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 2gc4_1_A DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE FAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDcYHI FPTAPDTFFM HcRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.586 176.600 -0.023 0.000 1.382 5 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 5 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 6 A N 1.991 124.793 122.820 -0.031 0.000 2.273 6 A HA 0.509 4.816 4.320 -0.022 0.000 0.315 6 A C -0.783 176.778 177.584 -0.038 0.000 1.256 6 A CA -0.344 51.676 52.037 -0.028 0.000 0.851 6 A CB 0.617 19.602 19.000 -0.026 0.000 1.172 6 A HN 0.080 nan 8.150 nan 0.000 0.508 7 E N 1.797 121.978 120.200 -0.032 0.000 2.259 7 E HA 0.366 4.703 4.350 -0.022 0.000 0.281 7 E C 0.393 176.971 176.600 -0.037 0.000 1.027 7 E CA -0.299 56.079 56.400 -0.037 0.000 0.838 7 E CB 1.176 30.859 29.700 -0.029 0.000 1.066 7 E HN 0.748 nan 8.360 nan 0.000 0.401 8 T N -0.396 114.129 114.554 -0.050 0.000 2.849 8 T HA 0.003 4.340 4.350 -0.022 0.000 0.284 8 T C 1.104 175.782 174.700 -0.036 0.000 1.004 8 T CA -0.594 61.478 62.100 -0.047 0.000 1.021 8 T CB 1.534 70.357 68.868 -0.075 0.000 1.013 8 T HN 0.561 nan 8.240 nan 0.000 0.527 9 Q N 0.600 120.384 119.800 -0.027 0.000 2.181 9 Q HA -0.133 4.194 4.340 -0.022 0.000 0.205 9 Q C 2.291 178.274 176.000 -0.029 0.000 0.980 9 Q CA 1.667 57.456 55.803 -0.023 0.000 0.862 9 Q CB -0.685 28.043 28.738 -0.018 0.000 0.905 9 Q HN 0.912 nan 8.270 nan 0.000 0.429 10 A N 1.084 123.882 122.820 -0.037 0.000 1.855 10 A HA -0.262 4.045 4.320 -0.022 0.000 0.215 10 A C 1.974 179.535 177.584 -0.038 0.000 1.191 10 A CA 1.616 53.630 52.037 -0.038 0.000 0.613 10 A CB -0.746 18.226 19.000 -0.047 0.000 0.829 10 A HN 0.684 nan 8.150 nan 0.000 0.442 11 Q N -0.692 119.081 119.800 -0.045 0.000 2.297 11 Q HA -0.098 4.229 4.340 -0.022 0.000 0.204 11 Q C 1.718 177.698 176.000 -0.033 0.000 0.962 11 Q CA 1.447 57.225 55.803 -0.042 0.000 0.879 11 Q CB -0.291 28.417 28.738 -0.051 0.000 0.947 11 Q HN 0.777 nan 8.270 nan 0.000 0.462 12 E N 0.809 120.991 120.200 -0.030 0.000 2.072 12 E HA -0.119 4.218 4.350 -0.022 0.000 0.190 12 E C 1.400 177.987 176.600 -0.021 0.000 0.982 12 E CA 1.609 57.995 56.400 -0.024 0.000 0.803 12 E CB 0.165 29.852 29.700 -0.021 0.000 0.755 12 E HN 0.432 nan 8.360 nan 0.000 0.453 13 T N 0.835 115.376 114.554 -0.022 0.000 2.777 13 T HA -0.146 4.191 4.350 -0.022 0.000 0.266 13 T C 1.768 176.457 174.700 -0.019 0.000 1.040 13 T CA 1.285 63.373 62.100 -0.019 0.000 1.141 13 T CB -0.144 68.713 68.868 -0.020 0.000 0.868 13 T HN 0.245 nan 8.240 nan 0.000 0.444 14 Q N 0.427 120.214 119.800 -0.021 0.000 2.084 14 Q HA -0.019 4.308 4.340 -0.022 0.000 0.202 14 Q C 2.774 178.763 176.000 -0.018 0.000 0.978 14 Q CA 1.390 57.180 55.803 -0.020 0.000 0.844 14 Q CB -0.492 28.231 28.738 -0.024 0.000 0.898 14 Q HN 0.578 nan 8.270 nan 0.000 0.426 15 G N 0.729 109.518 108.800 -0.019 0.000 2.422 15 G HA2 -0.277 3.670 3.960 -0.022 0.000 0.218 15 G HA3 -0.277 3.670 3.960 -0.022 0.000 0.218 15 G C 1.259 176.151 174.900 -0.014 0.000 1.146 15 G CA 0.596 45.686 45.100 -0.017 0.000 0.769 15 G HN 0.283 nan 8.290 nan 0.000 0.547 16 Q N 0.044 119.835 119.800 -0.014 0.000 2.083 16 Q HA 0.121 4.448 4.340 -0.022 0.000 0.198 16 Q C 3.024 179.017 176.000 -0.011 0.000 0.969 16 Q CA 1.034 56.830 55.803 -0.012 0.000 0.838 16 Q CB -0.213 28.517 28.738 -0.012 0.000 0.900 16 Q HN 0.457 nan 8.270 nan 0.000 0.436 17 A N 1.147 123.960 122.820 -0.012 0.000 1.933 17 A HA -0.133 4.174 4.320 -0.022 0.000 0.218 17 A C 2.265 179.843 177.584 -0.010 0.000 1.175 17 A CA 1.626 53.657 52.037 -0.011 0.000 0.628 17 A CB -0.716 18.277 19.000 -0.012 0.000 0.814 17 A HN 0.392 nan 8.150 nan 0.000 0.444 18 A N -0.317 122.496 122.820 -0.011 0.000 1.930 18 A HA 0.241 4.548 4.320 -0.022 0.000 0.217 18 A C 2.461 180.040 177.584 -0.008 0.000 1.175 18 A CA 1.819 53.850 52.037 -0.010 0.000 0.627 18 A CB -0.855 18.139 19.000 -0.011 0.000 0.815 18 A HN 0.970 nan 8.150 nan 0.000 0.443 19 A N -0.391 122.424 122.820 -0.009 0.000 1.898 19 A HA -0.123 4.184 4.320 -0.022 0.000 0.216 19 A C 2.242 179.822 177.584 -0.007 0.000 1.181 19 A CA 1.522 53.554 52.037 -0.007 0.000 0.620 19 A CB -0.492 18.503 19.000 -0.008 0.000 0.819 19 A HN 0.500 nan 8.150 nan 0.000 0.442 20 R N -0.580 119.916 120.500 -0.007 0.000 2.083 20 R HA -0.172 4.155 4.340 -0.022 0.000 0.237 20 R C 2.422 178.719 176.300 -0.006 0.000 1.137 20 R CA 1.520 57.616 56.100 -0.006 0.000 0.951 20 R CB -0.400 29.896 30.300 -0.007 0.000 0.851 20 R HN 0.499 nan 8.270 nan 0.000 0.434 21 A N 0.427 123.244 122.820 -0.006 0.000 1.902 21 A HA -0.116 4.191 4.320 -0.022 0.000 0.217 21 A C 2.297 179.878 177.584 -0.005 0.000 1.181 21 A CA 1.717 53.751 52.037 -0.005 0.000 0.623 21 A CB -0.685 18.311 19.000 -0.006 0.000 0.818 21 A HN 0.506 nan 8.150 nan 0.000 0.443 22 A N -0.183 122.634 122.820 -0.005 0.000 1.902 22 A HA 0.171 4.478 4.320 -0.022 0.000 0.217 22 A C 2.501 180.082 177.584 -0.004 0.000 1.181 22 A CA 2.089 54.123 52.037 -0.005 0.000 0.623 22 A CB -0.981 18.017 19.000 -0.005 0.000 0.818 22 A HN 1.026 nan 8.150 nan 0.000 0.443 23 A N -0.177 122.640 122.820 -0.004 0.000 1.898 23 A HA 0.196 4.502 4.320 -0.022 0.000 0.216 23 A C 2.510 180.092 177.584 -0.003 0.000 1.181 23 A CA 2.029 54.064 52.037 -0.004 0.000 0.620 23 A CB -1.012 17.985 19.000 -0.004 0.000 0.819 23 A HN 1.028 nan 8.150 nan 0.000 0.442 24 A N 0.072 122.890 122.820 -0.004 0.000 1.902 24 A HA -0.165 4.141 4.320 -0.022 0.000 0.217 24 A C 1.753 179.336 177.584 -0.003 0.000 1.181 24 A CA 1.888 53.923 52.037 -0.003 0.000 0.623 24 A CB -0.600 18.398 19.000 -0.003 0.000 0.818 24 A HN 0.448 nan 8.150 nan 0.000 0.443 25 D N -0.109 120.289 120.400 -0.003 0.000 2.117 25 D HA -0.139 4.488 4.640 -0.022 0.000 0.197 25 D C 1.911 178.210 176.300 -0.002 0.000 0.987 25 D CA 0.850 54.849 54.000 -0.003 0.000 0.829 25 D CB -0.394 40.404 40.800 -0.003 0.000 0.961 25 D HN 0.390 nan 8.370 nan 0.000 0.460 26 L N 0.554 121.776 121.223 -0.002 0.000 1.994 26 L HA -0.184 4.143 4.340 -0.022 0.000 0.208 26 L C 2.237 179.106 176.870 -0.002 0.000 1.071 26 L CA 1.484 56.322 54.840 -0.002 0.000 0.745 26 L CB -0.334 41.724 42.059 -0.002 0.000 0.892 26 L HN -0.012 nan 8.230 nan 0.000 0.431 27 A N -0.406 122.412 122.820 -0.002 0.000 1.978 27 A HA -0.150 4.157 4.320 -0.022 0.000 0.220 27 A C 2.133 179.716 177.584 -0.002 0.000 1.170 27 A CA 1.604 53.640 52.037 -0.002 0.000 0.636 27 A CB -0.618 18.381 19.000 -0.002 0.000 0.810 27 A HN 0.540 nan 8.150 nan 0.000 0.448 28 A N -1.884 120.935 122.820 -0.002 0.000 2.251 28 A HA 0.430 4.736 4.320 -0.022 0.000 0.209 28 A C 1.672 179.255 177.584 -0.001 0.000 1.187 28 A CA 1.085 53.121 52.037 -0.002 0.000 0.823 28 A CB -0.922 18.078 19.000 -0.002 0.000 0.846 28 A HN 1.878 nan 8.150 nan 0.000 0.486 29 G N -1.003 107.797 108.800 -0.001 0.000 2.136 29 G HA2 -0.245 3.702 3.960 -0.022 0.000 0.242 29 G HA3 -0.245 3.702 3.960 -0.022 0.000 