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 2j58_1_B DATA FIRST_RESID 22 DATA SEQUENCE TIIPGQGLNS LRKNVVELPD SDYDLDKLVN VYPXTPGLID QLRPEPVIAR DATA SEQUENCE SNPQLDNLLK SYEYRIGVGD VLXVTVWDHP ELTTPAGQYR SASDTGNWVN DATA SEQUENCE SDGTIFYPYI GKVQVAGKTV SQVRQDITSR LTTYIESPQV DVSIAAFRSQ DATA SEQUENCE KVYVTGEVAN SGKQAITNIP LTVXDAINAA GGLAADADWR NVVLTHNGKD DATA SEQUENCE TKISLYALXQ KGDLTQNHLL YHGDILFIPS NDDLKVFVXG EVGKQSTLKX DATA SEQUENCE DRSGXTLAEA LGNAEGISQE XSDATGIFVV RQLKGDRTGK IADIYQLNAQ DATA SEQUENCE DASAXVLGTE FQLQPYDIVY VTTAPLVRWN RVISQLVPTI SGVHDXTETV DATA SEQUENCE RYIKR 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.699 174.700 -0.001 0.000 1.109 22 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 22 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 23 I N 1.506 122.075 120.570 -0.002 0.000 3.136 23 I HA 0.345 4.515 4.170 0.000 0.000 0.262 23 I C 0.362 176.477 176.117 -0.002 0.000 1.132 23 I CA 0.145 61.444 61.300 -0.002 0.000 1.450 23 I CB 0.326 38.325 38.000 -0.002 0.000 1.315 23 I HN 0.480 nan 8.210 nan 0.000 0.460 24 I N 3.420 123.988 120.570 -0.003 0.000 2.352 24 I HA 0.213 4.383 4.170 0.000 0.000 0.290 24 I C -2.109 174.006 176.117 -0.003 0.000 1.036 24 I CA -1.735 59.563 61.300 -0.004 0.000 1.336 24 I CB 0.164 38.161 38.000 -0.005 0.000 1.407 24 I HN -0.065 nan 8.210 nan 0.000 0.497 25 P HA 0.391 nan 4.420 nan 0.000 0.274 25 P C 0.375 177.674 177.300 -0.002 0.000 1.237 25 P CA 0.256 63.355 63.100 -0.002 0.000 0.793 25 P CB 0.740 32.439 31.700 -0.002 0.000 0.977 26 G N 0.671 109.471 108.800 -0.001 0.000 2.642 26 G HA2 -0.145 3.815 3.960 0.000 0.000 0.231 26 G HA3 -0.145 3.815 3.960 0.000 0.000 0.231 26 G C -1.152 173.747 174.900 -0.001 0.000 1.338 26 G CA -0.561 44.539 45.100 -0.001 0.000 0.883 26 G HN 0.656 nan 8.290 nan 0.000 0.570 27 Q N -0.825 118.974 119.800 -0.002 0.000 2.458 27 Q HA 0.662 5.002 4.340 0.000 0.000 0.282 27 Q C 0.274 176.273 176.000 -0.003 0.000 1.106 27 Q CA -0.420 55.382 55.803 -0.002 0.000 0.814 27 Q CB 2.207 30.944 28.738 -0.001 0.000 1.425 27 Q HN 1.276 nan 8.270 nan 0.000 0.437 28 G N 0.165 108.963 108.800 -0.003 0.000 2.766 28 G HA2 0.785 4.745 3.960 0.000 0.000 0.288 28 G HA3 0.785 4.745 3.960 0.000 0.000 0.288 28 G C -1.906 172.992 174.900 -0.003 0.000 1.408 28 G CA -0.549 44.549 45.100 -0.004 0.000 0.852 28 G HN 0.445 nan 8.290 nan 0.000 0.487 29 L N 1.331 122.552 121.223 -0.004 0.000 2.753 29 L HA 0.361 4.701 4.340 0.000 0.000 0.259 29 L C -1.369 175.499 176.870 -0.004 0.000 0.958 29 L CA -0.798 54.040 54.840 -0.004 0.000 0.955 29 L CB 1.663 43.720 42.059 -0.004 0.000 1.317 29 L HN 0.926 nan 8.230 nan 0.000 0.436 30 N N 0.565 119.262 118.700 -0.004 0.000 2.469 30 N HA 0.516 5.256 4.740 0.000 0.000 0.286 30 N C -0.083 175.425 175.510 -0.004 0.000 1.275 30 N CA -0.275 52.773 53.050 -0.004 0.000 0.790 30 N CB 1.902 40.386 38.487 -0.005 0.000 1.446 30 N HN 0.205 nan 8.380 nan 0.000 0.501 31 S N -0.759 114.939 115.700 -0.003 0.000 2.568 31 S HA 0.277 4.747 4.470 0.000 0.000 0.232 31 S C -0.131 174.467 174.600 -0.003 0.000 0.975 31 S CA -0.541 57.658 58.200 -0.003 0.000 0.949 31 S CB -0.508 62.691 63.200 -0.002 0.000 0.829 31 S HN 0.387 nan 8.310 nan 0.000 0.479 32 L N 2.644 123.865 121.223 -0.003 0.000 2.499 32 L HA 0.392 4.732 4.340 0.000 0.000 0.273 32 L C 1.449 178.318 176.870 -0.003 0.000 1.195 32 L CA 0.911 55.749 54.840 -0.003 0.000 0.882 32 L CB -0.423 41.634 42.059 -0.004 0.000 1.133 32 L HN 0.405 nan 8.230 nan 0.000 0.483 33 R N -0.188 120.310 120.500 -0.003 0.000 3.785 33 R HA -0.200 4.140 4.340 0.000 0.000 0.476 33 R C -0.020 176.279 176.300 -0.002 0.000 0.905 33 R CA 1.194 57.293 56.100 -0.002 0.000 1.412 33 R CB -1.093 29.205 30.300 -0.002 0.000 2.077 33 R HN 0.558 nan 8.270 nan 0.000 0.504 34 K N 1.317 121.716 120.400 -0.002 0.000 2.118 34 K HA 0.190 4.510 4.320 0.000 0.000 0.267 34 K C 0.018 176.617 176.600 -0.002 0.000 0.991 34 K CA -0.626 55.660 56.287 -0.002 0.000 0.916 34 K CB 0.790 33.289 32.500 -0.002 0.000 1.041 34 K HN -0.036 nan 8.250 nan 0.000 0.455 35 N N 1.795 120.494 118.700 -0.002 0.000 2.400 35 N HA 0.018 4.758 4.740 0.000 0.000 0.267 35 N C -1.136 174.373 175.510 -0.001 0.000 1.208 35 N CA -0.129 52.920 53.050 -0.001 0.000 0.951 35 N CB 0.389 38.875 38.487 -0.002 0.000 1.227 35 N HN 0.175 nan 8.380 nan 0.000 0.488 36 V N 4.615 124.528 119.914 -0.000 0.000 2.408 36 V HA 0.146 4.266 4.120 0.000 0.000 0.267 36 V C 0.232 176.327 176.094 0.002 0.000 1.047 36 V CA -0.785 61.516 62.300 0.001 0.000 0.937 36 V CB 0.976 32.800 31.823 0.002 0.000 0.999 36 V HN 0.353 nan 8.190 nan 0.000 0.472 37 V N 4.904 124.819 119.914 0.002 0.000 2.508 37 V HA 0.172 4.292 4.120 0.000 0.000 0.281 37 V C 0.629 176.725 176.094 0.004 0.000 1.041 37 V CA -0.322 61.979 62.300 0.001 0.000 1.016 37 V CB 1.141 32.963 31.823 -0.002 0.000 0.984 37 V HN 0.817 nan 8.190 nan 0.000 0.478 38 E N 4.714 124.916 120.200 0.004 0.000 2.259 38 E HA 0.404 4.754 4.350 0.000 0.000 0.281 38 E C -1.030 175.573 176.600 0.006 0.000 1.037 38 E CA -0.202 56.202 56.400 0.007 0.000 0.854 38 E CB 1.051 30.755 29.700 0.006 0.000 1.051 38 E HN 0.514 nan 8.360 nan 0.000 0.409 39 L N 4.952 126.180 121.223 0.009 0.000 2.330 39 L HA 0.336 4.676 4.340 0.000 0.000 0.271 39 L C -1.640 175.237 176.870 0.011 0.000 1.013 39 L CA -2.195 52.648 54.840 0.005 0.000 0.816 39 L CB 1.280 43.340 42.059 0.000 0.000 1.287 39 L HN 0.307 nan 8.230 nan 0.000 0.435 40 P HA -0.183 nan 4.420 nan 0.000 0.216 40 P C 0.213 177.526 177.300 0.023 0.000 1.150 40 P CA 1.304 64.410 63.100 0.010 0.000 0.843 40 P CB 0.052 31.754 31.700 0.003 0.000 0.787 41 D N -2.356 118.060 120.400 0.026 0.000 2.643 41 D HA 0.111 4.751 4.640 0.000 0.000 0.244 41 D C 0.850 177.219 176.300 0.114 0.000 1.257 41 D CA -0.164 53.874 54.000 0.063 0.000 0.831 41 D CB -0.572 40.252 40.800 0.039 0.000 1.043 41 D HN -0.083 nan 8.370 nan 0.000 0.488 42 S N 1.137 116.887 115.700 0.082 0.000 2.387 42 S HA -0.192 4.279 4.470 0.000 0.000 0.230 42 S C 1.190 175.864 174.600 0.123 0.000 1.035 42 S CA 1.626 59.886 58.200 0.100 0.000 1.014 42 S CB -0.218 63.013 63.200 0.051 0.000 0.836 42 S HN 0.614 nan 8.310 nan 0.000 0.466 43 D N 0.665 121.117 120.400 0.085 0.000 2.325 43 D HA -0.037 4.603 4.640 0.000 0.000 0.234 43 D C 0.349 176.666 176.300 0.028 0.000 1.122 43 D CA -0.576 53.444 54.000 0.034 0.000 0.850 43 D CB -1.175 39.634 40.800 0.015 0.000 0.921 43 D HN 0.598 nan 8.370 nan 0.000 0.513 44 Y N 0.053 120.343 120.300 -0.016 0.000 2.702 44 Y HA 0.271 4.822 4.550 0.000 0.000 0.336 44 Y C -0.135 175.753 175.900 -0.020 0.000 1.235 44 Y CA -0.822 57.268 58.100 -0.017 0.000 1.492 44 Y CB 0.604 39.053 38.460 -0.017 0.000 1.308 44 Y HN -0.212 nan 8.280 nan 0.000 0.589 45 D N 5.737 126.058 120.400 -0.131 0.000 2.473 45 D HA 0.053 4.693 4.640 0.000 0.000 0.226 45 D C 0.478 176.705 176.300 -0.122 0.000 1.089 45 D CA -0.481 53.396 54.000 -0.205 0.000 0.883 45 D CB 1.053 41.801 40.800 -0.086 0.000 1.029 45 D HN 0.781 nan 8.370 nan 0.000 0.517 46 L N 4.183 125.253 121.223 -0.254 0.000 2.013 46 L HA -0.165 4.175 4.340 0.000 0.000 0.212 46 L C 1.320 178.185 176.870 -0.008 0.000 1.073 46 L CA 1.984 56.816 54.840 -0.012 0.000 0.753 46 L CB -0.279 41.754 42.059 -0.044 0.000 0.890 46 L HN 0.337 nan 8.230 nan 0.000 0.432 47 D N -0.443 119.923 120.400 -0.056 0.000 2.182 47 D HA -0.155 4.485 4.640 0.000 0.000 0.201 47 D C 1.860 178.145 176.300 -0.025 0.000 0.986 47 D CA 0.933 54.907 54.000 -0.044 0.000 0.847 47 D CB -0.053 40.714 40.800 -0.054 0.000 0.942 47 D HN 0.322 nan 8.370 nan 0.000 0.467 48 K N 0.158 120.548 120.400 -0.016 0.000 2.459 48 K HA 0.122 4.442 4.320 0.000 0.000 0.193 48 K C 1.594 178.202 176.600 0.013 0.000 1.030 48 K CA 0.047 56.332 56.287 -0.004 0.000 1.026 48 K CB 0.163 32.662 32.500 -0.003 0.000 0.809 48 K HN 0.261 nan 8.250 nan 0.000 0.504 49 L N 0.914 122.156 121.223 0.031 0.000 2.769 49 L HA 0.150 4.490 4.340 0.000 0.000 0.240 49 L C 0.140 177.029 176.870 0.031 0.000 1.163 49 L CA -0.364 54.502 54.840 0.045 0.000 0.962 49 L CB 0.564 42.676 42.059 0.089 0.000 1.258 49 L HN -0.199 nan 8.230 nan 0.000 0.513 50 V N -4.250 115.671 119.914 0.012 0.000 2.962 50 V HA 0.606 4.726 4.120 0.000 0.000 0.313 50 V C -0.911 175.171 176.094 -0.019 0.000 1.099 50 V CA -0.826 61.476 62.300 0.004 0.000 0.971 50 V CB 2.275 34.095 31.823 -0.005 0.000 1.028 50 V HN 0.003 nan 8.190 nan 0.000 0.430 51 N N 1.513 120.203 118.700 -0.017 0.000 2.399 51 N HA 0.675 5.415 4.740 0.000 0.000 0.295 51 N C -0.982 174.466 175.510 -0.104 0.000 1.048 51 N CA -0.301 52.695 53.050 -0.090 0.000 0.886 51 N CB 2.140 40.590 38.487 -0.063 0.000 1.185 51 N HN 0.693 nan 8.380 nan 0.000 0.487 52 V N 3.034 122.844 119.914 -0.175 0.000 2.398 52 V HA 0.377 4.497 4.120 0.000 0.000 0.286 52 V C -0.867 175.100 176.094 -0.211 0.000 1.026 52 V CA -0.596 61.653 62.300 -0.085 0.000 0.868 52 V CB 0.287 32.111 31.823 0.002 0.000 0.982 52 V HN 0.496 nan 8.190 nan 0.000 0.443 53 Y N 6.300 126.572 120.300 -0.046 0.000 2.352 53 Y HA 0.511 5.061 4.550 0.000 0.000 0.339 53 Y C -1.833 174.121 175.900 0.089 0.000 0.992 53 Y CA -2.341 55.780 58.100 0.034 0.000 1.100 53 Y CB 2.042 40.553 38.460 0.086 0.000 1.192 53 Y HN 0.469 nan 8.280 nan 0.000 0.458 57 P HA -0.009 nan 4.420 nan 0.000 0.215 57 P C 1.851 179.178 177.300 0.045 0.000 1.157 57 P CA 2.000 65.125 63.100 0.042 0.000 0.874 57 P CB -0.507 31.211 31.700 0.030 0.000 0.790 58 G N -0.127 108.703 108.800 0.051 0.000 2.440 58 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 58 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 58 G C 1.517 176.455 174.900 0.064 0.000 1.154 58 G CA 0.776 45.908 45.100 0.053 0.000 0.767 58 G HN 0.242 nan 8.290 nan 0.000 0.552 59 L N 0.509 121.787 121.223 0.092 0.000 2.012 59 L HA -0.085 4.255 4.340 0.000 0.000 0.210 59 L C 2.606 179.517 176.870 0.068 0.000 1.073 59 L CA 1.430 56.335 54.840 0.108 0.000 0.748 59 L CB -0.315 41.851 42.059 0.177 0.000 0.891 59 L HN 0.092 nan 8.230 nan 0.000 0.431 60 I N 0.075 120.689 120.570 0.074 0.000 2.151 60 I HA -0.314 3.856 4.170 0.000 0.000 0.243 60 I C 2.260 178.374 176.117 -0.004 0.000 1.080 60 I CA 1.428 62.753 61.300 0.042 0.000 1.339 60 I CB -1.571 36.461 38.000 0.053 0.000 1.039 60 I HN 0.354 nan 8.210 nan 0.000 0.409 61 D N 0.016 120.422 120.400 0.010 0.000 2.117 61 D HA -0.211 4.429 4.640 0.000 0.000 0.197 61 D C 2.189 178.483 176.300 -0.011 0.000 0.987 61 D CA 0.967 54.966 54.000 -0.001 0.000 0.829 61 D CB -0.247 40.559 40.800 0.010 0.000 0.961 61 D HN 0.422 nan 8.370 nan 0.000 0.460 62 Q N -0.140 119.659 119.800 -0.002 0.000 2.096 62 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 62 Q C 2.113 178.087 176.000 -0.043 0.000 0.982 62 Q CA 0.905 56.703 55.803 -0.009 0.000 0.850 62 Q CB -0.018 28.727 28.738 0.013 0.000 0.901 62 Q HN 0.290 nan 8.270 nan 0.000 0.422 63 L N 0.069 121.246 121.223 -0.077 0.000 2.554 63 L HA 0.072 4.412 4.340 0.000 0.000 0.226 63 L C 0.967 177.746 176.870 -0.150 0.000 1.137 63 L CA -0.119 54.633 54.840 -0.146 0.000 0.863 63 L CB -0.045 41.856 42.059 -0.263 0.000 0.985 63 L HN 0.056 nan 8.230 nan 0.000 0.451 64 R N 2.119 122.556 120.500 -0.105 0.000 2.522 64 R HA 0.080 4.420 4.340 0.000 0.000 0.284 64 R C -1.978 174.273 176.300 -0.081 0.000 1.032 64 R CA -1.397 54.647 56.100 -0.094 0.000 1.049 64 R CB 0.378 30.644 30.300 -0.058 0.000 0.956 64 R HN -0.088 nan 8.270 