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 3mw3_1_A DATA FIRST_RESID 86 DATA SEQUENCE STTYIFGKGG ALITYTWPPN DRPSTRMDRL AVGFSTHQRS AVLVRVDSAS DATA SEQUENCE GLGDYLQLHI DQGTVGVIFN VGTDDITIDE PNAIVSDGKY HVVRFTRSGG DATA SEQUENCE NATLQVDSWP VNXXXXXXXX XXXXXXXXRQ RIPYRLGRVV DEWLLDKGRQ DATA SEQUENCE LTIFNSQATI KIGGRDQGRP FQGQVSGLYY NGLKVLALAA ESDPNVRTEG DATA SEQUENCE HLRLV 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 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.613 174.600 0.022 0.000 1.055 86 S CA 0.000 58.219 58.200 0.032 0.000 1.107 86 S CB 0.000 63.217 63.200 0.029 0.000 0.593 87 T N 3.924 118.506 114.554 0.047 0.000 2.767 87 T HA 0.591 4.897 4.350 -0.073 0.000 0.288 87 T C -0.490 174.239 174.700 0.048 0.000 0.963 87 T CA -0.236 61.876 62.100 0.020 0.000 1.019 87 T CB 1.270 70.168 68.868 0.050 0.000 0.923 87 T HN 0.536 nan 8.240 nan 0.000 0.468 88 T N 3.640 118.176 114.554 -0.029 0.000 2.792 88 T HA 0.494 4.800 4.350 -0.073 0.000 0.280 88 T C -1.084 173.583 174.700 -0.054 0.000 0.990 88 T CA -0.446 61.679 62.100 0.042 0.000 0.960 88 T CB 0.592 69.483 68.868 0.039 0.000 0.939 88 T HN 0.430 nan 8.240 nan 0.000 0.439 89 Y N 1.731 122.150 120.300 0.198 0.000 2.409 89 Y HA 0.568 5.073 4.550 -0.074 0.000 0.339 89 Y C 0.300 176.384 175.900 0.307 0.000 1.033 89 Y CA -1.129 57.093 58.100 0.203 0.000 1.094 89 Y CB 1.298 39.885 38.460 0.211 0.000 1.210 89 Y HN 0.469 nan 8.280 nan 0.000 0.456 90 I N 4.211 125.008 120.570 0.379 0.000 2.315 90 I HA 0.174 4.300 4.170 -0.073 0.000 0.291 90 I C -1.071 175.244 176.117 0.330 0.000 1.006 90 I CA -0.501 61.014 61.300 0.358 0.000 1.265 90 I CB 0.659 38.780 38.000 0.202 0.000 1.387 90 I HN 0.417 nan 8.210 nan 0.000 0.475 91 F N 4.497 124.593 119.950 0.243 0.000 2.371 91 F HA 0.439 4.921 4.527 -0.074 0.000 0.363 91 F C 1.062 176.928 175.800 0.110 0.000 1.122 91 F CA -0.317 57.804 58.000 0.201 0.000 1.129 91 F CB 1.164 40.348 39.000 0.307 0.000 1.173 91 F HN 0.426 nan 8.300 nan 0.000 0.489 92 G N 3.015 111.942 108.800 0.212 0.000 2.525 92 G HA2 0.328 4.244 3.960 -0.073 0.000 0.287 92 G HA3 0.328 4.244 3.960 -0.073 0.000 0.287 92 G C -0.686 174.288 174.900 0.123 0.000 1.350 92 G CA -0.974 44.207 45.100 0.135 0.000 1.039 92 G HN 0.568 nan 8.290 nan 0.000 0.513 93 K N -1.081 119.344 120.400 0.042 0.000 2.368 93 K HA 0.469 4.745 4.320 -0.073 0.000 0.282 93 K C 0.697 177.329 176.600 0.054 0.000 1.035 93 K CA 0.284 56.587 56.287 0.027 0.000 0.973 93 K CB 0.989 33.478 32.500 -0.018 0.000 0.957 93 K HN 1.389 nan 8.250 nan 0.000 0.474 94 G N 1.271 110.154 108.800 0.138 0.000 2.184 94 G HA2 0.011 3.927 3.960 -0.073 0.000 0.206 94 G HA3 0.011 3.927 3.960 -0.073 0.000 0.206 94 G C 0.509 175.577 174.900 0.280 0.000 0.995 94 G CA -0.081 45.166 45.100 0.244 0.000 0.651 94 G HN 1.544 nan 8.290 nan 0.000 0.511 95 G N -0.966 107.981 108.800 0.246 0.000 2.758 95 G HA2 0.491 4.407 3.960 -0.073 0.000 0.686 95 G HA3 0.491 4.407 3.960 -0.073 0.000 0.686 95 G C -0.057 174.938 174.900 0.158 0.000 1.389 95 G CA 0.847 46.070 45.100 0.204 0.000 0.845 95 G HN 2.437 nan 8.290 nan 0.000 0.572 96 A N -0.515 122.434 122.820 0.216 0.000 2.602 96 A HA 0.993 5.269 4.320 -0.073 0.000 0.290 96 A C -1.413 176.275 177.584 0.175 0.000 1.114 96 A CA -0.243 51.825 52.037 0.053 0.000 0.683 96 A CB 2.137 20.994 19.000 -0.238 0.000 1.281 96 A HN 2.269 nan 8.150 nan 0.000 0.416 97 L N 0.858 122.099 121.223 0.030 0.000 2.476 97 L HA 0.631 4.927 4.340 -0.073 0.000 0.269 97 L C -1.442 175.415 176.870 -0.021 0.000 0.965 97 L CA -0.057 54.829 54.840 0.077 0.000 0.845 97 L CB 1.516 43.592 42.059 0.028 0.000 1.259 97 L HN 0.610 nan 8.230 nan 0.000 0.403 98 I N 3.836 124.423 120.570 0.027 0.000 2.321 98 I HA 0.407 4.533 4.170 -0.073 0.000 0.291 98 I C -0.324 175.785 176.117 -0.014 0.000 0.998 98 I CA -0.266 61.004 61.300 -0.050 0.000 1.227 98 I CB 1.591 39.540 38.000 -0.085 0.000 1.368 98 I HN 0.515 nan 8.210 nan 0.000 0.466 99 T N 5.509 120.043 114.554 -0.034 0.000 2.786 99 T HA 0.285 4.591 4.350 -0.073 0.000 0.283 99 T C -0.835 173.840 174.700 -0.040 0.000 0.992 99 T CA -0.418 61.666 62.100 -0.026 0.000 0.954 99 T CB 0.810 69.658 68.868 -0.033 0.000 0.934 99 T HN 0.293 nan 8.240 nan 0.000 0.440 100 Y N 2.812 123.007 120.300 -0.175 0.000 2.327 100 Y HA 0.450 4.961 4.550 -0.066 0.000 0.336 100 Y C 0.005 175.734 175.900 -0.285 0.000 1.035 100 Y CA -0.273 57.663 58.100 -0.273 0.000 1.165 100 Y CB 0.902 39.116 38.460 -0.409 0.000 1.181 100 Y HN 0.523 nan 8.280 nan 0.000 0.494 101 T N 6.740 120.939 114.554 -0.592 0.000 2.791 101 T HA 0.151 4.457 4.350 -0.073 0.000 0.288 101 T C -0.550 173.897 174.700 -0.421 0.000 0.999 101 T CA -0.569 61.346 62.100 -0.308 0.000 0.952 101 T CB 0.283 69.051 68.868 -0.167 0.000 0.938 101 T HN 0.539 nan 8.240 nan 0.000 0.444 102 W N 3.569 124.841 121.300 -0.046 0.000 2.148 102 W HA 0.181 4.802 4.660 -0.066 0.000 0.347 102 W C -2.244 174.252 176.519 -0.039 0.000 1.288 102 W CA -1.902 55.460 57.345 0.029 0.000 1.252 102 W CB -0.152 29.377 29.460 0.115 0.000 1.156 102 W HN 0.380 nan 8.180 nan 0.000 0.580 103 P HA 0.047 nan 4.420 nan 0.000 0.267 103 P C -1.905 175.466 177.300 0.119 0.000 1.205 103 P CA -0.702 62.465 63.100 0.111 0.000 0.765 103 P CB 0.078 31.834 31.700 0.094 0.000 0.828 104 P HA -0.135 nan 4.420 nan 0.000 0.226 104 P C 0.822 178.145 177.300 0.040 0.000 1.146 104 P CA 1.303 64.439 63.100 0.059 0.000 0.773 104 P CB 0.051 31.773 31.700 0.038 0.000 0.772 105 N N -1.165 117.558 118.700 0.039 0.000 2.205 105 N HA -0.013 4.683 4.740 -0.073 0.000 0.201 105 N C -0.422 175.100 175.510 0.019 0.000 1.128 105 N CA 0.264 53.327 53.050 0.023 0.000 0.867 105 N CB 0.119 38.618 38.487 0.020 0.000 0.996 105 N HN -0.235 nan 8.380 nan 0.000 0.503 106 D N 0.271 120.693 120.400 0.037 0.000 2.656 106 D HA 0.238 4.834 4.640 -0.073 0.000 0.303 106 D C -0.853 175.435 176.300 -0.020 0.000 1.199 106 D CA -0.252 53.757 54.000 0.015 0.000 0.797 106 D CB 0.238 41.060 40.800 0.037 0.000 1.170 106 D HN 0.078 nan 8.370 nan 0.000 0.509 107 R N 1.686 122.131 120.500 -0.093 0.000 2.298 107 R HA 0.358 4.654 4.340 -0.073 0.000 0.310 107 R C -2.106 173.964 176.300 -0.384 0.000 1.068 107 R CA -1.329 54.604 56.100 -0.278 0.000 0.957 107 R CB 0.813 31.007 30.300 -0.176 0.000 1.003 107 R HN 0.125 nan 8.270 nan 0.000 0.454 108 P HA 0.081 nan 4.420 nan 0.000 0.275 108 P C -0.895 176.155 177.300 -0.417 0.000 1.228 108 P CA -0.221 62.590 63.100 -0.482 0.000 0.786 108 P CB 1.138 32.490 31.700 -0.580 0.000 0.927 109 S N 0.841 116.387 115.700 -0.255 0.000 2.478 109 S HA 0.640 5.066 4.470 -0.073 0.000 0.312 109 S C -0.155 174.369 174.600 -0.128 0.000 1.094 109 S CA -0.463 57.629 58.200 -0.180 0.000 1.081 109 S CB 1.120 64.261 63.200 -0.098 0.000 1.007 109 S HN 0.641 nan 8.310 nan 0.000 0.475 110 T N -0.278 114.225 114.554 -0.085 0.000 2.906 110 T HA 0.540 4.846 4.350 -0.073 0.000 0.295 110 T C 0.448 175.162 174.700 0.023 0.000 1.061 110 T CA -0.967 61.105 62.100 -0.047 0.000 1.000 110 T CB 2.035 70.856 68.868 -0.079 0.000 1.103 110 T HN 0.444 nan 8.240 nan 0.000 0.486 111 R N 0.827 121.326 120.500 -0.002 0.000 2.140 111 R HA 0.369 4.665 4.340 -0.073 0.000 0.213 111 R C 0.331 176.619 176.300 -0.019 0.000 1.059 111 R CA 0.504 56.606 56.100 0.004 0.000 1.000 111 R CB 0.220 30.518 30.300 -0.004 0.000 0.910 111 R HN 0.688 nan 8.270 nan 0.000 0.455 112 M N 1.160 120.735 119.600 -0.041 0.000 2.327 112 M HA 0.313 4.749 4.480 -0.073 0.000 0.298 112 M C -1.645 174.603 176.300 -0.087 0.000 1.065 112 M CA -0.793 54.461 55.300 -0.077 0.000 0.916 112 M CB 2.472 35.027 32.600 -0.076 0.000 1.630 112 M HN -0.051 nan 8.290 nan 0.000 0.442 113 D N 2.571 122.912 120.400 -0.099 0.000 2.457 113 D HA 0.581 5.177 4.640 -0.073 0.000 0.240 113 D C -0.878 175.366 176.300 -0.094 0.000 1.041 113 D CA -0.543 53.402 54.000 -0.091 0.000 0.861 113 D CB 2.345 43.223 40.800 0.131 0.000 1.394 113 D HN 0.498 nan 8.370 nan 0.000 0.473 114 R N 1.003 121.444 120.500 -0.098 0.000 2.502 114 R HA 0.482 4.778 4.340 -0.073 0.000 0.298 114 R C -1.238 175.182 176.300 0.201 0.000 1.018 114 R CA -0.846 55.280 56.100 0.043 0.000 0.899 114 R CB 1.896 32.248 30.300 0.088 0.000 1.181 114 R HN 0.177 nan 8.270 nan 0.000 0.444 115 L N 2.283 123.713 121.223 0.345 0.000 2.356 115 L HA 0.828 5.124 4.340 -0.073 0.000 0.277 115 L C -1.209 175.860 176.870 0.332 0.000 0.996 115 L CA -0.399 54.699 54.840 0.430 0.000 0.822 115 L CB 1.934 44.275 42.059 0.470 0.000 1.256 115 L HN 0.796 nan 8.230 nan 0.000 0.413 116 A N 4.205 127.227 122.820 0.338 0.000 2.386 116 A HA 0.896 5.172 4.320 -0.073 0.000 0.311 116 A C -1.603 176.109 177.584 0.214 0.000 1.068 116 A CA -0.544 51.628 52.037 0.225 0.000 0.743 116 A CB 1.971 21.051 19.000 0.134 0.000 1.258 116 A HN 1.083 nan 8.150 nan 0.000 0.429 117 V N 1.367 121.388 119.914 0.180 0.000 2.882 117 V HA 0.675 4.751 4.120 -0.073 0.000 0.295 117 V C 0.034 176.253 176.094 0.208 0.000 1.273 117 V CA 0.370 62.779 62.300 0.181 0.000 0.949 117 V CB 1.836 33.731 31.823 0.120 0.000 1.071 117 V HN 1.669 nan 8.190 nan 0.000 0.432 118 G N 5.296 114.222 108.800 0.210 0.000 2.377 118 G HA2 0.769 4.684 3.960 -0.073 0.000 0.299 118 G HA3 0.769 4.684 3.960 -0.073 0.000 0.299 118 G C -1.072 173.984 174.900 0.259 0.000 1.150 118 G CA -0.228 44.938 45.100 0.109 0.000 0.847 118 G HN 1.469 nan 8.290 nan 0.000 0.501 119 F N -0.128 119.807 119.950 -0.025 0.000 2.711 119 F HA 0.813 5.295 4.527 -0.075 0.000 0.313 119 F C -0.493 175.432 175.800 0.209 0.000 1.141 119 F CA -1.336 56.750 58.000 0.144 0.000 0.941 119 F CB 1.653 40.690 39.000 0.061 0.000 1.349 119 F HN 0.673 nan 8.300 nan 0.000 0.464 120 S N 0.412 116.377 115.700 0.442 0.000 2.548 120 S HA 0.807 5.233 4.470 -0.073 0.000 0.276 120 S C -1.119 173.703 174.600 0.369 0.000 1.129 120 S CA -0.405 57.965 58.200 0.282 0.000 0.931 120 S CB 1.651 64.934 63.200 0.138 0.000 1.068 120 S HN 1.239 nan 8.310 nan 0.000 0.480 121 T N 0.310 115.002 114.554 0.230 0.000 2.840 121 T HA 0.465 4.771 4.350 -0.073 0.000 0.317 121 T C -0.962 173.700 174.700 -0.064 0.000 1.401 121 T CA -0.557 61.578 62.100 0.057 0.000 1.028 121 T CB 1.285 70.225 68.868 0.120 0.000 1.317 121 T HN 0.792 nan 8.240 nan 0.000 0.495 122 H N 1.274 120.380 119.070 0.059 0.000 2.652 122 H HA 0.310 4.823 4.556 -0.073 0.000 0.274 122 H C 0.341 175.694 175.328 0.042 0.000 1.021 122 H CA 0.002 56.086 56.048 0.060 0.000 1.187 122 H CB 0.777 30.559 29.762 0.033 0.000 1.505 122 H HN 0.450 nan 8.280 nan 0.000 0.530 123 Q N 0.880 120.747 119.800 0.112 0.000 2.314 123 Q HA 0.180 4.475 4.340 -0.073 0.000 0.258 123 Q C 0.861 176.913 176.000 0.087 0.000 0.954 123 Q CA -0.087 55.757 55.803 0.069 0.000 0.890 123 Q CB 1.478 30.222 28.738 0.009 0.000 1.210 123 Q HN 0.203 nan 8.270 nan 0.000 0.410 124 R N 0.380 120.922 120.500 0.070 0.000 2.300 124 R HA 0.102 4.398 4.340 -0.073 0.000 0.199 124 R C 0.048 176.379 176.300 0.052 0.000 0.920 124 R CA 0.200 56.339 56.100 0.064 0.000 1.046 124 R CB 0.691 31.022 30.300 0.052 0.000 0.984 124 R HN 0.297 nan 8.270 nan 0.000 0.493 125 S N 0.157 115.885 115.700 0.046 0.000 2.750 125 S HA 0.688 5.114 4.470 -0.073 0.000 0.276 125 S C -1.541 173.083 174.600 0.039 0.000 1.165 125 S CA -0.493 57.727 58.200 0.033 0.000 1.047 125 S CB 1.344 64.551 63.200 0.013 0.000 1.056 125 S HN 0.239 nan 8.310 nan 0.000 0.481 126 A N 3.473 126.326 122.820 0.054 0.000 2.605 126 A HA 0.721 4.997 4.320 -0.073 0.000 0.294 126 A C -1.524 176.096 177.584 0.059 0.000 1.062 126 A CA -0.581 51.501 52.037 0.075 0.000 0.682 126 A CB 1.310 20.407 19.000 0.162 0.000 1.278 126 A HN 0.765 nan 8.150 nan 0.000 0.410 127 V N 2.432 122.370 119.914 0.039 0.000 2.394 127 V HA 0.314 4.390 4.120 -0.073 0.000 0.282 127 V C 0.701 176.741 176.094 -0.090 0.000 1.031 127 V CA -0.048 62.250 62.300 -0.003 0.000 0.881 127 V CB 1.099 32.919 31.823 -0.005 0.000 0.982 127 V HN 0.875 nan 8.190 nan 0.000 0.451 128 L N 5.223 126.309 121.223 -0.228 0.000 2.185 128 L HA 0.262 4.558 4.340 -0.073 0.000 0.198 128 L C 0.276 176.935 176.870 -0.351 0.000 1.079 128 L CA 1.221 55.782 54.840 -0.465 0.000 0.780 128 L CB 0.331 42.002 42.059 -0.647 0.000 0.955 128 L HN 0.475 nan 8.230 nan 0.000 0.462 129 V N -0.594 119.172 119.914 -0.246 0.000 2.709 129 V HA 0.500 4.576 4.120 -0.073 0.000 0.308 129 V C -0.691 175.336 176.094 -0.112 0.000 1.062 129 V CA -0.755 61.436 62.300 -0.181 0.000 0.901 129 V CB 2.141 33.850 31.823 -0.190 0.000 1.003 129 V HN 0.159 nan 8.190 nan 0.000 0.425 130 R N 2.612 123.069 120.500 -0.072 0.000 2.514 130 R HA 0.725 5.021 4.340 -0.073 0.000 0.296 130 R C -1.935 174.380 176.300 0.024 0.000 1.012 130 R CA -0.390 55.710 56.100 0.001 0.000 0.897 130 R CB 2.148 32.462 30.300 0.024 0.000 1.184 130 R HN 0.575 nan 8.270 nan 0.000 0.440 131 V N 3.585 123.551 119.914 0.086 0.000 2.370 131 V HA 0.338 4.414 4.120 -0.073 0.000 0.279 131 V C -0.513 175.815 176.094 0.390 0.000 1.029 131 V CA -0.632 61.782 62.300 0.189 0.000 0.870 131 V CB 1.567 33.483 31.823 0.154 0.000 0.984 131 V HN 0.774 nan 8.190 nan 0.000 0.451 132 D N 2.151 122.743 120.400 0.321 0.000 2.248 132 D HA 0.549 5.145 4.640 -0.073 0.000 0.246 132 D C 0.114 176.596 176.300 