0.242 29 G C 0.010 174.909 174.900 -0.001 0.000 0.989 29 G CA 0.265 45.364 45.100 -0.001 0.000 0.682 29 G HN 0.620 nan 8.290 nan 0.000 0.522 30 Q N 0.300 120.099 119.800 -0.001 0.000 2.293 30 Q HA 0.466 4.793 4.340 -0.022 0.000 0.251 30 Q C -0.565 175.434 176.000 -0.001 0.000 0.930 30 Q CA -0.330 55.473 55.803 -0.001 0.000 0.893 30 Q CB 0.818 29.556 28.738 -0.001 0.000 1.215 30 Q HN 0.298 nan 8.270 nan 0.000 0.425 31 D N 1.048 121.447 120.400 -0.001 0.000 2.268 31 D HA 0.227 4.853 4.640 -0.022 0.000 0.249 31 D C -0.996 175.303 176.300 -0.001 0.000 1.008 31 D CA -0.388 53.612 54.000 -0.001 0.000 0.939 31 D CB 1.097 41.897 40.800 -0.001 0.000 1.170 31 D HN 0.251 nan 8.370 nan 0.000 0.468 32 D N 1.062 121.461 120.400 -0.001 0.000 2.249 32 D HA 0.216 4.843 4.640 -0.022 0.000 0.246 32 D C -0.329 175.970 176.300 -0.001 0.000 1.114 32 D CA 0.075 54.074 54.000 -0.001 0.000 0.854 32 D CB 0.873 41.672 40.800 -0.002 0.000 1.132 32 D HN 0.233 nan 8.370 nan 0.000 0.461 33 E N 2.240 122.440 120.200 -0.001 0.000 2.675 33 E HA 0.264 4.601 4.350 -0.022 0.000 0.236 33 E C -2.244 174.356 176.600 -0.000 0.000 1.059 33 E CA -1.548 54.852 56.400 -0.000 0.000 0.775 33 E CB 1.261 30.961 29.700 0.000 0.000 1.356 33 E HN 0.141 nan 8.360 nan 0.000 0.403 34 P HA -0.012 nan 4.420 nan 0.000 0.264 34 P C -0.547 176.754 177.300 0.000 0.000 1.183 34 P CA 0.280 63.380 63.100 -0.000 0.000 0.763 34 P CB 0.521 32.221 31.700 -0.000 0.000 0.807 35 R N 1.422 121.922 120.500 0.000 0.000 2.810 35 R HA 0.643 4.970 4.340 -0.022 0.000 0.266 35 R C -1.144 175.156 176.300 0.001 0.000 1.061 35 R CA -1.067 55.034 56.100 0.001 0.000 0.943 35 R CB 0.901 31.202 30.300 0.002 0.000 1.237 35 R HN 0.183 nan 8.270 nan 0.000 0.459 36 I N 2.292 122.864 120.570 0.003 0.000 2.315 36 I HA 0.254 4.411 4.170 -0.022 0.000 0.291 36 I C 0.155 176.274 176.117 0.003 0.000 1.006 36 I CA -0.855 60.447 61.300 0.003 0.000 1.265 36 I CB 1.302 39.305 38.000 0.005 0.000 1.387 36 I HN 0.294 nan 8.210 nan 0.000 0.475 37 L N 6.084 127.307 121.223 0.000 0.000 2.453 37 L HA 0.309 4.636 4.340 -0.022 0.000 0.261 37 L C 0.369 177.240 176.870 0.002 0.000 1.179 37 L CA -0.325 54.515 54.840 -0.000 0.000 0.813 37 L CB 0.379 42.436 42.059 -0.004 0.000 1.110 37 L HN 0.582 nan 8.230 nan 0.000 0.466 38 E N 0.496 120.698 120.200 0.003 0.000 2.195 38 E HA 0.520 4.856 4.350 -0.022 0.000 0.271 38 E C -0.722 175.878 176.600 0.001 0.000 0.923 38 E CA -0.845 55.560 56.400 0.007 0.000 0.790 38 E CB 2.064 31.771 29.700 0.012 0.000 1.155 38 E HN 0.662 nan 8.360 nan 0.000 0.402 39 A N 3.675 126.496 122.820 0.001 0.000 2.351 39 A HA 0.357 4.664 4.320 -0.022 0.000 0.257 39 A C -2.030 175.551 177.584 -0.004 0.000 1.087 39 A CA -1.097 50.935 52.037 -0.009 0.000 0.798 39 A CB -0.262 18.728 19.000 -0.016 0.000 1.033 39 A HN 0.382 nan 8.150 nan 0.000 0.488 40 P HA 0.254 nan 4.420 nan 0.000 0.270 40 P C -0.010 177.290 177.300 0.000 0.000 1.223 40 P CA 0.145 63.241 63.100 -0.006 0.000 0.785 40 P CB 0.469 32.161 31.700 -0.013 0.000 0.923 41 A N 3.589 126.414 122.820 0.008 0.000 2.555 41 A HA 0.232 4.538 4.320 -0.022 0.000 0.233 41 A C -1.885 175.709 177.584 0.015 0.000 1.060 41 A CA -0.702 51.346 52.037 0.017 0.000 0.759 41 A CB -1.708 17.304 19.000 0.019 0.000 0.995 41 A HN 0.422 nan 8.150 nan 0.000 0.506 42 P HA 0.245 nan 4.420 nan 0.000 0.267 42 P C -0.912 176.405 177.300 0.027 0.000 1.205 42 P CA 0.233 63.353 63.100 0.033 0.000 0.765 42 P CB 0.667 32.402 31.700 0.060 0.000 0.828 43 D N 