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 3gke_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLGHA QYVHRANAQT DAFDRLEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFXXXXX XPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.322 177.584 -0.437 0.000 1.274 2 A CA 0.000 51.805 52.037 -0.387 0.000 0.836 2 A CB 0.000 18.829 19.000 -0.284 0.000 0.831 3 T N -0.302 113.965 114.554 -0.479 0.000 2.772 3 T HA 0.745 5.094 4.350 -0.001 0.000 0.288 3 T C -0.874 173.597 174.700 -0.381 0.000 0.994 3 T CA -0.273 61.639 62.100 -0.313 0.000 0.951 3 T CB 0.383 69.177 68.868 -0.124 0.000 0.933 3 T HN 0.360 nan 8.240 nan 0.000 0.447 4 F N 1.236 121.205 119.950 0.030 0.000 2.618 4 F HA 0.623 5.149 4.527 -0.002 0.000 0.332 4 F C -0.112 175.716 175.800 0.047 0.000 1.061 4 F CA -1.785 56.228 58.000 0.022 0.000 0.974 4 F CB 1.809 40.751 39.000 -0.097 0.000 1.310 4 F HN 0.308 nan 8.300 nan 0.000 0.491 5 V N 2.943 123.047 119.914 0.317 0.000 2.304 5 V HA 0.280 4.399 4.120 -0.001 0.000 0.262 5 V C 0.944 177.122 176.094 0.141 0.000 1.061 5 V CA -0.278 62.149 62.300 0.212 0.000 0.872 5 V CB 0.375 32.342 31.823 0.240 0.000 1.077 5 V HN 0.684 nan 8.190 nan 0.000 0.480 6 R N 2.087 122.609 120.500 0.037 0.000 2.153 6 R HA 0.061 4.400 4.340 -0.001 0.000 0.218 6 R C 0.301 176.389 176.300 -0.353 0.000 1.072 6 R CA 0.422 56.467 56.100 -0.092 0.000 0.990 6 R CB 0.123 30.393 30.300 -0.050 0.000 0.889 6 R HN 0.535 nan 8.270 nan 0.000 0.452 7 N N 1.259 119.760 118.700 -0.330 0.000 3.124 7 N HA 0.241 4.980 4.740 -0.001 0.000 0.284 7 N C -1.040 173.903 175.510 -0.946 0.000 1.209 7 N CA 0.170 52.834 53.050 -0.642 0.000 1.149 7 N CB 1.190 39.653 38.487 -0.040 0.000 1.434 7 N HN 0.195 nan 8.380 nan 0.000 0.529 8 A N 0.283 122.193 122.820 -1.518 0.000 2.608 8 A HA 0.528 4.847 4.320 -0.001 0.000 0.292 8 A C -1.709 175.400 177.584 -0.791 0.000 1.066 8 A CA -0.890 50.606 52.037 -0.902 0.000 0.676 8 A CB 0.716 19.451 19.000 -0.441 0.000 1.277 8 A HN 0.332 nan 8.150 nan 0.000 0.413 9 W N 0.222 121.421 121.300 -0.168 0.000 2.315 9 W HA 0.627 5.286 4.660 -0.002 0.000 0.316 9 W C -0.678 175.810 176.519 -0.051 0.000 1.211 9 W CA 0.603 58.017 57.345 0.115 0.000 1.201 9 W CB 0.810 30.339 29.460 0.116 0.000 1.184 9 W HN 0.584 nan 8.180 nan 0.000 0.544 10 Y N 0.979 121.615 120.300 0.561 0.000 2.499 10 Y HA 0.456 5.005 4.550 -0.001 0.000 0.347 10 Y C -0.016 175.932 175.900 0.080 0.000 0.987 10 Y CA -1.452 56.835 58.100 0.312 0.000 1.044 10 Y CB 1.184 39.684 38.460 0.068 0.000 1.245 10 Y HN -0.072 nan 8.280 nan 0.000 0.461 11 V N 2.869 122.624 119.914 -0.265 0.000 2.508 11 V HA 0.213 4.332 4.120 -0.001 0.000 0.281 11 V C 0.594 176.405 176.094 -0.471 0.000 1.041 11 V CA 0.606 62.447 62.300 -0.765 0.000 1.016 11 V CB 0.699 31.756 31.823 -1.276 0.000 0.984 11 V HN 1.054 nan 8.190 nan 0.000 0.478 12 A N 4.122 126.689 122.820 -0.422 0.000 2.140 12 A HA 0.804 5.123 4.320 -0.001 0.000 0.209 12 A C 0.838 178.247 177.584 -0.291 0.000 1.181 12 A CA 0.731 52.621 52.037 -0.245 0.000 0.824 12 A CB 0.295 19.202 19.000 -0.155 0.000 0.879 12 A HN 1.252 nan 8.150 nan 0.000 0.480 13 A N -1.038 121.468 122.820 -0.523 0.000 2.597 13 A HA 0.590 4.909 4.320 -0.001 0.000 0.292 13 A C -1.223 176.091 177.584 -0.450 0.000 1.057 13 A CA -0.598 51.235 52.037 -0.341 0.000 0.674 13 A CB 0.175 19.052 19.000 -0.206 0.000 1.278 13 A HN 0.229 nan 8.150 nan 0.000 0.416 14 L N 1.431 122.519 121.223 -0.226 0.000 2.375 14 L HA 0.349 4.688 4.340 -0.001 0.000 0.271 14 L C -1.373 175.405 176.870 -0.153 0.000 1.107 14 L CA -1.937 52.783 54.840 -0.201 0.000 0.806 14 L CB 1.120 43.123 42.059 -0.094 0.000 1.146 14 L HN 0.527 nan 8.230 nan 0.000 0.447 15 P HA -0.206 nan 4.420 nan 0.000 0.216 15 P C 1.085 178.341 177.300 -0.073 0.000 1.150 15 P CA 1.161 64.201 63.100 -0.100 0.000 0.837 15 P CB 0.002 31.653 31.700 -0.082 0.000 0.786 16 E N 0.731 120.891 120.200 -0.067 0.000 2.338 16 E HA -0.194 4.155 4.350 -0.001 0.000 0.197 16 E C 1.333 177.904 176.600 -0.049 0.000 1.007 16 E CA 1.068 57.439 56.400 -0.049 0.000 0.849 16 E CB -0.837 28.838 29.700 -0.043 0.000 0.774 16 E HN 0.394 nan 8.360 nan 0.000 0.506 17 E N 0.534 120.695 120.200 -0.065 0.000 2.358 17 E HA 0.113 4.462 4.350 -0.001 0.000 0.195 17 E C 0.514 177.078 176.600 -0.058 0.000 1.010 17 E CA 0.131 56.489 56.400 -0.071 0.000 0.856 17 E CB 0.210 29.847 29.700 -0.105 0.000 0.795 17 E HN 0.260 nan 8.360 nan 0.000 0.504 18 L N 0.597 121.790 121.223 -0.050 0.000 2.334 18 L HA 0.348 4.687 4.340 -0.001 0.000 0.275 18 L C 0.333 177.200 176.870 -0.005 0.000 1.036 18 L CA -0.547 54.277 54.840 -0.026 0.000 0.807 18 L CB 1.584 43.621 42.059 -0.036 0.000 1.231 18 L HN 0.014 nan 8.230 nan 0.000 0.438 19 S N -0.266 115.449 115.700 0.025 0.000 2.755 19 S HA 0.241 4.710 4.470 -0.001 0.000 0.286 19 S C 0.165 174.809 174.600 0.074 0.000 1.207 19 S CA -0.857 57.363 58.200 0.032 0.000 0.892 19 S CB 1.256 64.465 63.200 0.015 0.000 1.240 19 S HN 0.604 nan 8.310 nan 0.000 0.525 20 E N 0.414 120.649 120.200 0.058 0.000 2.418 20 E HA 0.032 4.382 4.350 -0.001 0.000 0.197 20 E C 0.189 176.810 176.600 0.035 0.000 1.026 20 E CA 0.388 56.828 56.400 0.068 0.000 0.862 20 E CB 0.027 29.748 29.700 0.035 0.000 0.799 20 E HN 0.338 nan 8.360 nan 0.000 0.518 21 K N 2.422 122.838 120.400 0.026 0.000 2.267 21 K HA 0.173 4.492 4.320 -0.001 0.000 0.282 21 K C -2.595 174.021 176.600 0.027 0.000 1.078 21 K CA -2.267 54.025 56.287 0.008 0.000 0.903 21 K CB 0.825 33.325 32.500 -0.000 0.000 1.111 21 K HN -0.247 nan 8.250 nan 0.000 0.475 22 P HA -0.074 nan 4.420 nan 0.000 0.268 22 P C -1.062 176.253 177.300 0.026 0.000 1.208 22 P CA -0.388 62.748 63.100 0.059 0.000 0.777 22 P CB 0.442 32.151 31.700 0.017 0.000 0.875 23 L N 2.324 123.563 121.223 0.027 0.000 2.313 23 L HA 0.659 4.998 4.340 -0.001 0.000 0.283 23 L C 0.100 176.955 176.870 -0.025 0.000 1.013 23 L CA -0.237 54.589 54.840 -0.023 0.000 0.816 23 L CB 0.937 42.961 42.059 -0.059 0.000 1.236 23 L HN 0.434 nan 8.230 nan 0.000 0.419 24 G N 4.711 113.489 108.800 -0.037 0.000 2.320 24 G HA2 0.585 4.545 3.960 -0.001 0.000 0.300 24 G HA3 0.585 4.545 3.960 -0.001 0.000 0.300 24 G C -0.869 173.993 174.900 -0.064 0.000 1.126 24 G CA -0.502 44.575 45.100 -0.038 0.000 0.896 24 G HN 0.759 nan 8.290 nan 0.000 0.436 25 R N 1.354 121.808 120.500 -0.076 0.000 2.584 25 R HA 0.465 4.804 4.340 -0.001 0.000 0.276 25 R C -1.011 175.254 176.300 -0.057 0.000 1.046 25 R CA -0.544 55.505 56.100 -0.085 0.000 0.906 25 R CB 1.763 31.942 30.300 -0.202 0.000 1.215 25 R HN 0.463 nan 8.270 nan 0.000 0.449 26 T N 5.413 119.991 114.554 0.040 0.000 2.767 26 T HA 0.437 4.786 4.350 -0.001 0.000 0.288 26 T C -0.140 174.595 174.700 0.057 0.000 0.963 26 T CA -0.453 61.656 62.100 0.015 0.000 1.019 26 T CB 0.388 69.271 68.868 0.025 0.000 0.923 26 T HN 0.496 nan 8.240 nan 0.000 0.468 27 I N 1.105 121.601 120.570 -0.123 0.000 2.498 27 I HA 0.528 4.697 4.170 -0.001 0.000 0.290 27 I C -0.569 175.280 176.117 -0.447 0.000 1.032 27 I CA -1.407 59.755 61.300 -0.231 0.000 1.073 27 I CB 1.297 39.159 38.000 -0.229 0.000 1.251 27 I HN 0.447 nan 8.210 nan 0.000 0.426 28 L N 5.785 126.562 121.223 -0.743 0.000 3.739 28 L HA -0.251 4.088 4.340 -0.001 0.000 0.442 28 L C 0.323 176.846 176.870 -0.578 0.000 1.241 28 L CA 1.169 55.263 54.840 -1.244 0.000 0.819 28 L CB -2.096 39.298 42.059 -1.109 0.000 1.679 28 L HN 0.937 nan 8.230 nan 0.000 0.889 29 D N -2.123 118.103 120.400 -0.290 0.000 3.059 29 D HA -0.167 4.473 4.640 -0.001 0.000 0.220 29 D C 0.378 176.643 176.300 -0.058 0.000 1.169 29 D CA 1.656 55.630 54.000 -0.044 0.000 0.902 29 D CB -0.818 40.064 40.800 0.136 0.000 1.116 29 D HN 0.614 nan 8.370 nan 0.000 0.417 30 T N 1.657 116.133 114.554 -0.129 0.000 2.809 30 T HA 0.418 4.767 4.350 -0.001 0.000 0.296 30 T C -2.431 172.185 174.700 -0.139 0.000 1.015 30 T CA -1.190 60.843 62.100 -0.112 0.000 0.954 30 T CB 2.631 71.409 68.868 -0.151 0.000 0.950 30 T HN -0.086 nan 8.240 nan 0.000 0.450 31 P HA 0.354 nan 4.420 nan 0.000 0.282 31 P C -0.851 176.392 177.300 -0.095 0.000 1.262 31 P CA -0.413 62.643 63.100 -0.073 0.000 0.773 31 P CB 0.844 32.524 31.700 -0.034 0.000 0.879 32 L N 2.552 123.701 121.223 -0.123 0.000 2.342 32 L HA 0.742 5.081 4.340 -0.001 0.000 0.271 32 L C 0.406 177.251 176.870 -0.042 0.000 1.008 32 L CA -1.167 53.597 54.840 -0.127 0.000 0.818 32 L CB 2.071 43.989 42.059 -0.234 0.000 1.296 32 L HN 0.302 nan 8.230 nan 0.000 0.427 33 A N 3.977 126.811 122.820 0.023 0.000 2.267 33 A HA 0.735 5.054 4.320 -0.001 0.000 0.315 33 A C -0.752 176.924 177.584 0.154 0.000 1.297 33 A CA -0.385 51.704 52.037 0.087 0.000 0.865 33 A CB 0.312 19.382 19.000 0.117 0.000 1.165 33 A HN 0.621 nan 8.150 nan 0.000 0.513 34 L N 3.701 124.990 121.223 0.109 0.000 2.296 34 L HA 0.732 5.071 4.340 -0.001 0.000 0.286 34 L C -0.500 176.476 176.870 0.176 0.000 1.023 34 L CA -0.721 54.159 54.840 0.067 0.000 0.812 34 L CB 0.956 42.997 42.059 -0.029 0.000 1.223 34 L HN 0.832 nan 8.230 nan 0.000 0.421 35 Y N 0.686 120.988 120.300 0.003 0.000 2.656 35 Y HA 0.633 5.182 4.550 -0.002 0.000 0.334 35 Y C -1.099 174.807 175.900 0.011 0.000 1.179 35 Y CA -1.411 56.692 58.100 0.005 0.000 1.050 35 Y CB 1.413 39.886 38.460 0.021 0.000 1.308 35 Y HN 0.405 nan 8.280 nan 0.000 0.456 36 R N 2.297 122.870 120.500 0.123 0.000 2.338 36 R HA 0.379 4.718 4.340 -0.001 0.000 0.317 36 R C -0.898 175.486 176.300 0.140 0.000 0.968 36 R CA -0.487 55.636 56.100 0.040 0.000 0.849 36 R CB 1.272 31.587 30.300 0.024 0.000 1.128 36 R HN 0.942 nan 8.270 nan 0.000 0.448 37 Q N 3.911 123.761 119.800 0.083 0.000 2.382 37 Q HA 0.121 4.460 4.340 -0.001 0.000 0.229 37 Q C -1.644 174.391 176.000 0.059 0.000 1.006 37 Q CA -1.684 54.192 55.803 0.122 0.000 0.916 37 Q CB 0.775 29.567 28.738 0.089 0.000 1.235 37 Q HN 0.443 nan 8.270 nan 0.000 0.512 38 P HA -0.181 nan 4.420 nan 0.000 0.218 38 P C 0.181 177.485 177.300 0.006 0.000 1.148 38 P CA 1.329 64.435 63.100 0.011 0.000 0.822 38 P CB 0.075 31.768 31.700 -0.012 0.000 0.784 39 D N -1.757 118.647 120.400 0.008 0.000 2.363 39 D HA 0.053 4.692 4.640 -0.001 0.000 0.226 39 D C 1.428 177.730 176.300 0.003 0.000 1.020 39 D CA 0.700 54.703 54.000 0.005 0.000 0.892 39 D CB -0.964 39.841 40.800 0.007 0.000 0.900 39 D HN 0.244 nan 8.370 nan 0.000 0.531 40 G N -0.770 108.033 108.800 0.004 0.000 2.195 40 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.246 40 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.246 40 G C 0.133 175.026 174.900 -0.011 0.000 0.984 40 G CA 0.134 45.232 45.100 -0.002 0.000 0.633 40 G HN 0.385 nan 8.290 nan 0.000 0.525 41 V N 1.712 121.619 119.914 -0.012 0.000 2.461 41 V HA 0.486 4.605 4.120 -0.001 0.000 0.275 41 V C 1.113 177.169 176.094 -0.062 0.000 1.047 41 V CA -0.590 61.695 62.300 -0.025 0.000 0.955 41 V CB 1.667 33.482 31.823 -0.012 0.000 0.988 41 V HN 0.247 nan 8.190 nan 0.000 0.471 42 V N 4.696 124.565 119.914 -0.075 0.000 2.614 42 V HA 0.590 4.709 4.120 -0.001 0.000 0.291 42 V C 0.613 176.593 176.094 -0.189 0.000 1.049 42 V CA -0.008 62.209 62.300 -0.138 0.000 1.038 42 V CB 1.267 33.036 31.823 -0.091 0.000 0.980 42 V HN 1.031 nan 8.190 nan 0.000 0.481 43 A N 4.090 126.663 122.820 -0.411 0.000 2.355 43 A HA 0.928 5.248 4.320 -0.001 0.000 0.324 43 A C -0.206 177.197 177.584 -0.301 0.000 1.117 43 A CA -0.381 51.415 52.037 -0.401 0.000 0.785 43 A CB 1.655 20.249 19.000 -0.676 0.000 1.254 43 A HN 1.344 nan 8.150 nan 0.000 0.453 44 A N 2.319 125.109 122.820 -0.049 0.000 2.410 44 A HA 0.650 4.969 4.320 -0.001 0.000 0.289 44 A C -0.850 176.871 177.584 0.227 0.000 1.200 44 A CA -0.266 51.811 