nan 0.000 0.422 65 P HA -0.020 nan 4.420 nan 0.000 0.268 65 P C -0.863 176.414 177.300 -0.038 0.000 1.205 65 P CA 0.060 63.120 63.100 -0.066 0.000 0.771 65 P CB 0.532 32.188 31.700 -0.073 0.000 0.858 66 E N 2.781 122.964 120.200 -0.029 0.000 2.442 66 E HA 0.087 4.437 4.350 0.000 0.000 0.262 66 E C -1.873 174.723 176.600 -0.007 0.000 1.004 66 E CA -1.093 55.297 56.400 -0.017 0.000 0.928 66 E CB -0.821 28.870 29.700 -0.015 0.000 0.937 66 E HN 0.377 nan 8.360 nan 0.000 0.446 67 P HA 0.086 nan 4.420 nan 0.000 0.275 67 P C -0.634 176.666 177.300 0.000 0.000 1.227 67 P CA -0.317 62.786 63.100 0.005 0.000 0.781 67 P CB 0.573 32.272 31.700 -0.001 0.000 0.906 68 V N 4.549 124.467 119.914 0.007 0.000 2.406 68 V HA 0.272 4.392 4.120 0.000 0.000 0.272 68 V C 0.721 176.784 176.094 -0.051 0.000 1.043 68 V CA -0.310 61.975 62.300 -0.025 0.000 0.915 68 V CB 0.204 32.004 31.823 -0.038 0.000 0.988 68 V HN 0.427 nan 8.190 nan 0.000 0.466 69 I N 2.159 122.698 120.570 -0.052 0.000 2.947 69 I HA 0.930 5.100 4.170 0.000 0.000 0.314 69 I C 0.398 176.474 176.117 -0.068 0.000 1.028 69 I CA -1.033 60.234 61.300 -0.054 0.000 1.077 69 I CB 1.786 39.763 38.000 -0.038 0.000 1.274 69 I HN 0.544 nan 8.210 nan 0.000 0.485 70 A N 3.635 126.416 122.820 -0.064 0.000 2.450 70 A HA 0.525 4.845 4.320 0.000 0.000 0.255 70 A C -0.003 177.547 177.584 -0.057 0.000 1.096 70 A CA -0.222 51.775 52.037 -0.067 0.000 0.778 70 A CB 0.086 19.051 19.000 -0.059 0.000 1.031 70 A HN 0.813 nan 8.150 nan 0.000 0.494 71 R N 1.335 121.798 120.500 -0.062 0.000 2.673 71 R HA 0.469 4.809 4.340 0.000 0.000 0.281 71 R C -0.308 175.957 176.300 -0.058 0.000 0.991 71 R CA -0.391 55.676 56.100 -0.054 0.000 0.896 71 R CB 2.284 32.550 30.300 -0.055 0.000 1.201 71 R HN 0.912 nan 8.270 nan 0.000 0.457 72 S N 0.874 116.543 115.700 -0.050 0.000 2.669 72 S HA 0.280 4.750 4.470 0.000 0.000 0.270 72 S C 0.065 174.631 174.600 -0.057 0.000 1.225 72 S CA -0.733 57.435 58.200 -0.052 0.000 0.991 72 S CB 1.201 64.376 63.200 -0.042 0.000 0.987 72 S HN 0.593 nan 8.310 nan 0.000 0.552 73 N N 1.440 120.102 118.700 -0.063 0.000 2.851 73 N HA 0.356 5.096 4.740 0.000 0.000 0.248 73 N C -2.041 173.436 175.510 -0.054 0.000 1.221 73 N CA -2.341 50.666 53.050 -0.071 0.000 0.847 73 N CB 1.092 39.516 38.487 -0.105 0.000 1.150 73 N HN 0.311 nan 8.380 nan 0.000 0.507 74 P HA -0.207 nan 4.420 nan 0.000 0.216 74 P C 1.241 178.529 177.300 -0.021 0.000 1.150 74 P CA 1.088 64.172 63.100 -0.027 0.000 0.837 74 P CB 0.514 32.203 31.700 -0.020 0.000 0.786 75 Q N -0.254 119.533 119.800 -0.021 0.000 2.050 75 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 75 Q C 2.137 178.132 176.000 -0.008 0.000 0.980 75 Q CA 1.355 57.153 55.803 -0.009 0.000 0.840 75 Q CB -0.652 28.083 28.738 -0.005 0.000 0.898 75 Q HN 0.092 nan 8.270 nan 0.000 0.424 76 L N 1.643 122.845 121.223 -0.034 0.000 2.083 76 L HA -0.156 4.184 4.340 0.000 0.000 0.209 76 L C 1.571 178.423 176.870 -0.030 0.000 1.083 76 L CA 2.038 56.854 54.840 -0.041 0.000 0.752 76 L CB -0.609 41.397 42.059 -0.088 0.000 0.899 76 L HN 0.173 nan 8.230 nan 0.000 0.433 77 D N -0.495 119.887 120.400 -0.031 0.000 2.178 77 D HA -0.142 4.498 4.640 0.000 0.000 0.202 77 D C 1.833 178.130 176.300 -0.003 0.000 0.974 77 D CA 0.883 54.869 54.000 -0.024 0.000 0.841 77 D CB -0.166 40.619 40.800 -0.026 0.000 0.953 77 D HN 0.429 nan 8.370 nan 0.000 0.478 78 N N 0.411 119.115 118.700 0.005 0.000 2.171 78 N HA -0.089 4.651 4.740 0.000 0.000 0.184 78 N C 1.830 177.365 175.510 0.042 0.000 1.021 78 N CA 0.245 53.307 53.050 0.021 0.000 0.854 78 N CB -0.259 38.239 38.487 0.019 0.000 0.994 78 N HN 0.110 nan 8.380 nan 0.000 0.426 79 L N 1.528 122.780 121.223 0.049 0.000 2.042 79 L HA -0.054 4.286 4.340 0.000 0.000 0.210 79 L C 2.226 179.160 176.870 0.107 0.000 1.076 79 L CA 1.151 56.044 54.840 0.087 0.000 0.749 79 L CB -1.059 41.053 42.059 0.089 0.000 0.893 79 L HN 0.166 nan 8.230 nan 0.000 0.432 80 L N -1.138 120.114 121.223 0.049 0.000 2.191 80 L HA -0.233 4.107 4.340 0.000 0.000 0.212 80 L C 2.405 179.322 176.870 0.078 0.000 1.103 80 L CA 1.064 55.923 54.840 0.030 0.000 0.769 80 L CB -0.425 41.610 42.059 -0.041 0.000 0.908 80 L HN 0.262 nan 8.230 nan 0.000 0.438 81 K N -0.059 120.379 120.400 0.063 0.000 2.296 81 K HA -0.054 4.266 4.320 0.000 0.000 0.200 81 K C 1.538 178.184 176.600 0.077 0.000 1.048 81 K CA 1.067 57.388 56.287 0.057 0.000 0.966 81 K CB 0.253 32.773 32.500 0.034 0.000 0.754 81 K HN 0.270 nan 8.250 nan 0.000 0.466 82 S N -0.853 114.905 115.700 0.097 0.000 2.664 82 S HA 0.101 4.571 4.470 0.000 0.000 0.245 82 S C -0.227 174.437 174.600 0.107 0.000 1.019 82 S CA -0.877 57.373 58.200 0.084 0.000 0.996 82 S CB -0.337 62.898 63.200 0.060 0.000 0.878 82 S HN 0.230 nan 8.310 nan 0.000 0.493 83 Y N 2.696 123.015 120.300 0.030 0.000 2.597 83 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 83 Y C 0.278 176.212 175.900 0.057 0.000 1.216 83 Y CA 0.548 58.670 58.100 0.037 0.000 1.463 83 Y CB 0.385 38.852 38.460 0.012 0.000 1.303 83 Y HN 0.377 nan 8.280 nan 0.000 0.576 84 E N 4.687 124.435 120.200 -0.754 0.000 2.321 84 E HA 0.097 4.447 4.350 0.000 0.000 0.278 84 E C -2.086 174.199 176.600 -0.526 0.000 0.902 84 E CA -0.977 55.170 56.400 -0.421 0.000 0.758 84 E CB 1.704 31.292 29.700 -0.187 0.000 1.213 84 E HN 0.623 nan 8.360 nan 0.000 0.426 85 Y N 2.725 122.849 120.300 -0.295 0.000 2.308 85 Y HA 0.376 4.926 4.550 0.000 0.000 0.329 85 Y C -0.538 175.348 175.900 -0.025 0.000 1.111 85 Y CA -0.250 57.783 58.100 -0.112 0.000 1.179 85 Y CB 0.742 39.257 38.460 0.092 0.000 1.201 85 Y HN 0.359 nan 8.280 nan 0.000 0.483 86 R N 7.087 127.167 120.500 -0.700 0.000 2.437 86 R HA 0.419 4.759 4.340 0.000 0.000 0.310 86 R C -0.756 175.130 176.300 -0.690 0.000 0.955 86 R CA -0.880 54.922 56.100 -0.497 0.000 0.851 86 R CB 1.450 31.590 30.300 -0.266 0.000 1.161 86 R HN 0.747 nan 8.270 nan 0.000 0.446 87 I N 1.742 122.132 120.570 -0.299 0.000 2.880 87 I HA -0.037 4.133 4.170 0.000 0.000 0.296 87 I C 1.108 177.155 176.117 -0.118 0.000 1.220 87 I CA 0.831 62.071 61.300 -0.100 0.000 1.435 87 I CB 0.350 38.360 38.000 0.016 0.000 1.339 87 I HN 0.700 nan 8.210 nan 0.000 0.583 88 G N 4.331 113.114 108.800 -0.029 0.000 2.605 88 G HA2 0.526 4.486 3.960 0.000 0.000 0.296 88 G HA3 0.526 4.486 3.960 0.000 0.000 0.296 88 G C -0.942 173.955 174.900 -0.005 0.000 1.304 88 G CA -0.686 44.392 45.100 -0.035 0.000 0.941 88 G HN 0.368 nan 8.290 nan 0.000 0.475 89 V N 1.059 120.964 119.914 -0.015 0.000 2.584 89 V HA 0.342 4.462 4.120 0.000 0.000 0.303 89 V C 1.676 177.756 176.094 -0.023 0.000 1.035 89 V CA 2.329 64.627 62.300 -0.004 0.000 1.172 89 V CB 0.336 32.158 31.823 -0.001 0.000 0.896 89 V HN 2.008 nan 8.190 nan 0.000 0.486 90 G N 3.881 112.653 108.800 -0.047 0.000 2.284 90 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 90 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 90 G C 0.008 174.784 174.900 -0.206 0.000 1.009 90 G CA -0.033 44.980 45.100 -0.145 0.000 0.625 90 G HN 0.658 nan 8.290 nan 0.000 0.501 91 D N 0.563 120.903 120.400 -0.100 0.000 2.443 91 D HA 0.398 5.038 4.640 0.000 0.000 0.234 91 D C 0.595 176.797 176.300 -0.164 0.000 1.172 91 D CA 0.515 54.446 54.000 -0.115 0.000 0.878 91 D CB 1.440 42.223 40.800 -0.028 0.000 1.204 91 D HN 0.342 nan 8.370 nan 0.000 0.453 92 V N 2.633 122.433 119.914 -0.190 0.000 2.417 92 V HA 0.242 4.362 4.120 0.000 0.000 0.291 92 V C 0.287 176.332 176.094 -0.081 0.000 1.024 92 V CA -0.856 61.381 62.300 -0.104 0.000 0.861 92 V CB 1.381 33.141 31.823 -0.105 0.000 0.985 92 V HN 0.280 nan 8.190 nan 0.000 0.436 96 T N 4.167 118.662 114.554 -0.098 0.000 2.767 96 T HA 0.628 4.978 4.350 0.000 0.000 0.284 96 T C -0.224 174.370 174.700 -0.176 0.000 0.973 96 T CA -0.491 61.457 62.100 -0.253 0.000 0.996 96 T CB 1.687 70.203 68.868 -0.587 0.000 0.927 96 T HN 0.434 nan 8.240 nan 0.000 0.456 97 V N 4.191 124.050 119.914 -0.091 0.000 2.304 97 V HA 0.262 4.382 4.120 0.000 0.000 0.278 97 V C -0.028 176.145 176.094 0.130 0.000 1.018 97 V CA -1.281 61.082 62.300 0.104 0.000 0.814 97 V CB 0.673 32.603 31.823 0.178 0.000 1.021 97 V HN 0.837 nan 8.190 nan 0.000 0.440 98 W N 3.559 124.930 121.300 0.119 0.000 2.231 98 W HA 0.086 4.746 4.660 -0.000 0.000 0.341 98 W C 1.080 177.661 176.519 0.102 0.000 1.298 98 W CA 0.465 57.864 57.345 0.090 0.000 1.266 98 W CB 0.362 29.858 29.460 0.060 0.000 1.172 98 W HN 0.787 nan 8.180 nan 0.000 0.568 99 D N 0.345 120.859 120.400 0.189 0.000 3.028 99 D HA -0.204 4.436 4.640 0.000 0.000 0.207 99 D C 0.050 176.136 176.300 -0.357 0.000 1.100 99 D CA 1.192 55.160 54.000 -0.053 0.000 0.995 99 D CB -1.254 39.504 40.800 -0.070 0.000 1.108 99 D HN 0.523 nan 8.370 nan 0.000 0.421 100 H N -1.559 117.552 119.070 0.070 0.000 2.429 100 H HA 0.201 4.757 4.556 0.000 0.000 0.231 100 H C -1.905 173.441 175.328 0.029 0.000 1.416 100 H CA -1.085 54.997 56.048 0.055 0.000 1.443 100 H CB 1.362 31.171 29.762 0.078 0.000 1.591 100 H HN 0.023 nan 8.280 nan 0.000 0.507 101 P HA -0.161 nan 4.420 nan 0.000 0.222 101 P C 1.744 179.073 177.300 0.048 0.000 1.147 101 P CA 0.921 64.038 63.100 0.029 0.000 0.790 101 P CB 0.406 32.111 31.700 0.008 0.000 0.780 102 E N 0.310 120.557 120.200 0.078 0.000 2.268 102 E HA -0.126 4.224 4.350 0.000 0.000 0.195 102 E C 1.585 178.227 176.600 0.069 0.000 0.995 102 E CA 1.100 57.544 56.400 0.074 0.000 0.836 102 E CB -0.901 28.858 29.700 0.098 0.000 0.763 102 E HN 0.294 nan 8.360 nan 0.000 0.491 103 L N 0.393 121.678 121.223 0.102 0.000 2.286 103 L HA 0.041 4.381 4.340 0.000 0.000 0.203 103 L C 2.491 179.399 176.870 0.065 0.000 1.068 103 L CA 1.136 56.023 54.840 0.078 0.000 0.811 103 L CB -0.333 41.822 42.059 0.160 0.000 0.989 103 L HN 0.047 nan 8.230 nan 0.000 0.467 104 T N -0.820 113.771 114.554 0.061 0.000 2.777 104 T HA -0.097 4.253 4.350 0.000 0.000 0.266 104 T C 1.012 175.712 174.700 0.001 0.000 1.040 104 T CA 1.746 63.853 62.100 0.013 0.000 1.141 104 T CB -0.229 68.605 68.868 -0.056 0.000 0.868 104 T HN 0.378 nan 8.240 nan 0.000 0.444 105 T N -0.287 114.269 114.554 0.003 0.000 3.504 105 T HA 0.324 4.674 4.350 0.000 0.000 0.286 105 T C -2.188 172.515 174.700 0.005 0.000 1.530 105 T CA -1.340 60.761 62.100 0.002 0.000 1.652 105 T CB 1.396 70.263 68.868 -0.002 0.000 0.895 105 T HN 0.065 nan 8.240 nan 0.000 0.674 106 P HA 0.070 nan 4.420 nan 0.000 0.221 106 P C 1.081 178.377 177.300 -0.008 0.000 1.150 106 P CA 0.608 63.701 63.100 -0.011 0.000 0.800 106 P CB 0.055 31.735 31.700 -0.035 0.000 0.787 107 A N -0.710 122.109 122.820 -0.002 0.000 2.460 107 A HA 0.578 4.898 4.320 0.000 0.000 0.258 107 A C 0.965 178.562 177.584 0.021 0.000 1.300 107 A CA 0.278 52.317 52.037 0.004 0.000 0.913 107 A CB -0.738 18.264 19.000 0.004 0.000 1.031 107 A HN 0.372 nan 8.150 nan 0.000 0.512 108 G N -0.918 107.895 108.800 0.022 0.000 2.728 108 G HA2 -0.149 3.811 3.960 0.000 0.000 0.294 108 G HA3 -0.149 3.811 3.960 0.000 0.000 0.294 108 G C -0.076 174.853 174.900 0.048 0.000 1.342 108 G CA 0.046 45.167 45.100 0.036 0.000 0.866 108 G HN 0.250 nan 8.290 nan 0.000 0.534 109 Q N -1.255 118.587 119.800 0.069 0.000 2.319 109 Q HA 0.331 4.671 4.340 0.000 0.000 0.209 109 Q C 1.721 177.774 176.000 0.089 0.000 0.884 109 Q CA 0.762 56.602 55.803 0.061 0.000 0.938 109 Q CB 0.307 29.077 28.738 0.054 0.000 1.098 109 Q HN 0.596 nan 8.270 nan 0.000 0.517 110 Y N 0.409 120.708 120.300 -0.002 0.000 2.343 110 Y HA 0.198 