1.197 121.609 120.400 0.021 0.000 2.636 43 D HA 0.419 5.046 4.640 -0.022 0.000 0.275 43 D C 0.673 176.994 176.300 0.036 0.000 1.130 43 D CA -0.983 53.032 54.000 0.025 0.000 1.031 43 D CB 0.187 40.997 40.800 0.017 0.000 1.451 43 D HN 0.124 nan 8.370 nan 0.000 0.505 44 A N -0.544 122.300 122.820 0.040 0.000 2.070 44 A HA -0.121 4.186 4.320 -0.022 0.000 0.220 44 A C 1.713 179.344 177.584 0.079 0.000 1.159 44 A CA 0.961 53.031 52.037 0.056 0.000 0.656 44 A CB -0.512 18.518 19.000 0.050 0.000 0.800 44 A HN 0.388 nan 8.150 nan 0.000 0.453 45 R N -0.574 119.965 120.500 0.065 0.000 2.317 45 R HA 0.090 4.417 4.340 -0.022 0.000 0.208 45 R C 0.723 177.059 176.300 0.061 0.000 0.914 45 R CA -0.076 56.080 56.100 0.093 0.000 1.060 45 R CB -0.364 29.974 30.300 0.064 0.000 1.015 45 R HN 0.522 nan 8.270 nan 0.000 0.498 46 R N 1.248 121.748 120.500 -0.001 0.000 2.438 46 R HA 0.209 4.536 4.340 -0.022 0.000 0.287 46 R C -0.854 175.344 176.300 -0.169 0.000 1.077 46 R CA 0.064 56.090 56.100 -0.123 0.000 1.034 46 R CB 0.932 31.139 30.300 -0.156 0.000 0.993 46 R HN -0.125 nan 8.270 nan 0.000 0.459 47 V N 5.545 125.255 119.914 -0.341 0.000 2.841 47 V HA 0.466 4.572 4.120 -0.022 0.000 0.310 47 V C -1.821 174.023 176.094 -0.416 0.000 1.090 47 V CA -0.699 61.376 62.300 -0.375 0.000 0.930 47 V CB 1.882 33.236 31.823 -0.782 0.000 1.014 47 V HN 0.757 nan 8.190 nan 0.000 0.425 48 Y N 4.147 124.353 120.300 -0.157 0.000 2.352 48 Y HA 0.721 5.257 4.550 -0.022 0.000 0.339 48 Y C 0.031 175.889 175.900 -0.070 0.000 0.992 48 Y CA -0.801 57.246 58.100 -0.088 0.000 1.100 48 Y CB 2.184 40.606 38.460 -0.063 0.000 1.192 48 Y HN 0.420 nan 8.280 nan 0.000 0.458 49 V N 3.736 123.724 119.914 0.124 0.000 2.444 49 V HA 0.358 4.465 4.120 -0.022 0.000 0.294 49 V C -0.805 175.397 176.094 0.179 0.000 1.022 49 V CA -1.076 61.284 62.300 0.100 0.000 0.850 49 V CB 1.515 33.348 31.823 0.016 0.000 0.992 49 V HN 0.727 nan 8.190 nan 0.000 0.426 50 N N 2.570 121.343 118.700 0.122 0.000 2.430 50 N HA 0.457 5.183 4.740 -0.022 0.000 0.292 50 N C -0.982 174.573 175.510 0.074 0.000 1.051 50 N CA -0.490 52.624 53.050 0.106 0.000 0.917 50 N CB 1.449 39.980 38.487 0.075 0.000 1.164 50 N HN 0.721 nan 8.380 nan 0.000 0.484 51 D N 2.272 122.724 120.400 0.086 0.000 2.472 51 D HA 0.353 4.980 4.640 -0.022 0.000 0.234 51 D C -2.111 174.176 176.300 -0.021 0.000 1.088 51 D CA -2.255 51.763 54.000 0.031 0.000 0.882 51 D CB 1.348 42.233 40.800 0.143 0.000 1.037 51 D HN 0.253 nan 8.370 nan 0.000 0.520 52 P HA 0.069 nan 4.420 nan 0.000 0.230 52 P C 0.149 177.371 177.300 -0.129 0.000 1.158 52 P CA 0.714 63.739 63.100 -0.125 0.000 0.769 52 P CB 0.083 31.651 31.700 -0.219 0.000 0.807 53 A N -0.216 122.501 122.820 -0.171 0.000 2.687 53 A HA -0.252 4.055 4.320 -0.022 0.000 0.299 53 A C 0.206 177.711 177.584 -0.132 0.000 1.497 53 A CA 0.929 52.899 52.037 -0.112 0.000 0.751 53 A CB -2.833 16.218 19.000 0.086 0.000 1.048 53 A HN 0.491 nan 8.150 nan 0.000 0.464 54 H N -2.582 116.340 119.070 -0.247 0.000 2.713 54 H HA -0.242 4.301 4.556 -0.022 0.000 0.311 54 H C 0.530 175.711 175.328 -0.245 0.000 1.175 54 H CA 1.672 57.482 56.048 -0.396 0.000 1.143 54 H CB -2.114 27.528 29.762 -0.199 0.000 1.434 54 H HN 1.624 nan 8.280 nan 0.000 0.418 55 F N -4.057 115.945 119.950 0.087 0.000 2.965 55 F HA -0.209 4.304 4.527 -0.023 0.000 0.287 55 F C 1.338 177.299 175.800 0.268 0.000 0.790 55 F CA 0.127 58.234 58.000 0.178 0.000 1.279 55 F CB -1.892 37.217 39.000 0.181 0.000 1.409 55 F HN 