52.037 0.066 0.000 0.751 44 A CB 0.247 19.294 19.000 0.078 0.000 1.161 44 A HN 0.752 nan 8.150 nan 0.000 0.459 45 L N 2.010 123.364 121.223 0.218 0.000 2.330 45 L HA 0.503 4.842 4.340 -0.001 0.000 0.271 45 L C -0.136 176.882 176.870 0.246 0.000 1.013 45 L CA -1.251 53.740 54.840 0.251 0.000 0.816 45 L CB 1.656 43.816 42.059 0.169 0.000 1.287 45 L HN 0.666 nan 8.230 nan 0.000 0.435 46 L N 1.715 123.138 121.223 0.334 0.000 2.559 46 L HA -0.036 4.303 4.340 -0.001 0.000 0.274 46 L C 0.469 177.387 176.870 0.080 0.000 1.205 46 L CA 0.574 55.566 54.840 0.253 0.000 0.907 46 L CB 0.030 42.230 42.059 0.235 0.000 1.153 46 L HN 0.511 nan 8.230 nan 0.000 0.490 47 D N 5.728 126.155 120.400 0.045 0.000 3.038 47 D HA 0.216 4.855 4.640 -0.001 0.000 0.243 47 D C -0.632 175.686 176.300 0.029 0.000 1.245 47 D CA 0.308 54.322 54.000 0.023 0.000 0.871 47 D CB -0.557 40.248 40.800 0.008 0.000 1.089 47 D HN 0.436 nan 8.370 nan 0.000 0.464 48 I N 0.933 121.524 120.570 0.035 0.000 2.540 48 I HA 0.096 4.266 4.170 -0.001 0.000 0.280 48 I C -0.241 175.946 176.117 0.116 0.000 1.083 48 I CA -0.963 60.387 61.300 0.083 0.000 1.080 48 I CB 1.547 39.565 38.000 0.030 0.000 1.205 48 I HN 0.008 nan 8.210 nan 0.000 0.459 49 C N 8.199 127.601 119.300 0.169 0.000 2.596 49 C HA 0.114 4.573 4.460 -0.001 0.000 0.414 49 C C -0.781 174.393 174.990 0.306 0.000 1.396 49 C CA -0.654 58.479 59.018 0.192 0.000 1.698 49 C CB 0.312 28.229 27.740 0.295 0.000 2.572 49 C HN 0.589 nan 8.230 nan 0.000 0.604 50 P HA -0.102 nan 4.420 nan 0.000 0.225 50 P C 1.202 178.666 177.300 0.273 0.000 1.148 50 P CA 1.320 64.601 63.100 0.301 0.000 0.779 50 P CB -0.261 31.592 31.700 0.256 0.000 0.780 51 H N 0.393 119.547 119.070 0.141 0.000 2.265 51 H HA 0.102 4.657 4.556 -0.001 0.000 0.305 51 H C 0.856 176.058 175.328 -0.210 0.000 1.054 51 H CA 0.922 56.974 56.048 0.007 0.000 1.296 51 H CB 0.422 30.225 29.762 0.068 0.000 1.395 51 H HN -0.199 nan 8.280 nan 0.000 0.502 52 R N -0.555 119.690 120.500 -0.425 0.000 2.600 52 R HA 0.052 4.391 4.340 -0.001 0.000 0.392 52 R C -0.663 175.457 176.300 -0.300 0.000 1.032 52 R CA -0.260 55.454 56.100 -0.644 0.000 1.139 52 R CB 0.460 30.471 30.300 -0.482 0.000 1.400 52 R HN 0.387 nan 8.270 nan 0.000 0.566 53 F N -1.246 118.767 119.950 0.106 0.000 2.681 53 F HA -0.216 4.310 4.527 -0.002 0.000 0.299 53 F C 0.677 176.524 175.800 0.078 0.000 0.676 53 F CA -0.195 57.852 58.000 0.080 0.000 1.496 53 F CB -2.345 36.684 39.000 0.048 0.000 1.827 53 F HN 0.086 nan 8.300 nan 0.000 0.328 54 A N 1.432 124.409 122.820 0.262 0.000 2.507 54 A HA 0.462 4.781 4.320 -0.001 0.000 0.235 54 A C -1.703 175.949 177.584 0.114 0.000 1.070 54 A CA -0.560 51.567 52.037 0.151 0.000 0.768 54 A CB -0.251 18.856 19.000 0.178 0.000 1.011 54 A HN 0.049 nan 8.150 nan 0.000 0.502 55 P HA 0.137 nan 4.420 nan 0.000 0.274 55 P C 0.597 177.923 177.300 0.043 0.000 1.291 55 P CA 0.044 63.165 63.100 0.035 0.000 0.815 55 P CB 0.374 32.076 31.700 0.004 0.000 0.897 56 L N 2.669 123.922 121.223 0.050 0.000 2.187 56 L HA -0.200 4.139 4.340 -0.001 0.000 0.213 56 L C 2.411 179.295 176.870 0.024 0.000 1.100 56 L CA 1.963 56.833 54.840 0.050 0.000 0.765 56 L CB -0.949 41.119 42.059 0.015 0.000 0.904 56 L HN 0.365 nan 8.230 nan 0.000 0.437 57 S N -1.847 113.864 115.700 0.018 0.000 2.507 57 S HA -0.123 4.346 4.470 -0.001 0.000 0.235 57 S C 1.207 175.805 174.600 -0.004 0.000 0.988 57 S CA 0.818 59.024 58.200 0.009 0.000 0.944 57 S CB -0.235 62.970 63.200 0.008 0.000 0.762 57 S HN 0.356 nan 8.310 nan 0.000 0.526 58 D N 1.624 122.022 120.400 -0.002 0.000 2.328 58 D HA 0.309 4.948 4.640 -0.001 0.000 0.221 58 D C 0.971 177.268 176.300 -0.004 0.000 1.072 58 D CA 0.235 54.229 54.000 -0.009 0.000 0.850 58 D CB 0.216 41.006 40.800 -0.017 0.000 0.922 58 D HN 0.535 nan 8.370 nan 0.000 0.516 59 G N 0.380 109.180 108.800 0.000 0.000 2.568 59 G HA2 0.635 4.594 3.960 -0.001 0.000 0.293 59 G HA3 0.635 4.594 3.960 -0.001 0.000 0.293 59 G C 0.113 174.997 174.900 -0.025 0.000 1.347 59 G CA -0.575 44.527 45.100 0.004 0.000 1.039 59 G HN 0.171 nan 8.290 nan 0.000 0.523 60 I N -2.940 117.614 120.570 -0.025 0.000 3.206 60 I HA 0.623 4.792 4.170 -0.001 0.000 0.313 60 I C -0.701 175.376 176.117 -0.067 0.000 1.103 60 I CA -1.329 59.944 61.300 -0.045 0.000 0.985 60 I CB 2.031 40.017 38.000 -0.024 0.000 1.240 60 I HN 0.200 nan 8.210 nan 0.000 0.464 61 L N 2.937 124.114 121.223 -0.077 0.000 2.326 61 L HA 0.509 4.848 4.340 -0.001 0.000 0.278 61 L C -0.617 176.231 176.870 -0.037 0.000 1.092 61 L CA -0.809 53.987 54.840 -0.072 0.000 0.810 61 L CB 1.489 43.507 42.059 -0.068 0.000 1.153 61 L HN 0.372 nan 8.230 nan 0.000 0.439 62 V N 3.036 122.938 119.914 -0.020 0.000 2.444 62 V HA 0.203 4.323 4.120 -0.001 0.000 0.294 62 V C 0.383 176.445 176.094 -0.054 0.000 1.022 62 V CA -0.599 61.686 62.300 -0.025 0.000 0.850 62 V CB 1.330 33.147 31.823 -0.009 0.000 0.992 62 V HN 0.934 nan 8.190 nan 0.000 0.426 63 N N 4.140 122.785 118.700 -0.092 0.000 2.714 63 N HA -0.221 4.518 4.740 -0.001 0.000 0.252 63 N C 1.082 176.363 175.510 -0.382 0.000 1.014 63 N CA 1.839 54.786 53.050 -0.172 0.000 0.735 63 N CB -0.975 37.438 38.487 -0.124 0.000 0.924 63 N HN 1.629 nan 8.380 nan 0.000 0.540 64 G N -1.571 107.086 108.800 -0.239 0.000 2.184 64 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.264 64 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.264 64 G C -0.099 174.711 174.900 -0.150 0.000 0.975 64 G CA 0.693 45.667 45.100 -0.210 0.000 0.642 64 G HN 0.835 nan 8.290 nan 0.000 0.536 65 H N -1.150 117.949 119.070 0.048 0.000 2.469 65 H HA 0.571 5.126 4.556 -0.002 0.000 0.342 65 H C -0.120 175.201 175.328 -0.013 0.000 1.115 65 H CA -1.187 54.899 56.048 0.063 0.000 1.204 65 H CB 2.000 31.788 29.762 0.044 0.000 1.492 65 H HN 0.172 nan 8.280 nan 0.000 0.499 66 L N 2.904 124.178 121.223 0.085 0.000 2.418 66 L HA 0.099 4.438 4.340 -0.001 0.000 0.274 66 L C -0.051 176.901 176.870 0.136 0.000 1.135 66 L CA 0.222 55.012 54.840 -0.084 0.000 0.870 66 L CB 0.635 42.514 42.059 -0.300 0.000 1.154 66 L HN 0.658 nan 8.230 nan 0.000 0.462 67 Q N 5.132 124.979 119.800 0.078 0.000 2.314 67 Q HA 0.225 4.564 4.340 -0.001 0.000 0.259 67 Q C -0.721 175.371 176.000 0.153 0.000 0.951 67 Q CA -0.690 55.183 55.803 0.116 0.000 0.909 67 Q CB 1.191 29.967 28.738 0.063 0.000 1.236 67 Q HN 0.885 nan 8.270 nan 0.000 0.444 68 C N 7.116 126.565 119.300 0.248 0.000 2.596 68 C HA 0.138 4.598 4.460 -0.001 0.000 0.414 68 C C -0.991 174.101 174.990 0.170 0.000 1.396 68 C CA -1.243 57.927 59.018 0.252 0.000 1.698 68 C CB 0.164 28.122 27.740 0.364 0.000 2.572 68 C HN 0.770 nan 8.230 nan 0.000 0.604 69 P HA -0.086 nan 4.420 nan 0.000 0.233 69 P C 1.012 178.380 177.300 0.113 0.000 1.167 69 P CA 1.436 64.587 63.100 0.086 0.000 0.770 69 P CB -0.064 31.658 31.700 0.036 0.000 0.837 70 Y N 0.581 120.839 120.300 -0.071 0.000 2.190 70 Y HA -0.075 4.474 4.550 -0.001 0.000 0.290 70 Y C 1.374 176.989 175.900 -0.475 0.000 1.115 70 Y CA 0.948 58.860 58.100 -0.313 0.000 1.107 70 Y CB 0.216 38.454 38.460 -0.370 0.000 1.033 70 Y HN 0.050 nan 8.280 nan 0.000 0.502 71 H N -1.689 117.521 119.070 0.233 0.000 2.916 71 H HA 0.317 4.872 4.556 -0.001 0.000 0.262 71 H C 0.881 176.345 175.328 0.227 0.000 1.178 71 H CA 0.342 56.500 56.048 0.183 0.000 1.090 71 H CB 1.003 30.796 29.762 0.053 0.000 1.657 71 H HN 0.445 nan 8.280 nan 0.000 0.601 72 G N 1.190 110.126 108.800 0.226 0.000 2.143 72 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.248 72 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.248 72 G C 0.127 175.072 174.900 0.074 0.000 0.991 72 G CA -0.058 45.124 45.100 0.136 0.000 0.689 72 G HN 0.323 nan 8.290 nan 0.000 0.522 73 L N -0.007 121.258 121.223 0.070 0.000 2.514 73 L HA 0.305 4.644 4.340 -0.001 0.000 0.280 73 L C 0.813 177.523 176.870 -0.266 0.000 1.223 73 L CA 0.687 55.441 54.840 -0.144 0.000 0.864 73 L CB 0.322 42.291 42.059 -0.150 0.000 1.118 73 L HN 0.327 nan 8.230 nan 0.000 0.494 74 E N 2.139 122.051 120.200 -0.479 0.000 2.256 74 E HA 0.593 4.942 4.350 -0.001 0.000 0.267 74 E C -1.517 174.660 176.600 -0.705 0.000 0.892 74 E CA -0.587 55.594 56.400 -0.366 0.000 0.775 74 E CB 2.151 31.802 29.700 -0.083 0.000 1.207 74 E HN 0.200 nan 8.360 nan 0.000 0.420 75 F N 1.193 121.175 119.950 0.054 0.000 2.551 75 F HA 0.245 4.771 4.527 -0.001 0.000 0.316 75 F C 0.169 176.026 175.800 0.095 0.000 1.089 75 F CA -1.082 56.952 58.000 0.056 0.000 0.915 75 F CB 1.418 40.482 39.000 0.107 0.000 1.186 75 F HN 0.402 nan 8.300 nan 0.000 0.456 76 D N 0.257 120.793 120.400 0.227 0.000 2.466 76 D HA 0.340 4.979 4.640 -0.001 0.000 0.262 76 D C 1.293 177.784 176.300 0.318 0.000 1.177 76 D CA -0.573 53.595 54.000 0.280 0.000 1.035 76 D CB 0.524 41.411 40.800 0.145 0.000 1.105 76 D HN 0.591 nan 8.370 nan 0.000 0.551 77 G N -1.645 107.316 108.800 0.268 0.000 2.534 77 G HA2 0.035 3.994 3.960 -0.001 0.000 0.217 77 G HA3 0.035 3.994 3.960 -0.001 0.000 0.217 77 G C 1.204 176.181 174.900 0.129 0.000 1.128 77 G CA 0.338 45.546 45.100 0.179 0.000 0.784 77 G HN 0.621 nan 8.290 nan 0.000 0.542 78 G N -0.774 108.104 108.800 0.130 0.000 3.042 78 G HA2 0.383 4.342 3.960 -0.001 0.000 0.212 78 G HA3 0.383 4.342 3.960 -0.001 0.000 0.212 78 G C 1.223 176.184 174.900 0.101 0.000 1.166 78 G CA 0.408 45.564 45.100 0.094 0.000 0.767 78 G HN 1.258 nan 8.290 nan 0.000 0.546 79 G N -0.754 108.139 108.800 0.155 0.000 2.176 79 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.253 79 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.253 79 G C 0.342 175.392 174.900 0.250 0.000 0.979 79 G CA 0.360 45.562 45.100 0.170 0.000 0.641 79 G HN 0.725 nan 8.290 nan 0.000 0.530 80 Q N 0.248 120.165 119.800 0.195 0.000 2.311 80 Q HA 0.377 4.717 4.340 -0.001 0.000 0.272 80 Q C 0.882 176.992 176.000 0.182 0.000 1.012 80 Q CA -0.142 55.756 55.803 0.158 0.000 0.891 80 Q CB 0.421 29.203 28.738 0.075 0.000 1.201 80 Q HN 0.544 nan 8.270 nan 0.000 0.391 81 C N 5.281 124.662 119.300 0.136 0.000 2.651 81 C HA 0.189 4.648 4.460 -0.001 0.000 0.410 81 C C 1.421 176.316 174.990 -0.159 0.000 1.372 81 C CA -0.064 58.872 59.018 -0.137 0.000 1.707 81 C CB -1.084 26.578 27.740 -0.130 0.000 2.501 81 C HN 0.792 nan 8.230 nan 0.000 0.598 82 V N 2.649 122.414 119.914 -0.248 0.000 3.528 82 V HA 0.378 4.498 4.120 -0.001 0.000 0.294 82 V C 0.168 176.205 176.094 -0.095 0.000 1.404 82 V CA 0.488 62.666 62.300 -0.203 0.000 1.065 82 V CB -1.003 30.593 31.823 -0.379 0.000 0.904 82 V HN 0.937 nan 8.190 nan 0.000 0.435 83 H N 1.120 120.031 119.070 -0.264 0.000 3.087 83 H HA 0.637 5.192 4.556 -0.002 0.000 0.348 83 H C -1.543 173.658 175.328 -0.213 0.000 1.092 83 H CA -0.413 55.516 56.048 -0.198 0.000 1.285 83 H CB 1.653 31.320 29.762 -0.160 0.000 1.875 83 H HN 0.252 nan 8.280 nan 0.000 0.512 84 N N 5.439 123.742 118.700 -0.663 0.000 2.531 84 N HA 0.290 5.030 4.740 -0.001 0.000 0.268 84 N C -2.403 172.657 175.510 -0.749 0.000 1.023 84 N CA -2.337 50.395 53.050 -0.531 0.000 0.896 84 N CB 2.108 40.422 38.487 -0.289 0.000 1.233 84 N HN 0.361 nan 8.380 nan 0.000 0.512 85 P HA 0.036 nan 4.420 nan 0.000 0.242 85 P C -0.646 176.273 177.300 -0.635 0.000 1.197 85 P CA 0.682 63.389 63.100 -0.655 0.000 0.765 85 P CB -0.101 31.310 31.700 -0.481 0.000 0.936 86 H N -0.372 118.577 119.070 -0.202 0.000 2.469 86 H HA 0.444 4.999 4.556 -0.001 0.000 0.342 86 H C 1.468 176.715 175.328 -0.134 0.000 1.115 86 H CA 0.250 56.207 56.048 -0.151 0.000 1.204 86 H CB 1.495 31.151 29.762 -0.177 0.000 1.492 86 H HN 0.100 nan 8.280 nan 0.000 0.499 87 G N 3.161 111.975 108.800 0.024 0.000 2.583 87 