0.302 0.000 1.027 132 D CA -0.226 53.969 54.000 0.326 0.000 0.853 132 D CB 1.630 42.548 40.800 0.197 0.000 1.243 132 D HN 0.698 nan 8.370 nan 0.000 0.462 133 S N 0.709 116.625 115.700 0.359 0.000 2.624 133 S HA 0.599 5.025 4.470 -0.073 0.000 0.263 133 S C 0.483 175.167 174.600 0.141 0.000 1.287 133 S CA -1.090 57.247 58.200 0.229 0.000 0.990 133 S CB 0.982 64.369 63.200 0.311 0.000 0.950 133 S HN 0.566 nan 8.310 nan 0.000 0.561 134 A N 1.762 124.632 122.820 0.084 0.000 2.536 134 A HA 0.427 4.703 4.320 -0.073 0.000 0.234 134 A C 0.912 178.538 177.584 0.071 0.000 1.076 134 A CA 0.010 52.088 52.037 0.068 0.000 0.769 134 A CB -0.739 18.285 19.000 0.041 0.000 1.020 134 A HN 1.515 nan 8.150 nan 0.000 0.508 135 S N 0.325 116.059 115.700 0.057 0.000 2.562 135 S HA 0.468 4.894 4.470 -0.073 0.000 0.281 135 S C 1.155 175.781 174.600 0.044 0.000 1.333 135 S CA 0.172 58.402 58.200 0.049 0.000 1.052 135 S CB 0.815 64.037 63.200 0.037 0.000 0.884 135 S HN 2.546 nan 8.310 nan 0.000 0.506 136 G N 1.698 110.524 108.800 0.044 0.000 2.213 136 G HA2 -0.186 3.729 3.960 -0.073 0.000 0.226 136 G HA3 -0.186 3.729 3.960 -0.073 0.000 0.226 136 G C -0.184 174.746 174.900 0.050 0.000 0.992 136 G CA -0.010 45.114 45.100 0.040 0.000 0.632 136 G HN 0.750 nan 8.290 nan 0.000 0.511 137 L N 0.335 121.599 121.223 0.068 0.000 2.331 137 L HA 0.685 4.981 4.340 -0.073 0.000 0.275 137 L C 1.647 178.582 176.870 0.108 0.000 1.022 137 L CA -0.235 54.657 54.840 0.087 0.000 0.812 137 L CB 1.793 43.916 42.059 0.105 0.000 1.257 137 L HN 0.092 nan 8.230 nan 0.000 0.435 138 G N -0.364 108.502 108.800 0.111 0.000 2.838 138 G HA2 -0.026 3.890 3.960 -0.073 0.000 0.210 138 G HA3 -0.026 3.890 3.960 -0.073 0.000 0.210 138 G C 0.122 175.143 174.900 0.202 0.000 1.153 138 G CA -0.191 44.989 45.100 0.133 0.000 0.778 138 G HN 0.576 nan 8.290 nan 0.000 0.539 139 D N 0.348 120.854 120.400 0.177 0.000 2.424 139 D HA 0.423 5.019 4.640 -0.073 0.000 0.244 139 D C -0.219 176.190 176.300 0.183 0.000 1.134 139 D CA 0.407 54.468 54.000 0.102 0.000 0.881 139 D CB 0.538 41.461 40.800 0.206 0.000 1.191 139 D HN 0.518 nan 8.370 nan 0.000 0.445 140 Y N -0.317 119.830 120.300 -0.255 0.000 2.624 140 Y HA 0.589 5.098 4.550 -0.068 0.000 0.334 140 Y C -2.217 173.482 175.900 -0.334 0.000 1.155 140 Y CA -1.571 56.436 58.100 -0.155 0.000 1.046 140 Y CB 0.883 39.342 38.460 -0.003 0.000 1.316 140 Y HN 0.216 nan 8.280 nan 0.000 0.457 141 L N 3.045 124.217 121.223 -0.086 0.000 2.385 141 L HA 0.623 4.919 4.340 -0.073 0.000 0.273 141 L C -1.276 175.652 176.870 0.097 0.000 0.990 141 L CA -0.652 54.143 54.840 -0.074 0.000 0.821 141 L CB 2.149 44.225 42.059 0.028 0.000 1.279 141 L HN 0.915 nan 8.230 nan 0.000 0.412 142 Q N 4.108 123.945 119.800 0.061 0.000 2.274 142 Q HA 0.500 4.796 4.340 -0.073 0.000 0.268 142 Q C -1.986 173.951 176.000 -0.104 0.000 1.015 142 Q CA -0.749 55.092 55.803 0.064 0.000 0.775 142 Q CB 2.093 30.967 28.738 0.226 0.000 1.256 142 Q HN 0.711 nan 8.270 nan 0.000 0.442 143 L N 6.116 127.228 121.223 -0.185 0.000 2.264 143 L HA 0.521 4.817 4.340 -0.073 0.000 0.289 143 L C -1.031 175.703 176.870 -0.226 0.000 1.044 143 L CA 0.194 54.850 54.840 -0.306 0.000 0.807 143 L CB 0.693 42.572 42.059 -0.300 0.000 1.192 143 L HN 0.769 nan 8.230 nan 0.000 0.425 144 H N 3.564 122.536 119.070 -0.165 0.000 2.943 144 H HA 0.607 5.120 4.556 -0.072 0.000 0.323 144 H C -1.400 173.856 175.328 -0.119 0.000 1.296 144 H CA -1.223 54.743 56.048 -0.136 0.000 1.155 144 H CB 1.551 31.264 29.762 -0.081 0.000 1.882 144 H HN 0.524 nan 8.280 nan 0.000 0.553 145 I N 1.858 122.523 120.570 0.158 0.000 2.468 145 I HA 0.173 4.299 4.170 -0.073 0.000 0.285 145 I C -1.331 174.866 176.117 0.133 0.000 1.039 145 I CA -0.433 60.934 61.300 0.112 0.000 1.074 145 I CB 1.748 39.780 38.000 0.053 0.000 1.228 145 I HN 0.425 nan 8.210 nan 0.000 0.436 146 D N 6.040 126.526 120.400 0.144 0.000 2.505 146 D HA 0.295 4.891 4.640 -0.073 0.000 0.249 146 D C -0.200 176.129 176.300 0.049 0.000 1.082 146 D CA -0.219 53.814 54.000 0.054 0.000 0.839 146 D CB 1.779 42.582 40.800 0.004 0.000 1.317 146 D HN 0.434 nan 8.370 nan 0.000 0.497 147 Q N 0.918 120.737 119.800 0.031 0.000 2.436 147 Q HA -0.257 4.039 4.340 -0.073 0.000 0.264 147 Q C 0.800 176.823 176.000 0.039 0.000 1.093 147 Q CA 0.901 56.722 55.803 0.030 0.000 0.994 147 Q CB -1.484 27.267 28.738 0.023 0.000 1.434 147 Q HN 0.985 nan 8.270 nan 0.000 0.520 148 G N -1.001 107.829 108.800 0.049 0.000 2.141 148 G HA2 -0.304 3.612 3.960 -0.073 0.000 0.231 148 G HA3 -0.304 3.612 3.960 -0.073 0.000 0.231 148 G C 0.095 175.018 174.900 0.038 0.000 0.984 148 G CA 0.468 45.599 45.100 0.052 0.000 0.660 148 G HN 0.940 nan 8.290 nan 0.000 0.525 149 T N -2.188 112.391 114.554 0.041 0.000 2.876 149 T HA 0.705 5.011 4.350 -0.073 0.000 0.289 149 T C -0.000 174.719 174.700 0.032 0.000 1.014 149 T CA -0.264 61.851 62.100 0.025 0.000 0.986 149 T CB 2.619 71.499 68.868 0.019 0.000 1.021 149 T HN 0.873 nan 8.240 nan 0.000 0.458 150 V N 2.441 122.360 119.914 0.009 0.000 2.637 150 V HA 0.649 4.725 4.120 -0.073 0.000 0.296 150 V C 1.130 177.172 176.094 -0.088 0.000 1.046 150 V CA 0.336 62.615 62.300 -0.036 0.000 1.066 150 V CB 0.739 32.565 31.823 0.004 0.000 0.968 150 V HN 1.272 nan 8.190 nan 0.000 0.483 151 G N 2.813 111.453 108.800 -0.266 0.000 2.672 151 G HA2 0.657 4.573 3.960 -0.073 0.000 0.292 151 G HA3 0.657 4.573 3.960 -0.073 0.000 0.292 151 G C -1.777 172.718 174.900 -0.676 0.000 1.375 151 G CA -0.525 44.364 45.100 -0.352 0.000 0.890 151 G HN 0.552 nan 8.290 nan 0.000 0.476 152 V N 1.063 120.727 119.914 -0.417 0.000 2.588 152 V HA 0.591 4.667 4.120 -0.073 0.000 0.304 152 V C -0.639 175.384 176.094 -0.117 0.000 1.042 152 V CA -0.718 61.332 62.300 -0.417 0.000 0.877 152 V CB 1.739 33.179 31.823 -0.638 0.000 0.996 152 V HN 0.750 nan 8.190 nan 0.000 0.425 153 I N 6.176 126.747 120.570 0.002 0.000 2.436 153 I HA 0.737 4.863 4.170 -0.073 0.000 0.289 153 I C -1.229 174.882 176.117 -0.009 0.000 1.010 153 I CA -0.564 60.776 61.300 0.067 0.000 1.098 153 I CB 1.179 39.303 38.000 0.208 0.000 1.266 153 I HN 0.699 nan 8.210 nan 0.000 0.434 154 F N 6.031 125.794 119.950 -0.311 0.000 2.613 154 F HA 0.635 5.133 4.527 -0.048 0.000 0.314 154 F C -1.357 174.037 175.800 -0.676 0.000 1.075 154 F CA -0.883 56.737 58.000 -0.634 0.000 0.945 154 F CB 1.414 40.172 39.000 -0.403 0.000 1.310 154 F HN 0.315 nan 8.300 nan 0.000 0.467 155 N N 1.358 119.618 118.700 -0.734 0.000 2.500 155 N HA 0.342 5.038 4.740 -0.073 0.000 0.291 155 N C -0.647 174.700 175.510 -0.272 0.000 1.092 155 N CA -0.442 52.336 53.050 -0.454 0.000 0.890 155 N CB 2.409 40.677 38.487 -0.364 0.000 1.466 155 N HN 0.858 nan 8.380 nan 0.000 0.507 156 V N 1.130 120.993 119.914 -0.085 0.000 3.271 156 V HA 0.621 4.697 4.120 -0.073 0.000 0.327 156 V C 1.049 177.153 176.094 0.016 0.000 1.389 156 V CA 0.715 62.997 62.300 -0.029 0.000 1.156 156 V CB 0.081 31.938 31.823 0.057 0.000 1.103 156 V HN 0.800 nan 8.190 nan 0.000 0.453 157 G N 0.776 109.576 108.800 0.000 0.000 3.006 157 G HA2 -0.217 3.699 3.960 -0.073 0.000 0.195 157 G HA3 -0.217 3.699 3.960 -0.073 0.000 0.195 157 G C 0.810 175.718 174.900 0.013 0.000 1.034 157 G CA 0.803 45.916 45.100 0.023 0.000 0.807 157 G HN 0.701 nan 8.290 nan 0.000 0.469 158 T N -1.760 112.792 114.554 -0.003 0.000 3.065 158 T HA 0.393 4.699 4.350 -0.073 0.000 0.234 158 T C 0.399 175.084 174.700 -0.026 0.000 1.017 158 T CA 1.294 63.388 62.100 -0.011 0.000 1.292 158 T CB 0.472 69.333 68.868 -0.011 0.000 1.005 158 T HN 0.187 nan 8.240 nan 0.000 0.423 159 D N 0.974 121.340 120.400 -0.058 0.000 2.490 159 D HA 0.385 4.980 4.640 -0.073 0.000 0.232 159 D C -1.381 174.836 176.300 -0.137 0.000 1.053 159 D CA -0.511 53.444 54.000 -0.074 0.000 0.914 159 D CB 2.231 42.985 40.800 -0.077 0.000 1.431 159 D HN 0.161 nan 8.370 nan 0.000 0.483 160 D N 1.127 121.456 120.400 -0.118 0.000 2.417 160 D HA 0.234 4.830 4.640 -0.073 0.000 0.250 160 D C -0.049 176.077 176.300 -0.291 0.000 1.166 160 D CA 0.372 54.266 54.000 -0.176 0.000 0.881 160 D CB 0.697 41.474 40.800 -0.039 0.000 1.164 160 D HN 0.213 nan 8.370 nan 0.000 0.467 161 I N 1.923 122.154 120.570 -0.565 0.000 2.362 161 I HA 0.157 4.283 4.170 -0.073 0.000 0.289 161 I C 0.335 176.150 176.117 -0.504 0.000 0.994 161 I CA -0.394 60.513 61.300 -0.655 0.000 1.158 161 I CB 1.703 39.035 38.000 -1.113 0.000 1.315 161 I HN 0.029 nan 8.210 nan 0.000 0.451 162 T N 7.268 121.689 114.554 -0.221 0.000 2.794 162 T HA 0.576 4.882 4.350 -0.073 0.000 0.280 162 T C -0.449 174.243 174.700 -0.014 0.000 0.987 162 T CA -0.331 61.725 62.100 -0.073 0.000 0.993 162 T CB 1.368 70.225 68.868 -0.017 0.000 0.939 162 T HN 0.401 nan 8.240 nan 0.000 0.449 163 I N 3.078 123.676 120.570 0.047 0.000 2.468 163 I HA 0.407 4.533 4.170 -0.073 0.000 0.285 163 I C -1.434 174.703 176.117 0.033 0.000 1.039 163 I CA -0.643 60.697 61.300 0.066 0.000 1.074 163 I CB 1.181 39.273 38.000 0.154 0.000 1.228 163 I HN 0.486 nan 8.210 nan 0.000 0.436 164 D N 5.564 125.976 120.400 0.021 0.000 2.350 164 D HA 0.332 4.928 4.640 -0.073 0.000 0.238 164 D C -0.862 175.443 176.300 0.008 0.000 0.989 164 D CA -0.192 53.815 54.000 0.011 0.000 0.921 164 D CB 2.073 42.892 40.800 0.031 0.000 1.297 164 D HN 0.370 nan 8.370 nan 0.000 0.490 165 E N 1.362 121.563 120.200 0.001 0.000 2.546 165 E HA 0.284 4.590 4.350 -0.073 0.000 0.227 165 E C -2.153 174.447 176.600 -0.001 0.000 1.009 165 E CA -2.089 54.310 56.400 -0.001 0.000 0.813 165 E CB 1.089 30.785 29.700 -0.006 0.000 1.269 165 E HN 0.014 nan 8.360 nan 0.000 0.432 166 P HA 0.070 nan 4.420 nan 0.000 0.241 166 P C 0.062 177.364 177.300 0.003 0.000 1.191 166 P CA 0.405 63.510 63.100 0.008 0.000 0.771 166 P CB 0.495 32.202 31.700 0.012 0.000 0.929 167 N N -0.251 118.447 118.700 -0.003 0.000 2.236 167 N HA 0.152 4.848 4.740 -0.073 0.000 0.196 167 N C 0.274 175.777 175.510 -0.012 0.000 1.114 167 N CA 0.048 53.096 53.050 -0.004 0.000 0.859 167 N CB 0.754 39.238 38.487 -0.004 0.000 0.982 167 N HN 0.058 nan 8.380 nan 0.000 0.493 168 A N 1.236 124.043 122.820 -0.023 0.000 2.267 168 A HA 0.432 4.708 4.320 -0.073 0.000 0.315 168 A C -0.161 177.387 177.584 -0.060 0.000 1.297 168 A CA -0.630 51.381 52.037 -0.044 0.000 0.865 168 A CB 0.379 19.340 19.000 -0.066 0.000 1.165 168 A HN 0.208 nan 8.150 nan 0.000 0.513 169 I N 4.069 124.616 120.570 -0.039 0.000 2.517 169 I HA 0.235 4.360 4.170 -0.073 0.000 0.285 169 I C 0.852 176.890 176.117 -0.133 0.000 1.106 169 I CA 0.432 61.712 61.300 -0.034 0.000 1.402 169 I CB 1.028 39.042 38.000 0.023 0.000 1.399 169 I HN 0.548 nan 8.210 nan 0.000 0.535 170 V N 3.012 122.822 119.914 -0.174 0.000 3.477 170 V HA 0.279 4.355 4.120 -0.073 0.000 0.297 170 V C 0.863 176.992 176.094 0.058 0.000 1.433 170 V CA 0.728 62.779 62.300 -0.414 0.000 1.052 170 V CB -0.531 31.077 31.823 -0.359 0.000 0.895 170 V HN 0.842 nan 8.190 nan 0.000 0.438 171 S N 0.607 116.368 115.700 0.101 0.000 2.526 171 S HA 0.175 4.601 4.470 -0.073 0.000 0.247 171 S C 0.648 175.336 174.600 0.145 0.000 1.076 171 S CA 0.236 58.521 58.200 0.142 0.000 1.105 171 S CB -0.367 62.905 63.200 0.120 0.000 0.793 171 S HN 0.724 nan 8.310 nan 0.000 0.458 172 D N 0.077 120.569 120.400 0.154 0.000 2.369 172 D HA 0.244 4.840 4.640 -0.073 0.000 0.211 172 D C 1.367 177.691 176.300 0.039 0.000 1.077 172 D CA 0.351 54.440 54.000 0.148 0.000 0.842 172 D CB -0.537 40.359 40.800 0.160 0.000 0.947 172 D HN 0.521 nan 8.370 nan 0.000 0.509 173 G N 0.312 108.992 108.800 -0.200 0.000 2.148 173 G HA2 -0.284 3.632 3.960 -0.073 0.000 0.254 173 G HA3 -0.284 3.632 3.960 -0.073 0.000 0.254 173 G C 0.138 174.940 174.900 -0.164 0.000 0.981 173 G CA 0.250 45.025 45.100 -0.542 0.000 0.670 173 G HN 0.419 nan 8.290 nan 0.000 0.528 174 K N -0.907 119.451 120.400 -0.070 0.000 2.185 174 K HA 0.485 4.761 4.320 -0.073 0.000 0.240 174 K C -0.367 176.049 176.600 -0.307 0.000 0.983 174 K CA -1.110 55.100 56.287 -0.129 0.000 0.873 174 K CB 1.468 33.902 32.500 -0.110 0.000 1.118 174 K HN 0.079 nan 8.250 nan 0.000 0.441 175 Y N 2.590 122.670 120.300 -0.367 0.000 2.544 175 Y HA -0.010 4.496 4.550 -0.074 0.000 0.330 175 Y C -0.274 175.320 175.900 -0.510 0.000 1.136 175 Y CA 0.647 58.529 58.100 -0.363 0.000 1.417 175 Y CB 0.256 38.553 38.460 -0.272 0.000 1.229 175 Y HN 0.381 nan 8.280 nan 0.000 0.532 176 H N 4.349 122.946 119.070 -0.788 0.000 2.768 176 H HA 0.547 5.058 4.556 -0.074 0.000 0.371 176 H C -1.196 173.629 175.328 -0.838 0.000 1.151 176 H CA -0.885 54.758 56.048 -0.676 0.000 1.165 176 H CB 1.830 31.133 29.762 -0.765 0.000 1.722 176 H HN 0.405 nan 8.280 nan 0.000 0.543 177 V N 2.883 122.645 119.914 -0.253 0.000 2.448 177 V HA 0.237 4.312 4.120 -0.073 0.000 0.295 177 V C -0.001 176.107 176.094 0.023 0.000 1.025 177 V CA -0.746 61.493 62.300 -0.101 0.000 0.859 177 V CB 1.982 33.843 31.823 0.064 0.000 0.988 177 V HN 0.425 nan 8.190 nan 0.000 0.431 178 V N 6.103 126.086 119.914 0.115 0.000 2.459 178 V HA 0.591 4.667 4.120 -0.073 0.000 0.295 178 V C -0.059 176.113 176.094 0.131 0.000 1.029 178 V CA -0.702 61.683 62.300 0.143 0.000 0.874 178 V CB 1.916 33.863 31.823 0.208 0.000 0.985 178 V HN 0.819 nan 8.190 nan 0.000 0.438 179 R N 3.995 