.313 262 K C -0.701 175.675 176.600 -0.373 0.000 1.259 262 K CA 1.652 57.817 56.287 -0.203 0.000 0.942 262 K CB -2.178 30.151 32.500 -0.284 0.000 1.229 262 K HN 0.278 nan 8.250 nan 0.000 0.440 263 Y N -0.264 120.119 120.300 0.137 0.000 2.715 263 Y HA 0.408 4.958 4.550 -0.000 0.000 0.331 263 Y C 0.595 176.541 175.900 0.078 0.000 1.197 263 Y CA -0.450 57.759 58.100 0.182 0.000 1.079 263 Y CB 1.122 39.656 38.460 0.123 0.000 1.298 263 Y HN 0.141 nan 8.280 nan 0.000 0.477 264 T N -1.702 112.915 114.554 0.105 0.000 2.913 264 T HA 0.267 4.617 4.350 -0.000 0.000 0.287 264 T C -2.321 172.451 174.700 0.120 0.000 1.008 264 T CA -1.855 60.216 62.100 -0.048 0.000 1.067 264 T CB 1.494 70.217 68.868 -0.242 0.000 0.996 264 T HN 0.268 nan 8.240 nan 0.000 0.513 265 P HA -0.097 nan 4.420 nan 0.000 0.216 265 P C 1.251 178.760 177.300 0.348 0.000 1.150 265 P CA 1.214 64.409 63.100 0.159 0.000 0.837 265 P CB -0.135 31.580 31.700 0.024 0.000 0.786 266 H N -0.011 119.234 119.070 0.292 0.000 2.319 266 H HA -0.161 4.395 4.556 -0.000 0.000 0.297 266 H C 2.067 177.638 175.328 0.406 0.000 1.097 266 H CA 1.864 58.236 56.048 0.541 0.000 1.285 266 H CB -0.232 29.755 29.762 0.373 0.000 1.368 266 H HN 0.109 nan 8.280 nan 0.000 0.495 267 Q N -0.177 119.868 119.800 0.408 0.000 2.096 267 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 267 Q C 2.440 178.507 176.000 0.111 0.000 0.982 267 Q CA 1.626 57.582 55.803 0.256 0.000 0.850 267 Q CB -0.028 28.824 28.738 0.189 0.000 0.901 267 Q HN 0.522 nan 8.270 nan 0.000 0.422 268 L N 0.011 121.283 121.223 0.082 0.000 2.217 268 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 268 L C 2.197 179.062 176.870 -0.008 0.000 1.107 268 L CA 0.519 55.355 54.840 -0.006 0.000 0.783 268 L CB -0.114 41.963 42.059 0.030 0.000 0.919 268 L HN 0.283 nan 8.230 nan 0.000 0.442 269 L N -1.628 119.586 121.223 -0.015 0.000 2.102 269 L HA -0.075 4.265 4.340 -0.000 0.000 0.202 269 L C 1.986 178.645 176.870 -0.351 0.000 1.076 269 L CA 1.272 55.971 54.840 -0.235 0.000 0.761 269 L CB 0.047 41.790 42.059 -0.526 0.000 0.921 269 L HN 0.164 nan 8.230 nan 0.000 0.444 270 F N -0.086 119.793 119.950 -0.119 0.000 2.714 270 F HA 0.342 4.869 4.527 -0.000 0.000 0.294 270 F C 0.937 176.731 175.800 -0.010 0.000 1.120 270 F CA 0.563 58.510 58.000 -0.088 0.000 1.398 270 F CB 0.584 39.499 39.000 -0.142 0.000 1.120 270 F HN 0.112 nan 8.300 nan 0.000 0.589 271 G N 0.126 109.008 108.800 0.137 0.000 2.957 271 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.636 271 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.636 271 G C 0.150 175.094 174.900 0.073 0.000 1.401 271 G CA -0.742 44.405 45.100 0.078 0.000 0.941 271 G HN 0.030 nan 8.290 nan 0.000 0.610 272 I N 1.294 121.856 120.570 -0.014 0.000 2.039 272 I HA -0.042 4.128 4.170 -0.000 0.000 0.233 272 I C 1.621 177.782 176.117 0.074 0.000 1.040 272 I CA 1.561 62.845 61.300 -0.027 0.000 1.308 272 I CB -0.231 37.708 38.000 -0.102 0.000 1.035 272 I HN 0.466 nan 8.210 nan 0.000 0.392 273 D N 1.156 121.592 120.400 0.061 0.000 3.057 273 D HA 0.221 4.861 4.640 -0.000 0.000 0.246 273 D C -0.619 175.720 176.300 0.065 0.000 1.238 273 D CA 0.229 54.272 54.000 0.071 0.000 0.949 273 D CB 0.027 40.863 40.800 0.060 0.000 1.086 273 D HN 0.060 nan 8.370 nan 0.000 0.487 274 S N 0.232 115.981 115.700 0.082 0.000 2.473 274 S HA 0.252 4.722 4.470 -0.000 0.000 0.307 274 S C -0.135 174.509 174.600 0.074 0.000 1.094 274 S CA -1.098 57.150 58.200 0.080 0.000 1.070 274 S CB 0.824 64.090 63.200 0.110 0.000 1.019 274 S HN 0.491 nan 8.310 nan 0.000 0.480 275 N N 1.118 119.844 118.700 0.043 0.000 2.468 275 N HA 0.030 4.770 4.740 -0.000 0.000 0.265 275 N C -0.002 175.499 175.510 -0.014 0.000 1.199 275 N CA -0.321 52.743 53.050 0.024 0.000 0.928 275 N CB 0.509 39.002 38.487 0.011 0.000 1.059 275 N HN 0.356 nan 8.380 nan 0.000 0.467 276 T N 2.655 117.208 114.554 -0.001 0.000 2.822 276 T HA 0.033 4.383 4.350 -0.000 0.000 0.288 276 T C -0.925 173.648 174.700 -0.212 0.000 0.991 276 T CA -1.326 60.739 62.100 -0.057 0.000 1.176 276 T CB 0.331 69.254 68.868 0.091 0.000 0.951 276 T HN 0.606 nan 8.240 nan 0.000 0.526 277 P HA 0.038 nan 4.420 nan 0.000 0.226 277 P C -0.013 176.943 177.300 -0.574 0.000 1.153 277 P CA 0.600 63.327 63.100 -0.622 0.000 0.777 277 P CB 0.017 31.189 31.700 -0.879 0.000 0.794 278 F N -0.391 119.505 119.950 -0.091 0.000 2.378 278 F HA 0.562 5.089 4.527 -0.000 0.000 0.325 278 F C 1.907 177.681 175.800 -0.043 0.000 1.097 278 F CA -0.914 57.043 58.000 -0.071 0.000 1.079 278 F CB -0.068 38.877 39.000 -0.090 0.000 1.240 278 F HN -0.189 nan 8.300 nan 0.000 0.519 279 A N 1.288 124.201 122.820 0.154 0.000 1.831 279 A HA -0.065 4.255 4.320 -0.000 0.000 0.213 279 A C 0.848 178.482 177.584 0.083 0.000 1.223 279 A CA 0.654 52.742 52.037 0.084 0.000 0.604 279 A CB -0.678 18.354 19.000 0.055 0.000 0.878 279 A HN 0.803 nan 8.150 nan 0.000 0.450 280 N N 0.315 119.057 118.700 0.070 0.000 2.472 280 N HA 0.136 4.876 4.740 -0.000 0.000 0.277 280 N C 0.714 176.243 175.510 0.031 0.000 1.081 280 N CA 0.005 53.079 53.050 0.040 0.000 0.973 280 N CB 0.690 39.185 38.487 0.014 0.000 1.105 280 N HN 0.544 nan 8.380 nan 0.000 0.470 281 Q N 1.635 121.456 119.800 0.035 0.000 2.424 281 Q HA 0.014 4.354 4.340 -0.000 0.000 0.204 281 Q C -0.142 175.857 176.000 -0.002 0.000 0.933 281 Q CA 0.614 56.437 55.803 0.032 0.000 0.929 281 Q CB 0.447 29.237 28.738 0.086 0.000 1.037 281 Q HN 0.560 nan 8.270 nan 0.000 0.511 282 D N 0.909 121.302 120.400 -0.011 0.000 2.417 282 D HA 0.010 4.650 4.640 -0.000 0.000 0.207 282 D C 1.237 177.507 176.300 -0.049 0.000 1.075 282 D CA 1.263 55.251 54.000 -0.021 0.000 0.851 282 D CB 0.918 41.713 40.800 -0.009 0.000 0.976 282 D HN 0.430 nan 8.370 nan 0.000 0.505 283 T N -2.436 112.080 114.554 -0.062 0.000 2.958 283 T HA 0.172 4.522 4.350 -0.000 0.000 0.256 283 T C 1.260 175.886 174.700 -0.123 0.000 0.983 283 T CA -0.131 61.923 62.100 -0.076 0.000 0.924 283 T CB 0.462 69.302 68.868 -0.048 0.000 1.136 283 T HN 0.060 nan 8.240 nan 0.000 0.506 284 L N 2.165 123.292 121.223 -0.161 0.000 3.843 284 L HA -0.190 4.150 4.340 -0.000 0.000 0.411 284 L C -0.741 176.051 