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.292 87 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.292 87 G C 1.003 175.881 174.900 -0.037 0.000 1.203 87 G CA 0.591 45.683 45.100 -0.012 0.000 0.987 87 G HN 0.734 nan 8.290 nan 0.000 0.554 88 N N 2.368 121.044 118.700 -0.041 0.000 2.521 88 N HA 0.314 5.054 4.740 -0.001 0.000 0.188 88 N C 1.811 177.282 175.510 -0.064 0.000 1.146 88 N CA 1.689 54.712 53.050 -0.044 0.000 0.893 88 N CB -0.414 38.052 38.487 -0.035 0.000 0.975 88 N HN 2.437 nan 8.380 nan 0.000 0.451 89 G N -0.966 107.779 108.800 -0.093 0.000 2.153 89 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.252 89 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.252 89 G C 0.279 175.104 174.900 -0.124 0.000 0.994 89 G CA 0.280 45.290 45.100 -0.150 0.000 0.698 89 G HN 0.845 nan 8.290 nan 0.000 0.521 90 A N -0.296 122.472 122.820 -0.086 0.000 2.483 90 A HA 0.639 4.958 4.320 -0.001 0.000 0.238 90 A C 0.934 178.472 177.584 -0.076 0.000 1.070 90 A CA 0.442 52.440 52.037 -0.067 0.000 0.770 90 A CB 0.227 19.199 19.000 -0.047 0.000 1.008 90 A HN 0.581 nan 8.150 nan 0.000 0.497 91 R N 2.254 122.718 120.500 -0.060 0.000 2.651 91 R HA 0.265 4.604 4.340 -0.001 0.000 0.282 91 R C -2.531 173.755 176.300 -0.024 0.000 1.565 91 R CA -1.318 54.749 56.100 -0.056 0.000 1.661 91 R CB 0.566 30.826 30.300 -0.067 0.000 1.189 91 R HN 0.642 nan 8.270 nan 0.000 0.621 92 P HA 0.022 nan 4.420 nan 0.000 0.270 92 P C 0.442 177.754 177.300 0.020 0.000 1.223 92 P CA -0.064 63.037 63.100 0.002 0.000 0.785 92 P CB 0.956 32.657 31.700 0.002 0.000 0.923 93 A N 1.513 124.348 122.820 0.025 0.000 2.121 93 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 93 A C 2.100 179.717 177.584 0.055 0.000 1.154 93 A CA 1.522 53.581 52.037 0.037 0.000 0.679 93 A CB -1.332 17.686 19.000 0.029 0.000 0.795 93 A HN 0.665 nan 8.150 nan 0.000 0.458 94 S N -0.194 115.539 115.700 0.054 0.000 2.507 94 S HA 0.014 4.483 4.470 -0.001 0.000 0.235 94 S C 1.474 176.138 174.600 0.106 0.000 0.988 94 S CA 0.997 59.240 58.200 0.072 0.000 0.944 94 S CB -0.532 62.705 63.200 0.061 0.000 0.762 94 S HN 0.491 nan 8.310 nan 0.000 0.526 95 L N 0.865 122.153 121.223 0.109 0.000 2.558 95 L HA 0.187 4.526 4.340 -0.001 0.000 0.225 95 L C 0.209 177.246 176.870 0.278 0.000 1.128 95 L CA -0.156 54.786 54.840 0.170 0.000 0.868 95 L CB -0.613 41.505 42.059 0.098 0.000 1.006 95 L HN 0.251 nan 8.230 nan 0.000 0.454 96 N N 0.383 119.205 118.700 0.203 0.000 2.525 96 N HA 0.155 4.894 4.740 -0.001 0.000 0.271 96 N C -0.427 175.183 175.510 0.168 0.000 1.194 96 N CA 0.035 53.222 53.050 0.229 0.000 0.964 96 N CB 2.354 40.921 38.487 0.134 0.000 1.126 96 N HN -0.214 nan 8.380 nan 0.000 0.452 97 V N 1.205 121.181 119.914 0.104 0.000 2.667 97 V HA 0.323 4.442 4.120 -0.001 0.000 0.308 97 V C 0.278 176.357 176.094 -0.025 0.000 1.048 97 V CA -1.026 61.248 62.300 -0.044 0.000 0.928 97 V CB 1.596 33.221 31.823 -0.330 0.000 1.004 97 V HN 0.660 nan 8.190 nan 0.000 0.444 98 R N 3.354 123.827 120.500 -0.044 0.000 2.538 98 R HA 0.232 4.571 4.340 -0.001 0.000 0.282 98 R C -0.260 175.978 176.300 -0.103 0.000 1.009 98 R CA 0.501 56.525 56.100 -0.126 0.000 1.063 98 R CB 0.429 30.603 30.300 -0.210 0.000 0.945 98 R HN 0.764 nan 8.270 nan 0.000 0.414 99 S N 4.087 119.700 115.700 -0.145 0.000 2.502 99 S HA 0.489 4.958 4.470 -0.001 0.000 0.304 99 S C -1.065 173.464 174.600 -0.119 0.000 1.097 99 S CA -0.726 57.466 58.200 -0.012 0.000 1.045 99 S CB 0.567 63.795 63.200 0.046 0.000 1.019 99 S HN 0.449 nan 8.310 nan 0.000 0.481 100 F N 3.933 123.915 119.950 0.054 0.000 2.399 100 F HA 0.464 4.991 4.527 -0.001 0.000 0.334 100 F C -1.856 174.008 175.800 0.107 0.000 1.097 100 F CA -2.105 55.943 58.000 0.080 0.000 1.076 100 F CB 0.932 39.980 39.000 0.081 0.000 1.162 100 F HN 0.389 nan 8.300 nan 0.000 0.495 101 P HA 0.139 nan 4.420 nan 0.000 0.267 101 P C -1.063 176.504 177.300 0.446 0.000 1.205 101 P CA 0.063 63.331 63.100 0.281 0.000 0.765 101 P CB 0.736 32.534 31.700 0.162 0.000 0.828 102 V N 4.263 124.404 119.914 0.378 0.000 2.709 102 V HA 0.447 4.566 4.120 -0.001 0.000 0.308 102 V C -0.321 175.910 176.094 0.229 0.000 1.062 102 V CA -0.627 61.875 62.300 0.336 0.000 0.901 102 V CB 2.675 34.600 31.823 0.171 0.000 1.003 102 V HN 0.177 nan 8.190 nan 0.000 0.425 103 V N 3.254 123.267 119.914 0.165 0.000 2.569 103 V HA 0.412 4.531 4.120 -0.001 0.000 0.301 103 V C -0.354 175.775 176.094 0.058 0.000 1.044 103 V CA -0.586 61.710 62.300 -0.008 0.000 0.874 103 V CB 1.900 33.538 31.823 -0.308 0.000 1.002 103 V HN 0.975 nan 8.190 nan 0.000 0.424 104 E N 5.509 125.723 120.200 0.023 0.000 2.115 104 E HA 0.643 4.992 4.350 -0.001 0.000 0.282 104 E C -0.400 176.216 176.600 0.026 0.000 0.987 104 E CA -0.542 55.873 56.400 0.024 0.000 0.797 104 E CB 0.912 30.606 29.700 -0.011 0.000 1.086 104 E HN 0.633 nan 8.360 nan 0.000 0.397 105 R N 3.759 124.309 120.500 0.083 0.000 2.561 105 R HA 0.133 4.472 4.340 -0.001 0.000 0.266 105 R C -1.203 175.169 176.300 0.121 0.000 1.091 105 R CA -0.377 55.766 56.100 0.072 0.000 0.927 105 R CB 0.971 31.281 30.300 0.017 0.000 1.240 105 R HN 0.571 nan 8.270 nan 0.000 0.449 106 D N 2.778 123.224 120.400 0.077 0.000 2.772 106 D HA -0.232 4.407 4.640 -0.001 0.000 0.233 106 D C 0.023 176.344 176.300 0.035 0.000 1.143 106 D CA 1.555 55.610 54.000 0.091 0.000 0.700 106 D CB -1.101 39.816 40.800 0.196 0.000 1.076 106 D HN 1.029 nan 8.370 nan 0.000 0.430 107 A N -1.346 121.471 122.820 -0.005 0.000 2.822 107 A HA -0.180 4.139 4.320 -0.001 0.000 0.287 107 A C 0.181 177.686 177.584 -0.132 0.000 1.479 107 A CA 1.439 53.443 52.037 -0.054 0.000 0.779 107 A CB -1.688 17.288 19.000 -0.041 0.000 1.022 107 A HN 0.509 nan 8.150 nan 0.000 0.532 108 L N -0.837 120.289 121.223 -0.161 0.000 2.409 108 L HA 0.656 4.995 4.340 -0.001 0.000 0.262 108 L C -0.242 176.431 176.870 -0.329 0.000 0.992 108 L CA -1.145 53.467 54.840 -0.381 0.000 0.817 108 L CB 1.893 43.570 42.059 -0.637 0.000 1.350 108 L HN 0.190 nan 8.230 nan 0.000 0.411 109 I N 1.151 121.457 120.570 -0.441 0.000 2.330 109 I HA 0.215 4.384 4.170 -0.001 0.000 0.286 109 I C -0.869 175.073 176.117 -0.291 0.000 1.025 109 I CA -0.462 60.681 61.300 -0.260 0.000 1.197 109 I CB 0.521 38.394 38.000 -0.212 0.000 1.358 109 I HN 0.502 nan 8.210 nan 0.000 0.467 110 W N 7.224 128.480 121.300 -0.073 0.000 2.417 110 W HA 0.611 5.270 4.660 -0.001 0.000 0.317 110 W C 0.067 176.774 176.519 0.312 0.000 1.121 110 W CA -0.297 57.090 57.345 0.069 0.000 1.208 110 W CB 1.223 30.658 29.460 -0.042 0.000 1.253 110 W HN 0.240 nan 8.180 nan 0.000 0.533 111 I N 2.808 123.772 120.570 0.656 0.000 2.608 111 I HA 0.285 4.454 4.170 -0.001 0.000 0.295 111 I C -0.890 175.551 176.117 0.540 0.000 1.049 111 I CA -1.100 60.532 61.300 0.553 0.000 1.063 111 I CB 2.067 40.199 38.000 0.219 0.000 1.248 111 I HN 0.409 nan 8.210 nan 0.000 0.424 112 W N 8.271 129.607 121.300 0.060 0.000 2.278 112 W HA 0.384 5.044 4.660 -0.001 0.000 0.317 112 W C -2.323 174.222 176.519 0.042 0.000 1.030 112 W CA -1.926 55.255 57.345 -0.274 0.000 1.334 112 W CB 1.826 30.755 29.460 -0.886 0.000 1.215 112 W HN 0.329 nan 8.180 nan 0.000 0.405 113 P HA 0.116 nan 4.420 nan 0.000 0.261 113 P C 0.770 178.101 177.300 0.052 0.000 1.268 113 P CA 0.428 63.587 63.100 0.099 0.000 0.833 113 P CB 0.980 32.604 31.700 -0.126 0.000 1.231 114 G N 0.159 108.812 108.800 -0.244 0.000 2.695 114 G HA2 0.102 4.061 3.960 -0.001 0.000 0.213 114 G HA3 0.102 4.061 3.960 -0.001 0.000 0.213 114 G C -0.741 174.308 174.900 0.249 0.000 1.406 114 G CA -0.211 44.832 45.100 -0.096 0.000 1.049 114 G HN -0.021 nan 8.290 nan 0.000 0.573 115 D N 1.031 121.620 120.400 0.315 0.000 2.389 115 D HA 0.088 4.727 4.640 -0.001 0.000 0.263 115 D C -0.956 175.513 176.300 0.281 0.000 1.255 115 D CA -1.611 52.539 54.000 0.251 0.000 0.914 115 D CB 1.483 42.398 40.800 0.192 0.000 1.116 115 D HN -0.037 nan 8.370 nan 0.000 0.502 116 P HA -0.085 nan 4.420 nan 0.000 0.226 116 P C 0.952 178.166 177.300 -0.143 0.000 1.153 116 P CA 0.527 63.610 63.100 -0.029 0.000 0.777 116 P CB 0.146 31.821 31.700 -0.042 0.000 0.794 117 A N -0.118 122.658 122.820 -0.072 0.000 2.125 117 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 117 A C 2.092 179.586 177.584 -0.150 0.000 1.156 117 A CA 1.016 53.000 52.037 -0.087 0.000 0.671 117 A CB -1.172 17.807 19.000 -0.035 0.000 0.794 117 A HN 0.212 nan 8.150 nan 0.000 0.459 118 L N -1.241 119.854 121.223 -0.213 0.000 2.766 118 L HA 0.258 4.597 4.340 -0.001 0.000 0.242 118 L C 1.027 177.440 176.870 -0.762 0.000 1.136 118 L CA -0.087 54.605 54.840 -0.247 0.000 0.933 118 L CB 0.130 42.222 42.059 0.055 0.000 1.241 118 L HN 0.309 nan 8.230 nan 0.000 0.522 119 A N 0.931 123.030 122.820 -1.202 0.000 2.457 119 A HA 0.158 4.477 4.320 -0.001 0.000 0.298 119 A C -0.524 176.683 177.584 -0.628 0.000 1.288 119 A CA 0.031 50.965 52.037 -1.838 0.000 0.956 119 A CB -0.265 17.742 19.000 -1.655 0.000 1.135 119 A HN 0.138 nan 8.150 nan 0.000 0.535 120 D N 4.406 124.597 120.400 -0.348 0.000 2.414 120 D HA 0.346 4.985 4.640 -0.001 0.000 0.232 120 D C -1.655 174.805 176.300 0.267 0.000 1.070 120 D CA -2.127 51.881 54.000 0.013 0.000 0.839 120 D CB 1.622 42.407 40.800 -0.025 0.000 1.079 120 D HN 0.216 nan 8.370 nan 0.000 0.521 121 P HA -0.003 nan 4.420 nan 0.000 0.225 121 P C 1.280 178.414 177.300 -0.277 0.000 1.148 121 P CA 0.431 63.399 63.100 -0.221 0.000 0.779 121 P CB 0.224 31.794 31.700 -0.217 0.000 0.780 122 G N 0.467 109.194 108.800 -0.121 0.000 2.559 122 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.216 122 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.216 122 G C 1.509 176.336 174.900 -0.121 0.000 1.126 122 G CA 0.638 45.666 45.100 -0.121 0.000 0.778 122 G HN 0.382 nan 8.290 nan 0.000 0.543 123 A N -0.107 122.672 122.820 -0.069 0.000 2.218 123 A HA 0.445 4.764 4.320 -0.001 0.000 0.209 123 A C 0.959 178.449 177.584 -0.156 0.000 1.168 123 A CA -0.360 51.678 52.037 0.001 0.000 0.804 123 A CB -0.019 19.125 19.000 0.241 0.000 0.834 123 A HN 0.309 nan 8.150 nan 0.000 0.482 124 I N 2.708 122.994 120.570 -0.473 0.000 2.533 124 I HA 0.112 4.281 4.170 -0.001 0.000 0.284 124 I C -1.775 174.017 176.117 -0.543 0.000 1.109 124 I CA -1.591 59.200 61.300 -0.847 0.000 1.412 124 I CB 0.815 38.038 38.000 -1.296 0.000 1.396 124 I HN 0.176 nan 8.210 nan 0.000 0.543 125 P HA 0.043 nan 4.420 nan 0.000 0.272 125 P C -0.957 176.346 177.300 0.005 0.000 1.240 125 P CA -0.301 62.715 63.100 -0.139 0.000 0.791 125 P CB 0.580 32.312 31.700 0.053 0.000 0.978 126 D N 0.471 120.830 120.400 -0.068 0.000 2.313 126 D HA 0.192 4.831 4.640 -0.001 0.000 0.239 126 D C -1.078 175.137 176.300 -0.142 0.000 1.142 126 D CA -0.298 53.666 54.000 -0.059 0.000 0.847 126 D CB -0.465 40.263 40.800 -0.119 0.000 1.082 126 D HN 0.140 nan 8.370 nan 0.000 0.480 127 F N 2.265 122.233 119.950 0.030 0.000 2.831 127 F HA 0.331 4.857 4.527 -0.001 0.000 0.355 127 F C 1.805 177.602 175.800 -0.006 0.000 1.341 127 F CA -0.758 57.266 58.000 0.039 0.000 1.201 127 F CB 1.238 40.301 39.000 0.104 0.000 1.058 127 F HN 0.572 nan 8.300 nan 0.000 0.514 128 G N -0.144 108.687 108.800 0.051 0.000 2.470 128 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.220 128 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.220 128 G C 1.749 176.637 174.900 -0.020 0.000 1.121 128 G CA 1.157 46.269 45.100 0.019 0.000 0.766 128 G HN 0.663 nan 8.290 nan 0.000 0.553 129 C N -0.203 119.036 119.300 -0.102 0.000 2.409 129 C HA 0.135 4.594 4.460 -0.001 0.000 0.284 129 C C 2.559 177.472 174.990 -0.129 0.000 1.354 129 C CA 0.309 59.155 59.018 -0.286 0.000 1.787 129 C CB -1.051 