124.563 120.500 0.114 0.000 2.476 179 R HA 0.523 4.819 4.340 -0.073 0.000 0.305 179 R C -1.606 174.784 176.300 0.151 0.000 0.965 179 R CA -0.476 55.693 56.100 0.114 0.000 0.867 179 R CB 2.389 32.719 30.300 0.050 0.000 1.176 179 R HN 0.628 nan 8.270 nan 0.000 0.447 180 F N 1.763 121.724 119.950 0.019 0.000 2.518 180 F HA 0.436 4.918 4.527 -0.074 0.000 0.323 180 F C -0.931 174.858 175.800 -0.018 0.000 1.129 180 F CA -0.289 57.705 58.000 -0.010 0.000 0.920 180 F CB 2.070 41.067 39.000 -0.004 0.000 1.160 180 F HN 0.289 nan 8.300 nan 0.000 0.440 181 T N 6.476 120.541 114.554 -0.816 0.000 2.807 181 T HA 0.438 4.744 4.350 -0.073 0.000 0.279 181 T C -0.770 173.288 174.700 -1.070 0.000 0.993 181 T CA -0.692 60.992 62.100 -0.693 0.000 0.970 181 T CB 1.498 70.155 68.868 -0.352 0.000 0.950 181 T HN 0.693 nan 8.240 nan 0.000 0.441 182 R N 1.568 121.588 120.500 -0.800 0.000 2.532 182 R HA 0.639 4.935 4.340 -0.073 0.000 0.295 182 R C -0.831 175.266 176.300 -0.339 0.000 0.968 182 R CA -0.522 55.188 56.100 -0.650 0.000 0.916 182 R CB 1.137 31.089 30.300 -0.580 0.000 1.124 182 R HN 0.617 nan 8.270 nan 0.000 0.463 183 S N 2.994 118.549 115.700 -0.243 0.000 2.524 183 S HA 0.476 4.902 4.470 -0.073 0.000 0.227 183 S C 0.170 174.750 174.600 -0.034 0.000 1.304 183 S CA 0.390 58.524 58.200 -0.110 0.000 1.185 183 S CB 0.515 63.670 63.200 -0.074 0.000 1.104 183 S HN 1.130 nan 8.310 nan 0.000 0.475 184 G N 4.012 112.805 108.800 -0.013 0.000 2.536 184 G HA2 -0.240 3.676 3.960 -0.073 0.000 0.280 184 G HA3 -0.240 3.676 3.960 -0.073 0.000 0.280 184 G C 0.830 175.805 174.900 0.126 0.000 1.152 184 G CA 0.171 45.302 45.100 0.052 0.000 0.970 184 G HN 1.635 nan 8.290 nan 0.000 0.549 185 G N 0.664 109.564 108.800 0.167 0.000 3.042 185 G HA2 0.370 4.286 3.960 -0.073 0.000 0.212 185 G HA3 0.370 4.286 3.960 -0.073 0.000 0.212 185 G C 0.479 175.531 174.900 0.253 0.000 1.166 185 G CA 0.833 46.089 45.100 0.260 0.000 0.767 185 G HN 0.654 nan 8.290 nan 0.000 0.546 186 N N 0.671 119.453 118.700 0.138 0.000 2.489 186 N HA 0.711 5.407 4.740 -0.073 0.000 0.284 186 N C -0.319 175.133 175.510 -0.097 0.000 1.158 186 N CA -0.062 52.985 53.050 -0.005 0.000 0.965 186 N CB 1.919 40.377 38.487 -0.048 0.000 1.195 186 N HN 0.175 nan 8.380 nan 0.000 0.506 187 A N -0.240 122.435 122.820 -0.243 0.000 2.604 187 A HA 0.689 4.965 4.320 -0.073 0.000 0.295 187 A C -1.118 176.228 177.584 -0.397 0.000 1.067 187 A CA -0.618 51.221 52.037 -0.330 0.000 0.683 187 A CB 1.065 20.040 19.000 -0.041 0.000 1.281 187 A HN 0.447 nan 8.150 nan 0.000 0.407 188 T N 1.316 115.606 114.554 -0.440 0.000 2.841 188 T HA 0.600 4.906 4.350 -0.073 0.000 0.283 188 T C -1.261 173.326 174.700 -0.187 0.000 1.000 188 T CA -0.260 61.658 62.100 -0.303 0.000 0.977 188 T CB 1.237 69.947 68.868 -0.263 0.000 0.979 188 T HN 0.959 nan 8.240 nan 0.000 0.446 189 L N 3.579 124.776 121.223 -0.045 0.000 2.372 189 L HA 0.559 4.855 4.340 -0.073 0.000 0.274 189 L C -0.653 176.233 176.870 0.027 0.000 0.988 189 L CA -0.364 54.524 54.840 0.081 0.000 0.833 189 L CB 1.687 43.832 42.059 0.144 0.000 1.236 189 L HN 0.702 nan 8.230 nan 0.000 0.410 190 Q N 3.966 123.787 119.800 0.035 0.000 2.333 190 Q HA 0.744 5.040 4.340 -0.073 0.000 0.267 190 Q C -1.908 174.101 176.000 0.015 0.000 1.012 190 Q CA -0.742 55.066 55.803 0.007 0.000 0.824 190 Q CB 2.068 30.802 28.738 -0.007 0.000 1.290 190 Q HN 0.579 nan 8.270 nan 0.000 0.449 191 V N 4.453 124.358 119.914 -0.015 0.000 2.409 191 V HA 0.327 4.403 4.120 -0.073 0.000 0.290 191 V C -0.905 175.134 176.094 -0.090 0.000 1.017 191 V CA -0.836 61.448 62.300 -0.026 0.000 0.841 191 V CB 1.656 33.465 31.823 -0.022 0.000 1.003 191 V HN 0.823 nan 8.190 nan 0.000 0.426 192 D N 3.188 123.509 120.400 -0.131 0.000 2.193 192 D HA 0.678 5.274 4.640 -0.073 0.000 0.244 192 D C -0.278 175.764 176.300 -0.430 0.000 1.064 192 D CA 0.004 53.801 54.000 -0.339 0.000 0.845 192 D CB 2.253 42.843 40.800 -0.349 0.000 1.148 192 D HN 0.514 nan 8.370 nan 0.000 0.464 193 S N 1.038 116.357 115.700 -0.635 0.000 2.651 193 S HA 0.479 4.905 4.470 -0.073 0.000 0.279 193 S C -0.953 173.259 174.600 -0.647 0.000 1.148 193 S CA -0.901 57.106 58.200 -0.322 0.000 0.837 193 S CB 2.034 65.273 63.200 0.064 0.000 1.138 193 S HN 0.445 nan 8.310 nan 0.000 0.478 194 W N 2.970 124.270 121.300 -0.000 0.000 2.148 194 W HA 0.279 4.894 4.660 -0.076 0.000 0.288 194 W C -2.898 173.629 176.519 0.014 0.000 0.920 194 W CA -1.581 55.770 57.345 0.011 0.000 1.904 194 W CB 0.542 29.997 29.460 -0.007 0.000 2.083 194 W HN 0.410 nan 8.180 nan 0.000 0.398 195 P HA 0.032 nan 4.420 nan 0.000 0.275 195 P C 0.652 178.016 177.300 0.106 0.000 1.228 195 P CA 0.192 63.358 63.100 0.110 0.000 0.786 195 P CB 1.845 33.588 31.700 0.072 0.000 0.927 196 V N -1.287 118.680 119.914 0.090 0.000 3.499 196 V HA 0.264 4.340 4.120 -0.073 0.000 0.308 196 V C 0.332 176.466 176.094 0.065 0.000 1.319 196 V CA 0.100 62.444 62.300 0.073 0.000 1.194 196 V CB -1.295 30.564 31.823 0.059 0.000 1.072 196 V HN 0.388 nan 8.190 nan 0.000 0.426 215 Q N 3.822 123.643 119.800 0.034 0.000 2.332 215 Q HA 0.325 4.621 4.340 -0.073 0.000 0.263 215 Q C -0.099 175.927 176.000 0.044 0.000 0.979 215 Q CA 0.267 56.092 55.803 0.037 0.000 0.885 215 Q CB 1.180 29.936 28.738 0.030 0.000 1.218 215 Q HN 0.438 nan 8.270 nan 0.000 0.405 216 R N 1.446 121.978 120.500 0.052 0.000 2.817 216 R HA 0.484 4.779 4.340 -0.073 0.000 0.268 216 R C -0.266 176.069 176.300 0.058 0.000 1.027 216 R CA -1.164 54.977 56.100 0.068 0.000 0.928 216 R CB 1.171 31.527 30.300 0.094 0.000 1.228 216 R HN 0.545 nan 8.270 nan 0.000 0.469 217 I N 4.082 124.690 120.570 0.063 0.000 2.662 217 I HA 0.004 4.129 4.170 -0.073 0.000 0.285 217 I C -1.407 174.697 176.117 -0.022 0.000 1.161 217 I CA -0.950 60.330 61.300 -0.034 0.000 1.415 217 I CB 0.429 38.351 38.000 -0.129 0.000 1.385 217 I HN 0.138 nan 8.210 nan 0.000 0.552 218 P HA -0.005 nan 4.420 nan 0.000 0.231 218 P C -0.644 176.724 177.300 0.113 0.000 1.756 218 P CA -0.065 63.080 63.100 0.075 0.000 0.990 218 P CB -0.471 31.289 31.700 0.100 0.000 1.973 219 Y N 0.434 120.815 120.300 0.135 0.000 2.757 219 Y HA -0.050 4.455 4.550 -0.074 0.000 0.344 219 Y C 1.832 177.757 175.900 0.042 0.000 1.263 219 Y CA 0.189 58.363 58.100 0.123 0.000 1.493 219 Y CB 0.324 38.816 38.460 0.055 0.000 1.342 219 Y HN 0.129 nan 8.280 nan 0.000 0.627 220 R N 2.330 122.900 120.500 0.116 0.000 2.491 220 R HA 0.332 4.628 4.340 -0.073 0.000 0.283 220 R C -1.519 174.623 176.300 -0.264 0.000 1.072 220 R CA -0.606 55.249 56.100 -0.408 0.000 1.048 220 R CB 0.200 30.257 30.300 -0.404 0.000 