4.748 4.550 0.000 0.000 0.294 110 Y C 0.326 176.229 175.900 0.004 0.000 1.122 110 Y CA 0.303 58.404 58.100 0.001 0.000 1.173 110 Y CB 0.552 39.013 38.460 0.001 0.000 1.077 110 Y HN -0.162 nan 8.280 nan 0.000 0.542 111 R N 1.086 121.641 120.500 0.092 0.000 2.643 111 R HA 0.140 4.480 4.340 0.000 0.000 0.270 111 R C 0.578 176.858 176.300 -0.034 0.000 1.061 111 R CA 0.391 56.508 56.100 0.027 0.000 1.107 111 R CB 0.401 30.739 30.300 0.063 0.000 0.999 111 R HN 0.289 nan 8.270 nan 0.000 0.460 112 S N 1.217 116.892 115.700 -0.041 0.000 2.593 112 S HA 0.123 4.593 4.470 0.000 0.000 0.269 112 S C 1.307 175.902 174.600 -0.007 0.000 1.334 112 S CA -0.229 57.947 58.200 -0.041 0.000 1.015 112 S CB 1.596 64.775 63.200 -0.035 0.000 0.912 112 S HN 0.692 nan 8.310 nan 0.000 0.541 113 A N 2.244 125.056 122.820 -0.013 0.000 1.940 113 A HA -0.070 4.250 4.320 0.000 0.000 0.219 113 A C 2.389 179.987 177.584 0.022 0.000 1.176 113 A CA 2.002 54.039 52.037 -0.000 0.000 0.631 113 A CB -1.613 17.377 19.000 -0.018 0.000 0.814 113 A HN 1.281 nan 8.150 nan 0.000 0.446 114 S N -0.049 115.660 115.700 0.017 0.000 2.428 114 S HA -0.110 4.360 4.470 0.000 0.000 0.230 114 S C 1.128 175.790 174.600 0.104 0.000 1.014 114 S CA 1.189 59.409 58.200 0.034 0.000 0.957 114 S CB -0.312 62.890 63.200 0.003 0.000 0.784 114 S HN 0.526 nan 8.310 nan 0.000 0.499 115 D N 1.787 122.241 120.400 0.089 0.000 2.289 115 D HA 0.043 4.683 4.640 0.000 0.000 0.207 115 D C 1.686 178.052 176.300 0.109 0.000 0.966 115 D CA 1.514 55.584 54.000 0.116 0.000 0.868 115 D CB -0.055 40.790 40.800 0.075 0.000 0.943 115 D HN 0.709 nan 8.370 nan 0.000 0.514 116 T N -3.043 111.562 114.554 0.084 0.000 3.091 116 T HA 0.405 4.755 4.350 0.000 0.000 0.277 116 T C 0.942 175.687 174.700 0.074 0.000 0.996 116 T CA -0.394 61.741 62.100 0.058 0.000 0.897 116 T CB 0.635 69.522 68.868 0.032 0.000 1.109 116 T HN -0.021 nan 8.240 nan 0.000 0.534 117 G N 1.273 110.147 108.800 0.123 0.000 2.543 117 G HA2 0.513 4.473 3.960 0.000 0.000 0.290 117 G HA3 0.513 4.473 3.960 0.000 0.000 0.290 117 G C -0.780 174.246 174.900 0.209 0.000 1.310 117 G CA -1.095 44.085 45.100 0.134 0.000 1.025 117 G HN 0.432 nan 8.290 nan 0.000 0.502 118 N N -0.196 118.627 118.700 0.205 0.000 2.414 118 N HA 0.239 4.979 4.740 0.000 0.000 0.256 118 N C -0.981 174.730 175.510 0.335 0.000 1.029 118 N CA -0.395 52.801 53.050 0.245 0.000 0.948 118 N CB 0.951 39.568 38.487 0.218 0.000 1.102 118 N HN 0.396 nan 8.380 nan 0.000 0.496 119 W N 1.879 123.205 121.300 0.043 0.000 2.216 119 W HA 0.204 4.864 4.660 -0.000 0.000 0.326 119 W C -0.100 176.444 176.519 0.041 0.000 1.319 119 W CA -0.859 56.505 57.345 0.031 0.000 1.213 119 W CB 0.274 29.749 29.460 0.025 0.000 1.171 119 W HN 0.116 nan 8.180 nan 0.000 0.557 120 V N 5.529 125.557 119.914 0.191 0.000 2.427 120 V HA 0.036 4.156 4.120 0.000 0.000 0.268 120 V C 0.437 176.617 176.094 0.143 0.000 1.046 120 V CA -0.632 61.745 62.300 0.128 0.000 0.970 120 V CB -0.701 31.156 31.823 0.057 0.000 1.001 120 V HN 0.480 nan 8.190 nan 0.000 0.476 121 N N 2.424 121.215 118.700 0.151 0.000 2.379 121 N HA 0.125 4.865 4.740 0.000 0.000 0.260 121 N C 1.520 177.085 175.510 0.091 0.000 1.254 121 N CA 0.285 53.421 53.050 0.143 0.000 0.958 121 N CB 0.522 39.087 38.487 0.130 0.000 1.208 121 N HN 0.726 nan 8.380 nan 0.000 0.532 122 S N -0.107 115.641 115.700 0.081 0.000 2.440 122 S HA -0.189 4.281 4.470 0.000 0.000 0.238 122 S C 1.019 175.644 174.600 0.040 0.000 1.010 122 S CA 1.501 59.733 58.200 0.053 0.000 0.972 122 S CB -0.382 62.847 63.200 0.049 0.000 0.774 122 S HN 0.750 nan 8.310 nan 0.000 0.501 123 D N 0.237 120.664 120.400 0.045 0.000 2.328 123 D HA 0.234 4.874 4.640 0.000 0.000 0.226 123 D C 1.365 177.685 176.300 0.034 0.000 1.066 123 D CA 0.561 54.583 54.000 0.036 0.000 0.861 123 D CB -0.746 40.077 40.800 0.039 0.000 0.912 123 D HN 0.635 nan 8.370 nan 0.000 0.521 124 G N 0.105 108.927 108.800 0.037 0.000 2.143 124 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 124 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 124 G C 0.374 175.298 174.900 0.040 0.000 0.981 124 G CA 0.617 45.734 45.100 0.029 0.000 0.665 124 G HN 0.846 nan 8.290 nan 0.000 0.528 125 T N -1.348 113.242 114.554 0.059 0.000 2.940 125 T HA 0.790 5.140 4.350 0.000 0.000 0.288 125 T C 0.398 175.160 174.700 0.104 0.000 1.033 125 T CA -0.418 61.725 62.100 0.072 0.000 1.033 125 T CB 2.493 71.407 68.868 0.076 0.000 1.079 125 T HN 1.304 nan 8.240 nan 0.000 0.496 126 I N -0.903 119.735 120.570 0.112 0.000 2.822 126 I HA 0.804 4.974 4.170 0.000 0.000 0.312 126 I C -0.746 175.485 176.117 0.190 0.000 1.011 126 I CA -1.517 59.879 61.300 0.160 0.000 1.105 126 I CB 1.373 39.465 38.000 0.153 0.000 1.291 126 I HN 0.648 nan 8.210 nan 0.000 0.474 127 F N 3.948 123.943 119.950 0.075 0.000 2.408 127 F HA 0.533 5.060 4.527 0.000 0.000 0.344 127 F C -1.354 174.502 175.800 0.093 0.000 1.112 127 F CA -0.434 57.596 58.000 0.049 0.000 1.096 127 F CB 0.887 39.877 39.000 -0.016 0.000 1.129 127 F HN 0.482 nan 8.300 nan 0.000 0.486 128 Y N 7.860 127.629 120.300 -0.886 0.000 2.425 128 Y HA 0.487 5.037 4.550 0.000 0.000 0.344 128 Y C -2.380 172.905 175.900 -1.026 0.000 0.969 128 Y CA -2.822 54.869 58.100 -0.682 0.000 1.052 128 Y CB 1.666 39.950 38.460 -0.293 0.000 1.215 128 Y HN 0.468 nan 8.280 nan 0.000 0.451 129 P HA -0.041 nan 4.420 nan 0.000 0.265 129 P C -0.696 176.238 177.300 -0.609 0.000 1.187 129 P CA 1.097 63.653 63.100 -0.905 0.000 0.766 129 P CB 0.699 31.866 31.700 -0.889 0.000 0.820 130 Y N 0.126 120.182 120.300 -0.406 0.000 2.786 130 Y HA -0.329 4.221 4.550 0.000 0.000 0.482 130 Y C 1.904 177.547 175.900 -0.429 0.000 1.231 130 Y CA 1.791 59.513 58.100 -0.630 0.000 2.675 130 Y CB -2.538 35.336 38.460 -0.976 0.000 0.944 130 Y HN 0.445 nan 8.280 nan 0.000 0.535 131 I N -1.790 118.753 120.570 -0.044 0.000 3.228 131 I HA 0.569 4.739 4.170 0.000 0.000 0.279 131 I C 1.645 177.761 176.117 -0.001 0.000 1.221 131 I CA 0.904 62.273 61.300 0.115 0.000 1.458 131 I CB -0.045 38.060 38.000 0.175 0.000 1.105 131 I HN 0.645 nan 8.210 nan 0.000 0.445 132 G N 2.155 110.831 108.800 -0.207 0.000 2.498 132 G HA2 -0.239 3.721 3.960 0.000 0.000 0.251 132 G HA3 -0.239 3.721 3.960 0.000 0.000 0.251 132 G C -0.457 174.363 174.900 -0.134 0.000 1.170 132 G CA -0.121 44.871 45.100 -0.181 0.000 0.944 132 G HN 0.431 nan 8.290 nan 0.000 0.567 133 K N 0.205 120.634 120.400 0.048 0.000 2.339 133 K HA 0.498 4.818 4.320 0.000 0.000 0.286 133 K C -0.361 176.265 176.600 0.043 0.000 1.050 133 K CA -0.245 56.090 56.287 0.080 0.000 0.956 133 K CB 1.748 34.315 32.500 0.112 0.000 0.990 133 K HN 0.429 nan 8.250 nan 0.000 0.475 134 V N 3.367 123.305 119.914 0.040 0.000 2.409 134 V HA 0.073 4.193 4.120 0.000 0.000 0.291 134 V C -0.224 175.889 176.094 0.031 0.000 1.020 134 V CA -0.941 61.373 62.300 0.024 0.000 0.848 134 V CB 1.322 33.145 31.823 0.000 0.000 0.990 134 V HN 0.669 nan 8.190 nan 0.000 0.430 135 Q N 4.038 123.852 119.800 0.024 0.000 2.271 135 Q HA 0.247 4.587 4.340 0.000 0.000 0.273 135 Q C 0.299 176.307 176.000 0.012 0.000 1.051 135 Q CA 0.550 56.366 55.803 0.021 0.000 0.901 135 Q CB 1.285 30.032 28.738 0.015 0.000 1.174 135 Q HN 0.775 nan 8.270 nan 0.000 0.385 136 V N 1.061 120.984 119.914 0.015 0.000 3.480 136 V HA 0.590 4.710 4.120 0.000 0.000 0.263 136 V C 0.662 176.754 176.094 -0.004 0.000 1.442 136 V CA 0.169 62.473 62.300 0.007 0.000 1.053 136 V CB -0.446 31.386 31.823 0.016 0.000 0.846 136 V HN 0.702 nan 8.190 nan 0.000 0.440 137 A N 1.229 124.047 122.820 -0.004 0.000 2.520 137 A HA 0.517 4.837 4.320 0.000 0.000 0.245 137 A C 1.617 179.178 177.584 -0.039 0.000 1.072 137 A CA 0.961 52.984 52.037 -0.024 0.000 0.761 137 A CB -0.671 18.318 19.000 -0.019 0.000 1.004 137 A HN 2.112 nan 8.150 nan 0.000 0.499 138 G N 1.608 110.366 108.800 -0.069 0.000 2.176 138 G HA2 -0.213 3.747 3.960 0.000 0.000 0.253 138 G HA3 -0.213 3.747 3.960 0.000 0.000 0.253 138 G C 0.226 175.087 174.900 -0.064 0.000 0.979 138 G CA 0.751 45.808 45.100 -0.072 0.000 0.641 138 G HN 0.835 nan 8.290 nan 0.000 0.530 139 K N 0.904 121.271 120.400 -0.054 0.000 2.156 139 K HA 0.613 4.933 4.320 0.000 0.000 0.250 139 K C 0.853 177.436 176.600 -0.029 0.000 0.955 139 K CA -0.033 56.233 56.287 -0.033 0.000 0.855 139 K CB 1.382 33.873 32.500 -0.015 0.000 1.101 139 K HN 0.275 nan 8.250 nan 0.000 0.434 140 T N -2.293 112.255 114.554 -0.009 0.000 2.849 140 T HA 0.076 4.426 4.350 0.000 0.000 0.284 140 T C 1.522 176.250 174.700 0.046 0.000 1.004 140 T CA -0.655 61.461 62.100 0.028 0.000 1.021 140 T CB 0.878 69.762 68.868 0.028 0.000 1.013 140 T HN 0.356 nan 8.240 nan 0.000 0.527 141 V N -0.680 119.283 119.914 0.082 0.000 2.594 141 V HA -0.074 4.046 4.120 0.000 0.000 0.253 141 V C 2.426 178.544 176.094 0.041 0.000 1.069 141 V CA 1.712 64.050 62.300 0.063 0.000 1.082 141 V CB -1.554 30.316 31.823 0.079 0.000 0.680 141 V HN 0.860 nan 8.190 nan 0.000 0.469 142 S N -0.042 115.684 115.700 0.044 0.000 2.371 142 S HA -0.163 4.307 4.470 0.000 0.000 0.224 142 S C 2.020 176.631 174.600 0.018 0.000 1.029 142 S CA 1.757 59.977 58.200 0.033 0.000 0.978 142 S CB -0.306 62.914 63.200 0.034 0.000 0.833 142 S HN 0.739 nan 8.310 nan 0.000 0.466 143 Q N 0.434 120.242 119.800 0.014 0.000 2.084 143 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 143 Q C 2.255 178.253 176.000 -0.003 0.000 0.978 143 Q CA 1.457 57.262 55.803 0.004 0.000 0.844 143 Q CB -0.328 28.410 28.738 0.000 0.000 0.898 143 Q HN 0.356 nan 8.270 nan 0.000 0.426 144 V N 0.835 120.747 119.914 -0.003 0.000 2.343 144 V HA -0.288 3.832 4.120 0.000 0.000 0.247 144 V C 2.302 178.376 176.094 -0.034 0.000 1.051 144 V CA 2.047 64.336 62.300 -0.019 0.000 1.036 144 V CB -0.637 31.175 31.823 -0.017 0.000 0.654 144 V HN 0.330 nan 8.190 nan 0.000 0.451 145 R N 0.044 120.534 120.500 -0.017 0.000 2.083 145 R HA -0.237 4.104 4.340 0.000 0.000 0.237 145 R C 2.413 178.704 176.300 -0.015 0.000 1.137 145 R CA 2.116 58.207 56.100 -0.014 0.000 0.951 145 R CB -0.276 30.036 30.300 0.020 0.000 0.851 145 R HN 0.612 nan 8.270 nan 0.000 0.434 146 Q N -0.040 119.756 119.800 -0.006 0.000 2.096 146 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 146 Q C 1.810 177.801 176.000 -0.015 0.000 0.982 146 Q CA 1.846 57.645 55.803 -0.006 0.000 0.850 146 Q CB -0.204 28.533 28.738 -0.002 0.000 0.901 146 Q HN 0.418 nan 8.270 nan 0.000 0.422 147 D N 0.601 120.988 120.400 -0.021 0.000 2.097 147 D HA -0.117 4.523 4.640 0.000 0.000 0.195 147 D C 1.699 177.977 176.300 -0.036 0.000 0.989 147 D CA 0.973 54.959 54.000 -0.023 0.000 0.827 147 D CB -0.050 40.737 40.800 -0.022 0.000 0.966 147 D HN 0.167 nan 8.370 nan 0.000 0.456 148 I N 0.008 120.536 120.570 -0.070 0.000 2.315 148 I HA -0.228 3.942 4.170 0.000 0.000 0.248 148 I C 2.153 178.229 176.117 -0.070 0.000 1.117 148 I CA 1.125 62.353 61.300 -0.120 0.000 1.404 148 I CB -0.426 37.420 38.000 -0.256 0.000 1.071 148 I HN 0.079 nan 8.210 nan 0.000 0.419 149 T N -0.262 114.267 114.554 -0.042 0.000 2.708 149 T HA -0.207 4.143 4.350 0.000 0.000 0.266 149 T C 2.101 176.800 174.700 -0.001 0.000 1.037 149 T CA 1.880 63.975 62.100 -0.009 0.000 1.146 149 T CB -0.299 68.572 68.868 0.005 0.000 0.865 149 T HN 0.354 nan 8.240 nan 0.000 0.435 150 S N 0.966 116.662 115.700 -0.006 0.000 2.353 150 S HA -0.146 4.324 4.470 0.000 0.000 0.222 150 S C 2.191 176.790 174.600 -0.002 0.000 1.035 150 S CA 1.242 59.438 58.200 -0.006 0.000 1.025 150 S CB -0.192 63.003 63.200 -0.008 0.000 0.902 150 S HN 0.425 nan 8.310 nan 0.000 0.440 151 R N -0.195 120.312 120.500 0.012 0.000 2.115 151 R HA 0.095 4.435 4.340 0.000 0.000 0.230 151 R C 2.103 178.460 176.300 0.094 0.000 1.111 151 R CA 1.029 57.154 56.100 0.043 0.000 0.976 151 R CB -0.401 29.935 30.300 0.060 0.000 0.870 151 R HN 0.317 nan 8.270 nan 0.000 0.445 152 L N 0.615 121.898 121.223 0.100 0.000 2.362 152 L HA -0.074 4.266 4.340 0.000 0.000 0.219 152 L C 1.631 178.550 176.870 0.081 0.000 1.134 152 L CA 1.732 56.673 54.840 0.168 0.000 0.807 152 L CB -0.491 41.630 42.059 0.102 0.000 0.927 152 L HN 0.122 nan 8.230 nan 0.000 0.447 153 T N -1.713 112.843 114.554 0.004 0.000 2.897 153 T HA -0.179 4.171 4.350 0.000 0.000 0.271 153 T C 1.752 176.383 174.700 -0.115 0.000 1.084 153 T CA 1.600 63.676 62.100 -0.039 0.000 1.123 153 T CB -0.418 68.428 68.868 -0.037 0.000 0.865 153 T HN 0.594 nan 8.240 nan 0.000 0.496 154 T N -0.894 113.521 114.554 -0.231 0.000 3.085 154 T HA -0.004 4.346 4.350 0.000 0.000 0.263 154 T C 1.327 175.649 174.700 -0.630 0.000 1.127 154 T CA 0.553 62.381 62.100 -0.454 0.000 1.103 154 T CB -0.335 68.171 68.868 -0.604 0.000 0.921 154 T HN 0.473 nan 8.240 nan 0.000 0.510 155 Y N 0.173 120.428 120.300 -0.076 0.000 2.589 155 Y HA 0.563 5.113 4.550 0.000 0.000 0.271 155 Y C 0.858 176.657 175.900 -0.168 0.000 1.107 155 Y CA -1.103 56.907 58.100 -0.150 0.000 1.273 155 Y CB 0.758 39.073 38.460 -0.242 0.000 1.266 155 Y HN 0.188 nan 8.280 nan 0.000 0.504 156 I N 0.572 121.141 120.570 -0.002 0.000 2.545 156 I HA 0.240 4.410 4.170 0.000 0.000 0.292 156 I C -0.610 175.498 176.117 -0.014 0.000 1.040 156 I CA -1.177 60.096 61.300 -0.046 0.000 1.068 156 I CB 2.407 40.321 38.000 -0.143 0.000 1.251 156 I HN -0.108 nan 8.210 nan 0.000 0.424 157 E N 4.173 124.381 120.200 0.013 0.000 2.290 157 E HA 0.122 4.472 4.350 0.000 0.000 0.277 157 E C 0.228 176.850 176.600 0.036 0.000 1.035 157 E CA 0.292 56.703 56.400 0.018 0.000 0.873 157 E CB 0.638 30.354 29.700 0.026 0.000 1.029 157 E HN 0.578 nan 8.360 nan 0.000 0.419 158 S N 4.298 120.011 115.700 0.022 0.000 3.608 158 S HA -0.098 4.372 4.470 0.000 0.000 0.382 158 S C -2.357 172.276 174.600 0.055 0.000 0.945 158 S CA 0.022 58.240 58.200 0.030 0.000 1.256 158 S CB -0.852 62.364 63.200 0.028 0.000 0.913 158 S HN 0.538 nan 8.310 nan 0.000 0.518 159 P HA 0.195 nan 4.420 nan 0.000 0.271 159 P C -0.611 176.752 177.300 0.105 0.000 1.220 159 P CA 0.107 63.252 63.100 0.076 0.000 0.768 159 P CB 0.525 32.250 31.700 0.042 0.000 0.848 160 Q N 2.344 122.253 119.800 0.181 0.000 2.431 160 Q HA 0.405 4.745 4.340 0.000 0.000 0.249 160 Q C -0.475 175.765 176.000 0.399 0.000 1.025 160 Q CA -0.610 55.324 55.803 0.217 0.000 0.835 160 Q CB 1.579 30.417 28.738 0.167 0.000 1.207 160 Q HN 0.223 nan 8.270 nan 0.000 0.490 161 V N 1.816 121.906 119.914 0.293 0.000 2.604 161 V HA 0.461 4.581 4.120 0.000 0.000 0.305 161 V C -0.458 175.811 176.094 0.292 0.000 1.043 161 V CA -0.805 61.649 62.300 0.257 0.000 0.888 161 V CB 2.424 34.297 31.823 0.083 0.000 0.995 161 V HN 0.534 nan 8.190 nan 0.000 0.429 162 D N 1.850 122.413 120.400 0.271 0.000 2.433 162 D HA 0.729 5.369 4.640 0.000 0.000 0.236 162 D C -1.333 175.003 176.300 0.060 0.000 1.026 162 D CA -0.213 53.911 54.000 0.207 0.000 0.884 162 D CB 2.526 43.526 40.800 0.332 0.000 1.384 162 D HN 0.287 nan 8.370 nan 0.000 0.477 163 V N 1.931 121.873 119.914 0.047 0.000 2.638 163 V HA 0.661 4.781 4.120 0.000 0.000 0.306 163 V C -0.068 176.039 176.094 0.022 0.000 1.052 163 V CA -0.543 61.762 62.300 0.009 0.000 0.885 163 V CB 1.530 33.346 31.823 -0.010 0.000 0.999 163 V HN 0.747 nan 8.190 nan 0.000 0.424 164 S N 4.535 120.233 115.700 -0.002 0.000 2.806 164 S HA 0.744 5.214 4.470 0.000 0.000 0.306 164 S C -1.099 173.449 174.600 -0.087 0.000 1.167 164 S CA -0.947 57.245 58.200 -0.013 0.000 0.847 164 S CB 1.950 65.153 63.200 0.006 0.000 1.216 164 S HN 0.357 nan 8.310 nan 0.000 0.532 165 I N 1.617 122.069 120.570 -0.197 0.000 2.321 165 I HA 0.450 4.620 4.170 0.000 0.000 0.291 165 I C 1.173 177.044 176.117 -0.410 0.000 0.998 165 I CA -0.633 60.398 61.300 -0.448 0.000 1.227 165 I CB 0.594 37.905 38.000 -1.147 0.000 1.368 165 I HN 0.975 nan 8.210 nan 0.000 0.466 166 A N 5.390 128.048 122.820 -0.270 0.000 1.975 166 A HA 0.520 4.840 4.320 0.000 0.000 0.215 166 A C 1.024 178.498 177.584 -0.183 0.000 1.170 166 A CA 0.795 52.734 52.037 -0.163 0.000 0.656 166 A CB 0.197 19.151 19.000 -0.076 0.000 0.821 166 A HN 0.753 nan 8.150 nan 0.000 0.449 167 A N -0.914 121.742 122.820 -0.274 0.000 2.408 167 A HA 0.643 4.963 4.320 0.000 0.000 0.295 167 A C -1.286 176.123 177.584 -0.293 0.000 1.040 167 A CA -0.503 51.412 52.037 -0.204 0.000 0.707 167 A CB 0.440 19.357 19.000 -0.137 0.000 1.235 167 A HN 0.175 nan 8.150 nan 0.000 0.418 168 F N 2.121 122.015 119.950 -0.094 0.000 2.377 168 F HA 0.423 4.950 4.527 0.000 0.000 0.360 168 F C 1.421 177.191 175.800 -0.051 0.000 1.147 168 F CA 0.121 58.068 58.000 -0.088 0.000 1.170 168 F CB 1.077 39.980 39.000 -0.162 0.000 1.339 168 F HN 0.731 nan 8.300 nan 0.000 0.552 169 R N -0.038 120.510 120.500 0.080 0.000 2.453 169 R HA 0.020 4.360 4.340 0.000 0.000 0.233 169 R C 1.972 178.290 176.300 0.030 0.000 0.895 169 R CA 0.716 56.824 56.100 0.014 0.000 1.028 169 R CB 0.452 30.692 30.300 -0.100 0.000 1.255 169 R HN 0.582 nan 8.270 nan 0.000 0.571 170 S N 0.341 116.087 115.700 0.076 0.000 2.414 170 S HA -0.008 4.462 4.470 0.000 0.000 0.227 170 S C 0.729 175.370 174.600 0.069 0.000 1.022 170 S CA 0.342 58.574 58.200 0.054 0.000 0.958 170 S CB 0.132 63.364 63.200 0.054 0.000 0.797 170 S HN 0.156 nan 8.310 nan 0.000 0.493 171 Q N 1.184 121.071 119.800 0.145 0.000 2.337 171 Q HA 0.632 4.972 4.340 0.000 0.000 0.270 171 Q C -0.984 175.088 176.000 0.121 0.000 1.043 171 Q CA -0.707 55.192 55.803 0.160 0.000 0.794 171 Q CB 2.337 31.221 28.738 0.243 0.000 1.281 171 Q HN 0.476 nan 8.270 nan 0.000 0.446 172 K N -0.404 120.028 120.400 0.053 0.000 2.579 172 K HA 0.693 5.013 4.320 0.000 0.000 0.284 172 K C -1.629 174.847 176.600 -0.206 0.000 0.990 172 K CA -0.738 55.492 56.287 -0.094 0.000 0.880 172 K CB 1.503 33.892 32.500 -0.186 0.000 1.488 172 K HN 0.357 nan 8.250 nan 0.000 0.425 173 V N 1.405 121.157 119.914 -0.271 0.000 2.815 173 V HA 0.427 4.547 4.120 0.000 0.000 0.314 173 V C -1.451 174.398 176.094 -0.409 0.000 1.064 173 V CA -0.807 61.342 62.300 -0.252 0.000 0.952 173 V CB 1.507 33.291 31.823 -0.064 0.000 1.020 173 V HN 0.670 nan 8.190 nan 0.000 0.439 174 Y N 2.028 122.373 120.300 0.076 0.000 2.353 174 Y HA 0.557 5.107 4.550 0.000 0.000 0.340 174 Y C 0.041 175.989 175.900 0.079 0.000 0.972 174 Y CA -0.812 57.332 58.100 0.074 0.000 1.157 174 Y CB 1.503 40.010 38.460 0.078 0.000 1.157 174 Y HN 0.282 nan 8.280 nan 0.000 0.495 175 V N 4.539 124.552 119.914 0.166 0.000 2.311 175 V HA 0.506 4.626 4.120 0.000 0.000 0.275 175 V C -0.192 175.984 176.094 0.137 0.000 1.022 175 V CA -0.401 61.973 62.300 0.123 0.000 0.830 175 V CB 0.744 32.602 31.823 0.058 0.000 1.012 175 V HN 0.894 nan 8.190 nan 0.000 0.452 176 T N 2.052 116.707 114.554 0.167 0.000 2.883 176 T HA 0.911 5.261 4.350 0.000 0.000 0.296 176 T C 0.358 175.118 174.700 0.101 0.000 1.117 176 T CA 0.084 62.296 62.100 0.187 0.000 1.006 176 T CB 1.985 71.021 68.868 0.279 0.000 1.191 176 T HN 1.293 nan 8.240 nan 0.000 0.508 177 G N 1.254 110.100 108.800 0.078 0.000 2.464 177 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 177 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 177 G C -0.953 173.876 174.900 -0.119 0.000 1.186 177 G CA -0.651 44.366 45.100 -0.137 0.000 1.010 177 G HN 0.679 nan 8.290 nan 0.000 0.585 178 E N 1.407 121.490 120.200 -0.196 0.000 2.392 178 E HA 0.367 4.717 4.350 0.000 0.000 0.307 178 E C 0.907 177.461 176.600 -0.078 0.000 1.505 178 E CA 0.422 56.758 56.400 -0.106 0.000 1.716 178 E CB 0.061 29.698 29.700 -0.104 0.000 1.450 178 E HN 1.123 nan 8.360 nan 0.000 0.484 179 V N -2.982 116.900 119.914 -0.054 0.000 2.975 179 V HA 0.684 4.804 4.120 0.000 0.000 0.318 179 V C 1.339 177.420 176.094 -0.021 0.000 1.077 179 V CA -0.430 61.852 62.300 -0.032 0.000 1.000 179 V CB 1.677 33.489 31.823 -0.017 0.000 1.066 179 V HN 0.152 nan 8.190 nan 0.000 0.452 180 A N 1.956 124.764 122.820 -0.020 0.000 1.933 180 A HA 0.024 4.344 4.320 0.000 0.000 0.218 180 A C 0.930 178.510 177.584 -0.005 0.000 1.175 180 A CA 1.680 53.707 52.037 -0.016 0.000 0.628 180 A CB -0.933 18.056 19.000 -0.018 0.000 0.814 180 A HN 0.996 nan 8.150 nan 0.000 0.444 181 N N -0.301 118.398 118.700 -0.001 0.000 2.617 181 N HA 0.355 5.095 4.740 0.000 0.000 0.263 181 N C -1.159 174.362 175.510 0.018 0.000 1.074 181 N CA -0.129 52.926 53.050 0.008 0.000 0.841 181 N CB 1.746 40.236 38.487 0.005 0.000 1.221 181 N HN 0.077 nan 8.380 nan 0.000 0.529 182 S N 1.081 116.799 115.700 0.030 0.000 2.568 182 S HA 0.661 5.131 4.470 0.000 0.000 0.282 182 S C 0.756 175.391 174.600 0.059 0.000 1.338 182 S CA 0.092 58.323 58.200 0.052 0.000 1.045 182 S CB 0.765 64.004 63.200 0.066 0.000 0.873 182 S HN 0.739 nan 8.310 nan 0.000 0.516 183 G N 1.676 110.523 108.800 0.079 0.000 2.336 183 G HA2 0.203 4.164 3.960 0.000 0.000 0.300 183 G HA3 0.203 4.164 3.960 0.000 0.000 0.300 183 G C -1.790 173.157 174.900 0.077 0.000 1.375 183 G CA -1.116 44.033 45.100 0.083 0.000 0.885 183 G HN 0.560 nan 8.290 nan 0.000 0.599 184 K N 0.212 120.648 120.400 0.060 0.000 2.414 184 K HA 0.314 4.634 4.320 0.000 0.000 0.272 184 K C -0.037 176.527 176.600 -0.060 0.000 0.993 184 K CA 0.408 56.665 56.287 -0.050 0.000 0.964 184 K CB 0.516 32.979 32.500 -0.061 0.000 0.925 184 K HN 0.480 nan 8.250 nan 0.000 0.487 185 Q N 0.821 120.558 119.800 -0.105 0.000 2.337 185 Q HA 0.373 4.713 4.340 0.000 0.000 0.270 185 Q C -1.061 174.881 176.000 -0.096 0.000 1.043 185 Q CA -0.808 54.946 55.803 -0.082 0.000 0.794 185 Q CB 2.220 30.917 28.738 -0.068 0.000 1.281 185 Q HN 0.699 nan 8.270 nan 0.000 0.446 186 A N 3.341 126.112 122.820 -0.081 0.000 2.462 186 A HA 0.246 4.566 4.320 0.000 0.000 0.243 186 A C 0.076 177.603 177.584 -0.095 0.000 1.076 186 A CA -0.296 51.701 52.037 -0.067 0.000 0.773 186 A CB 0.178 19.149 19.000 -0.048 0.000 1.010 186 A HN 0.607 nan 8.150 nan 0.000 0.493 187 I N 2.916 123.484 120.570 -0.004 0.000 2.471 187 I HA 0.241 4.411 4.170 0.000 0.000 0.286 187 I C 1.177 177.228 176.117 -0.110 0.000 1.079 187 I CA 0.781 62.113 61.300 0.053 0.000 1.398 187 I CB 0.006 38.156 38.000 0.250 0.000 1.403 187 I HN 0.911 nan 8.210 nan 0.000 0.530 188 T N 2.422 116.781 114.554 -0.325 0.000 2.626 188 T HA 0.261 4.611 4.350 0.000 0.000 0.279 188 T C 0.943 175.411 174.700 -0.385 0.000 0.983 188 T CA -0.703 60.750 62.100 -1.077 0.000 1.059 188 T CB 1.161 69.138 68.868 -1.484 0.000 1.396 188 T HN 0.550 nan 8.240 nan 0.000 0.519 189 N N -0.059 118.398 118.700 -0.406 0.000 2.550 189 N HA 0.046 4.786 4.740 0.000 0.000 0.186 189 N C 0.200 175.819 175.510 0.181 0.000 1.110 189 N CA 0.215 53.335 53.050 0.116 0.000 0.912 189 N CB -0.367 38.209 38.487 0.147 0.000 0.968 189 N HN 0.675 nan 8.380 nan 0.000 0.448 190 I N 1.519 122.058 120.570 -0.052 0.000 2.354 190 I HA 0.310 4.480 4.170 0.000 0.000 0.292 190 I C -2.329 173.571 176.117 -0.363 0.000 0.989 190 I CA -2.530 58.680 61.300 -0.149 0.000 1.188 190 I CB 1.755 39.655 38.000 -0.166 0.000 1.342 190 I HN -0.264 nan 8.210 nan 0.000 0.457 191 P HA 0.029 