26.349 27.740 -0.567 0.000 1.900 129 C HN 0.425 nan 8.230 nan 0.000 0.520 130 R N 1.198 121.693 120.500 -0.010 0.000 2.235 130 R HA 0.034 4.373 4.340 -0.001 0.000 0.213 130 R C 1.595 177.913 176.300 0.029 0.000 1.059 130 R CA 1.553 57.669 56.100 0.027 0.000 0.997 130 R CB -0.051 30.284 30.300 0.058 0.000 0.884 130 R HN 0.721 nan 8.270 nan 0.000 0.462 131 V N -3.042 116.891 119.914 0.032 0.000 3.166 131 V HA 0.205 4.324 4.120 -0.001 0.000 0.332 131 V C -0.341 175.783 176.094 0.051 0.000 1.434 131 V CA -0.653 61.668 62.300 0.035 0.000 1.121 131 V CB 0.543 32.381 31.823 0.026 0.000 1.062 131 V HN -0.119 nan 8.190 nan 0.000 0.489 132 D N 2.355 122.802 120.400 0.078 0.000 2.316 132 D HA 0.355 4.995 4.640 -0.001 0.000 0.245 132 D C -1.563 174.834 176.300 0.162 0.000 1.171 132 D CA -1.964 52.118 54.000 0.137 0.000 0.856 132 D CB 2.246 43.178 40.800 0.221 0.000 1.090 132 D HN 0.118 nan 8.370 nan 0.000 0.476 133 P HA -0.096 nan 4.420 nan 0.000 0.220 133 P C 0.701 178.030 177.300 0.048 0.000 1.144 133 P CA 0.887 64.023 63.100 0.061 0.000 0.800 133 P CB 0.251 31.973 31.700 0.037 0.000 0.772 134 A N -3.011 119.851 122.820 0.071 0.000 2.169 134 A HA -0.004 4.315 4.320 -0.001 0.000 0.212 134 A C 0.406 177.880 177.584 -0.184 0.000 1.153 134 A CA 0.592 52.599 52.037 -0.051 0.000 0.756 134 A CB -0.785 18.175 19.000 -0.067 0.000 0.813 134 A HN 0.132 nan 8.150 nan 0.000 0.471 135 Y N -1.148 119.145 120.300 -0.012 0.000 2.446 135 Y HA 0.586 5.135 4.550 -0.002 0.000 0.338 135 Y C 0.328 176.195 175.900 -0.055 0.000 1.055 135 Y CA -1.039 57.041 58.100 -0.033 0.000 1.101 135 Y CB 1.257 39.723 38.460 0.009 0.000 1.221 135 Y HN 0.145 nan 8.280 nan 0.000 0.460 136 R N 1.120 121.641 120.500 0.035 0.000 2.255 136 R HA 0.497 4.836 4.340 -0.001 0.000 0.326 136 R C -1.453 174.848 176.300 0.001 0.000 0.986 136 R CA -0.223 55.868 56.100 -0.017 0.000 0.847 136 R CB 0.734 30.971 30.300 -0.105 0.000 1.111 136 R HN 0.634 nan 8.270 nan 0.000 0.452 137 T N 5.072 119.635 114.554 0.016 0.000 2.770 137 T HA 0.475 4.824 4.350 -0.001 0.000 0.283 137 T C -0.852 173.850 174.700 0.003 0.000 0.988 137 T CA -0.547 61.564 62.100 0.018 0.000 0.957 137 T CB 1.066 69.950 68.868 0.026 0.000 0.930 137 T HN 0.501 nan 8.240 nan 0.000 0.443 138 V N 0.884 120.805 119.914 0.012 0.000 2.823 138 V HA 1.109 5.228 4.120 -0.001 0.000 0.312 138 V C 0.031 176.153 176.094 0.047 0.000 1.072 138 V CA -0.335 61.979 62.300 0.023 0.000 0.937 138 V CB 1.511 33.353 31.823 0.031 0.000 1.013 138 V HN 1.068 nan 8.190 nan 0.000 0.430 139 G N 1.152 109.964 108.800 0.021 0.000 2.364 139 G HA2 0.876 4.835 3.960 -0.001 0.000 0.286 139 G HA3 0.876 4.835 3.960 -0.001 0.000 0.286 139 G C -0.306 174.470 174.900 -0.206 0.000 1.241 139 G CA 0.276 45.366 45.100 -0.016 0.000 0.887 139 G HN 2.018 nan 8.290 nan 0.000 0.484 140 G N -2.011 106.334 108.800 -0.757 0.000 2.335 140 G HA2 0.582 4.541 3.960 -0.001 0.000 0.291 140 G HA3 0.582 4.541 3.960 -0.001 0.000 0.291 140 G C -2.251 171.970 174.900 -1.131 0.000 1.261 140 G CA 0.057 44.724 45.100 -0.721 0.000 0.871 140 G HN 1.639 nan 8.290 nan 0.000 0.491 141 Y N 0.325 120.247 120.300 -0.629 0.000 2.446 141 Y HA 0.714 5.263 4.550 -0.002 0.000 0.345 141 Y C 0.110 175.985 175.900 -0.042 0.000 0.984 141 Y CA -0.146 57.709 58.100 -0.409 0.000 1.058 141 Y CB 2.160 40.485 38.460 -0.225 0.000 1.220 141 Y HN 0.973 nan 8.280 nan 0.000 0.455 142 G N 4.132 112.415 108.800 -0.862 0.000 2.571 142 G HA2 0.262 4.221 3.960 -0.001 0.000 0.304 142 G HA3 0.262 4.221 3.960 -0.001 0.000 0.304 142 G C -2.202 172.187 174.900 -0.852 0.000 1.314 142 G CA -0.742 43.968 45.100 -0.650 0.000 0.975 142 G HN 0.815 nan 8.290 nan 0.000 0.485 143 H N 0.861 119.648 119.070 -0.472 0.000 2.473 143 H HA 0.627 5.182 4.556 -0.002 0.000 0.327 143 H C -1.145 174.132 175.328 -0.086 0.000 1.105 143 H CA -0.298 55.643 56.048 -0.178 0.000 1.280 143 H CB 1.846 31.636 29.762 0.046 0.000 1.450 143 H HN 0.214 nan 8.280 nan 0.000 0.492 144 V N 4.726 124.256 119.914 -0.640 0.000 2.638 144 V HA 0.047 4.166 4.120 -0.001 0.000 0.306 144 V C -0.264 175.563 176.094 -0.445 0.000 1.052 144 V CA -0.976 61.103 62.300 -0.368 0.000 0.885 144 V CB 1.962 33.671 31.823 -0.189 0.000 0.999 144 V HN 0.784 nan 8.190 nan 0.000 0.424 145 D N 3.337 123.607 120.400 -0.217 0.000 2.994 145 D HA 0.283 4.922 4.640 -0.001 0.000 0.240 145 D C 0.003 176.253 176.300 -0.083 0.000 1.195 145 D CA 0.278 54.208 54.000 -0.116 0.000 0.957 145 D CB 0.401 41.194 40.800 -0.011 0.000 1.105 145 D HN 0.769 nan 8.370 nan 0.000 0.477 146 C N -0.818 118.421 119.300 -0.103 0.000 2.994 146 C HA 0.508 4.967 4.460 -0.001 0.000 0.304 146 C C 0.301 175.280 174.990 -0.018 0.000 1.273 146 C CA -1.333 57.652 59.018 -0.056 0.000 1.537 146 C CB 1.635 29.336 27.740 -0.065 0.000 2.001 146 C HN 0.311 nan 8.230 nan 0.000 0.471 147 N N 0.903 119.615 118.700 0.019 0.000 2.412 147 N HA -0.042 4.697 4.740 -0.001 0.000 0.254 147 N C 1.038 176.614 175.510 0.110 0.000 1.232 147 N CA 0.547 53.655 53.050 0.097 0.000 0.880 147 N CB 0.492 39.016 38.487 0.062 0.000 1.076 147 N HN 0.995 nan 8.380 nan 0.000 0.458 148 Y N 3.370 123.678 120.300 0.013 0.000 2.241 148 Y HA -0.165 4.384 4.550 -0.002 0.000 0.286 148 Y C 1.644 177.558 175.900 0.024 0.000 1.166 148 Y CA 1.073 59.183 58.100 0.017 0.000 1.203 148 Y CB -0.099 38.410 38.460 0.081 0.000 0.977 148 Y HN 0.464 nan 8.280 nan 0.000 0.529 149 K N 0.925 121.014 120.400 -0.520 0.000 2.209 149 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 149 K C 1.925 178.397 176.600 -0.214 0.000 1.048 149 K CA 1.476 57.480 56.287 -0.471 0.000 0.940 149 K CB -0.207 32.023 32.500 -0.450 0.000 0.729 149 K HN 0.437 nan 8.250 nan 0.000 0.451 150 L N 0.623 121.759 121.223 -0.145 0.000 2.093 150 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 150 L C 2.242 179.043 176.870 -0.115 0.000 1.085 150 L CA 0.974 55.747 54.840 -0.112 0.000 0.755 150 L CB -0.246 41.760 42.059 -0.089 0.000 0.904 150 L HN 0.202 nan 8.230 nan 0.000 0.435 151 L N -1.188 119.966 121.223 -0.114 0.000 2.209 151 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 151 L C 2.431 179.245 176.870 -0.094 0.000 1.094 151 L CA 0.261 55.014 54.840 -0.144 0.000 0.790 151 L CB 0.007 41.926 42.059 -0.234 0.000 0.932 151 L HN 0.034 nan 8.230 nan 0.000 0.447 152 V N -0.071 119.813 119.914 -0.051 0.000 2.255 152 V HA -0.347 3.772 4.120 -0.001 0.000 0.247 152 V C 2.120 178.196 176.094 -0.029 0.000 1.051 152 V CA 2.050 64.352 62.300 0.003 0.000 1.018 152 V CB -0.540 31.278 31.823 -0.009 0.000 0.641 152 V HN 0.455 nan 8.190 nan 0.000 0.445 153 D N 0.030 120.385 120.400 -0.076 0.000 2.106 153 D HA -0.214 4.425 4.640 -0.001 0.000 0.191 153 D C 2.141 178.420 176.300 -0.035 0.000 0.997 153 D CA 1.641 55.602 54.000 -0.066 0.000 0.834 153 D CB -0.638 40.111 40.800 -0.084 0.000 0.956 153 D HN 0.498 nan 8.370 nan 0.000 0.448 154 N N 0.681 119.334 118.700 -0.078 0.000 2.036 154 N HA -0.165 4.574 4.740 -0.001 0.000 0.195 154 N C 2.087 177.633 175.510 0.060 0.000 1.037 154 N CA 0.965 53.931 53.050 -0.140 0.000 0.855 154 N CB -0.242 38.118 38.487 -0.213 0.000 1.033 154 N HN 0.179 nan 8.380 nan 0.000 0.423 155 L N 0.298 121.569 121.223 0.080 0.000 2.141 155 L HA -0.060 4.279 4.340 -0.001 0.000 0.209 155 L C 2.389 179.355 176.870 0.160 0.000 1.094 155 L CA 0.661 55.589 54.840 0.147 0.000 0.763 155 L CB -0.195 41.935 42.059 0.119 0.000 0.908 155 L HN 0.211 nan 8.230 nan 0.000 0.437 156 M N -1.174 118.496 119.600 0.117 0.000 2.506 156 M HA 0.023 4.502 4.480 -0.001 0.000 0.260 156 M C 0.269 176.633 176.300 0.108 0.000 1.104 156 M CA 0.678 56.037 55.300 0.099 0.000 1.112 156 M CB -0.833 31.781 32.600 0.024 0.000 1.401 156 M HN 0.033 nan 8.290 nan 0.000 0.473 157 D N 0.951 121.438 120.400 0.144 0.000 2.458 157 D HA 0.256 4.895 4.640 -0.001 0.000 0.258 157 D C 0.521 177.003 176.300 0.303 0.000 1.134 157 D CA -0.051 54.057 54.000 0.181 0.000 0.915 157 D CB 0.341 41.232 40.800 0.151 0.000 1.028 157 D HN 0.143 nan 8.370 nan 0.000 0.508 158 L N 1.980 123.326 121.223 0.206 0.000 2.599 158 L HA 0.229 4.569 4.340 -0.001 0.000 0.230 158 L C 2.083 178.952 176.870 -0.002 0.000 1.141 158 L CA 0.211 55.112 54.840 0.101 0.000 0.877 158 L CB 0.338 42.464 42.059 0.111 0.000 1.009 158 L HN 0.422 nan 8.230 nan 0.000 0.447 159 G N -0.784 108.106 108.800 0.149 0.000 3.155 159 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.213 159 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.213 159 G C 1.268 176.325 174.900 0.262 0.000 1.196 159 G CA -0.084 45.176 45.100 0.266 0.000 0.846 159 G HN 0.590 nan 8.290 nan 0.000 0.516 160 H N -1.533 117.653 119.070 0.194 0.000 2.535 160 H HA 0.241 4.796 4.556 -0.001 0.000 0.273 160 H C 2.148 177.518 175.328 0.071 0.000 0.983 160 H CA 0.628 56.760 56.048 0.140 0.000 1.238 160 H CB -0.247 29.546 29.762 0.052 0.000 1.412 160 H HN 0.209 nan 8.280 nan 0.000 0.562 161 A N 1.424 124.035 122.820 -0.349 0.000 2.121 161 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 161 A C 2.260 179.800 177.584 -0.073 0.000 1.154 161 A CA 0.725 52.731 52.037 -0.052 0.000 0.679 161 A CB -0.298 18.793 19.000 0.151 0.000 0.795 161 A HN 0.281 nan 8.150 nan 0.000 0.458 162 Q N -1.722 117.919 119.800 -0.265 0.000 2.364 162 Q HA -0.122 4.217 4.340 -0.001 0.000 0.207 162 Q C 0.811 176.294 176.000 -0.863 0.000 0.970 162 Q CA 1.429 56.831 55.803 -0.669 0.000 0.888 162 Q CB -0.112 27.850 28.738 -1.293 0.000 0.951 162 Q HN 0.914 nan 8.270 nan 0.000 0.469 163 Y N -2.507 117.705 120.300 -0.147 0.000 2.886 163 Y HA 0.014 4.563 4.550 -0.002 0.000 0.244 163 Y C 2.172 178.014 175.900 -0.097 0.000 1.017 163 Y CA -0.031 58.000 58.100 -0.114 0.000 1.389 163 Y CB -0.206 38.190 38.460 -0.106 0.000 1.477 163 Y HN -0.279 nan 8.280 nan 0.000 0.466 164 V N 0.662 120.595 119.914 0.030 0.000 2.324 164 V HA -0.285 3.835 4.120 -0.001 0.000 0.250 164 V C 0.791 176.763 176.094 -0.205 0.000 1.060 164 V CA 2.096 64.302 62.300 -0.156 0.000 1.042 164 V CB -0.588 31.061 31.823 -0.290 0.000 0.650 164 V HN 0.511 nan 8.190 nan 0.000 0.450 165 H N -0.111 119.014 119.070 0.092 0.000 2.472 165 H HA 0.227 4.783 4.556 -0.001 0.000 0.287 165 H C 1.870 177.230 175.328 0.053 0.000 1.112 165 H CA -0.021 56.080 56.048 0.088 0.000 1.021 165 H CB -0.142 29.743 29.762 0.205 0.000 1.635 165 H HN 0.571 nan 8.280 nan 0.000 0.559 166 R N 0.342 120.872 120.500 0.050 0.000 2.127 166 R HA -0.047 4.292 4.340 -0.001 0.000 0.238 166 R C 1.779 178.082 176.300 0.005 0.000 1.134 166 R CA 1.316 57.393 56.100 -0.038 0.000 0.975 166 R CB -0.310 29.936 30.300 -0.090 0.000 0.865 166 R HN 0.114 nan 8.270 nan 0.000 0.447 167 A N 0.777 123.627 122.820 0.050 0.000 2.066 167 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 167 A C 1.581 179.203 177.584 0.063 0.000 1.157 167 A CA 1.157 53.221 52.037 0.044 0.000 0.670 167 A CB -0.156 18.874 19.000 0.049 0.000 0.804 167 A HN 0.424 nan 8.150 nan 0.000 0.453 168 N N -2.001 116.773 118.700 0.125 0.000 2.317 168 N HA 0.221 4.960 4.740 -0.001 0.000 0.199 168 N C 1.015 176.568 175.510 0.071 0.000 1.145 168 N CA 0.933 54.073 53.050 0.150 0.000 0.882 168 N CB 0.790 39.496 38.487 0.365 0.000 1.113 168 N HN 0.378 nan 8.380 nan 0.000 0.486 169 A N -0.097 122.774 122.820 0.085 0.000 2.551 169 A HA 0.193 4.512 4.320 -0.001 0.000 0.252 169 A C 0.697 178.252 177.584 -0.049 0.000 1.199 169 A CA -0.188 51.862 52.037 0.021 0.000 0.972 169 A CB 0.517 19.613 19.000 0.160 0.000 1.153 169 A HN 0.033 nan 8.150 nan 0.000 0.559 170 Q N 0.567 120.324 119.800 -0.072 0.000 2.386 170 Q HA 0.283 4.622 4.340 -0.001 0.000 0.282 170 Q C -0.499 175.440 176.000 -0.102 0.000 