0.983 220 R HN 0.625 nan 8.270 nan 0.000 0.450 221 L N 4.325 125.323 121.223 -0.375 0.000 2.345 221 L HA 0.467 4.763 4.340 -0.073 0.000 0.274 221 L C -0.520 176.200 176.870 -0.251 0.000 0.999 221 L CA -0.032 54.677 54.840 -0.218 0.000 0.849 221 L CB 1.616 43.596 42.059 -0.132 0.000 1.220 221 L HN 0.740 nan 8.230 nan 0.000 0.422 222 G N 4.590 113.280 108.800 -0.184 0.000 2.377 222 G HA2 0.608 4.524 3.960 -0.073 0.000 0.299 222 G HA3 0.608 4.524 3.960 -0.073 0.000 0.299 222 G C -0.750 174.095 174.900 -0.092 0.000 1.150 222 G CA -0.633 44.378 45.100 -0.148 0.000 0.847 222 G HN 0.572 nan 8.290 nan 0.000 0.501 223 R N 1.500 121.954 120.500 -0.076 0.000 2.483 223 R HA 0.425 4.721 4.340 -0.073 0.000 0.303 223 R C -1.362 174.917 176.300 -0.035 0.000 0.987 223 R CA -0.618 55.453 56.100 -0.048 0.000 0.881 223 R CB 2.522 32.796 30.300 -0.044 0.000 1.177 223 R HN 0.346 nan 8.270 nan 0.000 0.451 224 V N 3.723 123.621 119.914 -0.026 0.000 2.513 224 V HA 0.484 4.560 4.120 -0.073 0.000 0.299 224 V C -0.185 175.895 176.094 -0.023 0.000 1.035 224 V CA -0.792 61.493 62.300 -0.025 0.000 0.889 224 V CB 2.170 33.979 31.823 -0.023 0.000 0.988 224 V HN 0.409 nan 8.190 nan 0.000 0.440 225 V N 3.375 123.267 119.914 -0.036 0.000 2.540 225 V HA 0.573 4.648 4.120 -0.073 0.000 0.302 225 V C -0.988 175.029 176.094 -0.129 0.000 1.035 225 V CA -0.623 61.647 62.300 -0.050 0.000 0.873 225 V CB 2.144 33.951 31.823 -0.027 0.000 0.992 225 V HN 0.888 nan 8.190 nan 0.000 0.428 226 D N 2.639 122.913 120.400 -0.209 0.000 2.340 226 D HA 0.623 5.219 4.640 -0.073 0.000 0.240 226 D C -0.558 175.422 176.300 -0.534 0.000 1.001 226 D CA -0.337 53.339 54.000 -0.541 0.000 0.888 226 D CB 2.070 42.333 40.800 -0.897 0.000 1.310 226 D HN 0.540 nan 8.370 nan 0.000 0.474 227 E N 1.882 121.653 120.200 -0.715 0.000 2.281 227 E HA 0.199 4.505 4.350 -0.073 0.000 0.266 227 E C -1.553 174.777 176.600 -0.451 0.000 0.893 227 E CA -0.611 55.580 56.400 -0.348 0.000 0.798 227 E CB 0.961 30.577 29.700 -0.142 0.000 1.245 227 E HN 0.398 nan 8.360 nan 0.000 0.410 228 W N 4.299 125.619 121.300 0.033 0.000 2.761 228 W HA 0.426 5.040 4.660 -0.076 0.000 0.340 228 W C -0.501 176.032 176.519 0.024 0.000 1.072 228 W CA -0.871 56.491 57.345 0.027 0.000 1.215 228 W CB 1.667 31.134 29.460 0.013 0.000 1.420 228 W HN 0.384 nan 8.180 nan 0.000 0.519 229 L N 4.065 125.445 121.223 0.260 0.000 2.265 229 L HA 0.426 4.721 4.340 -0.073 0.000 0.289 229 L C -0.518 176.431 176.870 0.132 0.000 1.033 229 L CA -0.242 54.689 54.840 0.152 0.000 0.814 229 L CB 0.447 42.569 42.059 0.105 0.000 1.203 229 L HN 0.272 nan 8.230 nan 0.000 0.423 230 L N 4.942 126.222 121.223 0.095 0.000 2.449 230 L HA 0.376 4.671 4.340 -0.073 0.000 0.255 230 L C -0.588 176.305 176.870 0.039 0.000 1.167 230 L CA -0.233 54.640 54.840 0.055 0.000 1.090 230 L CB 0.013 42.092 42.059 0.033 0.000 1.385 230 L HN 0.550 nan 8.230 nan 0.000 0.411 231 D N 2.265 122.689 120.400 0.040 0.000 2.425 231 D HA 0.136 4.732 4.640 -0.073 0.000 0.240 231 D C -0.072 176.242 176.300 0.022 0.000 1.080 231 D CA -0.680 53.337 54.000 0.029 0.000 0.836 231 D CB 1.537 42.355 40.800 0.031 0.000 1.125 231 D HN 0.012 nan 8.370 nan 0.000 0.525 232 K N 2.312 122.721 120.400 0.015 0.000 2.491 232 K HA 0.396 4.672 4.320 -0.073 0.000 0.279 232 K C 0.425 177.032 176.600 0.012 0.000 1.026 232 K CA 0.872 57.165 56.287 0.011 0.000 1.070 232 K CB -0.171 32.333 32.500 0.006 0.000 0.887 232 K HN 0.636 nan 8.250 nan 0.000 0.481 233 G N 3.222 112.030 108.800 0.012 0.000 2.795 233 G HA2 -0.221 3.695 3.960 -0.073 0.000 0.664 233 G HA3 -0.221 3.695 3.960 -0.073 0.000 0.664 233 G C -1.185 173.726 174.900 0.018 0.000 1.381 233 G CA -0.486 44.621 45.100 0.013 0.000 0.853 233 G HN 0.731 nan 8.290 nan 0.000 0.545 234 R N 0.970 121.481 120.500 0.018 0.000 2.265 234 R HA 0.469 4.765 4.340 -0.073 0.000 0.314 234 R C 0.560 176.875 176.300 0.024 0.000 1.053 234 R CA -0.398 55.715 56.100 0.023 0.000 0.931 234 R CB 0.943 31.255 30.300 0.020 0.000 1.024 234 R HN 0.590 nan 8.270 nan 0.000 0.457 235 Q N 1.235 121.053 119.800 0.030 0.000 2.204 235 Q HA 0.377 4.673 4.340 -0.073 0.000 0.175 235 Q C -0.248 175.772 176.000 0.033 0.000 1.020 235 Q CA -0.506 55.315 55.803 0.030 0.000 1.078 235 Q CB 0.562 29.320 28.738 0.034 0.000 1.228 235 Q HN 0.426 nan 8.270 nan 0.000 0.550 236 L N 1.362 122.606 121.223 0.034 0.000 2.360 236 L HA 0.205 4.501 4.340 -0.073 0.000 0.276 236 L C 0.548 177.450 176.870 0.053 0.000 1.121 236 L CA 0.240 55.103 54.840 0.039 0.000 0.845 236 L CB 0.362 42.443 42.059 0.035 0.000 1.143 236 L HN 0.863 nan 8.230 nan 0.000 0.452 237 T N -1.011 113.576 114.554 0.055 0.000 2.986 237 T HA 0.288 4.594 4.350 -0.073 0.000 0.264 237 T C 0.467 175.208 174.700 0.068 0.000 0.964 237 T CA -0.229 61.908 62.100 0.061 0.000 0.895 237 T CB 0.531 69.426 68.868 0.046 0.000 1.163 237 T HN 0.142 nan 8.240 nan 0.000 0.517 238 I N 2.883 123.498 120.570 0.074 0.000 2.336 238 I HA 0.421 4.547 4.170 -0.073 0.000 0.292 238 I C -0.654 175.566 176.117 0.171 0.000 0.991 238 I CA -1.827 59.530 61.300 0.094 0.000 1.227 238 I CB 0.747 38.783 38.000 0.059 0.000 1.366 238 I HN 0.160 nan 8.210 nan 0.000 0.466 239 F N 7.102 127.049 119.950 -0.006 0.000 2.405 239 F HA 0.322 4.798 4.527 -0.085 0.000 0.358 239 F C 0.145 175.931 175.800 -0.025 0.000 1.151 239 F CA -1.212 56.788 58.000 0.000 0.000 1.161 239 F CB -0.277 38.724 39.000 0.002 0.000 1.245 239 F HN 0.434 nan 8.300 nan 0.000 0.545 240 N N 3.010 121.903 118.700 0.320 0.000 2.472 240 N HA 0.216 4.912 4.740 -0.073 0.000 0.277 240 N C -0.169 175.324 175.510 -0.027 0.000 1.081 240 N CA -0.136 52.962 53.050 0.080 0.000 0.973 240 N CB 0.846 39.385 38.487 0.086 0.000 1.105 240 N HN 0.493 nan 8.380 nan 0.000 0.470 241 S N 0.764 116.378 115.700 -0.142 0.000 3.436 241 S HA -0.218 4.208 4.470 -0.073 0.000 0.393 241 S C -0.356 174.093 174.600 -0.252 0.000 0.914 241 S CA 0.338 58.430 58.200 -0.180 0.000 1.317 241 S CB -1.343 61.816 63.200 -0.069 0.000 0.920 241 S HN 0.594 nan 8.310 nan 0.000 0.564 242 Q N 0.330 119.810 119.800 -0.534 0.000 2.311 242 Q HA 0.438 4.734 4.340 -0.073 0.000 0.272 242 Q C 1.144 176.950 176.000 -0.323 0.000 1.012 242 Q CA 0.561 55.998 55.803 -0.610 0.000 0.891 242 Q CB 0.674 28.775 28.738 -1.061 0.000 1.201 242 Q HN 0.658 nan 8.270 nan 0.000 0.391 243 A N 2.492 125.377 122.820 0.107 0.000 1.999 243 A HA 0.160 4.436 4.320 -0.073 0.000 0.200 243 A C 0.496 178.379 177.584 0.499 0.000 1.363 243 A CA 0.820 53.031 52.037 0.291 0.000 0.844 243 A CB 0.643 19.736 19.000 0.155 0.000 0.954 243 A HN 0.701 nan 8.150 nan 0.000 