nan 4.420 nan 0.000 0.265 191 P C -0.872 176.130 177.300 -0.496 0.000 1.193 191 P CA -0.175 62.311 63.100 -1.023 0.000 0.765 191 P CB 0.510 31.699 31.700 -0.851 0.000 0.823 192 L N 4.463 125.445 121.223 -0.403 0.000 2.295 192 L HA 0.413 4.753 4.340 0.000 0.000 0.281 192 L C 0.234 176.973 176.870 -0.218 0.000 1.018 192 L CA 0.020 54.711 54.840 -0.248 0.000 0.841 192 L CB 0.565 42.515 42.059 -0.181 0.000 1.218 192 L HN 0.412 nan 8.230 nan 0.000 0.424 193 T N 1.432 115.881 114.554 -0.175 0.000 2.923 193 T HA 0.651 5.001 4.350 0.000 0.000 0.281 193 T C 0.689 175.346 174.700 -0.070 0.000 0.995 193 T CA -0.754 61.271 62.100 -0.125 0.000 0.985 193 T CB 1.094 69.893 68.868 -0.115 0.000 1.114 193 T HN 0.266 nan 8.240 nan 0.000 0.548 197 A N 1.953 124.745 122.820 -0.048 0.000 1.902 197 A HA -0.103 4.217 4.320 0.000 0.000 0.217 197 A C 2.124 179.698 177.584 -0.016 0.000 1.181 197 A CA 1.172 53.190 52.037 -0.033 0.000 0.623 197 A CB -0.505 18.481 19.000 -0.022 0.000 0.818 197 A HN 0.214 nan 8.150 nan 0.000 0.443 198 I N 0.790 121.356 120.570 -0.006 0.000 2.179 198 I HA -0.232 3.938 4.170 0.000 0.000 0.242 198 I C 2.065 178.179 176.117 -0.005 0.000 1.088 198 I CA 1.370 62.672 61.300 0.004 0.000 1.357 198 I CB -1.625 36.387 38.000 0.020 0.000 1.051 198 I HN 0.409 nan 8.210 nan 0.000 0.409 199 N N 0.947 119.640 118.700 -0.012 0.000 2.188 199 N HA -0.083 4.657 4.740 0.000 0.000 0.184 199 N C 1.862 177.359 175.510 -0.023 0.000 1.018 199 N CA 1.424 54.464 53.050 -0.017 0.000 0.858 199 N CB 0.083 38.556 38.487 -0.023 0.000 0.989 199 N HN 0.315 nan 8.380 nan 0.000 0.426 200 A N 1.029 123.832 122.820 -0.029 0.000 2.067 200 A HA 0.070 4.390 4.320 0.000 0.000 0.219 200 A C 2.107 179.678 177.584 -0.021 0.000 1.158 200 A CA 1.423 53.441 52.037 -0.031 0.000 0.661 200 A CB -0.307 18.668 19.000 -0.043 0.000 0.801 200 A HN 0.309 nan 8.150 nan 0.000 0.452 201 A N -1.617 121.195 122.820 -0.015 0.000 2.238 201 A HA 0.415 4.735 4.320 0.000 0.000 0.208 201 A C 1.697 179.275 177.584 -0.010 0.000 1.177 201 A CA 1.092 53.124 52.037 -0.008 0.000 0.804 201 A CB -0.955 18.044 19.000 -0.002 0.000 0.823 201 A HN 1.835 nan 8.150 nan 0.000 0.482 202 G N -2.137 106.655 108.800 -0.014 0.000 2.147 202 G HA2 0.224 4.184 3.960 0.000 0.000 0.244 202 G HA3 0.224 4.184 3.960 0.000 0.000 0.244 202 G C 1.371 176.260 174.900 -0.018 0.000 1.005 202 G CA 0.528 45.618 45.100 -0.016 0.000 0.713 202 G HN 2.367 nan 8.290 nan 0.000 0.515 203 G N -1.528 107.263 108.800 -0.015 0.000 2.681 203 G HA2 0.050 4.010 3.960 0.000 0.000 0.220 203 G HA3 0.050 4.010 3.960 0.000 0.000 0.220 203 G C -0.072 174.815 174.900 -0.021 0.000 1.353 203 G CA -0.274 44.817 45.100 -0.015 0.000 0.872 203 G HN 1.239 nan 8.290 nan 0.000 0.557 204 L N 0.628 121.831 121.223 -0.033 0.000 2.379 204 L HA 0.667 5.007 4.340 0.000 0.000 0.269 204 L C 1.330 178.161 176.870 -0.065 0.000 1.084 204 L CA -0.385 54.428 54.840 -0.046 0.000 0.802 204 L CB 1.313 43.340 42.059 -0.053 0.000 1.175 204 L HN 1.168 nan 8.230 nan 0.000 0.448 205 A N 1.512 124.295 122.820 -0.062 0.000 2.296 205 A HA 0.507 4.827 4.320 0.000 0.000 0.264 205 A C 1.140 178.673 177.584 -0.086 0.000 1.097 205 A CA 0.387 52.387 52.037 -0.063 0.000 0.811 205 A CB 0.502 19.473 19.000 -0.049 0.000 1.072 205 A HN 0.930 nan 8.150 nan 0.000 0.495 206 A N 0.196 122.969 122.820 -0.079 0.000 1.972 206 A HA -0.108 4.212 4.320 0.000 0.000 0.219 206 A C 1.351 178.878 177.584 -0.095 0.000 1.169 206 A CA 1.947 53.926 52.037 -0.096 0.000 0.635 206 A CB -0.484 18.472 19.000 -0.074 0.000 0.810 206 A HN 0.876 nan 8.150 nan 0.000 0.446 207 D N -0.127 120.232 120.400 -0.068 0.000 2.325 207 D HA 0.347 4.987 4.640 0.000 0.000 0.225 207 D C 0.469 176.739 176.300 -0.050 0.000 1.096 207 D CA 0.392 54.360 54.000 -0.053 0.000 0.844 207 D CB -0.552 40.228 40.800 -0.032 0.000 0.925 207 D HN 0.322 nan 8.370 nan 0.000 0.513 208 A N 0.746 123.526 122.820 -0.066 0.000 2.488 208 A HA 0.160 4.480 4.320 0.000 0.000 0.249 208 A C 0.085 177.681 177.584 0.020 0.000 1.083 208 A CA -0.323 51.689 52.037 -0.042 0.000 0.768 208 A CB 0.248 19.223 19.000 -0.043 0.000 1.017 208 A HN 0.096 nan 8.150 nan 0.000 0.496 209 D N 3.891 124.322 120.400 0.051 0.000 2.517 209 D HA 0.087 4.727 4.640 0.000 0.000 0.220 209 D C 1.077 177.510 176.300 0.221 0.000 1.158 209 D CA -0.558 53.524 54.000 0.136 0.000 0.992 209 D CB -0.037 40.812 40.800 0.081 0.000 1.058 209 D HN 0.601 nan 8.370 nan 0.000 0.516 210 W N 3.814 125.099 121.300 -0.025 0.000 2.699 210 W HA 0.029 4.689 4.660 0.000 0.000 0.249 210 W C 0.586 177.122 176.519 0.028 0.000 1.280 210 W CA -0.130 57.213 57.345 -0.003 0.000 1.345 210 W CB -0.837 28.632 29.460 0.014 0.000 1.128 210 W HN 0.276 nan 8.180 nan 0.000 0.642 211 R N 0.695 121.166 120.500 -0.049 0.000 2.276 211 R HA 0.062 4.402 4.340 0.000 0.000 0.196 211 R C 0.440 176.711 176.300 -0.048 0.000 0.961 211 R CA 0.523 56.517 56.100 -0.177 0.000 1.024 211 R CB -0.164 30.012 30.300 -0.208 0.000 0.940 211 R HN 0.059 nan 8.270 nan 0.000 0.480 212 N N 0.604 119.314 118.700 0.017 0.000 2.571 212 N HA 0.112 4.852 4.740 0.000 0.000 0.298 212 N C -0.875 174.669 175.510 0.056 0.000 1.671 212 N CA -0.036 53.036 53.050 0.037 0.000 0.900 212 N CB 1.648 40.166 38.487 0.053 0.000 1.365 212 N HN -0.134 nan 8.380 nan 0.000 0.493 213 V N 1.143 121.084 119.914 0.045 0.000 2.843 213 V HA 0.162 4.282 4.120 0.000 0.000 0.305 213 V C 0.628 176.769 176.094 0.077 0.000 1.065 213 V CA -0.138 62.191 62.300 0.048 0.000 1.116 213 V CB 1.521 33.368 31.823 0.041 0.000 0.968 213 V HN -0.044 nan 8.190 nan 0.000 0.487 214 V N 5.422 125.412 119.914 0.127 0.000 2.448 214 V HA 0.441 4.561 4.120 0.000 0.000 0.295 214 V C -0.407 175.756 176.094 0.115 0.000 1.025 214 V CA -0.590 61.790 62.300 0.132 0.000 0.859 214 V CB 1.515 33.460 31.823 0.203 0.000 0.988 214 V HN 0.658 nan 8.190 nan 0.000 0.431 215 L N 4.781 126.034 121.223 0.049 0.000 2.287 215 L HA 0.686 5.026 4.340 0.000 0.000 0.287 215 L C 0.166 177.069 176.870 0.055 0.000 1.022 215 L CA 0.555 55.419 54.840 0.040 0.000 0.814 215 L CB 1.736 43.762 42.059 -0.055 0.000 1.217 215 L HN 0.718 nan 8.230 nan 0.000 0.420 216 T N 4.168 118.778 114.554 0.093 0.000 2.743 216 T HA 0.373 4.723 4.350 0.000 0.000 0.292 216 T C -1.146 173.639 174.700 0.142 0.000 0.972 216 T CA -0.031 62.122 62.100 0.089 0.000 0.967 216 T CB 0.114 69.021 68.868 0.065 0.000 0.926 216 T HN 0.637 nan 8.240 nan 0.000 0.459 217 H N 2.873 121.950 119.070 0.013 0.000 2.840 217 H HA 0.330 4.886 4.556 0.000 0.000 0.340 217 H C 0.231 175.550 175.328 -0.015 0.000 1.004 217 H CA -0.571 55.484 56.048 0.012 0.000 1.288 217 H CB 0.344 30.120 29.762 0.022 0.000 1.607 217 H HN 0.770 nan 8.280 nan 0.000 0.522 218 N N 3.974 122.363 118.700 -0.517 0.000 2.699 218 N HA -0.256 4.484 4.740 0.000 0.000 0.256 218 N C 0.562 175.966 175.510 -0.178 0.000 0.993 218 N CA 0.663 53.472 53.050 -0.401 0.000 0.759 218 N CB -0.771 37.374 38.487 -0.570 0.000 0.906 218 N HN 1.137 nan 8.380 nan 0.000 0.541 219 G N -0.538 108.203 108.800 -0.098 0.000 2.148 219 G HA2 -0.342 3.618 3.960 0.000 0.000 0.254 219 G HA3 -0.342 3.618 3.960 0.000 0.000 0.254 219 G C -0.072 174.810 174.900 -0.029 0.000 0.981 219 G CA 0.802 45.871 45.100 -0.052 0.000 0.670 219 G HN 0.525 nan 8.290 nan 0.000 0.528 220 K N 0.216 120.607 120.400 -0.015 0.000 2.471 220 K HA 0.484 4.804 4.320 0.000 0.000 0.252 220 K C -1.437 175.178 176.600 0.025 0.000 0.938 220 K CA -0.852 55.440 56.287 0.008 0.000 0.796 220 K CB 1.218 33.731 32.500 0.022 0.000 1.161 220 K HN 0.023 nan 8.250 nan 0.000 0.425 221 D N 1.600 122.010 120.400 0.016 0.000 2.225 221 D HA 0.280 4.920 4.640 0.000 0.000 0.248 221 D C -0.845 175.457 176.300 0.004 0.000 1.096 221 D CA 0.229 54.239 54.000 0.017 0.000 0.863 221 D CB 1.684 42.493 40.800 0.017 0.000 1.156 221 D HN 0.332 nan 8.370 nan 0.000 0.450 222 T N 2.164 116.707 114.554 -0.017 0.000 2.841 222 T HA 0.283 4.633 4.350 0.000 0.000 0.283 222 T C 0.048 174.728 174.700 -0.033 0.000 1.000 222 T CA -0.780 61.289 62.100 -0.052 0.000 0.977 222 T CB 1.808 70.573 68.868 -0.172 0.000 0.979 222 T HN 0.088 nan 8.240 nan 0.000 0.446 223 K N 2.893 123.289 120.400 -0.006 0.000 2.249 223 K HA 0.546 4.866 4.320 0.000 0.000 0.280 223 K C -0.887 175.726 176.600 0.022 0.000 1.033 223 K CA -0.404 55.892 56.287 0.015 0.000 0.946 223 K CB 0.509 33.023 32.500 0.022 0.000 1.005 223 K HN 0.523 nan 8.250 nan 0.000 0.469 224 I N 1.805 122.392 120.570 0.029 0.000 2.498 224 I HA 0.090 4.260 4.170 0.000 0.000 0.290 224 I C -0.343 175.781 176.117 0.012 0.000 1.032 224 I CA -0.582 60.745 61.300 0.044 0.000 1.073 224 I CB 2.107 40.145 38.000 0.063 0.000 1.251 224 I HN 0.419 nan 8.210 nan 0.000 0.426 225 S N 6.093 121.784 115.700 -0.015 0.000 2.461 225 S HA 0.446 4.916 4.470 0.000 0.000 0.322 225 S C 0.916 175.443 174.600 -0.121 0.000 1.063 225 S CA -0.613 57.538 58.200 -0.082 0.000 1.120 225 S CB 0.493 63.647 63.200 -0.078 0.000 0.968 225 S HN 0.620 nan 8.310 nan 0.000 0.467 226 L N 4.544 125.696 121.223 -0.118 0.000 2.291 226 L HA -0.014 4.326 4.340 0.000 0.000 0.214 226 L C 2.036 178.721 176.870 -0.309 0.000 1.120 226 L CA 0.900 55.700 54.840 -0.067 0.000 0.799 226 L CB -0.556 41.604 42.059 0.168 0.000 0.925 226 L HN 0.807 nan 8.230 nan 0.000 0.446 227 Y N 1.238 120.936 120.300 -1.002 0.000 2.114 227 Y HA -0.302 4.248 4.550 0.000 0.000 0.284 227 Y C 2.510 178.095 175.900 -0.525 0.000 1.143 227 Y CA 1.544 58.841 58.100 -1.338 0.000 1.135 227 Y CB -0.336 37.262 38.460 -1.436 0.000 0.980 227 Y HN 0.065 nan 8.280 nan 0.000 0.499 228 A N 1.253 123.769 122.820 -0.506 0.000 1.933 228 A HA -0.042 4.278 4.320 0.000 0.000 0.218 228 A C 1.613 179.006 177.584 -0.317 0.000 1.175 228 A CA 0.861 52.638 52.037 -0.433 0.000 0.628 228 A CB -1.109 17.788 19.000 -0.170 0.000 0.814 228 A HN 0.522 nan 8.150 nan 0.000 0.444 232 K N -0.149 120.033 120.400 -0.363 0.000 2.355 232 K HA 0.348 4.668 4.320 0.000 0.000 0.198 232 K C 0.759 177.252 176.600 -0.177 0.000 1.039 232 K CA 0.828 56.946 56.287 -0.282 0.000 1.075 232 K CB 1.227 33.509 32.500 -0.364 0.000 0.870 232 K HN 0.363 nan 8.250 nan 0.000 0.540 233 G N 2.872 111.578 108.800 -0.156 0.000 2.176 233 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 233 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 233 G C -0.439 174.398 174.900 -0.105 0.000 1.024 233 G CA 0.422 45.457 45.100 -0.109 0.000 0.755 233 G HN 0.331 nan 8.290 nan 0.000 0.507 234 D N 0.337 120.662 120.400 -0.125 0.000 2.435 234 D HA 0.340 4.980 4.640 0.000 0.000 0.230 234 D C 1.743 177.982 176.300 -0.101 0.000 1.215 234 D CA -0.567 53.369 54.000 -0.106 0.000 0.947 234 D CB -0.112 40.622 40.800 -0.110 0.000 1.048 234 D HN 0.250 nan 8.370 nan 0.000 0.512 235 L N 2.505 123.670 121.223 -0.095 0.000 2.552 235 L HA -0.034 4.306 4.340 0.000 0.000 0.227 235 L C 2.133 178.920 176.870 -0.140 0.000 1.146 235 L CA 0.276 55.052 54.840 -0.106 0.000 0.858 235 L CB -0.259 41.744 42.059 -0.093 0.000 0.969 235 L HN 0.324 nan 8.230 nan 0.000 0.451 236 T N -0.500 113.979 114.554 -0.124 0.000 2.897 236 T HA -0.161 4.189 4.350 0.000 0.000 0.271 236 T C 1.847 176.436 174.700 -0.185 0.000 1.084 236 T CA 1.147 63.163 62.100 -0.140 0.000 1.123 236 T CB -0.056 68.764 68.868 -0.079 0.000 0.865 236 T HN 0.336 nan 8.240 nan 0.000 0.496 237 Q N 0.726 120.452 119.800 -0.124 0.000 2.432 237 Q HA 0.165 4.505 4.340 0.000 0.000 0.205 237 Q C 0.777 