1.050 170 Q CA 0.951 56.675 55.803 -0.132 0.000 0.918 170 Q CB 0.505 29.165 28.738 -0.130 0.000 1.266 170 Q HN 0.319 nan 8.270 nan 0.000 0.423 171 T N 0.747 115.244 114.554 -0.096 0.000 3.097 171 T HA 0.031 4.380 4.350 -0.001 0.000 0.332 171 T C 0.244 174.936 174.700 -0.015 0.000 1.269 171 T CA -0.765 61.303 62.100 -0.052 0.000 1.076 171 T CB 1.251 70.097 68.868 -0.036 0.000 1.209 171 T HN 0.623 nan 8.240 nan 0.000 0.474 172 D N 2.900 123.290 120.400 -0.016 0.000 2.178 172 D HA -0.055 4.584 4.640 -0.001 0.000 0.201 172 D C 1.943 178.272 176.300 0.047 0.000 0.980 172 D CA 1.371 55.376 54.000 0.008 0.000 0.842 172 D CB 0.034 40.829 40.800 -0.008 0.000 0.948 172 D HN 0.733 nan 8.370 nan 0.000 0.472 173 A N -0.217 122.619 122.820 0.027 0.000 2.225 173 A HA -0.132 4.187 4.320 -0.001 0.000 0.215 173 A C 1.908 179.521 177.584 0.048 0.000 1.164 173 A CA 0.230 52.275 52.037 0.014 0.000 0.710 173 A CB -1.211 17.769 19.000 -0.032 0.000 0.780 173 A HN 0.360 nan 8.150 nan 0.000 0.473 174 F N 1.409 121.327 119.950 -0.052 0.000 2.111 174 F HA -0.337 4.190 4.527 -0.001 0.000 0.300 174 F C 1.690 177.482 175.800 -0.013 0.000 1.088 174 F CA 2.227 60.206 58.000 -0.036 0.000 1.243 174 F CB -0.153 38.820 39.000 -0.046 0.000 0.996 174 F HN 0.343 nan 8.300 nan 0.000 0.483 175 D N -0.124 120.337 120.400 0.100 0.000 2.218 175 D HA -0.239 4.400 4.640 -0.001 0.000 0.194 175 D C 1.405 177.657 176.300 -0.080 0.000 1.007 175 D CA 1.696 55.709 54.000 0.021 0.000 0.879 175 D CB -0.243 40.578 40.800 0.035 0.000 0.918 175 D HN 0.420 nan 8.370 nan 0.000 0.449 176 R N -0.589 119.852 120.500 -0.099 0.000 2.659 176 R HA 0.218 4.557 4.340 -0.001 0.000 0.418 176 R C -0.467 175.761 176.300 -0.121 0.000 1.076 176 R CA -0.657 55.389 56.100 -0.090 0.000 1.093 176 R CB 0.516 30.783 30.300 -0.054 0.000 1.400 176 R HN 0.023 nan 8.270 nan 0.000 0.583 177 L N 2.397 123.498 121.223 -0.203 0.000 2.605 177 L HA -0.140 4.199 4.340 -0.001 0.000 0.296 177 L C 0.323 177.118 176.870 -0.125 0.000 1.255 177 L CA 1.435 56.153 54.840 -0.203 0.000 0.879 177 L CB 0.011 41.859 42.059 -0.352 0.000 1.124 177 L HN 0.184 nan 8.230 nan 0.000 0.507 178 E N 3.406 123.559 120.200 -0.078 0.000 2.224 178 E HA 0.614 4.963 4.350 -0.001 0.000 0.265 178 E C -0.969 175.622 176.600 -0.014 0.000 0.878 178 E CA -0.905 55.471 56.400 -0.041 0.000 0.759 178 E CB 1.625 31.315 29.700 -0.017 0.000 1.164 178 E HN 0.446 nan 8.360 nan 0.000 0.414 179 R N 1.433 121.928 120.500 -0.008 0.000 2.473 179 R HA 0.480 4.819 4.340 -0.001 0.000 0.303 179 R C -0.996 175.319 176.300 0.024 0.000 1.002 179 R CA -0.909 55.200 56.100 0.016 0.000 0.884 179 R CB 1.488 31.793 30.300 0.009 0.000 1.173 179 R HN 0.374 nan 8.270 nan 0.000 0.464 180 E N 2.910 123.134 120.200 0.039 0.000 2.156 180 E HA 0.278 4.627 4.350 -0.001 0.000 0.279 180 E C -1.062 175.561 176.600 0.039 0.000 0.965 180 E CA -0.799 55.622 56.400 0.035 0.000 0.789 180 E CB 1.684 31.406 29.700 0.036 0.000 1.098 180 E HN 0.454 nan 8.360 nan 0.000 0.397 181 V N 6.770 126.704 119.914 0.032 0.000 2.394 181 V HA 0.360 4.479 4.120 -0.001 0.000 0.282 181 V C 0.116 176.230 176.094 0.034 0.000 1.031 181 V CA -0.628 61.694 62.300 0.036 0.000 0.881 181 V CB 0.755 32.594 31.823 0.027 0.000 0.982 181 V HN 0.638 nan 8.190 nan 0.000 0.451 182 I N 3.262 123.857 120.570 0.042 0.000 2.436 182 I HA 0.731 4.900 4.170 -0.001 0.000 0.289 182 I C -0.769 175.381 176.117 0.055 0.000 1.010 182 I CA -0.874 60.449 61.300 0.039 0.000 1.098 182 I CB 1.837 39.854 38.000 0.029 0.000 1.266 182 I HN 0.200 nan 8.210 nan 0.000 0.434 183 V N 5.247 125.191 119.914 0.051 0.000 2.435 183 V HA 0.838 4.957 4.120 -0.001 0.000 0.290 183 V C 0.676 176.810 176.094 0.067 0.000 1.030 183 V CA -0.041 62.301 62.300 0.069 0.000 0.881 183 V CB 1.244 33.100 31.823 0.056 0.000 0.983 183 V HN 1.057 nan 8.190 nan 0.000 0.445 184 G N 2.217 111.071 108.800 0.090 0.000 3.222 184 G HA2 0.475 4.434 3.960 -0.001 0.000 0.263 184 G HA3 0.475 4.434 3.960 -0.001 0.000 0.263 184 G C -1.438 173.517 174.900 0.091 0.000 1.312 184 G CA -0.429 44.714 45.100 0.072 0.000 0.934 184 G HN 0.548 nan 8.290 nan 0.000 0.577 185 D N -0.430 120.010 120.400 0.066 0.000 2.411 185 D HA 0.448 5.087 4.640 -0.001 0.000 0.225 185 D C 1.206 177.547 176.300 0.068 0.000 1.156 185 D CA 0.760 54.800 54.000 0.067 0.000 0.874 185 D CB 0.113 40.936 40.800 0.039 0.000 1.034 185 D HN 1.162 nan 8.370 nan 0.000 0.502 186 G N 3.613 112.486 108.800 0.121 0.000 2.179 186 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.257 186 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.257 186 G C 0.234 175.135 174.900 0.001 0.000 1.010 186 G CA 0.638 45.792 45.100 0.090 0.000 0.736 186 G HN 0.615 nan 8.290 nan 0.000 0.513 187 E N -0.820 119.486 120.200 0.177 0.000 2.304 187 E HA 0.661 5.010 4.350 -0.001 0.000 0.277 187 E C -0.888 175.903 176.600 0.319 0.000 0.898 187 E CA -0.978 55.534 56.400 0.186 0.000 0.764 187 E CB 1.440 31.168 29.700 0.046 0.000 1.216 187 E HN 0.235 nan 8.360 nan 0.000 0.419 188 I N 3.325 124.163 120.570 0.447 0.000 2.533 188 I HA 0.275 4.445 4.170 -0.001 0.000 0.290 188 I C -0.723 175.534 176.117 0.233 0.000 1.056 188 I CA -0.635 60.838 61.300 0.288 0.000 1.057 188 I CB 2.094 40.227 38.000 0.220 0.000 1.240 188 I HN 0.443 nan 8.210 nan 0.000 0.423 189 Q N 4.799 124.684 119.800 0.142 0.000 2.353 189 Q HA 0.759 5.098 4.340 -0.001 0.000 0.268 189 Q C -0.919 175.139 176.000 0.096 0.000 1.045 189 Q CA -0.973 54.902 55.803 0.120 0.000 0.811 189 Q CB 2.948 31.734 28.738 0.080 0.000 1.305 189 Q HN 0.711 nan 8.270 nan 0.000 0.447 190 A N 3.648 126.530 122.820 0.104 0.000 2.260 190 A HA 0.642 4.961 4.320 -0.001 0.000 0.314 190 A C -0.474 177.172 177.584 0.103 0.000 1.257 190 A CA -0.514 51.577 52.037 0.090 0.000 0.871 190 A CB 0.384 19.437 19.000 0.090 0.000 1.166 190 A HN 0.701 nan 8.150 nan 0.000 0.522 191 L N 1.657 122.934 121.223 0.090 0.000 2.335 191 L HA 0.822 5.161 4.340 -0.001 0.000 0.268 191 L C 0.024 176.969 176.870 0.125 0.000 1.016 191 L CA -0.748 54.159 54.840 0.111 0.000 0.805 191 L CB 1.516 43.625 42.059 0.083 0.000 1.311 191 L HN 0.806 nan 8.230 nan 0.000 0.456 192 M N 1.724 121.431 119.600 0.179 0.000 2.412 192 M HA 0.169 4.648 4.480 -0.001 0.000 0.228 192 M C -1.717 174.723 176.300 0.233 0.000 0.959 192 M CA -0.445 54.949 55.300 0.157 0.000 0.834 192 M CB 1.428 34.095 32.600 0.112 0.000 2.307 192 M HN 0.538 nan 8.290 nan 0.000 0.450 193 K N 4.090 124.586 120.400 0.160 0.000 2.174 193 K HA 0.637 4.956 4.320 -0.001 0.000 0.275 193 K C -1.276 175.236 176.600 -0.148 0.000 1.015 193 K CA -0.339 55.925 56.287 -0.039 0.000 0.933 193 K CB 0.761 33.290 32.500 0.049 0.000 1.025 193 K HN 0.650 nan 8.250 nan 0.000 0.463 194 I N 6.692 127.079 120.570 -0.305 0.000 2.595 194 I HA 0.250 4.419 4.170 -0.001 0.000 0.275 194 I C -2.306 173.662 176.117 -0.248 0.000 1.092 194 I CA -1.889 59.282 61.300 -0.215 0.000 1.145 194 I CB 1.283 39.185 38.000 -0.163 0.000 1.276 194 I HN 0.443 nan 8.210 nan 0.000 0.497 195 P HA 0.306 nan 4.420 nan 0.000 0.286 195 P C 0.881 178.102 177.300 -0.133 0.000 1.261 195 P CA -0.170 62.823 63.100 -0.178 0.000 0.821 195 P CB 1.682 33.316 31.700 -0.108 0.000 1.013 196 G N 1.544 110.267 108.800 -0.127 0.000 2.186 196 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.266 196 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.266 196 G C 0.571 175.422 174.900 -0.082 0.000 0.982 196 G CA 0.228 45.277 45.100 -0.086 0.000 0.670 196 G HN 0.916 nan 8.290 nan 0.000 0.533 197 G N -0.657 108.081 108.800 -0.104 0.000 2.528 197 G HA2 0.661 4.620 3.960 -0.001 0.000 0.289 197 G HA3 0.661 4.620 3.960 -0.001 0.000 0.289 197 G C 0.456 175.305 174.900 -0.085 0.000 1.192 197 G CA 0.484 45.532 45.100 -0.086 0.000 0.921 197 G HN 1.070 nan 8.290 nan 0.000 0.512 198 T N 0.446 114.957 114.554 -0.071 0.000 2.884 198 T HA 0.459 4.808 4.350 -0.001 0.000 0.298 198 T C -2.206 172.439 174.700 -0.091 0.000 0.998 198 T CA -1.173 60.883 62.100 -0.073 0.000 1.124 198 T CB 1.447 70.280 68.868 -0.059 0.000 0.931 198 T HN 0.403 nan 8.240 nan 0.000 0.531 199 P HA 0.180 nan 4.420 nan 0.000 0.275 199 P C 0.314 177.534 177.300 -0.134 0.000 1.227 199 P CA -0.461 62.558 63.100 -0.134 0.000 0.781 199 P CB 0.617 32.227 31.700 -0.150 0.000 0.906 200 S N 1.594 117.204 115.700 -0.150 0.000 2.572 200 S HA 0.008 4.477 4.470 -0.001 0.000 0.267 200 S C 1.545 176.041 174.600 -0.173 0.000 1.361 200 S CA -0.505 57.608 58.200 -0.146 0.000 1.009 200 S CB -0.155 62.952 63.200 -0.155 0.000 0.888 200 S HN 0.233 nan 8.310 nan 0.000 0.553 201 V N 1.531 121.367 119.914 -0.131 0.000 2.317 201 V HA -0.190 3.930 4.120 -0.001 0.000 0.251 201 V C 2.386 178.361 176.094 -0.199 0.000 1.065 201 V CA 2.239 64.467 62.300 -0.121 0.000 1.049 201 V CB -1.094 30.696 31.823 -0.056 0.000 0.651 201 V HN 0.824 nan 8.190 nan 0.000 0.450 202 L N -1.297 119.768 121.223 -0.264 0.000 2.017 202 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 202 L C 2.291 178.662 176.870 -0.831 0.000 1.073 202 L CA 2.094 56.674 54.840 -0.434 0.000 0.745 202 L CB -0.552 41.211 42.059 -0.494 0.000 0.894 202 L HN 0.207 nan 8.230 nan 0.000 0.432 203 M N -0.534 118.640 119.600 -0.711 0.000 2.080 203 M HA -0.169 4.310 4.480 -0.001 0.000 0.260 203 M C 2.327 178.259 176.300 -0.614 0.000 1.068 203 M CA 2.000 56.838 55.300 -0.771 0.000 1.109 203 M CB -1.222 31.148 32.600 -0.382 0.000 1.342 203 M HN 0.360 nan 8.290 nan 0.000 0.405 204 A N -0.794 121.800 122.820 -0.375 0.000 1.940 204 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 204 A C 2.226 179.688 177.584 -0.203 0.000 1.176 204 A CA 1.989 53.889 52.037 -0.229 0.000 0.631 204 A CB -0.676 18.232 19.000 -0.154 0.000 0.814 204 A HN 0.524 nan 8.150 nan 0.000 0.446 205 K N -1.308 118.933 120.400 -0.266 0.000 2.283 205 K HA 0.027 4.346 4.320 -0.001 0.000 0.202 205 K C 0.044 176.702 176.600 0.096 0.000 1.048 205 K CA 0.756 56.990 56.287 -0.089 0.000 0.948 205 K CB -0.161 32.314 32.500 -0.042 0.000 0.742 205 K HN 0.709 nan 8.250 nan 0.000 0.458 214 V N 1.313 121.176 119.914 -0.086 0.000 2.962 214 V HA 0.453 4.572 4.120 -0.001 0.000 0.313 214 V C -0.904 175.087 176.094 -0.172 0.000 1.099 214 V CA -0.430 61.805 62.300 -0.108 0.000 0.971 214 V CB 2.491 34.244 31.823 -0.115 0.000 1.028 214 V HN 0.629 nan 8.190 nan 0.000 0.430 215 D N 2.672 122.931 120.400 -0.235 0.000 2.198 215 D HA 0.704 5.343 4.640 -0.001 0.000 0.245 215 D C -0.183 175.669 176.300 -0.747 0.000 1.079 215 D CA 0.171 53.866 54.000 -0.509 0.000 0.854 215 D CB 1.992 42.438 40.800 -0.589 0.000 1.148 215 D HN 0.753 nan 8.370 nan 0.000 0.456 216 A N 2.734 125.089 122.820 -0.776 0.000 2.354 216 A HA 0.791 5.110 4.320 -0.001 0.000 0.321 216 A C -1.209 175.933 177.584 -0.737 0.000 1.125 216 A CA -0.805 50.896 52.037 -0.559 0.000 0.799 216 A CB 1.734 20.587 19.000 -0.245 0.000 1.293 216 A HN 0.506 nan 8.150 nan 0.000 0.452 217 W N 0.539 121.885 121.300 0.076 0.000 3.032 217 W HA 0.439 5.098 4.660 -0.001 0.000 0.335 217 W C -0.755 175.843 176.519 0.132 0.000 1.154 217 W CA -0.706 56.721 57.345 0.136 0.000 1.204 217 W CB 2.164 31.781 29.460 0.262 0.000 1.416 217 W HN 0.720 nan 8.180 nan 0.000 0.521 218 N N 2.218 121.129 118.700 0.351 0.000 2.707 218 N HA 0.108 4.847 4.740 -0.001 0.000 0.249 218 N C -1.365 174.308 175.510 0.272 0.000 1.299 218 N CA -0.035 53.175 53.050 0.267 0.000 0.769 218 N CB 0.467 39.048 38.487 0.157 0.000 1.236 218 N HN 0.232 nan 8.380 nan 0.000 0.524 219 D N 1.545 122.152 120.400 0.346 0.000 2.229 219 D HA 0.429 5.068 4.640 -0.001 0.000 0.249 219 D C -0.009 176.436 176.300 0.242 0.000 1.027 219 D CA -0.129 