0.481 244 T N -1.686 113.122 114.554 0.422 0.000 2.933 244 T HA 0.702 5.008 4.350 -0.073 0.000 0.305 244 T C -0.929 173.921 174.700 0.249 0.000 1.092 244 T CA -0.409 61.857 62.100 0.277 0.000 1.008 244 T CB 1.359 70.308 68.868 0.134 0.000 1.102 244 T HN 0.170 nan 8.240 nan 0.000 0.469 245 I N 2.030 122.651 120.570 0.084 0.000 2.339 245 I HA 0.448 4.574 4.170 -0.073 0.000 0.290 245 I C -0.091 176.015 176.117 -0.018 0.000 0.994 245 I CA -0.824 60.460 61.300 -0.026 0.000 1.191 245 I CB 1.566 39.462 38.000 -0.174 0.000 1.343 245 I HN 0.472 nan 8.210 nan 0.000 0.458 246 K N 7.098 127.488 120.400 -0.017 0.000 2.323 246 K HA 0.668 4.944 4.320 -0.073 0.000 0.259 246 K C -1.053 175.528 176.600 -0.032 0.000 0.947 246 K CA -0.452 55.830 56.287 -0.008 0.000 0.819 246 K CB 2.254 34.759 32.500 0.008 0.000 1.109 246 K HN 0.466 nan 8.250 nan 0.000 0.429 247 I N 1.361 121.926 120.570 -0.007 0.000 2.378 247 I HA 0.396 4.522 4.170 -0.073 0.000 0.291 247 I C 0.948 177.088 176.117 0.038 0.000 0.992 247 I CA -0.100 61.175 61.300 -0.042 0.000 1.154 247 I CB 1.829 39.826 38.000 -0.005 0.000 1.315 247 I HN 0.935 nan 8.210 nan 0.000 0.448 248 G N 3.522 112.231 108.800 -0.151 0.000 2.229 248 G HA2 -0.073 3.843 3.960 -0.073 0.000 0.189 248 G HA3 -0.073 3.843 3.960 -0.073 0.000 0.189 248 G C 0.946 175.882 174.900 0.059 0.000 1.000 248 G CA -0.206 44.853 45.100 -0.069 0.000 0.663 248 G HN 1.414 nan 8.290 nan 0.000 0.493 249 G N -0.201 108.607 108.800 0.013 0.000 2.168 249 G HA2 -0.357 3.559 3.960 -0.073 0.000 0.263 249 G HA3 -0.357 3.559 3.960 -0.073 0.000 0.263 249 G C 1.038 175.963 174.900 0.042 0.000 0.977 249 G CA 1.425 46.537 45.100 0.020 0.000 0.659 249 G HN 0.950 nan 8.290 nan 0.000 0.533 250 R N -0.133 120.405 120.500 0.063 0.000 2.115 250 R HA -0.017 4.279 4.340 -0.073 0.000 0.226 250 R C 1.591 177.906 176.300 0.026 0.000 1.100 250 R CA 1.529 57.663 56.100 0.056 0.000 0.980 250 R CB -0.101 30.239 30.300 0.066 0.000 0.875 250 R HN 0.351 nan 8.270 nan 0.000 0.445 251 D N -0.118 120.292 120.400 0.017 0.000 2.347 251 D HA -0.069 4.527 4.640 -0.073 0.000 0.215 251 D C 1.277 177.571 176.300 -0.010 0.000 0.976 251 D CA 0.626 54.627 54.000 0.002 0.000 0.884 251 D CB 0.236 41.038 40.800 0.002 0.000 0.915 251 D HN 0.088 nan 8.370 nan 0.000 0.526 252 Q N -0.584 119.210 119.800 -0.010 0.000 2.360 252 Q HA 0.193 4.489 4.340 -0.073 0.000 0.202 252 Q C 1.338 177.326 176.000 -0.020 0.000 0.915 252 Q CA 0.460 56.247 55.803 -0.026 0.000 0.943 252 Q CB 0.638 29.357 28.738 -0.032 0.000 1.064 252 Q HN 0.299 nan 8.270 nan 0.000 0.511 253 G N 1.737 110.534 108.800 -0.005 0.000 2.162 253 G HA2 -0.298 3.618 3.960 -0.073 0.000 0.260 253 G HA3 -0.298 3.618 3.960 -0.073 0.000 0.260 253 G C 0.328 175.231 174.900 0.005 0.000 0.976 253 G CA 0.133 45.233 45.100 -0.001 0.000 0.655 253 G HN 0.279 nan 8.290 nan 0.000 0.533 254 R N 0.609 121.115 120.500 0.010 0.000 2.748 254 R HA 0.237 4.533 4.340 -0.073 0.000 0.283 254 R C -2.766 173.562 176.300 0.046 0.000 1.507 254 R CA -1.495 54.615 56.100 0.017 0.000 1.666 254 R CB 1.644 31.943 30.300 -0.001 0.000 1.237 254 R HN 0.230 nan 8.270 nan 0.000 0.633 255 P HA -0.087 nan 4.420 nan 0.000 0.267 255 P C -0.324 177.048 177.300 0.121 0.000 1.205 255 P CA 0.029 63.191 63.100 0.104 0.000 0.765 255 P CB 0.361 32.122 31.700 0.101 0.000 0.828 256 F N 3.405 123.342 119.950 -0.022 0.000 2.429 256 F HA 0.230 4.716 4.527 -0.069 0.000 0.348 256 F C 0.443 176.271 175.800 0.046 0.000 1.109 256 F CA 0.260 58.216 58.000 -0.073 0.000 1.232 256 F CB 0.831 39.659 39.000 -0.287 0.000 1.157 256 F HN 0.293 nan 8.300 nan 0.000 0.564 257 Q N 4.644 123.968 119.800 -0.794 0.000 2.274 257 Q HA 0.591 4.887 4.340 -0.073 0.000 0.268 257 Q C -0.596 174.927 176.000 -0.796 0.000 1.015 257 Q CA -0.250 55.254 55.803 -0.498 0.000 0.775 257 Q CB 1.671 30.311 28.738 -0.164 0.000 1.256 257 Q HN 1.110 nan 8.270 nan 0.000 0.442 258 G N 2.369 110.930 108.800 -0.398 0.000 2.332 258 G HA2 -0.034 3.882 3.960 -0.073 0.000 0.265 258 G HA3 -0.034 3.882 3.960 -0.073 0.000 0.265 258 G C -1.669 173.423 174.900 0.320 0.000 1.329 258 G CA -0.869 44.159 45.100 -0.119 0.000 0.949 258 G HN 0.512 nan 8.290 nan 0.000 0.476 259 Q N -0.703 119.373 119.800 0.460 0.000 2.274 259 Q HA 0.667 4.963 4.340 -0.073 0.000 0.260 259 Q C -0.848 175.501 176.000 0.581 0.000 0.974 259 Q CA -0.871 55.231 55.803 0.499 0.000 0.876 259 Q CB 2.852 31.789 28.738 0.332 0.000 1.297 259 Q HN 0.445 nan 8.270 nan 0.000 0.446 260 V N 1.245 121.457 119.914 0.497 0.000 2.540 260 V HA 0.480 4.556 4.120 -0.073 0.000 0.302 260 V C -0.596 175.700 176.094 0.336 0.000 1.035 260 V CA -0.609 61.890 62.300 0.332 0.000 0.873 260 V CB 2.020 33.930 31.823 0.145 0.000 0.992 260 V HN 0.729 nan 8.190 nan 0.000 0.428 261 S N 2.069 117.949 115.700 0.300 0.000 2.532 261 S HA 0.671 5.097 4.470 -0.073 0.000 0.299 261 S C 0.632 175.372 174.600 0.233 0.000 1.105 261 S CA 0.075 58.431 58.200 0.261 0.000 1.018 261 S CB 1.604 64.979 63.200 0.292 0.000 1.021 261 S HN 1.666 nan 8.310 nan 0.000 0.483 262 G N 2.277 111.194 108.800 0.196 0.000 2.356 262 G HA2 -0.248 3.668 3.960 -0.073 0.000 0.296 262 G HA3 -0.248 3.668 3.960 -0.073 0.000 0.296 262 G C -0.036 174.983 174.900 0.197 0.000 1.022 262 G CA 0.129 45.336 45.100 0.179 0.000 0.961 262 G HN 0.694 nan 8.290 nan 0.000 0.510 263 L N -0.019 121.317 121.223 0.188 0.000 2.540 263 L HA 0.513 4.809 4.340 -0.073 0.000 0.276 263 L C 0.244 177.246 176.870 0.220 0.000 1.212 263 L CA -0.397 54.550 54.840 0.179 0.000 0.893 263 L CB 0.399 42.527 42.059 0.116 0.000 1.138 263 L HN 0.339 nan 8.230 nan 0.000 0.491 264 Y N 5.553 125.914 120.300 0.102 0.000 2.346 264 Y HA 0.387 4.887 4.550 -0.085 0.000 0.332 264 Y C -1.790 174.206 175.900 0.160 0.000 0.985 264 Y CA -0.900 57.257 58.100 0.095 0.000 1.112 264 Y CB 1.175 39.679 38.460 0.073 0.000 1.170 264 Y HN 0.539 nan 8.280 nan 0.000 0.447 265 Y N 7.113 127.146 120.300 -0.444 0.000 2.322 265 Y HA 0.345 4.883 4.550 -0.020 0.000 0.324 265 Y C -0.459 175.205 175.900 -0.393 0.000 1.027 265 Y CA -1.230 56.701 58.100 -0.282 0.000 1.179 265 Y CB 0.652 39.057 38.460 -0.092 0.000 1.136 265 Y HN 0.843 nan 8.280 nan 0.000 0.449 266 N N 4.535 122.765 118.700 -0.782 0.000 2.688 266 N HA -0.213 4.483 4.740 -0.073 0.000 0.258 266 N C 0.998 176.250 175.510 -0.430 0.000 1.016 266 N CA 1.848 54.571 53.050 -0.546 0.000 0.747 266 N CB -1.088 37.068 38.487 -0.552 0.000 0.895 266 N HN 1.383 nan 8.380 nan 0.000 0.543 267 G N -1.843 106.541 108.800 -0.693 0.000 2.268 267 G HA2 -0.321 3.595 3.960 -0.073 0.000 0.240 267 G HA3 -0.321 3.595 