176.733 176.000 -0.073 0.000 0.945 237 Q CA 0.169 55.951 55.803 -0.036 0.000 0.924 237 Q CB -0.250 28.476 28.738 -0.019 0.000 1.016 237 Q HN 0.355 nan 8.270 nan 0.000 0.503 238 N N 0.885 119.454 118.700 -0.219 0.000 2.524 238 N HA 0.119 4.859 4.740 0.000 0.000 0.283 238 N C -1.239 173.993 175.510 -0.463 0.000 1.142 238 N CA 0.087 53.025 53.050 -0.186 0.000 0.984 238 N CB 0.503 38.908 38.487 -0.137 0.000 1.155 238 N HN 0.001 nan 8.380 nan 0.000 0.467 239 H N 0.212 119.252 119.070 -0.050 0.000 2.930 239 H HA 0.395 4.951 4.556 0.000 0.000 0.371 239 H C -0.865 174.405 175.328 -0.097 0.000 1.169 239 H CA -0.803 55.212 56.048 -0.055 0.000 1.157 239 H CB 1.238 30.977 29.762 -0.038 0.000 1.789 239 H HN 0.337 nan 8.280 nan 0.000 0.547 240 L N 2.282 123.497 121.223 -0.014 0.000 2.397 240 L HA 0.284 4.624 4.340 0.000 0.000 0.271 240 L C -1.028 175.676 176.870 -0.276 0.000 1.148 240 L CA 0.127 54.852 54.840 -0.191 0.000 0.825 240 L CB 0.097 42.006 42.059 -0.250 0.000 1.117 240 L HN 0.486 nan 8.230 nan 0.000 0.456 241 L N 5.330 126.353 121.223 -0.333 0.000 2.334 241 L HA 0.457 4.797 4.340 0.000 0.000 0.275 241 L C -0.987 175.641 176.870 -0.404 0.000 1.036 241 L CA -0.605 54.099 54.840 -0.227 0.000 0.807 241 L CB 1.173 43.175 42.059 -0.096 0.000 1.231 241 L HN 0.538 nan 8.230 nan 0.000 0.438 242 Y N -0.774 119.548 120.300 0.037 0.000 2.633 242 Y HA 0.298 4.848 4.550 0.000 0.000 0.339 242 Y C 0.309 176.221 175.900 0.020 0.000 1.045 242 Y CA -1.088 57.037 58.100 0.042 0.000 1.098 242 Y CB 1.037 39.510 38.460 0.022 0.000 1.296 242 Y HN 0.506 nan 8.280 nan 0.000 0.494 243 H N 0.183 119.426 119.070 0.289 0.000 3.094 243 H HA 0.202 4.758 4.556 0.000 0.000 0.320 243 H C 0.936 176.370 175.328 0.177 0.000 1.000 243 H CA 1.069 57.220 56.048 0.172 0.000 1.413 243 H CB 0.172 30.019 29.762 0.141 0.000 1.405 243 H HN 0.935 nan 8.280 nan 0.000 0.586 244 G N 3.149 112.098 108.800 0.249 0.000 2.195 244 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 244 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 244 G C -0.220 174.849 174.900 0.281 0.000 0.984 244 G CA 0.203 45.481 45.100 0.298 0.000 0.633 244 G HN 0.733 nan 8.290 nan 0.000 0.525 245 D N 0.395 120.929 120.400 0.223 0.000 2.399 245 D HA 0.485 5.125 4.640 0.000 0.000 0.241 245 D C 0.877 177.340 176.300 0.272 0.000 1.133 245 D CA 0.382 54.522 54.000 0.233 0.000 0.890 245 D CB 0.746 41.679 40.800 0.222 0.000 1.201 245 D HN 0.374 nan 8.370 nan 0.000 0.432 246 I N 1.991 122.700 120.570 0.232 0.000 2.389 246 I HA 0.179 4.349 4.170 0.000 0.000 0.288 246 I C -0.678 175.555 176.117 0.193 0.000 0.999 246 I CA -0.974 60.471 61.300 0.242 0.000 1.129 246 I CB 1.476 39.582 38.000 0.176 0.000 1.288 246 I HN 0.010 nan 8.210 nan 0.000 0.444 247 L N 7.872 129.211 121.223 0.194 0.000 2.277 247 L HA 0.473 4.813 4.340 0.000 0.000 0.284 247 L C -1.187 175.809 176.870 0.210 0.000 1.028 247 L CA -0.155 54.780 54.840 0.159 0.000 0.835 247 L CB 0.705 42.824 42.059 0.101 0.000 1.215 247 L HN 0.373 nan 8.230 nan 0.000 0.425 248 F N 6.128 126.114 119.950 0.060 0.000 2.444 248 F HA 0.651 5.178 4.527 0.000 0.000 0.342 248 F C -0.718 175.115 175.800 0.056 0.000 1.121 248 F CA -0.849 57.184 58.000 0.056 0.000 0.997 248 F CB 1.045 40.073 39.000 0.047 0.000 1.130 248 F HN 0.296 nan 8.300 nan 0.000 0.454 249 I N 8.902 129.013 120.570 -0.766 0.000 2.359 249 I HA 0.361 4.531 4.170 0.000 0.000 0.284 249 I C -2.184 173.357 176.117 -0.960 0.000 1.018 249 I CA -2.418 58.532 61.300 -0.583 0.000 1.173 249 I CB 0.881 38.721 38.000 -0.267 0.000 1.326 249 I HN 0.383 nan 8.210 nan 0.000 0.462 250 P HA 0.236 nan 4.420 nan 0.000 0.274 250 P C -0.300 176.919 177.300 -0.136 0.000 1.256 250 P CA -0.417 62.481 63.100 -0.337 0.000 0.795 250 P CB 0.903 32.652 31.700 0.082 0.000 1.038 251 S N -0.018 115.670 115.700 -0.020 0.000 2.738 251 S HA 0.227 4.697 4.470 0.000 0.000 0.284 251 S C 0.999 175.613 174.600 0.024 0.000 1.146 251 S CA -0.580 57.619 58.200 -0.001 0.000 0.997 251 S CB 0.054 63.269 63.200 0.024 0.000 1.081 251 S HN 0.555 nan 8.310 nan 0.000 0.553 252 N N -0.307 118.400 118.700 0.012 0.000 2.314 252 N HA 0.024 4.764 4.740 0.000 0.000 0.200 252 N C -0.011 175.501 175.510 0.003 0.000 1.135 252 N CA 0.090 53.145 53.050 0.008 0.000 0.835 252 N CB -0.515 37.967 38.487 -0.008 0.000 0.989 252 N HN 0.528 nan 8.380 nan 0.000 0.478 253 D N 1.477 121.893 120.400 0.027 0.000 2.228 253 D HA -0.187 4.453 4.640 0.000 0.000 0.203 253 D C 0.620 176.943 176.300 0.039 0.000 0.988 253 D CA 1.442 55.464 54.000 0.037 0.000 0.864 253 D CB -0.128 40.713 40.800 0.068 0.000 0.928 253 D HN 0.645 nan 8.370 nan 0.000 0.469 254 D N -0.671 119.764 120.400 0.059 0.000 2.339 254 D HA -0.034 4.606 4.640 0.000 0.000 0.217 254 D C 0.802 177.072 176.300 -0.049 0.000 1.050 254 D CA -0.036 54.019 54.000 0.092 0.000 0.856 254 D CB -0.544 40.373 40.800 0.194 0.000 0.922 254 D HN 0.183 nan 8.370 nan 0.000 0.518 255 L N 0.740 121.908 121.223 -0.093 0.000 2.727 255 L HA 0.182 4.522 4.340 0.000 0.000 0.237 255 L C 0.309 177.002 176.870 -0.295 0.000 1.370 255 L CA -0.236 54.513 54.840 -0.152 0.000 1.248 255 L CB -0.297 41.716 42.059 -0.077 0.000 1.556 255 L HN -0.163 nan 8.230 nan 0.000 0.420 256 K N 1.200 121.267 120.400 -0.555 0.000 2.218 256 K HA 0.504 4.824 4.320 0.000 0.000 0.276 256 K C -0.382 175.703 176.600 -0.858 0.000 1.022 256 K CA -0.326 55.519 56.287 -0.737 0.000 0.946 256 K CB 2.659 34.585 32.500 -0.957 0.000 1.000 256 K HN -0.027 nan 8.250 nan 0.000 0.468 257 V N 4.069 123.512 119.914 -0.786 0.000 2.709 257 V HA 0.416 4.536 4.120 0.000 0.000 0.308 257 V C -1.052 174.599 176.094 -0.739 0.000 1.062 257 V CA -0.936 60.949 62.300 -0.692 0.000 0.901 257 V CB 1.362 33.013 31.823 -0.286 0.000 1.003 257 V HN 0.478 nan 8.190 nan 0.000 0.425 258 F N 3.430 123.393 119.950 0.022 0.000 2.444 258 F HA 0.769 5.296 4.527 0.000 0.000 0.342 258 F C 0.193 176.036 175.800 0.072 0.000 1.121 258 F CA -0.802 57.227 58.000 0.048 0.000 0.997 258 F CB 1.458 40.499 39.000 0.068 0.000 1.130 258 F HN 0.174 nan 8.300 nan 0.000 0.454 262 E N 1.030 121.140 120.200 -0.149 0.000 2.148 262 E HA 0.438 4.788 4.350 0.000 0.000 0.308 262 E C 0.485 177.051 176.600 -0.058 0.000 1.278 262 E CA -0.204 56.153 56.400 -0.071 0.000 1.368 262 E CB -0.138 29.522 29.700 -0.066 0.000 1.229 262 E HN 0.769 nan 8.360 nan 0.000 0.494 263 V N -1.672 118.223 119.914 -0.032 0.000 3.166 263 V HA 0.741 4.861 4.120 0.000 0.000 0.317 263 V C 1.477 177.570 176.094 -0.002 0.000 1.136 263 V CA -0.330 61.959 62.300 -0.018 0.000 1.035 263 V CB 1.314 33.132 31.823 -0.008 0.000 1.110 263 V HN 0.213 nan 8.190 nan 0.000 0.450 264 G N -0.355 108.445 108.800 0.000 0.000 2.418 264 G HA2 -0.015 3.945 3.960 0.000 0.000 0.217 264 G HA3 -0.015 3.945 3.960 0.000 0.000 0.217 264 G C 0.665 175.572 174.900 0.012 0.000 1.158 264 G CA 0.687 45.790 45.100 0.005 0.000 0.771 264 G HN 0.590 nan 8.290 nan 0.000 0.545 265 K N 0.710 121.120 120.400 0.016 0.000 2.637 265 K HA 0.219 4.539 4.320 0.000 0.000 0.248 265 K C -0.763 175.858 176.600 0.035 0.000 0.971 265 K CA -0.252 56.050 56.287 0.024 0.000 0.858 265 K CB 1.912 34.424 32.500 0.021 0.000 1.170 265 K HN 0.269 nan 8.250 nan 0.000 0.443 266 Q N 1.163 120.990 119.800 0.045 0.000 2.337 266 Q HA 0.204 4.544 4.340 0.000 0.000 0.270 266 Q C -0.466 175.577 176.000 0.072 0.000 1.002 266 Q CA 0.424 56.267 55.803 0.066 0.000 0.888 266 Q CB 0.851 29.635 28.738 0.076 0.000 1.222 266 Q HN 0.408 nan 8.270 nan 0.000 0.400 267 S N 0.695 116.451 115.700 0.093 0.000 2.550 267 S HA 0.373 4.843 4.470 0.000 0.000 0.270 267 S C -1.039 173.644 174.600 0.139 0.000 1.145 267 S CA -0.881 57.373 58.200 0.090 0.000 0.852 267 S CB 2.107 65.341 63.200 0.056 0.000 1.119 267 S HN 0.486 nan 8.310 nan 0.000 0.465 268 T N 2.635 117.271 114.554 0.137 0.000 2.767 268 T HA 0.593 4.943 4.350 0.000 0.000 0.284 268 T C -0.386 174.328 174.700 0.023 0.000 0.973 268 T CA -0.350 61.840 62.100 0.149 0.000 0.996 268 T CB 0.010 69.007 68.868 0.216 0.000 0.927 268 T HN 0.333 nan 8.240 nan 0.000 0.456 269 L N 2.804 123.985 121.223 -0.069 0.000 2.322 269 L HA 0.662 5.002 4.340 0.000 0.000 0.269 269 L C 0.362 177.149 176.870 -0.139 0.000 1.012 269 L CA -1.151 53.638 54.840 -0.085 0.000 0.815 269 L CB 1.566 43.576 42.059 -0.081 0.000 1.295 269 L HN 0.406 nan 8.230 nan 0.000 0.438 273 R N -0.373 120.107 120.500 -0.033 0.000 2.280 273 R HA 0.124 4.464 4.340 0.000 0.000 0.207 273 R C 1.503 177.929 176.300 0.209 0.000 1.043 273 R CA 1.285 57.402 56.100 0.028 0.000 1.006 273 R CB -0.200 29.904 30.300 -0.326 0.000 0.885 273 R HN 0.511 nan 8.270 nan 0.000 0.467 274 S N -0.802 114.946 115.700 0.080 0.000 2.548 274 S HA 0.229 4.699 4.470 0.000 0.000 0.215 274 S C 0.955 175.547 174.600 -0.013 0.000 0.976 274 S CA 0.074 58.306 58.200 0.054 0.000 0.908 274 S CB 0.493 63.708 63.200 0.025 0.000 0.781 274 S HN 0.454 nan 8.310 nan 0.000 0.519 278 L N 1.763 123.063 121.223 0.127 0.000 2.042 278 L HA 0.210 4.550 4.340 0.000 0.000 0.210 278 L C 2.809 179.697 176.870 0.029 0.000 1.076 278 L CA 2.956 57.845 54.840 0.081 0.000 0.749 278 L CB -1.384 40.700 42.059 0.042 0.000 0.893 278 L HN 0.986 nan 8.230 nan 0.000 0.432 279 A N -0.710 122.125 122.820 0.025 0.000 1.933 279 A HA -0.271 4.049 4.320 0.000 0.000 0.218 279 A C 2.336 179.923 177.584 0.005 0.000 1.175 279 A CA 1.750 53.792 52.037 0.007 0.000 0.628 279 A CB -0.751 18.254 19.000 0.008 0.000 0.814 279 A HN 0.682 nan 8.150 nan 0.000 0.444 280 E N -0.051 120.153 120.200 0.007 0.000 2.072 280 E HA -0.095 4.255 4.350 0.000 0.000 0.191 280 E C 2.103 178.701 176.600 -0.003 0.000 0.985 280 E CA 1.065 57.464 56.400 -0.001 0.000 0.801 280 E CB -0.302 29.395 29.700 -0.005 0.000 0.750 280 E HN 0.510 nan 8.360 nan 0.000 0.452 281 A N 1.203 124.024 122.820 0.002 0.000 1.883 281 A HA -0.180 4.140 4.320 0.000 0.000 0.217 281 A C 2.227 179.814 177.584 0.004 0.000 1.186 281 A CA 1.498 53.536 52.037 0.001 0.000 0.624 281 A CB -0.782 18.224 19.000 0.011 0.000 0.822 281 A HN 0.335 nan 8.150 nan 0.000 0.444 282 L N -0.782 120.443 121.223 0.003 0.000 2.017 282 L HA -0.130 4.210 4.340 0.000 0.000 0.208 282 L C 2.843 179.711 176.870 -0.003 0.000 1.073 282 L CA 1.221 56.059 54.840 -0.002 0.000 0.745 282 L CB -0.907 41.146 42.059 -0.011 0.000 0.894 282 L HN 0.482 nan 8.230 nan 0.000 0.432 283 G N -0.312 108.486 108.800 -0.004 0.000 2.408 283 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 283 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 283 G C 1.328 176.226 174.900 -0.004 0.000 1.150 283 G CA 0.596 45.693 45.100 -0.005 0.000 0.776 283 G HN 0.323 nan 8.290 nan 0.000 0.542 284 N N 1.057 119.755 118.700 -0.004 0.000 2.381 284 N HA 0.019 4.759 4.740 0.000 0.000 0.182 284 N C 1.807 177.318 175.510 0.002 0.000 1.025 284 N CA 0.934 53.981 53.050 -0.004 0.000 0.888 284 N CB -0.152 38.330 38.487 -0.009 0.000 0.965 284 N HN 0.312 nan 8.380 nan 0.000 0.438 285 A N 0.261 123.085 122.820 0.005 0.000 2.462 285 A HA 0.185 4.505 4.320 0.000 0.000 0.261 285 A C 0.072 177.661 177.584 0.007 0.000 1.323 285 A CA -0.215 51.829 52.037 0.012 0.000 0.913 285 A CB -0.382 18.630 19.000 0.019 0.000 1.028 285 A HN 0.258 nan 8.150 nan 0.000 0.511 286 E N -1.659 118.543 120.200 0.003 0.000 2.868 286 E HA -0.168 4.182 4.350 0.000 0.000 0.278 286 E C 0.648 177.247 176.600 -0.002 0.000 1.009 286 E CA 0.499 56.900 56.400 0.001 0.000 0.856 286 E CB -2.220 