0.560 nan 8.300 nan 0.000 0.446 56 A N 0.247 123.245 122.820 0.298 0.000 2.366 56 A HA 0.715 5.022 4.320 -0.022 0.000 0.249 56 A C 1.467 179.223 177.584 0.287 0.000 1.084 56 A CA 0.198 52.357 52.037 0.203 0.000 0.794 56 A CB 0.479 19.531 19.000 0.085 0.000 1.034 56 A HN 0.941 nan 8.150 nan 0.000 0.491 57 A N 0.663 123.561 122.820 0.130 0.000 2.015 57 A HA 0.281 4.588 4.320 -0.022 0.000 0.219 57 A C 0.996 178.704 177.584 0.205 0.000 1.163 57 A CA 1.777 53.876 52.037 0.103 0.000 0.646 57 A CB -0.966 18.012 19.000 -0.036 0.000 0.806 57 A HN 1.894 nan 8.150 nan 0.000 0.448 58 V N -2.997 117.009 119.914 0.154 0.000 2.823 58 V HA 0.802 4.909 4.120 -0.022 0.000 0.312 58 V C -0.417 175.752 176.094 0.124 0.000 1.072 58 V CA -0.052 62.330 62.300 0.137 0.000 0.937 58 V CB 1.350 33.232 31.823 0.099 0.000 1.013 58 V HN 0.495 nan 8.190 nan 0.000 0.430 59 T N 1.363 115.978 114.554 0.101 0.000 2.831 59 T HA 0.807 5.144 4.350 -0.022 0.000 0.287 59 T C -0.837 173.882 174.700 0.032 0.000 1.070 59 T CA -0.814 61.332 62.100 0.076 0.000 1.010 59 T CB 2.225 71.126 68.868 0.054 0.000 1.264 59 T HN 0.868 nan 8.240 nan 0.000 0.532 60 Q N -0.200 119.598 119.800 -0.004 0.000 2.416 60 Q HA 0.507 4.833 4.340 -0.022 0.000 0.281 60 Q C -1.564 174.336 176.000 -0.166 0.000 1.067 60 Q CA -0.811 54.906 55.803 -0.144 0.000 0.809 60 Q CB 3.083 31.648 28.738 -0.288 0.000 1.418 60 Q HN 0.746 nan 8.270 nan 0.000 0.411 61 Q N 1.687 121.323 119.800 -0.272 0.000 2.353 61 Q HA 0.533 4.860 4.340 -0.022 0.000 0.268 61 Q C -1.665 174.132 176.000 -0.338 0.000 1.045 61 Q CA -0.513 55.204 55.803 -0.144 0.000 0.811 61 Q CB 1.108 29.821 28.738 -0.042 0.000 1.305 61 Q HN 0.501 nan 8.270 nan 0.000 0.447 62 F N 2.103 122.031 119.950 -0.037 0.000 2.436 62 F HA 0.426 4.941 4.527 -0.020 0.000 0.340 62 F C -0.267 175.467 175.800 -0.110 0.000 1.113 62 F CA -0.805 57.149 58.000 -0.078 0.000 1.022 62 F CB 1.744 40.684 39.000 -0.100 0.000 1.128 62 F HN 0.205 nan 8.300 nan 0.000 0.466 63 V N 5.377 125.277 119.914 -0.024 0.000 2.370 63 V HA 0.438 4.545 4.120 -0.022 0.000 0.279 63 V C 0.016 175.995 176.094 -0.193 0.000 1.029 63 V CA -0.576 61.581 62.300 -0.237 0.000 0.870 63 V CB 1.045 32.728 31.823 -0.234 0.000 0.984 63 V HN 0.556 nan 8.190 nan 0.000 0.451 64 I N 3.372 123.780 120.570 -0.271 0.000 2.569 64 I HA 0.398 4.555 4.170 -0.022 0.000 0.296 64 I C -0.629 175.375 176.117 -0.188 0.000 1.028 64 I CA -0.627 60.560 61.300 -0.188 0.000 1.082 64 I CB 2.322 40.218 38.000 -0.173 0.000 1.264 64 I HN 0.493 nan 8.210 nan 0.000 0.429 65 D N 4.380 124.711 120.400 -0.114 0.000 2.380 65 D HA 0.186 4.813 4.640 -0.022 0.000 0.230 65 D C 1.135 177.417 176.300 -0.029 0.000 1.154 65 D CA -0.212 53.744 54.000 -0.072 0.000 0.859 65 D CB 1.628 42.398 40.800 -0.051 0.000 1.045 65 D HN 0.704 nan 8.370 nan 0.000 0.495 66 G N 3.480 112.290 108.800 0.018 0.000 2.470 66 G HA2 -0.271 3.675 3.960 -0.022 0.000 0.220 66 G HA3 -0.271 3.675 3.960 -0.022 0.000 0.220 66 G C 1.275 176.229 174.900 0.091 0.000 1.121 66 G CA 0.533 45.714 45.100 0.135 0.000 0.766 66 G HN 0.502 nan 8.290 nan 0.000 0.553 67 E N 1.026 121.253 120.200 0.045 0.000 2.046 67 E HA 0.116 4.453 4.350 -0.022 0.000 0.190 67 E C 2.539 179.141 176.600 0.003 0.000 0.982 67 E CA 1.408 57.820 56.400 0.019 0.000 0.800 67 E CB -0.441 29.265 29.700 0.010 0.000 0.756 67 E HN 0.243 nan 8.360 nan 0.000 0.449 68 A N -0.657 122.160 122.820 -0.005 0.000 2.147 68 A HA 0.385 4.692 4.320 -0.022 0.000 0.211 68 A C 1.516 