3.960 -0.073 0.000 0.240 267 G C 0.049 174.723 174.900 -0.376 0.000 1.010 267 G CA 0.303 45.172 45.100 -0.385 0.000 0.618 267 G HN 0.412 nan 8.290 nan 0.000 0.516 268 L N 1.299 122.258 121.223 -0.439 0.000 2.281 268 L HA 0.398 4.694 4.340 -0.073 0.000 0.285 268 L C 0.445 177.176 176.870 -0.232 0.000 1.074 268 L CA -0.454 54.201 54.840 -0.309 0.000 0.817 268 L CB 1.168 42.960 42.059 -0.445 0.000 1.168 268 L HN 0.075 nan 8.230 nan 0.000 0.434 269 K N 3.306 123.658 120.400 -0.080 0.000 2.187 269 K HA 0.128 4.404 4.320 -0.073 0.000 0.242 269 K C 1.068 177.680 176.600 0.019 0.000 1.179 269 K CA -0.321 55.984 56.287 0.030 0.000 1.097 269 K CB 0.670 33.228 32.500 0.098 0.000 1.634 269 K HN 0.451 nan 8.250 nan 0.000 0.335 270 V N 1.592 121.494 119.914 -0.021 0.000 2.370 270 V HA -0.320 3.756 4.120 -0.073 0.000 0.252 270 V C 1.956 178.102 176.094 0.086 0.000 1.068 270 V CA 1.755 64.049 62.300 -0.009 0.000 1.061 270 V CB -0.668 31.119 31.823 -0.060 0.000 0.656 270 V HN 0.650 nan 8.190 nan 0.000 0.455 271 L N 0.091 121.400 121.223 0.143 0.000 2.109 271 L HA -0.042 4.254 4.340 -0.073 0.000 0.207 271 L C 2.782 179.801 176.870 0.248 0.000 1.086 271 L CA 1.310 56.312 54.840 0.270 0.000 0.760 271 L CB -0.929 41.340 42.059 0.349 0.000 0.910 271 L HN 0.327 nan 8.230 nan 0.000 0.437 272 A N 0.541 123.453 122.820 0.153 0.000 1.940 272 A HA -0.157 4.119 4.320 -0.073 0.000 0.219 272 A C 2.285 179.930 177.584 0.103 0.000 1.176 272 A CA 1.510 53.613 52.037 0.109 0.000 0.631 272 A CB -0.664 18.386 19.000 0.082 0.000 0.814 272 A HN 0.367 nan 8.150 nan 0.000 0.446 273 L N -1.097 120.187 121.223 0.100 0.000 2.109 273 L HA -0.114 4.182 4.340 -0.073 0.000 0.207 273 L C 3.070 179.998 176.870 0.096 0.000 1.086 273 L CA 0.833 55.728 54.840 0.092 0.000 0.760 273 L CB -0.497 41.624 42.059 0.103 0.000 0.910 273 L HN 0.430 nan 8.230 nan 0.000 0.437 274 A N 0.203 123.095 122.820 0.122 0.000 1.902 274 A HA -0.158 4.118 4.320 -0.073 0.000 0.217 274 A C 2.515 180.205 177.584 0.178 0.000 1.181 274 A CA 1.693 53.800 52.037 0.116 0.000 0.623 274 A CB -0.655 18.383 19.000 0.063 0.000 0.818 274 A HN 0.381 nan 8.150 nan 0.000 0.443 275 A N 0.516 123.476 122.820 0.233 0.000 1.969 275 A HA -0.135 4.141 4.320 -0.073 0.000 0.218 275 A C 1.891 179.524 177.584 0.082 0.000 1.169 275 A CA 1.576 53.707 52.037 0.157 0.000 0.635 275 A CB -0.491 18.552 19.000 0.072 0.000 0.810 275 A HN 0.782 nan 8.150 nan 0.000 0.445 276 E N -1.012 119.231 120.200 0.071 0.000 2.479 276 E HA 0.184 4.490 4.350 -0.073 0.000 0.193 276 E C 0.019 176.641 176.600 0.037 0.000 1.049 276 E CA 0.639 57.066 56.400 0.045 0.000 0.870 276 E CB -0.227 29.497 29.700 0.040 0.000 0.944 276 E HN 0.139 nan 8.360 nan 0.000 0.492 277 S N 1.592 117.318 115.700 0.042 0.000 3.783 277 S HA -0.154 4.272 4.470 -0.073 0.000 0.360 277 S C -0.181 174.424 174.600 0.008 0.000 1.006 277 S CA 0.927 59.140 58.200 0.022 0.000 1.115 277 S CB -1.636 61.573 63.200 0.015 0.000 0.893 277 S HN 0.717 nan 8.310 nan 0.000 0.475 278 D N 1.690 122.098 120.400 0.014 0.000 2.525 278 D HA 0.005 4.601 4.640 -0.073 0.000 0.235 278 D C -0.607 175.669 176.300 -0.040 0.000 1.137 278 D CA -0.851 53.149 54.000 -0.001 0.000 0.868 278 D CB 0.887 41.702 40.800 0.024 0.000 1.180 278 D HN 0.175 nan 8.370 nan 0.000 0.465 279 P HA -0.100 nan 4.420 nan 0.000 0.225 279 P C 0.445 177.664 177.300 -0.135 0.000 1.148 279 P CA 0.708 63.764 63.100 -0.074 0.000 0.779 279 P CB 0.361 32.028 31.700 -0.056 0.000 0.780 280 N N -0.463 118.112 118.700 -0.210 0.000 2.353 280 N HA 0.049 4.745 4.740 -0.073 0.000 0.185 280 N C 0.236 175.470 175.510 -0.460 0.000 1.098 280 N CA 0.278 53.079 53.050 -0.413 0.000 0.872 280 N CB 0.470 38.545 38.487 -0.686 0.000 0.970 280 N HN 0.095 nan 8.380 nan 0.000 0.467 281 V N 2.140 121.910 119.914 -0.240 0.000 2.427 281 V HA 0.401 4.477 4.120 -0.073 0.000 0.286 281 V C 0.285 176.316 176.094 -0.105 0.000 1.034 281 V CA -0.852 61.363 62.300 -0.141 0.000 0.893 281 V CB 1.980 33.784 31.823 -0.032 0.000 0.982 281 V HN -0.011 nan 8.190 nan 0.000 0.452 282 R N 2.389 122.830 120.500 -0.098 0.000 2.589 282 R HA 0.688 4.984 4.340 -0.073 0.000 0.293 282 R C -0.322 175.926 176.300 -0.087 0.000 0.963 282 R CA -0.478 55.574 56.100 -0.081 0.000 0.905 282 R CB 2.112 32.367 30.300 -0.075 0.000 1.144 282 R HN 0.868 nan 8.270 nan 0.000 0.459 283 T N -0.959 113.539 114.554 -0.093 0.000 2.824 283 T HA 0.629 4.935 4.350 -0.073 0.000 0.282 283 T C -0.356 174.274 174.700 -0.118 0.000 0.993 283 T CA -0.877 61.142 62.100 -0.135 0.000 0.967 283 T CB 2.043 70.815 68.868 -0.159 0.000 0.960 283 T HN 0.525 nan 8.240 nan 0.000 0.441 284 E N 0.946 121.065 120.200 -0.134 0.000 2.416 284 E HA 0.698 5.003 4.350 -0.073 0.000 0.273 284 E C 0.394 176.894 176.600 -0.167 0.000 0.935 284 E CA -0.912 55.413 56.400 -0.125 0.000 0.784 284 E CB 1.982 31.625 29.700 -0.096 0.000 1.301 284 E HN 1.192 nan 8.360 nan 0.000 0.454 285 G N 0.637 109.315 108.800 -0.204 0.000 2.542 285 G HA2 -0.248 3.668 3.960 -0.073 0.000 0.235 285 G HA3 -0.248 3.668 3.960 -0.073 0.000 0.235 285 G C -0.968 173.743 174.900 -0.314 0.000 1.286 285 G CA -0.431 44.458 45.100 -0.351 0.000 0.904 285 G HN 0.693 nan 8.290 nan 0.000 0.577 286 H N -0.418 118.624 119.070 -0.048 0.000 2.818 286 H HA 0.615 5.127 4.556 -0.073 0.000 0.269 286 H C 0.039 175.315 175.328 -0.086 0.000 1.277 286 H CA -0.377 55.648 56.048 -0.039 0.000 1.290 286 H CB 0.965 30.727 29.762 -0.000 0.000 1.479 286 H HN 0.519 nan 8.280 nan 0.000 0.507 287 L N 3.628 124.839 121.223 -0.020 0.000 2.431 287 L HA 0.514 4.810 4.340 -0.073 0.000 0.266 287 L C -1.045 175.847 176.870 0.037 0.000 0.978 287 L CA -0.676 54.085 54.840 -0.132 0.000 0.822 287 L CB 1.516 43.406 42.059 -0.282 0.000 1.310 287 L HN 0.671 nan 8.230 nan 0.000 0.409 288 R N 3.804 124.380 120.500 0.125 0.000 2.584 288 R HA 0.628 4.924 4.340 -0.073 0.000 0.276 288 R C -1.822 174.536 176.300 0.097 0.000 1.046 288 R CA -0.992 55.187 56.100 0.132 0.000 0.906 288 R CB 1.509 31.849 30.300 0.066 0.000 1.215 288 R HN 0.506 nan 8.270 nan 0.000 0.449 289 L N 3.155 124.334 121.223 -0.073 0.000 2.367 289 L HA 0.298 4.594 4.340 -0.073 0.000 0.275 289 L C -0.576 176.167 176.870 -0.213 0.000 1.129 289 L CA 0.020 54.602 54.840 -0.429 0.000 0.839 289 L CB 1.421 43.255 42.059 -0.376 0.000 1.133 289 L HN 0.588 nan 8.230 nan 0.000 0.453 290 V N 0.000 119.784 119.914 -0.217 0.000 2.409 290 V HA 0.000 4.076 4.120 -0.073 0.000 0.244 290 V CA 0.000 62.232 62.300 -0.114 0.000 1.235 290 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 290 V HN 0.000 nan 8.190 nan 0.000 0.556