27.482 29.700 0.003 0.000 1.428 286 E HN 1.896 nan 8.360 nan 0.000 0.423 287 G N -0.305 108.492 108.800 -0.005 0.000 2.814 287 G HA2 -0.269 3.691 3.960 0.000 0.000 0.677 287 G HA3 -0.269 3.691 3.960 0.000 0.000 0.677 287 G C -0.037 174.854 174.900 -0.015 0.000 1.429 287 G CA -0.425 44.669 45.100 -0.010 0.000 0.868 287 G HN 0.245 nan 8.290 nan 0.000 0.553 288 I N 0.756 121.313 120.570 -0.022 0.000 2.683 288 I HA 0.176 4.346 4.170 0.000 0.000 0.286 288 I C 1.516 177.619 176.117 -0.023 0.000 1.175 288 I CA 0.805 62.086 61.300 -0.031 0.000 1.429 288 I CB 1.062 39.040 38.000 -0.036 0.000 1.371 288 I HN 0.643 nan 8.210 nan 0.000 0.569 289 S N 6.089 121.775 115.700 -0.024 0.000 2.466 289 S HA 0.016 4.486 4.470 0.000 0.000 0.286 289 S C 1.134 175.726 174.600 -0.014 0.000 1.221 289 S CA -0.604 57.588 58.200 -0.015 0.000 1.091 289 S CB 0.471 63.664 63.200 -0.011 0.000 0.956 289 S HN 0.537 nan 8.310 nan 0.000 0.501 290 Q N 3.115 122.909 119.800 -0.010 0.000 2.167 290 Q HA 0.029 4.369 4.340 0.000 0.000 0.202 290 Q C 0.819 176.816 176.000 -0.004 0.000 0.970 290 Q CA 1.063 56.861 55.803 -0.009 0.000 0.855 290 Q CB -0.143 28.591 28.738 -0.007 0.000 0.911 290 Q HN 0.765 nan 8.270 nan 0.000 0.438 294 D N 1.096 121.492 120.400 -0.006 0.000 2.443 294 D HA 0.623 5.263 4.640 0.000 0.000 0.221 294 D C 1.027 177.314 176.300 -0.021 0.000 1.097 294 D CA -0.152 53.850 54.000 0.002 0.000 0.865 294 D CB 1.275 42.096 40.800 0.034 0.000 1.034 294 D HN 0.791 nan 8.370 nan 0.000 0.511 295 A N 2.835 125.636 122.820 -0.032 0.000 2.209 295 A HA -0.063 4.257 4.320 0.000 0.000 0.212 295 A C 1.834 179.374 177.584 -0.075 0.000 1.158 295 A CA 1.274 53.279 52.037 -0.054 0.000 0.742 295 A CB -0.490 18.484 19.000 -0.044 0.000 0.790 295 A HN 0.610 nan 8.150 nan 0.000 0.472 296 T N -3.747 110.770 114.554 -0.062 0.000 3.113 296 T HA 0.218 4.568 4.350 0.000 0.000 0.256 296 T C 1.006 175.610 174.700 -0.159 0.000 1.131 296 T CA 0.822 62.871 62.100 -0.084 0.000 1.074 296 T CB 0.009 68.853 68.868 -0.040 0.000 0.944 296 T HN 0.413 nan 8.240 nan 0.000 0.516 297 G N 1.372 110.087 108.800 -0.142 0.000 4.829 297 G HA2 0.586 4.546 3.960 0.000 0.000 0.320 297 G HA3 0.586 4.546 3.960 0.000 0.000 0.320 297 G C -0.442 174.287 174.900 -0.284 0.000 1.445 297 G CA -0.684 44.291 45.100 -0.208 0.000 1.151 297 G HN 0.542 nan 8.290 nan 0.000 0.572 298 I N 1.124 121.410 120.570 -0.473 0.000 2.330 298 I HA 0.475 4.645 4.170 0.000 0.000 0.289 298 I C -0.806 175.084 176.117 -0.379 0.000 1.001 298 I CA -0.651 60.482 61.300 -0.280 0.000 1.193 298 I CB 1.223 39.110 38.000 -0.189 0.000 1.345 298 I HN 0.077 nan 8.210 nan 0.000 0.461 299 F N 5.106 125.085 119.950 0.049 0.000 2.546 299 F HA 0.613 5.140 4.527 0.000 0.000 0.320 299 F C -0.153 175.703 175.800 0.094 0.000 1.076 299 F CA -0.946 57.111 58.000 0.095 0.000 0.928 299 F CB 2.001 41.117 39.000 0.193 0.000 1.189 299 F HN -0.050 nan 8.300 nan 0.000 0.465 300 V N 3.273 123.368 119.914 0.302 0.000 2.448 300 V HA 0.509 4.629 4.120 0.000 0.000 0.295 300 V C -0.741 175.581 176.094 0.379 0.000 1.025 300 V CA -0.825 61.646 62.300 0.286 0.000 0.859 300 V CB 1.713 33.639 31.823 0.171 0.000 0.988 300 V HN 0.501 nan 8.190 nan 0.000 0.431 301 V N 5.732 125.829 119.914 0.306 0.000 2.398 301 V HA 0.616 4.736 4.120 0.000 0.000 0.286 301 V C 0.002 176.251 176.094 0.258 0.000 1.026 301 V CA -0.634 61.807 62.300 0.235 0.000 0.868 301 V CB 1.557 33.469 31.823 0.148 0.000 0.982 301 V HN 0.900 nan 8.190 nan 0.000 0.443 302 R N 3.722 124.373 120.500 0.250 0.000 2.532 302 R HA 0.407 4.747 4.340 0.000 0.000 0.297 302 R C -0.384 176.023 176.300 0.178 0.000 0.984 302 R CA -0.601 55.653 56.100 0.257 0.000 0.884 302 R CB 1.725 32.249 30.300 0.373 0.000 1.182 302 R HN 0.843 nan 8.270 nan 0.000 0.442 303 Q N 3.631 123.523 119.800 0.154 0.000 2.315 303 Q HA 0.030 4.370 4.340 0.000 0.000 0.289 303 Q C -1.236 174.822 176.000 0.096 0.000 1.044 303 Q CA 0.046 55.912 55.803 0.105 0.000 0.920 303 Q CB 0.758 29.548 28.738 0.086 0.000 1.214 303 Q HN 0.487 nan 8.270 nan 0.000 0.392 304 L N 4.785 126.052 121.223 0.073 0.000 2.305 304 L HA 0.434 4.774 4.340 0.000 0.000 0.284 304 L C -1.203 175.695 176.870 0.047 0.000 1.013 304 L CA -0.015 54.866 54.840 0.068 0.000 0.819 304 L CB 1.376 43.477 42.059 0.070 0.000 1.227 304 L HN 0.562 nan 8.230 nan 0.000 0.417 305 K N 3.804 124.229 120.400 0.043 0.000 2.138 305 K HA 0.611 4.931 4.320 0.000 0.000 0.263 305 K C 0.631 177.246 176.600 0.026 0.000 0.965 305 K CA -0.251 56.053 56.287 0.028 0.000 0.868 305 K CB 1.492 34.006 32.500 0.024 0.000 1.083 305 K HN 0.850 nan 8.250 nan 0.000 0.443 306 G N 2.230 111.041 108.800 0.018 0.000 2.225 306 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 306 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 306 G C -0.207 174.706 174.900 0.022 0.000 1.024 306 G CA 0.667 45.777 45.100 0.017 0.000 0.784 306 G HN 0.778 nan 8.290 nan 0.000 0.507 307 D N -1.469 118.947 120.400 0.026 0.000 2.389 307 D HA 0.504 5.144 4.640 0.000 0.000 0.247 307 D C 1.410 177.724 176.300 0.023 0.000 1.128 307 D CA -0.418 53.600 54.000 0.031 0.000 0.884 307 D CB 0.509 41.332 40.800 0.038 0.000 1.194 307 D HN 0.072 nan 8.370 nan 0.000 0.441 308 R N 0.988 121.502 120.500 0.024 0.000 2.300 308 R HA 0.100 4.440 4.340 0.000 0.000 0.199 308 R C 1.103 177.413 176.300 0.017 0.000 0.920 308 R CA 0.728 56.839 56.100 0.018 0.000 1.046 308 R CB 0.169 30.480 30.300 0.018 0.000 0.984 308 R HN 0.537 nan 8.270 nan 0.000 0.493 309 T N -4.154 110.412 114.554 0.021 0.000 3.214 309 T HA 0.310 4.660 4.350 0.000 0.000 0.264 309 T C 1.134 175.845 174.700 0.018 0.000 1.012 309 T CA 0.117 62.227 62.100 0.018 0.000 0.901 309 T CB 0.665 69.544 68.868 0.019 0.000 1.070 309 T HN 0.207 nan 8.240 nan 0.000 0.561 310 G N 1.666 110.477 108.800 0.018 0.000 2.179 310 G HA2 -0.249 3.712 3.960 0.000 0.000 0.260 310 G HA3 -0.249 3.712 3.960 0.000 0.000 0.260 310 G C 0.074 174.987 174.900 0.022 0.000 0.977 310 G CA -0.169 44.942 45.100 0.018 0.000 0.641 310 G HN 0.575 nan 8.290 nan 0.000 0.533 311 K N 0.591 121.006 120.400 0.026 0.000 2.350 311 K HA 0.477 4.797 4.320 0.000 0.000 0.279 311 K C 1.608 178.227 176.600 0.031 0.000 1.027 311 K CA 0.027 56.333 56.287 0.031 0.000 0.969 311 K CB 0.918 33.440 32.500 0.037 0.000 0.954 311 K HN 0.644 nan 8.250 nan 0.000 0.474 312 I N -1.761 118.827 120.570 0.030 0.000 4.181 312 I HA 0.354 4.524 4.170 0.000 0.000 0.331 312 I C 0.319 176.458 176.117 0.036 0.000 1.312 312 I CA -0.286 61.028 61.300 0.023 0.000 1.146 312 I CB 0.737 38.739 38.000 0.004 0.000 1.074 312 I HN 0.305 nan 8.210 nan 0.000 0.402 313 A N 0.553 123.400 122.820 0.044 0.000 2.589 313 A HA 0.633 4.953 4.320 0.000 0.000 0.296 313 A C -1.868 175.745 177.584 0.049 0.000 1.062 313 A CA -0.601 51.468 52.037 0.054 0.000 0.686 313 A CB 1.202 20.231 19.000 0.048 0.000 1.282 313 A HN 0.098 nan 8.150 nan 0.000 0.404 314 D N 0.892 121.319 120.400 0.046 0.000 2.163 314 D HA 0.639 5.279 4.640 0.000 0.000 0.248 314 D C -0.707 175.511 176.300 -0.137 0.000 1.035 314 D CA 0.261 54.234 54.000 -0.045 0.000 0.872 314 D CB 1.708 42.423 40.800 -0.142 0.000 1.183 314 D HN 0.421 nan 8.370 nan 0.000 0.445 315 I N 2.207 122.679 120.570 -0.163 0.000 2.418 315 I HA 0.225 4.395 4.170 0.000 0.000 0.287 315 I C -1.005 175.075 176.117 -0.062 0.000 1.008 315 I CA -0.823 60.463 61.300 -0.023 0.000 1.104 315 I CB 1.169 39.204 38.000 0.058 0.000 1.264 315 I HN 0.160 nan 8.210 nan 0.000 0.438 316 Y N 4.733 125.186 120.300 0.255 0.000 2.331 316 Y HA 0.453 5.003 4.550 0.000 0.000 0.338 316 Y C 0.102 176.031 175.900 0.048 0.000 0.976 316 Y CA -0.578 57.606 58.100 0.140 0.000 1.137 316 Y CB 1.321 39.750 38.460 -0.052 0.000 1.172 316 Y HN 0.461 nan 8.280 nan 0.000 0.478 317 Q N 3.755 123.621 119.800 0.110 0.000 2.333 317 Q HA 0.492 4.832 4.340 0.000 0.000 0.265 317 Q C -1.841 174.030 176.000 -0.215 0.000 0.989 317 Q CA -1.093 54.572 55.803 -0.229 0.000 0.842 317 Q CB 1.244 29.835 28.738 -0.246 0.000 1.262 317 Q HN 0.741 nan 8.270 nan 0.000 0.451 318 L N 4.777 125.822 121.223 -0.298 0.000 2.272 318 L HA 0.407 4.747 4.340 0.000 0.000 0.289 318 L C -0.880 175.864 176.870 -0.212 0.000 1.032 318 L CA -0.222 54.495 54.840 -0.205 0.000 0.810 318 L CB 1.220 43.165 42.059 -0.190 0.000 1.205 318 L HN 0.602 nan 8.230 nan 0.000 0.422 319 N N 4.410 123.025 118.700 -0.141 0.000 2.439 319 N HA 0.301 5.041 4.740 0.000 0.000 0.243 319 N C -0.138 175.321 175.510 -0.085 0.000 1.088 319 N CA 0.314 53.296 53.050 -0.113 0.000 0.940 319 N CB 1.192 39.634 38.487 -0.074 0.000 1.180 319 N HN 0.706 nan 8.380 nan 0.000 0.505 320 A N 3.484 126.250 122.820 -0.089 0.000 2.713 320 A HA 0.096 4.416 4.320 0.000 0.000 0.296 320 A C 1.494 179.048 177.584 -0.049 0.000 1.255 320 A CA -0.366 51.633 52.037 -0.064 0.000 0.955 320 A CB -0.150 18.810 19.000 -0.067 0.000 1.149 320 A HN 0.755 nan 8.150 nan 0.000 0.538 321 Q N 0.532 120.304 119.800 -0.046 0.000 2.135 321 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 321 Q C 0.348 176.332 176.000 -0.026 0.000 0.981 321 Q CA 1.499 57.282 55.803 -0.033 0.000 0.856 321 Q CB 0.086 28.807 28.738 -0.029 0.000 0.902 321 Q HN 0.610 nan 8.270 nan 0.000 0.425 322 D N -1.210 119.175 120.400 -0.025 0.000 2.317 322 D HA 0.165 4.805 4.640 0.000 0.000 0.234 322 D C 0.184 176.471 176.300 -0.022 0.000 1.112 322 D CA 0.283 54.271 54.000 -0.020 0.000 0.840 322 D CB 1.451 42.241 40.800 -0.017 0.000 1.078 322 D HN 0.274 nan 8.370 nan 0.000 0.486 323 A N 3.149 125.957 122.820 -0.019 0.000 2.070 323 A HA -0.171 4.149 4.320 0.000 0.000 0.220 323 A C 2.061 179.635 177.584 -0.017 0.000 1.159 323 A CA 1.773 53.799 52.037 -0.019 0.000 0.656 323 A CB -0.441 18.550 19.000 -0.016 0.000 0.800 323 A HN 0.638 nan 8.150 nan 0.000 0.453 324 S N 0.097 115.789 115.700 -0.013 0.000 2.447 324 S HA 0.280 4.750 4.470 0.000 0.000 0.233 324 S C 1.253 175.846 174.600 -0.011 0.000 1.006 324 S CA 0.552 58.746 58.200 -0.010 0.000 0.957 324 S CB -0.828 62.367 63.200 -0.007 0.000 0.773 324 S HN 0.937 nan 8.310 nan 0.000 0.507 328 L N 1.111 122.342 121.223 0.013 0.000 2.093 328 L HA 0.075 4.415 4.340 0.000 0.000 0.208 328 L C 2.477 179.378 176.870 0.052 0.000 1.085 328 L CA 2.073 56.932 54.840 0.030 0.000 0.755 328 L CB -0.814 41.256 42.059 0.019 0.000 0.904 328 L HN 0.546 nan 8.230 nan 0.000 0.435 329 G N -0.278 108.534 108.800 0.021 0.000 2.448 329 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 329 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 329 G C 1.643 176.581 174.900 0.063 0.000 1.127 329 G CA 1.227 46.347 45.100 0.033 0.000 0.766 329 G HN 0.463 nan 8.290 nan 0.000 0.552 330 T N -1.874 112.703 114.554 0.039 0.000 3.072 330 T HA 0.119 4.469 4.350 0.000 0.000 0.266 330 T C 1.708 176.427 174.700 0.032 0.000 1.127 330 T CA 1.342 63.460 62.100 0.029 0.000 1.107 330 T CB 0.033 68.909 68.868 0.015 0.000 0.910 330 T HN 0.439 nan 8.240 nan 0.000 0.513 331 E N -0.601 119.629 120.200 0.051 0.000 2.511 331 E HA 0.304 4.654 4.350 0.000 0.000 0.209 331 E C -0.417 176.201 176.600 0.029 0.000 0.986 331 E CA -0.474 55.944 56.400 0.029 0.000 0.974 331 E CB 0.363 30.080 29.700 0.028 0.000 1.030 331 E HN 0.551 nan 8.360 nan 0.000 0.490 332 F N 3.013 122.921 119.950 -0.069 0.000 2.404 332 F HA 0.166 4.693 4.527 0.000 0.000 0.358 332 F C -0.005 175.735 175.800 -0.101 0.000 1.120 332 F CA -0.806 57.132 58.000 -0.103 0.000 1.144 332 F CB 0.610 