179.087 177.584 -0.022 0.000 1.160 68 A CA 0.734 52.762 52.037 -0.015 0.000 0.781 68 A CB -0.454 18.534 19.000 -0.020 0.000 0.842 68 A HN 0.471 nan 8.150 nan 0.000 0.475 69 G N -0.321 108.467 108.800 -0.019 0.000 2.298 69 G HA2 -0.243 3.704 3.960 -0.022 0.000 0.287 69 G HA3 -0.243 3.704 3.960 -0.022 0.000 0.287 69 G C -0.009 174.860 174.900 -0.052 0.000 1.075 69 G CA 0.539 45.618 45.100 -0.034 0.000 0.960 69 G HN 0.832 nan 8.290 nan 0.000 0.502 70 R N -0.410 120.059 120.500 -0.051 0.000 2.628 70 R HA 0.574 4.901 4.340 -0.022 0.000 0.288 70 R C -0.168 176.099 176.300 -0.056 0.000 0.980 70 R CA -0.847 55.222 56.100 -0.052 0.000 0.891 70 R CB 1.746 32.022 30.300 -0.040 0.000 1.188 70 R HN 0.135 nan 8.270 nan 0.000 0.450 71 V N 6.882 126.770 119.914 -0.043 0.000 2.439 71 V HA 0.085 4.192 4.120 -0.022 0.000 0.271 71 V C 1.359 177.437 176.094 -0.027 0.000 1.040 71 V CA 0.114 62.403 62.300 -0.019 0.000 1.002 71 V CB 0.789 32.635 31.823 0.039 0.000 1.000 71 V HN 0.737 nan 8.190 nan 0.000 0.477 72 I N 1.965 122.505 120.570 -0.050 0.000 3.956 72 I HA 0.676 4.832 4.170 -0.022 0.000 0.333 72 I C 0.756 176.841 176.117 -0.052 0.000 1.302 72 I CA 0.227 61.496 61.300 -0.052 0.000 1.122 72 I CB 0.338 38.298 38.000 -0.066 0.000 1.013 72 I HN 0.632 nan 8.210 nan 0.000 0.405 73 G N 1.040 109.806 108.800 -0.056 0.000 2.356 73 G HA2 0.563 4.509 3.960 -0.022 0.000 0.294 73 G HA3 0.563 4.509 3.960 -0.022 0.000 0.294 73 G C -1.582 173.257 174.900 -0.102 0.000 1.423 73 G CA -0.798 44.260 45.100 -0.071 0.000 0.806 73 G HN 0.044 nan 8.290 nan 0.000 0.527 74 M N -0.278 119.232 119.600 -0.151 0.000 2.618 74 M HA 0.659 5.126 4.480 -0.022 0.000 0.281 74 M C -1.230 174.915 176.300 -0.260 0.000 1.267 74 M CA -0.706 54.442 55.300 -0.254 0.000 0.845 74 M CB 3.047 35.452 32.600 -0.325 0.000 1.732 74 M HN 0.393 nan 8.290 nan 0.000 0.461 75 I N 0.672 121.059 120.570 -0.305 0.000 2.607 75 I HA 0.295 4.452 4.170 -0.022 0.000 0.290 75 I C -1.401 174.603 176.117 -0.187 0.000 1.129 75 I CA -0.843 60.263 61.300 -0.323 0.000 1.042 75 I CB 2.389 40.079 38.000 -0.516 0.000 1.242 75 I HN 0.531 nan 8.210 nan 0.000 0.421 76 D N 4.299 124.654 120.400 -0.076 0.000 2.255 76 D HA 0.566 5.193 4.640 -0.022 0.000 0.249 76 D C 0.072 176.479 176.300 0.179 0.000 1.078 76 D CA 0.190 54.207 54.000 0.028 0.000 0.896 76 D CB 2.337 43.165 40.800 0.047 0.000 1.194 76 D HN 0.738 nan 8.370 nan 0.000 0.429 77 G N -0.318 108.562 108.800 0.133 0.000 2.730 77 G HA2 0.594 4.541 3.960 -0.022 0.000 0.289 77 G HA3 0.594 4.541 3.960 -0.022 0.000 0.289 77 G C 0.097 175.045 174.900 0.079 0.000 1.341 77 G CA -0.622 44.539 45.100 0.103 0.000 0.932 77 G HN 0.424 nan 8.290 nan 0.000 0.481 78 G N -0.881 107.941 108.800 0.036 0.000 2.975 78 G HA2 0.422 4.369 3.960 -0.022 0.000 0.159 78 G HA3 0.422 4.369 3.960 -0.022 0.000 0.159 78 G C -0.675 174.336 174.900 0.185 0.000 1.525 78 G CA -0.573 44.607 45.100 0.134 0.000 1.075 78 G HN 0.497 nan 8.290 nan 0.000 0.574 79 F N 1.245 121.230 119.950 0.058 0.000 2.445 79 F HA 0.423 4.937 4.527 -0.022 0.000 0.359 79 F C 0.987 176.799 175.800 0.019 0.000 1.101 79 F CA -1.203 56.850 58.000 0.087 0.000 1.177 79 F CB -0.224 38.905 39.000 0.216 0.000 1.110 79 F HN 0.264 nan 8.300 nan 0.000 0.522 80 L N 6.334 127.371 121.223 -0.310 0.000 3.879 80 L HA -0.212 4.115 4.340 -0.022 0.000 0.481 80 L C -2.093 174.628 176.870 -0.248 0.000 1.232 80 L CA -0.441 54.179 54.840 -0.368 0.000 0.736 80 L CB -1.579 40.078 42.059 -0.669 0.000 1.511 80 