176.870 -0.131 0.000 1.205 284 L CA 0.664 55.332 54.840 -0.287 0.000 0.945 284 L CB -2.357 39.385 42.059 -0.530 0.000 1.929 284 L HN 0.361 nan 8.230 nan 0.000 0.934 285 D N -1.735 118.642 120.400 -0.039 0.000 2.800 285 D HA -0.166 4.474 4.640 -0.000 0.000 0.232 285 D C -0.153 176.138 176.300 -0.015 0.000 1.137 285 D CA 0.880 54.882 54.000 0.003 0.000 0.718 285 D CB -0.800 40.036 40.800 0.059 0.000 1.084 285 D HN 0.265 nan 8.370 nan 0.000 0.432 286 L N 0.103 121.301 121.223 -0.040 0.000 2.295 286 L HA 0.420 4.760 4.340 -0.000 0.000 0.285 286 L C 1.461 178.314 176.870 -0.028 0.000 1.035 286 L CA 0.438 55.254 54.840 -0.040 0.000 0.806 286 L CB 1.806 43.827 42.059 -0.063 0.000 1.214 286 L HN -0.038 nan 8.230 nan 0.000 0.426 287 T N 1.850 116.392 114.554 -0.021 0.000 3.138 287 T HA 0.232 4.582 4.350 -0.000 0.000 0.245 287 T C 0.798 175.489 174.700 -0.015 0.000 0.982 287 T CA -0.175 61.916 62.100 -0.015 0.000 1.134 287 T CB 0.113 68.976 68.868 -0.008 0.000 1.032 287 T HN 0.340 nan 8.240 nan 0.000 0.442 288 R N 2.462 122.953 120.500 -0.015 0.000 2.640 288 R HA 0.035 4.375 4.340 -0.000 0.000 0.270 288 R C 1.541 177.832 176.300 -0.016 0.000 1.024 288 R CA 0.119 56.211 56.100 -0.013 0.000 1.085 288 R CB 0.410 30.702 30.300 -0.013 0.000 0.963 288 R HN 0.393 nan 8.270 nan 0.000 0.426 289 E N 2.570 122.763 120.200 -0.012 0.000 2.017 289 E HA -0.236 4.113 4.350 -0.000 0.000 0.193 289 E C 1.418 178.009 176.600 -0.014 0.000 0.997 289 E CA 1.581 57.973 56.400 -0.012 0.000 0.804 289 E CB 0.165 29.860 29.700 -0.009 0.000 0.757 289 E HN 0.638 nan 8.360 nan 0.000 0.448 290 E N 0.805 120.999 120.200 -0.010 0.000 2.338 290 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 290 E C 1.446 178.037 176.600 -0.015 0.000 1.007 290 E CA 0.984 57.378 56.400 -0.009 0.000 0.849 290 E CB -0.271 29.429 29.700 -0.001 0.000 0.774 290 E HN 0.435 nan 8.360 nan 0.000 0.506 291 E N 0.240 120.427 120.200 -0.021 0.000 2.076 291 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 291 E C 2.030 178.607 176.600 -0.039 0.000 0.979 291 E CA 0.438 56.819 56.400 -0.032 0.000 0.807 291 E CB 0.008 29.688 29.700 -0.034 0.000 0.761 291 E HN 0.149 nan 8.360 nan 0.000 0.454 292 L N 1.168 122.369 121.223 -0.035 0.000 2.083 292 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 292 L C 2.317 179.165 176.870 -0.037 0.000 1.083 292 L CA 1.513 56.329 54.840 -0.039 0.000 0.752 292 L CB -1.196 40.843 42.059 -0.032 0.000 0.899 292 L HN 0.038 nan 8.230 nan 0.000 0.433 293 S N -0.270 115.413 115.700 -0.030 0.000 2.382 293 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 293 S C 2.068 176.648 174.600 -0.033 0.000 1.027 293 S CA 0.960 59.144 58.200 -0.027 0.000 0.991 293 S CB -0.190 62.999 63.200 -0.019 0.000 0.823 293 S HN 0.331 nan 8.310 nan 0.000 0.469 294 L N 0.552 121.754 121.223 -0.035 0.000 2.005 294 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 294 L C 2.379 179.214 176.870 -0.058 0.000 1.072 294 L CA 0.852 55.667 54.840 -0.043 0.000 0.744 294 L CB -0.458 41.576 42.059 -0.041 0.000 0.895 294 L HN 0.280 nan 8.230 