54.028 54.000 0.260 0.000 0.923 219 D CB 2.287 43.217 40.800 0.217 0.000 1.174 219 D HN 0.423 nan 8.370 nan 0.000 0.443 220 I N 0.242 120.928 120.570 0.193 0.000 2.619 220 I HA 0.287 4.456 4.170 -0.001 0.000 0.292 220 I C -1.041 175.189 176.117 0.189 0.000 1.100 220 I CA -0.848 60.575 61.300 0.205 0.000 1.043 220 I CB 1.780 39.903 38.000 0.206 0.000 1.239 220 I HN 0.099 nan 8.210 nan 0.000 0.420 221 R N 6.661 127.275 120.500 0.190 0.000 2.338 221 R HA 0.295 4.634 4.340 -0.001 0.000 0.317 221 R C -2.036 174.426 176.300 0.269 0.000 0.968 221 R CA -0.548 55.658 56.100 0.177 0.000 0.849 221 R CB 1.229 31.570 30.300 0.068 0.000 1.128 221 R HN 0.714 nan 8.270 nan 0.000 0.448 222 W N 5.153 126.515 121.300 0.103 0.000 2.520 222 W HA 0.399 5.059 4.660 -0.002 0.000 0.323 222 W C -1.369 175.218 176.519 0.114 0.000 1.062 222 W CA -0.520 56.905 57.345 0.134 0.000 1.215 222 W CB 1.147 30.680 29.460 0.121 0.000 1.340 222 W HN 0.603 nan 8.180 nan 0.000 0.516 223 N N 4.244 122.555 118.700 -0.647 0.000 2.314 223 N HA 0.262 5.001 4.740 -0.001 0.000 0.304 223 N C -1.023 173.563 175.510 -1.540 0.000 1.073 223 N CA -1.049 51.420 53.050 -0.968 0.000 0.822 223 N CB 1.629 39.892 38.487 -0.375 0.000 1.280 223 N HN 0.402 nan 8.380 nan 0.000 0.489 224 K N -0.054 119.452 120.400 -1.491 0.000 2.518 224 K HA 0.045 4.364 4.320 -0.001 0.000 0.276 224 K C 0.102 176.539 176.600 -0.272 0.000 0.974 224 K CA -0.367 55.527 56.287 -0.656 0.000 0.986 224 K CB 0.431 32.818 32.500 -0.188 0.000 0.901 224 K HN 0.177 nan 8.250 nan 0.000 0.497 225 V N 1.411 121.281 119.914 -0.073 0.000 2.379 225 V HA -0.132 3.987 4.120 -0.001 0.000 0.243 225 V C 0.988 177.352 176.094 0.450 0.000 1.035 225 V CA 1.838 64.256 62.300 0.197 0.000 1.035 225 V CB -0.099 31.846 31.823 0.203 0.000 0.673 225 V HN 1.038 nan 8.190 nan 0.000 0.457 226 S N -0.810 115.099 115.700 0.349 0.000 2.612 226 S HA 0.678 5.147 4.470 -0.001 0.000 0.203 226 S C -0.330 174.506 174.600 0.393 0.000 0.965 226 S CA 0.062 58.575 58.200 0.523 0.000 1.157 226 S CB 0.685 64.282 63.200 0.662 0.000 1.526 226 S HN 0.467 nan 8.310 nan 0.000 0.423 227 A N 2.050 125.027 122.820 0.262 0.000 2.291 227 A HA 0.878 5.197 4.320 -0.001 0.000 0.311 227 A C -0.499 177.345 177.584 0.433 0.000 1.224 227 A CA -0.483 51.780 52.037 0.377 0.000 0.821 227 A CB 0.785 20.066 19.000 0.467 0.000 1.172 227 A HN 0.614 nan 8.150 nan 0.000 0.494 228 M N 1.986 121.926 119.600 0.566 0.000 2.465 228 M HA 0.570 5.049 4.480 -0.001 0.000 0.316 228 M C -1.192 175.472 176.300 0.606 0.000 1.121 228 M CA -0.660 54.953 55.300 0.523 0.000 0.934 228 M CB 2.395 35.284 32.600 0.482 0.000 1.692 228 M HN 0.573 nan 8.290 nan 0.000 0.444 229 L N 4.098 125.546 121.223 0.375 0.000 2.376 229 L HA 0.568 4.907 4.340 -0.001 0.000 0.275 229 L C -0.826 176.222 176.870 0.297 0.000 0.987 229 L CA -0.288 54.741 54.840 0.315 0.000 0.828 229 L CB 1.083 43.106 42.059 -0.059 0.000 1.249 229 L HN 0.818 nan 8.230 nan 0.000 0.409 230 N N 3.624 122.559 118.700 0.392 0.000 2.478 230 N HA 0.448 5.187 4.740 -0.001 0.000 0.275 230 N C -1.396 174.333 175.510 0.365 0.000 1.221 230 N CA -0.414 52.842 53.050 0.343 0.000 0.979 230 N CB 1.265 39.944 38.487 0.320 0.000 1.202 230 N HN 0.447 nan 8.380 nan 0.000 0.564 231 F N -0.009 120.043 119.950 0.170 0.000 2.745 231 F HA 0.553 5.079 4.527 -0.001 0.000 0.343 231 F C -1.768 174.149 175.800 0.194 0.000 1.196 231 F CA -0.893 57.194 58.000 0.145 0.000 1.021 231 F CB 0.693 39.726 39.000 0.056 0.000 1.297 231 F HN 0.408 nan 8.300 nan 0.000 0.486 232 I N 5.738 126.229 120.570 -0.132 0.000 2.389 232 I HA 0.781 4.951 4.170 -0.001 0.000 0.288 232 I C -0.528 175.504 176.117 -0.142 0.000 0.999 232 I CA -0.370 60.910 61.300 -0.033 0.000 1.129 232 I CB 1.735 39.778 38.000 0.072 0.000 1.288 232 I HN 0.714 nan 8.210 nan 0.000 0.444 233 A N 5.409 128.232 122.820 0.006 0.000 2.549 233 A HA 0.893 5.212 4.320 -0.001 0.000 0.297 233 A C -1.565 176.220 177.584 0.334 0.000 1.061 233 A CA -0.670 51.435 52.037 0.114 0.000 0.690 233 A CB 2.109 21.112 19.000 0.006 0.000 1.287 233 A HN 0.561 nan 8.150 nan 0.000 0.402 234 V N 0.217 120.292 119.914 0.268 0.000 3.007 234 V HA 0.991 5.110 4.120 -0.001 0.000 0.311 234 V C -0.596 175.630 176.094 0.220 0.000 1.120 234 V CA 0.244 62.646 62.300 0.169 0.000 0.980 234 V CB 1.833 33.659 31.823 0.005 0.000 1.033 234 V HN 2.530 nan 8.190 nan 0.000 0.429 235 A N 5.278 128.201 122.820 0.171 0.000 2.605 235 A HA 0.920 5.239 4.320 -0.001 0.000 0.294 235 A C -3.269 174.359 177.584 0.074 0.000 1.062 235 A CA -1.387 50.757 52.037 0.179 0.000 0.682 235 A CB 1.793 21.019 19.000 0.377 0.000 1.278 235 A HN 0.673 nan 8.150 nan 0.000 0.410 236 P HA 0.018 nan 4.420 nan 0.000 0.266 236 P C -0.151 177.165 177.300 0.027 0.000 1.186 236 P CA 0.321 63.436 63.100 0.024 0.000 0.767 236 P CB 0.322 32.040 31.700 0.030 0.000 0.820 237 E N 1.606 121.802 120.200 -0.008 0.000 2.765 237 E HA 0.044 4.393 4.350 -0.001 0.000 0.256 237 E C 1.152 177.770 176.600 0.031 0.000 0.935 237 E CA 1.245 57.640 56.400 -0.009 0.000 0.954 237 E CB -0.693 28.994 29.700 -0.021 0.000 0.908 237 E HN 0.762 nan 8.360 nan 0.000 0.500 238 G N 3.190 112.025 108.800 0.058 0.000 2.176 238 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.232 238 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.232 238 G C 0.294 175.264 174.900 0.117 0.000 0.986 238 G CA 0.142 45.289 45.100 0.078 0.000 0.643 238 G HN 0.602 nan 8.290 nan 0.000 0.522 239 T N 3.130 117.784 114.554 0.166 0.000 2.869 239 T HA 0.509 4.858 4.350 -0.001 0.000 0.295 239 T C -2.133 172.714 174.700 0.244 0.000 0.987 239 T CA -0.609 61.601 62.100 0.184 0.000 1.109 239 T CB 1.557 70.541 68.868 0.193 0.000 0.932 239 T HN 0.065 nan 8.240 nan 0.000 0.518 240 P HA 0.072 nan 4.420 nan 0.000 0.260 240 P C 0.843 178.086 177.300 -0.095 0.000 1.185 240 P CA -0.046 63.081 63.100 0.044 0.000 0.763 240 P CB 0.451 32.158 31.700 0.012 0.000 0.776 241 K N 2.732 122.925 120.400 -0.346 0.000 2.207 241 K HA -0.278 4.041 4.320 -0.001 0.000 0.208 241 K C 0.831 177.143 176.600 -0.480 0.000 1.046 241 K CA 1.844 57.526 56.287 -1.009 0.000 0.929 241 K CB 0.112 32.016 32.500 -0.995 0.000 0.720 241 K HN 0.401 nan 8.250 nan 0.000 0.463 242 E N -0.519 119.544 120.200 -0.228 0.000 2.447 242 E HA -0.014 4.335 4.350 -0.001 0.000 0.195 242 E C 0.833 177.445 176.600 0.021 0.000 1.028 242 E CA 0.416 56.757 56.400 -0.100 0.000 0.876 242 E CB 0.553 30.195 29.700 -0.097 0.000 0.885 242 E HN 0.354 nan 8.360 nan 0.000 0.500 243 Q N 0.229 120.039 119.800 0.016 0.000 2.220 243 Q HA 0.157 4.496 4.340 -0.001 0.000 0.205 243 Q C 0.031 176.083 176.000 0.087 0.000 0.865 243 Q CA -0.140 55.697 55.803 0.056 0.000 0.960 243 Q CB 0.789 29.551 28.738 0.039 0.000 1.097 243 Q HN 0.076 nan 8.270 nan 0.000 0.493 244 S N 1.019 116.791 115.700 0.120 0.000 2.576 244 S HA 0.274 4.743 4.470 -0.001 0.000 0.276 244 S C 0.476 175.162 174.600 0.143 0.000 1.339 244 S CA -0.928 57.374 58.200 0.169 0.000 1.039 244 S CB 0.455 63.787 63.200 0.221 0.000 0.902 244 S HN 0.372 nan 8.310 nan 0.000 0.516 245 I N 1.922 122.485 120.570 -0.012 0.000 2.556 245 I HA 0.438 4.607 4.170 -0.001 0.000 0.284 245 I C 0.269 176.291 176.117 -0.157 0.000 1.114 245 I CA -0.336 60.837 61.300 -0.212 0.000 1.418 245 I CB 0.157 37.846 38.000 -0.518 0.000 1.394 245 I HN 0.877 nan 8.210 nan 0.000 0.552 246 H N 2.807 121.879 119.070 0.004 0.000 3.016 246 H HA 0.520 5.075 4.556 -0.002 0.000 0.362 246 H C -1.707 173.688 175.328 0.111 0.000 1.233 246 H CA -1.056 54.935 56.048 -0.096 0.000 1.124 246 H CB 1.547 31.054 29.762 -0.425 0.000 1.850 246 H HN 0.648 nan 8.280 nan 0.000 0.549 247 S N 1.183 116.974 115.700 0.153 0.000 2.478 247 S HA 0.402 4.871 4.470 -0.001 0.000 0.312 247 S C -0.590 174.124 174.600 0.190 0.000 1.094 247 S CA -0.895 57.404 58.200 0.165 0.000 1.081 247 S CB 0.596 63.834 63.200 0.064 0.000 1.007 247 S HN 0.573 nan 8.310 nan 0.000 0.475 248 R N 3.040 123.700 120.500 0.268 0.000 2.196 248 R HA 0.404 4.743 4.340 -0.001 0.000 0.340 248 R C 0.507 176.937 176.300 0.216 0.000 1.043 248 R CA -0.393 55.849 56.100 0.237 0.000 0.883 248 R CB 1.066 31.458 30.300 0.154 0.000 1.078 248 R HN 0.654 nan 8.270 nan 0.000 0.462 249 G N 2.020 110.996 108.800 0.293 0.000 2.320 249 G HA2 0.123 4.083 3.960 -0.001 0.000 0.300 249 G HA3 0.123 4.083 3.960 -0.001 0.000 0.300 249 G C -0.134 174.961 174.900 0.327 0.000 1.126 249 G CA -0.307 44.979 45.100 0.309 0.000 0.896 249 G HN 0.371 nan 8.290 nan 0.000 0.436 250 T N 3.417 118.071 114.554 0.167 0.000 2.779 250 T HA 0.224 4.573 4.350 -0.001 0.000 0.296 250 T C -0.288 174.415 174.700 0.005 0.000 0.938 250 T CA 0.369 62.604 62.100 0.225 0.000 1.119 250 T CB 0.036 68.963 68.868 0.099 0.000 0.891 250 T HN 0.504 nan 8.240 nan 0.000 0.526 251 H N 3.848 123.188 119.070 0.450 0.000 2.917 251 H HA 0.372 4.927 4.556 -0.002 0.000 0.279 251 H C -0.645 174.968 175.328 0.475 0.000 1.211 251 H CA -0.336 56.033 56.048 0.535 0.000 1.534 251 H CB 0.709 30.793 29.762 0.537 0.000 1.581 251 H HN 0.460 nan 8.280 nan 0.000 0.510 252 I N 4.094 124.976 120.570 0.520 0.000 2.498 252 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 252 I C -0.482 175.915 176.117 0.467 0.000 1.032 252 I CA -0.569 60.954 61.300 0.372 0.000 1.073 252 I CB 2.446 40.491 38.000 0.075 0.000 1.251 252 I HN 0.202 nan 8.210 nan 0.000 0.426 253 L N 5.254 126.714 121.223 0.394 0.000 2.342 253 L HA 0.664 5.003 4.340 -0.001 0.000 0.271 253 L C -0.502 176.609 176.870 0.402 0.000 1.008 253 L CA -0.410 54.647 54.840 0.362 0.000 0.818 253 L CB 2.282 44.519 42.059 0.296 0.000 1.296 253 L HN 0.491 nan 8.230 nan 0.000 0.427 254 T N 2.215 116.981 114.554 0.353 0.000 2.937 254 T HA 0.358 4.707 4.350 -0.001 0.000 0.297 254 T C -2.683 172.003 174.700 -0.024 0.000 0.991 254 T CA -1.288 60.956 62.100 0.240 0.000 0.990 254 T CB 2.044 71.136 68.868 0.374 0.000 0.991 254 T HN 0.202 nan 8.240 nan 0.000 0.440 255 P HA 0.105 nan 4.420 nan 0.000 0.264 255 P C 0.546 177.622 177.300 -0.374 0.000 1.183 255 P CA 0.220 63.052 63.100 -0.447 0.000 0.763 255 P CB 1.068 32.288 31.700 -0.800 0.000 0.807 256 E N 2.002 122.037 120.200 -0.276 0.000 2.075 256 E HA 0.006 4.355 4.350 -0.001 0.000 0.193 256 E C 0.438 176.969 176.600 -0.115 0.000 0.950 256 E CA 0.745 57.008 56.400 -0.229 0.000 0.859 256 E CB 0.320 29.804 29.700 -0.360 0.000 0.846 256 E HN 0.564 nan 8.360 nan 0.000 0.467 257 T N -1.969 112.593 114.554 0.013 0.000 2.807 257 T HA 0.223 4.572 4.350 -0.001 0.000 0.277 257 T C 0.835 175.708 174.700 0.288 0.000 1.006 257 T CA -0.308 61.894 62.100 0.169 0.000 1.006 257 T CB 1.355 70.283 68.868 0.100 0.000 1.274 257 T HN 0.027 nan 8.240 nan 0.000 0.569 258 E N 0.577 120.919 120.200 0.236 0.000 2.171 258 E HA -0.044 4.305 4.350 -0.001 0.000 0.197 258 E C 1.484 178.149 176.600 0.107 0.000 0.997 258 E CA 1.840 58.306 56.400 0.110 0.000 0.810 258 E CB -0.675 29.011 29.700 -0.023 0.000 0.738 258 E HN 0.784 nan 8.360 nan 0.000 0.467 259 A N -0.407 122.459 122.820 0.077 0.000 2.564 259 A HA 0.441 4.760 4.320 -0.001 0.000 0.279 259 A C -0.054 177.538 177.584 0.014 0.000 1.232 259 A CA 0.221 52.283 52.037 0.041 0.000 0.950 259 A CB 0.115 19.130 19.000 0.024 0.000 1.138 259 A HN 0.195 nan 8.150 nan 0.000 0.526 260 S N -1.082 114.621 115.700 0.006 0.000 2.579 260 S HA 0.747 5.216 4.470 -0.001 0.000 0.272 260 S C -0.568 173.938 174.600 -0.157 0.000 1.141 260 S CA -0.252 57.887 58.200 -0.102 0.000 0.843 260 S CB 1.336 64.501 63.200 -0.058 0.000 1.122 260 S HN 1.398 nan 8.310 nan 0.000 0.468 261 C N 0.115 119.224 119.300 -0.320 0.000 3.318 261 C HA 0.785 5.244 4.460 -0.001 