39.543 39.000 -0.112 0.000 1.133 332 F HN -0.242 nan 8.300 nan 0.000 0.495 333 Q N 7.022 126.514 119.800 -0.514 0.000 2.288 333 Q HA 0.304 4.644 4.340 0.000 0.000 0.258 333 Q C -0.363 175.442 176.000 -0.325 0.000 0.957 333 Q CA -0.289 55.319 55.803 -0.324 0.000 0.919 333 Q CB 1.775 30.331 28.738 -0.302 0.000 1.185 333 Q HN 0.720 nan 8.270 nan 0.000 0.408 334 L N 1.910 123.087 121.223 -0.076 0.000 2.418 334 L HA 0.243 4.583 4.340 0.000 0.000 0.265 334 L C 0.649 177.482 176.870 -0.062 0.000 1.143 334 L CA -0.264 54.575 54.840 -0.003 0.000 0.809 334 L CB 0.375 42.455 42.059 0.035 0.000 1.124 334 L HN 0.397 nan 8.230 nan 0.000 0.456 335 Q N 1.581 121.369 119.800 -0.021 0.000 2.348 335 Q HA 0.415 4.755 4.340 0.000 0.000 0.271 335 Q C -2.396 173.601 176.000 -0.005 0.000 1.067 335 Q CA -2.070 53.725 55.803 -0.013 0.000 0.839 335 Q CB 1.883 30.631 28.738 0.017 0.000 1.354 335 Q HN 0.328 nan 8.270 nan 0.000 0.447 336 P HA -0.110 nan 4.420 nan 0.000 0.264 336 P C -1.116 176.235 177.300 0.086 0.000 1.183 336 P CA 0.766 63.826 63.100 -0.066 0.000 0.763 336 P CB 0.097 31.833 31.700 0.060 0.000 0.807 337 Y N -1.206 119.056 120.300 -0.063 0.000 4.936 337 Y HA -0.248 4.302 4.550 0.000 0.000 0.260 337 Y C 0.674 176.673 175.900 0.166 0.000 0.928 337 Y CA 0.590 58.746 58.100 0.092 0.000 1.869 337 Y CB -2.584 36.014 38.460 0.229 0.000 1.344 337 Y HN 0.355 nan 8.280 nan 0.000 0.521 338 D N 1.206 121.679 120.400 0.122 0.000 2.472 338 D HA 0.271 4.911 4.640 0.000 0.000 0.237 338 D C 0.444 176.874 176.300 0.217 0.000 1.141 338 D CA 0.601 54.708 54.000 0.177 0.000 0.875 338 D CB 0.481 41.357 40.800 0.126 0.000 1.192 338 D HN 0.231 nan 8.370 nan 0.000 0.450 339 I N 1.787 122.537 120.570 0.299 0.000 2.359 339 I HA 0.167 4.337 4.170 0.000 0.000 0.294 339 I C -0.202 176.070 176.117 0.260 0.000 0.987 339 I CA -0.819 60.674 61.300 0.321 0.000 1.225 339 I CB 1.643 39.823 38.000 0.301 0.000 1.366 339 I HN -0.062 nan 8.210 nan 0.000 0.466 340 V N 7.024 127.077 119.914 0.231 0.000 2.370 340 V HA 0.268 4.388 4.120 0.000 0.000 0.279 340 V C -0.902 175.350 176.094 0.263 0.000 1.029 340 V CA -0.626 61.797 62.300 0.205 0.000 0.870 340 V CB 1.061 32.956 31.823 0.119 0.000 0.984 340 V HN 0.484 nan 8.190 nan 0.000 0.451 341 Y N 4.893 125.298 120.300 0.176 0.000 2.376 341 Y HA 0.721 5.271 4.550 0.000 0.000 0.340 341 Y C -0.708 175.323 175.900 0.219 0.000 0.965 341 Y CA -0.885 57.320 58.100 0.176 0.000 1.078 341 Y CB 2.051 40.601 38.460 0.149 0.000 1.193 341 Y HN 0.366 nan 8.280 nan 0.000 0.452 342 V N 5.734 125.212 119.914 -0.727 0.000 2.409 342 V HA 0.308 4.428 4.120 0.000 0.000 0.291 342 V C -0.068 175.561 176.094 -0.775 0.000 1.020 342 V CA -0.828 61.160 62.300 -0.520 0.000 0.848 342 V CB 1.531 33.210 31.823 -0.241 0.000 0.990 342 V HN 0.930 nan 8.190 nan 0.000 0.430 343 T N 3.564 117.905 114.554 -0.355 0.000 2.903 343 T HA 0.156 4.506 4.350 0.000 0.000 0.314 343 T C 0.485 175.158 174.700 -0.045 0.000 1.078 343 T CA 0.118 62.176 62.100 -0.069 0.000 1.114 343 T CB 0.382 69.360 68.868 0.183 0.000 0.987 343 T HN 0.748 nan 8.240 nan 0.000 0.548 344 T N 2.502 117.078 114.554 0.037 0.000 2.845 344 T HA 0.521 4.872 4.350 0.000 0.000 0.288 344 T C 0.530 175.264 174.700 0.057 0.000 0.980 344 T CA -0.754 61.371 62.100 0.041 0.000 1.071 344 T CB 0.972 69.879 68.868 0.065 0.000 0.941 344 T HN 0.778 nan 8.240 nan 0.000 0.487 345 A N 5.147 127.993 122.820 0.042 0.000 2.567 345 A HA 0.265 4.585 4.320 0.000 0.000 0.240 345 A C -0.975 176.649 177.584 0.068 0.000 1.053 345 A CA -0.970 51.095 52.037 0.046 0.000 0.755 345 A CB -0.306 18.714 19.000 0.034 0.000 0.978 345 A HN 0.554 nan 8.150 nan 0.000 0.507 346 P HA -0.237 nan 4.420 nan 0.000 0.219 346 P C 1.406 178.776 177.300 0.117 0.000 1.161 346 P CA 1.406 64.556 63.100 0.083 0.000 0.909 346 P CB -0.015 31.714 31.700 0.049 0.000 0.793 347 L N -1.705 119.570 121.223 0.086 0.000 2.201 347 L HA -0.119 4.221 4.340 0.000 0.000 0.212 347 L C 2.351 179.332 176.870 0.185 0.000 1.105 347 L CA 1.001 55.913 54.840 0.120 0.000 0.775 347 L CB -0.713 41.375 42.059 0.048 0.000 0.913 347 L HN -0.108 nan 8.230 nan 0.000 0.440 348 V N -0.294 119.694 119.914 0.124 0.000 2.358 348 V HA -0.229 3.891 4.120 0.000 0.000 0.246 348 V C 2.572 178.735 176.094 0.115 0.000 1.047 348 V CA 1.549 63.913 62.300 0.106 0.000 1.035 348 V CB -0.575 31.288 31.823 0.067 0.000 0.658 348 V HN 0.424 nan 8.190 nan 0.000 0.452 349 R N -0.756 119.818 120.500 0.125 0.000 2.081 349 R HA -0.213 4.127 4.340 0.000 0.000 0.235 349 R C 2.241 178.620 176.300 0.133 0.000 1.131 349 R CA 1.912 58.080 56.100 0.112 0.000 0.960 349 R CB -0.534 29.834 30.300 0.115 0.000 0.856 349 R HN 0.732 nan 8.270 nan 0.000 0.436 350 W N 2.588 123.896 121.300 0.014 0.000 2.333 350 W HA -0.244 4.416 4.660 0.000 0.000 0.316 350 W C 1.435 177.959 176.519 0.008 0.000 1.215 350 W CA 1.787 59.138 57.345 0.010 0.000 1.278 350 W CB -0.483 28.982 29.460 0.008 0.000 1.154 350 W HN 0.081 nan 8.180 nan 0.000 0.486 351 N N 0.575 119.347 118.700 0.119 0.000 2.309 351 N HA -0.141 4.599 4.740 0.000 0.000 0.182 351 N C 1.901 177.365 175.510 -0.076 0.000 1.018 351 N CA 1.352 54.396 53.050 -0.009 0.000 0.876 351 N CB -0.390 38.164 38.487 0.113 0.000 0.972 351 N HN 0.136 nan 8.380 nan 0.000 0.434 352 R N -0.700 119.776 120.500 -0.040 0.000 2.189 352 R HA -0.005 4.335 4.340 0.000 0.000 0.223 352 R C 1.673 177.913 176.300 -0.100 0.000 1.092 352 R CA 0.769 56.841 56.100 -0.048 0.000 0.989 352 R CB 0.000 30.294 30.300 -0.010 0.000 0.876 352 R HN 0.127 nan 8.270 nan 0.000 0.457 353 V N 0.800 120.607 119.914 -0.178 0.000 2.300 353 V HA -0.164 3.956 4.120 0.000 0.000 0.241 353 V C 2.175 178.100 176.094 -0.281 0.000 1.034 353 V CA 1.200 63.361 62.300 -0.232 0.000 1.021 353 V CB -0.256 31.387 31.823 -0.301 0.000 0.662 353 V HN 0.171 nan 8.190 nan 0.000 0.458 354 I N 1.723 122.036 120.570 -0.429 0.000 2.264 354 I HA -0.202 3.968 4.170 0.000 0.000 0.248 354 I C 2.704 178.711 176.117 -0.183 0.000 1.111 354 I CA 2.227 63.307 61.300 -0.366 0.000 1.382 354 I CB -1.570 36.155 38.000 -0.458 0.000 1.060 354 I HN 0.543 nan 8.210 nan 0.000 0.418 355 S N 0.519 116.137 115.700 -0.136 0.000 2.474 355 S HA -0.153 4.317 4.470 0.000 0.000 0.235 355 S C 1.619 176.178 174.600 -0.067 0.000 0.997 355 S CA 0.652 58.807 58.200 -0.075 0.000 0.949 355 S CB -0.278 62.894 63.200 -0.047 0.000 0.766 355 S HN 0.434 nan 8.310 nan 0.000 0.517 356 Q N 0.492 120.242 119.800 -0.083 0.000 2.451 356 Q HA 0.348 4.688 4.340 0.000 0.000 0.206 356 Q C 1.721 177.682 176.000 -0.065 0.000 0.947 356 Q CA 0.423 56.187 55.803 -0.065 0.000 0.937 356 Q CB -0.234 28.465 28.738 -0.065 0.000 1.025 356 Q HN 0.591 nan 8.270 nan 0.000 0.511 357 L N -0.594 120.581 121.223 -0.081 0.000 2.500 357 L HA 0.027 4.367 4.340 0.000 0.000 0.219 357 L C 2.102 178.942 176.870 -0.049 0.000 1.057 357 L CA 0.250 55.047 54.840 -0.070 0.000 0.854 357 L CB -0.133 41.867 42.059 -0.098 0.000 1.078 357 L HN 0.002 nan 8.230 nan 0.000 0.480 358 V N -2.419 117.466 119.914 -0.049 0.000 2.427 358 V HA -0.042 4.078 4.120 0.000 0.000 0.248 358 V C -0.409 175.672 176.094 -0.021 0.000 1.051 358 V CA 0.896 63.176 62.300 -0.033 0.000 1.048 358 V CB -2.176 29.628 31.823 -0.031 0.000 0.666 358 V HN 0.244 nan 8.190 nan 0.000 0.456 359 P HA -0.068 nan 4.420 nan 0.000 0.218 359 P C 1.829 179.128 177.300 -0.002 0.000 1.148 359 P CA 1.996 65.091 63.100 -0.008 0.000 0.822 359 P CB -0.292 31.402 31.700 -0.009 0.000 0.784 360 T N -0.291 114.258 114.554 -0.008 0.000 2.770 360 T HA -0.078 4.272 4.350 0.000 0.000 0.263 360 T C 1.689 176.394 174.700 0.008 0.000 1.039 360 T CA 0.932 63.030 62.100 -0.002 0.000 1.142 360 T CB -0.662 68.200 68.868 -0.011 0.000 0.868 360 T HN -0.059 nan 8.240 nan 0.000 0.435 361 I N 1.931 122.503 120.570 0.003 0.000 2.151 361 I HA -0.159 4.011 4.170 0.000 0.000 0.243 361 I C 2.764 178.905 176.117 0.040 0.000 1.080 361 I CA 1.447 62.756 61.300 0.015 0.000 1.339 361 I CB -1.714 36.284 38.000 -0.004 0.000 1.039 361 I HN 0.290 nan 8.210 nan 0.000 0.409 362 S N 0.967 116.680 115.700 0.023 0.000 2.383 362 S HA -0.087 4.383 4.470 0.000 0.000 0.227 362 S C 2.194 176.846 174.600 0.086 0.000 1.026 362 S CA 1.417 59.642 58.200 0.041 0.000 0.981 362 S CB -0.681 62.524 63.200 0.009 0.000 0.818 362 S HN 0.484 nan 8.310 nan 0.000 0.472 363 G N 0.856 109.687 108.800 0.052 0.000 2.404 363 G HA2 -0.100 3.860 3.960 0.000 0.000 0.215 363 G HA3 -0.100 3.860 3.960 0.000 0.000 0.215 363 G C 1.490 176.417 174.900 0.044 0.000 1.174 363 G CA 0.990 46.116 45.100 0.044 0.000 0.780 363 G HN 0.473 nan 8.290 nan 0.000 0.537 364 V N 0.586 120.527 119.914 0.045 0.000 2.407 364 V HA -0.206 3.914 4.120 0.000 0.000 0.248 364 V C 2.457 178.574 176.094 0.039 0.000 1.055 364 V CA 2.000 64.320 62.300 0.032 0.000 1.049 364 V CB -0.621 31.219 31.823 0.028 0.000 0.662 364 V HN 0.567 nan 8.190 nan 0.000 0.455 365 H N 0.244 119.305 119.070 -0.015 0.000 2.290 365 H HA -0.115 4.441 4.556 0.000 0.000 0.298 365 H C 0.907 176.220 175.328 -0.024 0.000 1.087 365 H CA 1.746 57.782 56.048 -0.019 0.000 1.291 365 H CB 0.003 29.758 29.762 -0.013 0.000 1.369 365 H HN 0.396 nan 8.280 nan 0.000 0.492 369 E N 1.336 121.348 120.200 -0.314 0.000 2.118 369 E HA -0.109 4.241 4.350 0.000 0.000 0.195 369 E C 1.839 178.175 176.600 -0.439 0.000 0.992 369 E CA 1.808 57.939 56.400 -0.447 0.000 0.804 369 E CB -0.074 29.374 29.700 -0.420 0.000 0.741 369 E HN 0.431 nan 8.360 nan 0.000 0.458 370 T N 0.675 115.138 114.554 -0.150 0.000 2.701 370 T HA -0.114 4.236 4.350 0.000 0.000 0.263 370 T C 2.126 176.834 174.700 0.013 0.000 1.040 370 T CA 1.034 63.155 62.100 0.035 0.000 1.147 370 T CB -0.288 68.611 68.868 0.052 0.000 0.865 370 T HN -0.024 nan 8.240 nan 0.000 0.426 371 V N 1.544 121.435 119.914 -0.039 0.000 2.392 371 V HA -0.194 3.926 4.120 0.000 0.000 0.249 371 V C 2.628 178.696 176.094 -0.042 0.000 1.059 371 V CA 1.740 64.024 62.300 -0.028 0.000 1.051 371 V CB -0.644 31.157 31.823 -0.038 0.000 0.658 371 V HN 0.354 nan 8.190 nan 0.000 0.455 372 R N -1.228 119.200 120.500 -0.120 0.000 2.081 372 R HA -0.182 4.158 4.340 0.000 0.000 0.235 372 R C 2.374 178.633 176.300 -0.068 0.000 1.131 372 R CA 1.826 57.840 56.100 -0.143 0.000 0.960 372 R CB -0.316 29.826 30.300 -0.263 0.000 0.856 372 R HN 0.497 nan 8.270 nan 0.000 0.436 373 Y N 0.717 121.002 120.300 -0.025 0.000 2.181 373 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 373 Y C 2.206 178.097 175.900 -0.014 0.000 1.146 373 Y CA 0.722 58.811 58.100 -0.018 0.000 1.164 373 Y CB -0.347 38.102 38.460 -0.018 0.000 0.982 373 Y HN 0.063 nan 8.280 nan 0.000 0.515 374 I N 0.111 120.770 120.570 0.148 0.000 2.208 374 I HA -0.267 3.903 4.170 0.000 0.000 0.245 374 I C 1.492 177.640 176.117 0.051 0.000 1.097 374 I CA 1.239 62.585 61.300 0.077 0.000 1.363 374 I CB -1.235 36.793 38.000 0.047 0.000 1.051 374 I HN 0.056 nan 8.210 nan 0.000 0.413 375 K N 2.471 122.893 120.400 0.037 0.000 3.271 375 K HA -0.079 4.241 4.320 0.000 0.000 0.281 375 K C 0.736 177.359 176.600 0.039 0.000 1.000 375 K CA -0.045 56.257 56.287 0.025 0.000 1.087 375 K CB -0.658 31.846 32.500 0.006 0.000 1.214 375 K HN 0.260 nan 8.250 nan 0.000 0.313 376 R N 0.000 120.529 120.500 0.049 0.000 2.786 376 R HA 0.000 4.340 4.340 0.000 0.000 0.208 376 R CA 0.000 56.133 56.100 0.055 0.000 0.921 376 R CB 0.000 30.319 30.300 0.032 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535