nan 0.000 0.433 295 L N -0.413 120.771 121.223 -0.064 0.000 2.127 295 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 295 L C 2.449 179.278 176.870 -0.068 0.000 1.089 295 L CA 1.761 56.555 54.840 -0.077 0.000 0.757 295 L CB -0.475 41.534 42.059 -0.084 0.000 0.899 295 L HN 0.276 nan 8.230 nan 0.000 0.434 296 Q N -0.782 118.985 119.800 -0.056 0.000 2.020 296 Q HA -0.236 4.103 4.340 -0.000 0.000 0.198 296 Q C 2.217 178.185 176.000 -0.052 0.000 0.974 296 Q CA 1.747 57.520 55.803 -0.050 0.000 0.829 296 Q CB -0.198 28.515 28.738 -0.042 0.000 0.894 296 Q HN 0.637 nan 8.270 nan 0.000 0.433 297 E N 0.561 120.731 120.200 -0.050 0.000 2.118 297 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 297 E C 1.840 178.402 176.600 -0.063 0.000 0.992 297 E CA 0.866 57.236 56.400 -0.051 0.000 0.804 297 E CB 0.022 29.695 29.700 -0.044 0.000 0.741 297 E HN 0.319 nan 8.360 nan 0.000 0.458 298 I N -0.113 120.412 120.570 -0.074 0.000 2.233 298 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 298 I C 2.677 178.740 176.117 -0.091 0.000 1.093 298 I CA 0.749 61.992 61.300 -0.095 0.000 1.380 298 I CB -0.126 37.809 38.000 -0.108 0.000 1.067 298 I HN -0.005 nan 8.210 nan 0.000 0.413 299 R N 0.581 121.037 120.500 -0.074 0.000 2.120 299 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 299 R C 2.198 178.467 176.300 -0.051 0.000 1.123 299 R CA 1.824 57.893 56.100 -0.053 0.000 0.975 299 R CB -0.429 29.845 30.300 -0.044 0.000 0.866 299 R HN 0.273 nan 8.270 nan 0.000 0.446 300 T N -0.819 113.698 114.554 -0.062 0.000 2.668 300 T HA -0.109 4.241 4.350 -0.000 0.000 0.262 300 T C 1.494 176.158 174.700 -0.061 0.000 1.045 300 T CA 1.761 63.818 62.100 -0.072 0.000 1.152 300 T CB -0.198 68.633 68.868 -0.061 0.000 0.864 300 T HN 0.441 nan 8.240 nan 0.000 0.419 301 S N 1.013 116.682 115.700 -0.051 0.000 2.557 301 S HA 0.302 4.772 4.470 -0.000 0.000 0.223 301 S C 1.672 176.238 174.600 -0.057 0.000 0.969 301 S CA -0.447 57.734 58.200 -0.032 0.000 0.927 301 S CB -0.132 63.045 63.200 -0.039 0.000 0.806 301 S HN 0.133 nan 8.310 nan 0.000 0.489 302 L N 0.727 121.890 121.223 -0.101 0.000 1.961 302 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 302 L C 1.550 178.219 176.870 -0.335 0.000 1.072 302 L CA 2.242 56.919 54.840 -0.272 0.000 0.749 302 L CB -0.897 40.950 42.059 -0.354 0.000 0.889 302 L HN 0.363 nan 8.230 nan 0.000 0.432 303 Y N -2.034 118.298 120.300 0.054 0.000 2.535 303 Y HA 0.142 4.692 4.550 -0.000 0.000 0.266 303 Y C 1.141 177.089 175.900 0.080 0.000 1.088 303 Y CA -0.601 57.534 58.100 0.058 0.000 1.285 303 Y CB -0.108 38.388 38.460 0.061 0.000 1.166 303 Y HN 0.187 nan 8.280 nan 0.000 0.525 304 H N 3.684 122.820 119.070 0.109 0.000 3.215 304 H HA 0.045 4.601 4.556 -0.000 0.000 0.253 304 H C -1.647 173.695 175.328 0.023 0.000 1.102 304 H CA -1.490 54.590 56.048 0.054 0.000 1.482 304 H CB 0.193 29.975 29.762 0.033 0.000 1.542 304 H HN 0.211 nan 8.280 nan 0.000 0.498 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 63.116 63.100 0.026 0.000 0.800 305 P CB 0.000 31.700 31.700 -0.001 0.000 0.726