0.000 0.322 261 C C -1.227 173.527 174.990 -0.394 0.000 1.398 261 C CA -0.755 58.085 59.018 -0.297 0.000 1.339 261 C CB 0.643 28.345 27.740 -0.064 0.000 1.668 261 C HN 1.025 nan 8.230 nan 0.000 0.462 262 H N 0.683 119.747 119.070 -0.011 0.000 2.458 262 H HA 0.507 5.062 4.556 -0.001 0.000 0.330 262 H C -1.460 173.790 175.328 -0.130 0.000 1.111 262 H CA 0.044 56.065 56.048 -0.046 0.000 1.245 262 H CB 1.473 31.317 29.762 0.137 0.000 1.456 262 H HN 0.755 nan 8.280 nan 0.000 0.488 263 Y N 3.701 123.745 120.300 -0.427 0.000 2.332 263 Y HA 0.256 4.804 4.550 -0.002 0.000 0.326 263 Y C -1.654 173.963 175.900 -0.473 0.000 0.978 263 Y CA -2.012 55.936 58.100 -0.253 0.000 1.205 263 Y CB 0.156 38.556 38.460 -0.099 0.000 1.131 263 Y HN 0.381 nan 8.280 nan 0.000 0.462 264 F N 8.332 128.462 119.950 0.300 0.000 2.385 264 F HA 0.440 4.967 4.527 -0.001 0.000 0.360 264 F C -0.510 175.239 175.800 -0.085 0.000 1.122 264 F CA -0.845 57.129 58.000 -0.043 0.000 1.090 264 F CB 0.344 39.289 39.000 -0.091 0.000 1.150 264 F HN 0.282 nan 8.300 nan 0.000 0.472 265 F N 0.385 120.255 119.950 -0.134 0.000 2.561 265 F HA 1.030 5.556 4.527 -0.001 0.000 0.321 265 F C -0.205 175.498 175.800 -0.162 0.000 1.065 265 F CA -1.680 56.156 58.000 -0.272 0.000 0.934 265 F CB 1.697 40.389 39.000 -0.513 0.000 1.215 265 F HN 0.589 nan 8.300 nan 0.000 0.471 266 G N -0.029 108.787 108.800 0.027 0.000 2.673 266 G HA2 0.481 4.440 3.960 -0.001 0.000 0.292 266 G HA3 0.481 4.440 3.960 -0.001 0.000 0.292 266 G C -2.170 172.777 174.900 0.079 0.000 1.450 266 G CA -0.915 44.216 45.100 0.051 0.000 0.837 266 G HN 0.873 nan 8.290 nan 0.000 0.505 267 S N -0.207 115.555 115.700 0.103 0.000 2.478 267 S HA 0.711 5.180 4.470 -0.001 0.000 0.312 267 S C -0.307 174.332 174.600 0.065 0.000 1.094 267 S CA -0.453 57.807 58.200 0.099 0.000 1.081 267 S CB 1.231 64.488 63.200 0.094 0.000 1.007 267 S HN 0.657 nan 8.310 nan 0.000 0.475 268 S N 4.741 120.495 115.700 0.090 0.000 2.520 268 S HA 0.462 4.932 4.470 -0.001 0.000 0.324 268 S C -0.133 174.622 174.600 0.259 0.000 1.069 268 S CA -0.893 57.376 58.200 0.116 0.000 1.121 268 S CB 0.521 63.731 63.200 0.017 0.000 0.971 268 S HN 0.833 nan 8.310 nan 0.000 0.463 269 R N 2.050 122.627 120.500 0.127 0.000 2.732 269 R HA 0.526 4.866 4.340 -0.001 0.000 0.278 269 R C -0.037 176.127 176.300 -0.226 0.000 0.976 269 R CA -0.823 55.216 56.100 -0.102 0.000 0.963 269 R CB 0.511 30.402 30.300 -0.682 0.000 1.150 269 R HN 0.442 nan 8.270 nan 0.000 0.478 270 N N 1.813 120.300 118.700 -0.355 0.000 2.238 270 N HA 0.086 4.825 4.740 -0.001 0.000 0.222 270 N C -0.885 174.494 175.510 -0.219 0.000 1.133 270 N CA -0.424 52.312 53.050 -0.523 0.000 0.854 270 N CB -0.065 37.974 38.487 -0.747 0.000 1.041 270 N HN 0.571 nan 8.380 nan 0.000 0.510 271 F N -4.102 115.674 119.950 -0.290 0.000 2.626 271 F HA 0.696 5.222 4.527 -0.002 0.000 0.311 271 F C 0.842 176.551 175.800 -0.153 0.000 1.088 271 F CA -1.016 56.859 58.000 -0.208 0.000 0.949 271 F CB 1.015 39.890 39.000 -0.208 0.000 1.322 271 F HN -0.092 nan 8.300 nan 0.000 0.461 272 G N 2.009 110.824 108.800 0.025 0.000 2.422 272 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.301 272 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.301 272 G C 0.640 175.451 174.900 -0.148 0.000 0.981 272 G CA 0.925 46.002 45.100 -0.039 0.000 0.994 272 G HN 1.406 nan 8.290 nan 0.000 0.514 273 I N -2.767 117.711 120.570 -0.154 0.000 3.001 273 I HA 0.085 4.254 4.170 -0.001 0.000 0.268 273 I C 1.410 177.469 176.117 -0.097 0.000 1.267 273 I CA 1.263 62.465 61.300 -0.164 0.000 1.472 273 I CB -0.006 37.906 38.000 -0.148 0.000 1.089 273 I HN 0.138 nan 8.210 nan 0.000 0.468 274 D N -0.186 120.173 120.400 -0.068 0.000 2.388 274 D HA 0.081 4.721 4.640 -0.001 0.000 0.221 274 D C -0.144 176.137 176.300 -0.032 0.000 1.133 274 D CA -0.158 53.817 54.000 -0.041 0.000 0.831 274 D CB -0.201 40.582 40.800 -0.028 0.000 0.962 274 D HN 0.304 nan 8.370 nan 0.000 0.502 275 D N 0.958 121.333 120.400 -0.042 0.000 2.440 275 D HA 0.244 4.883 4.640 -0.001 0.000 0.239 275 D C -1.915 174.373 176.300 -0.020 0.000 1.084 275 D CA -2.233 51.754 54.000 -0.022 0.000 0.843 275 D CB 2.516 43.309 40.800 -0.011 0.000 1.097 275 D HN -0.201 nan 8.370 nan 0.000 0.531 276 P HA -0.016 nan 4.420 nan 0.000 0.224 276 P C 1.015 178.323 177.300 0.013 0.000 1.157 276 P CA 0.515 63.615 63.100 0.001 0.000 0.799 276 P CB 0.517 32.220 31.700 0.005 0.000 0.809 277 E N -0.801 119.412 120.200 0.022 0.000 2.150 277 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 277 E C 1.906 178.538 176.600 0.053 0.000 0.985 277 E CA 1.136 57.560 56.400 0.039 0.000 0.814 277 E CB -0.498 29.228 29.700 0.044 0.000 0.752 277 E HN -0.078 nan 8.360 nan 0.000 0.466 278 M N 0.841 120.465 119.600 0.040 0.000 2.156 278 M HA -0.098 4.381 4.480 -0.001 0.000 0.264 278 M C 1.343 177.653 176.300 0.016 0.000 1.067 278 M CA 1.248 56.574 55.300 0.044 0.000 1.131 278 M CB -0.686 31.903 32.600 -0.019 0.000 1.368 278 M HN 0.108 nan 8.290 nan 0.000 0.416 279 D N 0.206 120.600 120.400 -0.010 0.000 2.126 279 D HA -0.161 4.478 4.640 -0.001 0.000 0.190 279 D C 1.913 178.240 176.300 0.045 0.000 1.001 279 D CA 1.881 55.883 54.000 0.003 0.000 0.841 279 D CB -0.709 40.090 40.800 -0.001 0.000 0.949 279 D HN 0.461 nan 8.370 nan 0.000 0.446 280 G N 0.462 109.292 108.800 0.051 0.000 2.440 280 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 280 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 280 G C 1.909 176.867 174.900 0.097 0.000 1.154 280 G CA 0.990 46.131 45.100 0.067 0.000 0.767 280 G HN 0.269 nan 8.290 nan 0.000 0.552 281 V N 0.737 120.720 119.914 0.115 0.000 2.287 281 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 281 V C 2.943 179.161 176.094 0.207 0.000 1.053 281 V CA 1.714 64.111 62.300 0.162 0.000 1.027 281 V CB -0.400 31.545 31.823 0.203 0.000 0.646 281 V HN 0.348 nan 8.190 nan 0.000 0.447 282 L N -0.852 120.481 121.223 0.184 0.000 2.056 282 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 282 L C 2.746 179.754 176.870 0.231 0.000 1.078 282 L CA 1.598 56.568 54.840 0.217 0.000 0.749 282 L CB -0.500 41.633 42.059 0.123 0.000 0.901 282 L HN 0.196 nan 8.230 nan 0.000 0.433 283 R N -1.015 119.578 120.500 0.156 0.000 2.115 283 R HA -0.079 4.260 4.340 -0.001 0.000 0.230 283 R C 2.474 178.834 176.300 0.100 0.000 1.111 283 R CA 1.287 57.465 56.100 0.131 0.000 0.976 283 R CB -0.285 30.075 30.300 0.101 0.000 0.870 283 R HN 0.246 nan 8.270 nan 0.000 0.445 284 S N 0.451 116.220 115.700 0.115 0.000 2.368 284 S HA -0.159 4.310 4.470 -0.001 0.000 0.224 284 S C 1.354 176.011 174.600 0.095 0.000 1.029 284 S CA 0.990 59.244 58.200 0.090 0.000 0.988 284 S CB -0.263 62.999 63.200 0.104 0.000 0.838 284 S HN 0.546 nan 8.310 nan 0.000 0.462 285 W N 2.391 123.690 121.300 -0.002 0.000 2.355 285 W HA -0.197 4.463 4.660 -0.001 0.000 0.309 285 W C 1.725 178.187 176.519 -0.095 0.000 1.206 285 W CA 1.433 58.759 57.345 -0.030 0.000 1.284 285 W CB -0.620 28.846 29.460 0.010 0.000 1.145 285 W HN 0.388 nan 8.180 nan 0.000 0.502 286 Q N 0.581 120.281 119.800 -0.168 0.000 2.096 286 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 286 Q C 2.659 178.328 176.000 -0.550 0.000 0.982 286 Q CA 2.322 57.844 55.803 -0.468 0.000 0.850 286 Q CB -0.623 27.952 28.738 -0.272 0.000 0.901 286 Q HN 0.312 nan 8.270 nan 0.000 0.422 287 A N 0.591 123.236 122.820 -0.292 0.000 1.877 287 A HA -0.271 4.048 4.320 -0.001 0.000 0.216 287 A C 2.028 179.468 177.584 -0.239 0.000 1.186 287 A CA 1.790 53.697 52.037 -0.216 0.000 0.620 287 A CB -0.505 18.444 19.000 -0.084 0.000 0.822 287 A HN 0.287 nan 8.150 nan 0.000 0.443 288 Q N -0.538 119.113 119.800 -0.248 0.000 2.033 288 Q HA 0.147 4.487 4.340 -0.001 0.000 0.196 288 Q C 2.058 177.862 176.000 -0.325 0.000 0.970 288 Q CA 2.058 57.732 55.803 -0.215 0.000 0.828 288 Q CB -0.521 28.135 28.738 -0.136 0.000 0.895 288 Q HN 0.489 nan 8.270 nan 0.000 0.440 289 A N -0.055 122.366 122.820 -0.664 0.000 1.872 289 A HA 0.009 4.328 4.320 -0.001 0.000 0.214 289 A C 2.013 179.316 177.584 -0.468 0.000 1.187 289 A CA 1.318 52.830 52.037 -0.875 0.000 0.614 289 A CB -0.521 17.063 19.000 -2.360 0.000 0.826 289 A HN 0.412 nan 8.150 nan 0.000 0.442 290 L N -1.415 119.483 121.223 -0.542 0.000 2.253 290 L HA 0.060 4.399 4.340 -0.001 0.000 0.205 290 L C 2.122 178.876 176.870 -0.193 0.000 1.078 290 L CA 0.437 55.089 54.840 -0.313 0.000 0.805 290 L CB -0.092 41.635 42.059 -0.553 0.000 0.963 290 L HN 0.200 nan 8.230 nan 0.000 0.459 291 V N -0.422 119.317 119.914 -0.292 0.000 3.307 291 V HA -0.044 4.076 4.120 -0.001 0.000 0.253 291 V C 2.055 178.088 176.094 -0.101 0.000 1.149 291 V CA 1.026 63.215 62.300 -0.184 0.000 1.112 291 V CB 0.600 32.293 31.823 -0.216 0.000 0.777 291 V HN 0.314 nan 8.190 nan 0.000 0.464 292 K N 0.154 120.487 120.400 -0.113 0.000 2.230 292 K HA 0.058 4.377 4.320 -0.001 0.000 0.219 292 K C 2.009 178.584 176.600 -0.042 0.000 1.033 292 K CA 0.546 56.793 56.287 -0.067 0.000 0.937 292 K CB 0.075 32.533 32.500 -0.071 0.000 1.018 292 K HN 0.271 nan 8.250 nan 0.000 0.463 293 E N 0.862 121.042 120.200 -0.032 0.000 2.038 293 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 293 E C 1.720 178.321 176.600 0.002 0.000 1.000 293 E CA 1.720 58.123 56.400 0.005 0.000 0.803 293 E CB -0.017 29.730 29.700 0.077 0.000 0.750 293 E HN 0.316 nan 8.360 nan 0.000 0.448 294 D N 0.302 120.737 120.400 0.058 0.000 2.117 294 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 294 D C 1.817 178.102 176.300 -0.024 0.000 0.987 294 D CA 0.940 54.952 54.000 0.020 0.000 0.829 294 D CB -0.155 40.712 40.800 0.113 0.000 0.961 294 D HN 0.036 nan 8.370 nan 0.000 0.460 295 K N 0.745 121.140 120.400 -0.008 0.000 2.059 295 K HA -0.159 4.160 4.320 -0.001 0.000 0.212 295 K C 1.985 178.563 176.600 -0.037 0.000 1.050 295 K CA 1.155 57.427 56.287 -0.024 0.000 0.927 295 K CB -0.096 32.392 32.500 -0.019 0.000 0.714 295 K HN -0.071 nan 8.250 nan 0.000 0.447 296 V N 0.323 120.217 119.914 -0.035 0.000 2.358 296 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 296 V C 2.264 178.330 176.094 -0.046 0.000 1.047 296 V CA 1.524 63.803 62.300 -0.035 0.000 1.035 296 V CB -0.027 31.777 31.823 -0.031 0.000 0.658 296 V HN 0.202 nan 8.190 nan 0.000 0.452 297 V N 0.672 120.551 119.914 -0.059 0.000 2.261 297 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 297 V C 2.540 178.589 176.094 -0.075 0.000 1.047 297 V CA 2.230 64.486 62.300 -0.073 0.000 1.015 297 V CB -0.572 31.191 31.823 -0.099 0.000 0.642 297 V HN 0.557 nan 8.190 nan 0.000 0.446 298 V N -1.652 118.213 119.914 -0.082 0.000 2.548 298 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 298 V C 2.103 178.158 176.094 -0.064 0.000 1.055 298 V CA 1.824 64.075 62.300 -0.082 0.000 1.065 298 V CB -0.879 30.886 31.823 -0.096 0.000 0.681 298 V HN 0.588 nan 8.190 nan 0.000 0.462 299 E N 1.268 121.434 120.200 -0.056 0.000 2.106 299 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 299 E C 2.403 178.981 176.600 -0.036 0.000 0.984 299 E CA 1.294 57.668 56.400 -0.043 0.000 0.806 299 E CB -0.334 29.345 29.700 -0.035 0.000 0.750 299 E HN 0.721 nan 8.360 nan 0.000 0.458 300 A N 1.239 124.035 122.820 -0.040 0.000 1.898 300 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 300 A C 2.154 179.715 177.584 -0.040 0.000 1.181 300 A CA 0.973 52.986 52.037 -0.039 0.000 0.620 300 A CB -0.531 18.443 19.000 -0.043 0.000 0.819 300 A HN 0.125 nan 8.150 nan 0.000 0.442 301 I N -0.676 119.866 120.570 -0.046 0.000 2.179 301 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 301 I C 2.540 178.639 176.117 -0.031 0.000 1.088 301 I CA 