L HN 0.448 nan 8.230 nan 0.000 0.830 81 P HA 0.046 nan 4.420 nan 0.000 0.272 81 P C -0.437 176.785 177.300 -0.130 0.000 1.230 81 P CA -0.103 62.869 63.100 -0.214 0.000 0.788 81 P CB 0.730 32.253 31.700 -0.294 0.000 0.949 82 N N 2.302 120.932 118.700 -0.115 0.000 2.469 82 N HA 0.294 5.021 4.740 -0.022 0.000 0.253 82 N C -2.365 173.146 175.510 0.001 0.000 0.970 82 N CA -1.307 51.713 53.050 -0.050 0.000 0.940 82 N CB 1.645 40.106 38.487 -0.043 0.000 1.128 82 N HN 0.351 nan 8.380 nan 0.000 0.503 83 P HA 0.273 nan 4.420 nan 0.000 0.290 83 P C -0.743 176.514 177.300 -0.072 0.000 1.275 83 P CA -0.471 62.634 63.100 0.009 0.000 0.841 83 P CB 1.704 33.400 31.700 -0.007 0.000 1.042 84 V N 0.041 119.911 119.914 -0.072 0.000 2.925 84 V HA 0.708 4.815 4.120 -0.022 0.000 0.311 84 V C -0.888 175.096 176.094 -0.184 0.000 1.104 84 V CA -0.999 61.230 62.300 -0.118 0.000 0.954 84 V CB 2.038 33.845 31.823 -0.027 0.000 1.022 84 V HN 0.262 nan 8.190 nan 0.000 0.427 85 V N 2.457 122.223 119.914 -0.247 0.000 2.577 85 V HA 0.815 4.922 4.120 -0.022 0.000 0.303 85 V C 0.632 176.530 176.094 -0.326 0.000 1.042 85 V CA -0.159 61.931 62.300 -0.350 0.000 0.872 85 V CB 1.777 33.344 31.823 -0.427 0.000 0.998 85 V HN 1.473 nan 8.190 nan 0.000 0.423 86 A N 2.473 124.964 122.820 -0.549 0.000 2.488 86 A HA 0.248 4.555 4.320 -0.022 0.000 0.249 86 A C 1.029 178.464 177.584 -0.248 0.000 1.083 86 A CA -0.107 51.605 52.037 -0.540 0.000 0.768 86 A CB -0.003 18.385 19.000 -1.021 0.000 1.017 86 A HN 0.886 nan 8.150 nan 0.000 0.496 87 D N 1.277 121.602 120.400 -0.125 0.000 2.218 87 D HA -0.143 4.484 4.640 -0.022 0.000 0.204 87 D C 0.970 177.247 176.300 -0.040 0.000 0.976 87 D CA 1.748 55.719 54.000 -0.050 0.000 0.853 87 D CB 0.048 40.844 40.800 -0.007 0.000 0.939 87 D HN 0.809 nan 8.370 nan 0.000 0.481 88 D N -0.939 119.429 120.400 -0.054 0.000 2.328 88 D HA 0.079 4.705 4.640 -0.022 0.000 0.226 88 D C 1.437 177.725 176.300 -0.020 0.000 1.066 88 D CA 0.653 54.642 54.000 -0.020 0.000 0.861 88 D CB -0.356 40.446 40.800 0.004 0.000 0.912 88 D HN 0.123 nan 8.370 nan 0.000 0.521 89 G N 0.526 109.293 108.800 -0.055 0.000 2.168 89 G HA2 -0.372 3.575 3.960 -0.022 0.000 0.257 89 G HA3 -0.372 3.575 3.960 -0.022 0.000 0.257 89 G C 1.108 176.006 174.900 -0.003 0.000 0.997 89 G CA 0.994 46.080 45.100 -0.023 0.000 0.708 89 G HN 0.667 nan 8.290 nan 0.000 0.520 90 S N -0.980 114.707 115.700 -0.022 0.000 2.470 90 S HA 0.523 4.980 4.470 -0.022 0.000 0.225 90 S C 0.639 175.380 174.600 0.234 0.000 1.006 90 S CA 1.097 59.361 58.200 0.107 0.000 0.934 90 S CB -0.180 63.129 63.200 0.181 0.000 0.778 90 S HN 1.908 nan 8.310 nan 0.000 0.517 91 F N -0.332 119.647 119.950 0.049 0.000 2.807 91 F HA 0.732 5.246 4.527 -0.021 0.000 0.316 91 F C -1.624 174.193 175.800 0.028 0.000 1.162 91 F CA -2.022 56.008 58.000 0.051 0.000 0.910 91 F CB 0.817 39.841 39.000 0.040 0.000 1.314 91 F HN 0.104 nan 8.300 nan 0.000 0.454 92 I N -0.006 120.756 120.570 0.319 0.000 2.865 92 I HA 1.056 5.213 4.170 -0.022 0.000 0.302 92 I C -1.056 175.276 176.117 0.358 0.000 1.140 92 I CA -1.107 60.268 61.300 0.124 0.000 1.021 92 I CB 1.920 39.878 38.000 -0.070 0.000 1.233 92 I HN 1.265 nan 8.210 nan 0.000 0.427 93 A N 2.634 125.591 122.820 0.228 0.000 2.581 93 A HA 0.872 5.179 4.320 -0.022 0.000 0.290 93 A C -1.566 176.119 177.584 0.168 0.000 1.119 93 A CA -0.495 51.672 52.037 0.217 0.000 0.670 93 A CB 1.589 20.725 19.000 0.226 0.000 1.280 93 A HN 1.174 nan 8.150 nan 0.000 0.425 94 H