1.768 63.042 61.300 -0.042 0.000 1.357 301 I CB -0.309 37.659 38.000 -0.053 0.000 1.051 301 I HN 0.369 nan 8.210 nan 0.000 0.409 302 E N 1.486 121.667 120.200 -0.032 0.000 2.097 302 E HA -0.239 4.110 4.350 -0.001 0.000 0.196 302 E C 2.207 178.800 176.600 -0.011 0.000 1.000 302 E CA 1.594 57.981 56.400 -0.022 0.000 0.804 302 E CB -0.112 29.574 29.700 -0.024 0.000 0.740 302 E HN 0.273 nan 8.360 nan 0.000 0.454 303 R N -0.562 119.930 120.500 -0.013 0.000 2.189 303 R HA 0.012 4.351 4.340 -0.001 0.000 0.223 303 R C 2.012 178.315 176.300 0.003 0.000 1.092 303 R CA 1.067 57.164 56.100 -0.006 0.000 0.989 303 R CB -0.081 30.212 30.300 -0.012 0.000 0.876 303 R HN 0.056 nan 8.270 nan 0.000 0.457 304 R N -0.203 120.297 120.500 0.000 0.000 2.317 304 R HA 0.080 4.419 4.340 -0.001 0.000 0.208 304 R C 1.935 178.267 176.300 0.054 0.000 0.914 304 R CA 0.022 56.133 56.100 0.018 0.000 1.060 304 R CB 0.062 30.354 30.300 -0.012 0.000 1.015 304 R HN 0.085 nan 8.270 nan 0.000 0.498 305 R N 0.821 121.339 120.500 0.030 0.000 2.091 305 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 305 R C 1.931 178.255 176.300 0.039 0.000 1.136 305 R CA 1.758 57.874 56.100 0.026 0.000 0.959 305 R CB -0.189 30.114 30.300 0.006 0.000 0.856 305 R HN 0.225 nan 8.270 nan 0.000 0.437 306 A N -0.088 122.759 122.820 0.046 0.000 1.908 306 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 306 A C 2.030 179.646 177.584 0.052 0.000 1.181 306 A CA 1.448 53.507 52.037 0.037 0.000 0.627 306 A CB -0.879 18.144 19.000 0.038 0.000 0.818 306 A HN 0.631 nan 8.150 nan 0.000 0.445 307 Y N 0.236 120.525 120.300 -0.019 0.000 2.163 307 Y HA -0.149 4.400 4.550 -0.001 0.000 0.288 307 Y C 2.403 178.291 175.900 -0.020 0.000 1.136 307 Y CA 1.898 59.987 58.100 -0.018 0.000 1.147 307 Y CB -0.213 38.236 38.460 -0.018 0.000 0.987 307 Y HN 0.068 nan 8.280 nan 0.000 0.509 308 V N 0.735 120.752 119.914 0.173 0.000 2.287 308 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 308 V C 2.090 178.171 176.094 -0.022 0.000 1.053 308 V CA 2.445 64.797 62.300 0.087 0.000 1.027 308 V CB -0.551 31.317 31.823 0.076 0.000 0.646 308 V HN 0.465 nan 8.190 nan 0.000 0.447 309 E N 0.107 120.291 120.200 -0.028 0.000 2.072 309 E HA -0.122 4.227 4.350 -0.001 0.000 0.190 309 E C 2.306 178.857 176.600 -0.083 0.000 0.982 309 E CA 1.139 57.511 56.400 -0.047 0.000 0.803 309 E CB -0.340 29.340 29.700 -0.033 0.000 0.755 309 E HN 0.582 nan 8.360 nan 0.000 0.453 310 A N 1.572 124.322 122.820 -0.117 0.000 2.019 310 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 310 A C 1.680 179.146 177.584 -0.196 0.000 1.164 310 A CA 1.186 53.132 52.037 -0.151 0.000 0.644 310 A CB -0.153 18.742 19.000 -0.174 0.000 0.805 310 A HN 0.138 nan 8.150 nan 0.000 0.449 311 N N -1.291 117.258 118.700 -0.252 0.000 2.187 311 N HA 0.177 4.916 4.740 -0.001 0.000 0.212 311 N C 0.832 176.268 175.510 -0.124 0.000 1.152 311 N CA 0.738 53.643 53.050 -0.241 0.000 0.872 311 N CB 0.694 38.928 38.487 -0.421 0.000 1.025 311 N HN 0.545 nan 8.380 nan 0.000 0.514 312 G N 1.833 110.578 108.800 -0.092 0.000 2.221 312 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.265 312 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.265 312 G C 0.045 174.924 174.900 -0.035 0.000 1.041 312 G CA -0.044 45.023 45.100 -0.055 0.000 0.807 312 G HN 0.325 nan 8.290 nan 0.000 0.502 313 I N 0.109 120.663 120.570 -0.025 0.000 2.441 313 I HA 0.405 4.574 4.170 -0.001 0.000 0.287 313 I C 0.966 177.081 176.117 -0.002 0.000 1.049 313 I CA -0.403 60.897 61.300 0.001 0.000 1.381 313 I CB 0.760 38.785 38.000 0.041 0.000 1.409 313 I HN 0.159 nan 8.210 nan 0.000 0.523 314 R N 6.255 126.753 120.500 -0.004 0.000 2.778 314 R HA 0.571 4.910 4.340 -0.001 0.000 0.277 314 R C -2.382 173.912 176.300 -0.009 0.000 0.977 314 R CA -1.667 54.427 56.100 -0.010 0.000 0.950 314 R CB 0.433 30.725 30.300 -0.013 0.000 1.165 314 R HN 0.413 nan 8.270 nan 0.000 0.474 315 P HA 0.206 nan 4.420 nan 0.000 0.274 315 P C -1.259 176.033 177.300 -0.015 0.000 1.231 315 P CA -0.566 62.525 63.100 -0.016 0.000 0.790 315 P CB 1.071 32.757 31.700 -0.023 0.000 0.951 316 A N 3.861 126.673 122.820 -0.014 0.000 2.256 316 A HA 0.556 4.876 4.320 -0.001 0.000 0.317 316 A C 0.166 177.743 177.584 -0.012 0.000 1.318 316 A CA -0.681 51.349 52.037 -0.012 0.000 0.894 316 A CB 0.190 19.183 19.000 -0.011 0.000 1.165 316 A HN 0.414 nan 8.150 nan 0.000 0.525 317 M N 2.297 121.891 119.600 -0.011 0.000 2.288 317 M HA 0.489 4.968 4.480 -0.001 0.000 0.334 317 M C -0.199 176.099 176.300 -0.003 0.000 1.150 317 M CA -0.043 55.252 55.300 -0.008 0.000 1.118 317 M CB 0.719 33.312 32.600 -0.011 0.000 1.501 317 M HN 0.590 nan 8.290 nan 0.000 0.462 318 L N 0.240 121.465 121.223 0.004 0.000 2.260 318 L HA 0.443 4.782 4.340 -0.001 0.000 0.265 318 L C 1.409 178.286 176.870 0.012 0.000 1.015 318 L CA -0.469 54.378 54.840 0.010 0.000 0.826 318 L CB 1.403 43.475 42.059 0.022 0.000 1.373 318 L HN 0.847 nan 8.230 nan 0.000 0.450 319 S N -1.388 114.319 115.700 0.013 0.000 2.507 319 S HA -0.124 4.345 4.470 -0.001 0.000 0.235 319 S C 1.320 175.925 174.600 0.009 0.000 0.988 319 S CA 0.689 58.892 58.200 0.005 0.000 0.944 319 S CB -0.882 62.317 63.200 -0.003 0.000 0.762 319 S HN 0.764 nan 8.310 nan 0.000 0.526 320 C N -0.307 119.009 119.300 0.026 0.000 2.673 320 C HA 0.451 4.910 4.460 -0.001 0.000 0.274 320 C C 1.106 176.120 174.990 0.041 0.000 1.276 320 C CA -0.658 58.385 59.018 0.041 0.000 1.701 320 C CB -1.081 26.711 27.740 0.086 0.000 1.836 320 C HN 0.308 nan 8.230 nan 0.000 0.596 321 D N 0.897 121.311 120.400 0.023 0.000 2.398 321 D HA 0.003 4.643 4.640 -0.001 0.000 0.210 321 D C 1.978 178.276 176.300 -0.004 0.000 1.094 321 D CA 0.272 54.279 54.000 0.012 0.000 0.839 321 D CB -0.101 40.701 40.800 0.003 0.000 0.963 321 D HN 0.686 nan 8.370 nan 0.000 0.506 322 E N 1.265 121.465 120.200 -0.001 0.000 2.058 322 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 322 E C 1.889 178.475 176.600 -0.023 0.000 0.997 322 E CA 1.291 57.684 56.400 -0.011 0.000 0.801 322 E CB 0.189 29.888 29.700 -0.003 0.000 0.746 322 E HN 0.138 nan 8.360 nan 0.000 0.450 323 A N 1.061 123.873 122.820 -0.012 0.000 1.898 323 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 323 A C 2.389 179.928 177.584 -0.074 0.000 1.181 323 A CA 1.810 53.833 52.037 -0.024 0.000 0.620 323 A CB -0.759 18.250 19.000 0.016 0.000 0.819 323 A HN 0.428 nan 8.150 nan 0.000 0.442 324 A N -0.586 122.201 122.820 -0.055 0.000 1.902 324 A HA 0.007 4.326 4.320 -0.001 0.000 0.217 324 A C 2.232 179.742 177.584 -0.123 0.000 1.181 324 A CA 1.773 53.757 52.037 -0.089 0.000 0.623 324 A CB -0.916 18.058 19.000 -0.043 0.000 0.818 324 A HN 0.372 nan 8.150 nan 0.000 0.443 325 V N 0.070 119.931 119.914 -0.088 0.000 2.343 325 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 325 V C 2.652 178.677 176.094 -0.115 0.000 1.051 325 V CA 2.242 64.489 62.300 -0.088 0.000 1.036 325 V CB -0.818 30.972 31.823 -0.056 0.000 0.654 325 V HN 0.530 nan 8.190 nan 0.000 0.451 326 R N -0.483 119.948 120.500 -0.116 0.000 2.083 326 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 326 R C 2.257 178.409 176.300 -0.248 0.000 1.137 326 R CA 1.537 57.559 56.100 -0.131 0.000 0.951 326 R CB -0.678 29.568 30.300 -0.090 0.000 0.851 326 R HN 0.392 nan 8.270 nan 0.000 0.434 327 V N 0.479 120.162 119.914 -0.384 0.000 2.287 327 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 327 V C 2.495 178.284 176.094 -0.507 0.000 1.053 327 V CA 2.175 64.023 62.300 -0.754 0.000 1.027 327 V CB -0.526 30.740 31.823 -0.928 0.000 0.646 327 V HN 0.407 nan 8.190 nan 0.000 0.447 328 S N -0.267 115.248 115.700 -0.309 0.000 2.370 328 S HA -0.240 4.229 4.470 -0.001 0.000 0.226 328 S C 2.164 176.681 174.600 -0.139 0.000 1.033 328 S CA 1.538 59.618 58.200 -0.199 0.000 1.011 328 S CB -0.297 62.813 63.200 -0.149 0.000 0.852 328 S HN 0.543 nan 8.310 nan 0.000 0.457 329 R N 0.515 120.939 120.500 -0.126 0.000 2.096 329 R HA -0.018 4.321 4.340 -0.001 0.000 0.235 329 R C 2.266 178.538 176.300 -0.046 0.000 1.127 329 R CA 1.335 57.392 56.100 -0.072 0.000 0.968 329 R CB -0.434 29.830 30.300 -0.059 0.000 0.861 329 R HN 0.515 nan 8.270 nan 0.000 0.440 330 E N 0.831 120.982 120.200 -0.083 0.000 2.072 330 E HA -0.092 4.257 4.350 -0.001 0.000 0.190 330 E C 2.166 178.825 176.600 0.098 0.000 0.982 330 E CA 0.841 57.252 56.400 0.019 0.000 0.803 330 E CB -0.195 29.528 29.700 0.038 0.000 0.755 330 E HN 0.354 nan 8.360 nan 0.000 0.453 331 I N 1.566 122.174 120.570 0.064 0.000 2.179 331 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 331 I C 2.192 178.370 176.117 0.103 0.000 1.088 331 I CA 1.047 62.436 61.300 0.148 0.000 1.357 331 I CB -0.259 37.809 38.000 0.114 0.000 1.051 331 I HN -0.033 nan 8.210 nan 0.000 0.409 332 E N 1.125 121.346 120.200 0.035 0.000 2.118 332 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 332 E C 2.062 178.690 176.600 0.047 0.000 0.992 332 E CA 1.187 57.604 56.400 0.028 0.000 0.804 332 E CB -0.338 29.359 29.700 -0.004 0.000 0.741 332 E HN 0.445 nan 8.360 nan 0.000 0.458 333 K N 0.240 120.672 120.400 0.053 0.000 2.057 333 K HA -0.040 4.279 4.320 -0.001 0.000 0.207 333 K C 2.330 178.978 176.600 0.080 0.000 1.049 333 K CA 0.749 57.071 56.287 0.059 0.000 0.931 333 K CB -0.154 32.382 32.500 0.061 0.000 0.714 333 K HN 0.092 nan 8.250 nan 0.000 0.440 334 L N 0.664 121.955 121.223 0.112 0.000 2.056 334 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 334 L C 2.244 179.182 176.870 0.114 0.000 1.078 334 L CA 1.294 56.209 54.840 0.126 0.000 0.749 334 L CB -0.320 41.842 42.059 0.172 0.000 0.901 334 L HN 0.213 nan 8.230 nan 0.000 0.433 335 E N -0.099 120.174 120.200 0.120 0.000 2.077 335 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 335 E C 2.195 178.834 176.600 0.066 0.000 0.989 335 E CA 1.455 57.920 56.400 0.108 0.000 0.800 335 E CB -0.023 29.744 29.700 0.113 0.000 0.746 335 E HN 0.591 nan 8.360 nan 0.000 0.452 336 Q N 0.789 120.621 119.800 0.053 0.000 2.212 336 Q HA -0.075 4.264 4.340 -0.001 0.000 0.199 336 Q C 2.246 178.269 176.000 0.039 0.000 0.950 336 Q CA 0.552 56.376 55.803 0.035 0.000 0.863 336 Q CB -0.224 28.529 28.738 0.026 0.000 0.944 336 Q HN 0.287 nan 8.270 nan 0.000 0.465 337 L N 0.868 122.120 121.223 0.050 0.000 2.083 337 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 337 L C 2.475 179.375 176.870 0.050 0.000 1.083 337 L CA 1.793 56.663 54.840 0.050 0.000 0.752 337 L CB -0.068 42.027 42.059 0.061 0.000 0.899 337 L HN 0.362 nan 8.230 nan 0.000 0.433 338 E N -0.734 119.500 120.200 0.056 0.000 2.051 338 E HA -0.180 4.169 4.350 -0.001 0.000 0.189 338 E C 2.135 178.760 176.600 0.042 0.000 0.979 338 E CA 0.909 57.341 56.400 0.054 0.000 0.803 338 E CB -0.059 29.679 29.700 0.063 0.000 0.761 338 E HN 0.596 nan 8.360 nan 0.000 0.451 339 A N 1.057 123.898 122.820 0.036 0.000 1.930 339 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 339 A C 1.718 179.314 177.584 0.020 0.000 1.175 339 A CA 1.152 53.203 52.037 0.022 0.000 0.627 339 A CB -0.337 18.670 19.000 0.011 0.000 0.815 339 A HN 0.263 nan 8.150 nan 0.000 0.443 340 A N 0.390 123.223 122.820 0.022 0.000 3.026 340 A HA 0.533 4.852 4.320 -0.001 0.000 0.272 340 A C 0.580 178.179 177.584 0.026 0.000 1.782 340 A CA -0.228 51.822 52.037 0.021 0.000 1.451 340 A CB -0.458 18.553 19.000 0.020 0.000 1.081 340 A HN 0.526 nan 8.150 nan 0.000 0.611 341 R N 0.000 120.516 120.500 0.026 0.000 2.786 341 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 341 R CA 0.000 56.116 56.100 0.027 0.000 0.921 341 R CB 0.000 30.321 30.300 0.034 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535