N -1.553 117.594 119.070 0.128 0.000 3.064 94 H HA 0.780 5.323 4.556 -0.023 0.000 0.352 94 H C -0.674 174.602 175.328 -0.087 0.000 1.260 94 H CA -0.667 55.395 56.048 0.024 0.000 1.160 94 H CB 1.716 31.502 29.762 0.039 0.000 1.879 94 H HN 1.178 nan 8.280 nan 0.000 0.544 95 A N 2.028 124.821 122.820 -0.045 0.000 2.274 95 A HA 0.551 4.857 4.320 -0.022 0.000 0.309 95 A C -0.267 177.035 177.584 -0.470 0.000 1.226 95 A CA -0.220 51.660 52.037 -0.262 0.000 0.853 95 A CB 1.254 20.120 19.000 -0.222 0.000 1.146 95 A HN 0.647 nan 8.150 nan 0.000 0.518 96 S N 0.656 115.888 115.700 -0.780 0.000 2.661 96 S HA 0.864 5.321 4.470 -0.022 0.000 0.285 96 S C -0.664 173.528 174.600 -0.681 0.000 1.138 96 S CA -0.347 57.351 58.200 -0.838 0.000 0.855 96 S CB 1.780 64.297 63.200 -1.138 0.000 1.136 96 S HN 0.795 nan 8.310 nan 0.000 0.484 97 T N 1.673 116.061 114.554 -0.278 0.000 2.928 97 T HA 0.629 4.966 4.350 -0.022 0.000 0.296 97 T C -0.800 173.911 174.700 0.017 0.000 1.000 97 T CA -0.541 61.500 62.100 -0.099 0.000 0.989 97 T CB 1.170 70.014 68.868 -0.040 0.000 1.005 97 T HN 0.918 nan 8.240 nan 0.000 0.442 98 V N 0.231 120.089 119.914 -0.093 0.000 3.102 98 V HA 0.943 5.050 4.120 -0.022 0.000 0.312 98 V C -1.543 174.254 176.094 -0.495 0.000 1.135 98 V CA -1.216 61.026 62.300 -0.097 0.000 1.022 98 V CB 1.831 33.673 31.823 0.032 0.000 1.056 98 V HN 0.743 nan 8.190 nan 0.000 0.436 99 F N 0.165 120.125 119.950 0.017 0.000 2.588 99 F HA 0.589 5.101 4.527 -0.026 0.000 0.314 99 F C 1.517 177.306 175.800 -0.020 0.000 1.069 99 F CA -0.088 57.905 58.000 -0.012 0.000 0.931 99 F CB 2.530 41.505 39.000 -0.041 0.000 1.260 99 F HN 0.689 nan 8.300 nan 0.000 0.465 100 S N 0.505 116.289 115.700 0.139 0.000 2.419 100 S HA -0.020 4.437 4.470 -0.022 0.000 0.233 100 S C 0.917 175.555 174.600 0.063 0.000 1.016 100 S CA 0.887 59.127 58.200 0.067 0.000 0.974 100 S CB -0.128 63.097 63.200 0.041 0.000 0.786 100 S HN 0.511 nan 8.310 nan 0.000 0.492 101 R N 0.495 121.045 120.500 0.083 0.000 2.835 101 R HA 0.522 4.848 4.340 -0.022 0.000 0.290 101 R C 0.009 176.321 176.300 0.020 0.000 1.410 101 R CA -0.094 56.027 56.100 0.036 0.000 1.590 101 R CB -0.627 29.679 30.300 0.010 0.000 1.288 101 R HN 0.390 nan 8.270 nan 0.000 0.637 102 I N -0.202 120.397 120.570 0.049 0.000 4.773 102 I HA -0.492 3.664 4.170 -0.022 0.000 0.042 102 I C 1.112 177.214 176.117 -0.025 0.000 0.630 102 I CA 2.510 63.825 61.300 0.025 0.000 0.606 102 I CB -1.046 36.940 38.000 -0.022 0.000 0.584 102 I HN 0.442 nan 8.210 nan 0.000 0.154 103 A N 0.987 123.693 122.820 -0.189 0.000 2.585 103 A HA 0.569 4.875 4.320 -0.022 0.000 0.266 103 A C 0.525 177.697 177.584 -0.688 0.000 1.178 103 A CA 0.392 52.117 52.037 -0.520 0.000 0.966 103 A CB 0.061 18.811 19.000 -0.417 0.000 1.170 103 A HN 0.557 nan 8.150 nan 0.000 0.558 104 R N -2.718 117.573 120.500 -0.348 0.000 2.781 104 R HA 0.754 5.081 4.340 -0.022 0.000 0.269 104 R C 0.411 176.718 176.300 0.011 0.000 1.025 104 R CA -0.267 55.702 56.100 -0.219 0.000 0.914 104 R CB 0.314 30.521 30.300 -0.155 0.000 1.236 104 R HN 1.245 nan 8.270 nan 0.000 0.465 105 G N 0.639 109.471 108.800 0.054 0.000 2.512 105 G HA2 -0.227 3.720 3.960 -0.022 0.000 0.210 105 G HA3 -0.227 3.720 3.960 -0.022 0.000 0.210 105 G C -1.076 173.917 174.900 0.156 0.000 1.295 105 G CA -0.034 45.119 45.100 0.089 0.000 0.934 105 G HN 0.894 nan 8.290 nan 0.000 0.554 106 E N 0.424 120.686 120.200 0.105 0.000 2.344 106 E HA 0.376 4.712 4.350 -0.022 0.000 0.270 106 E C 0.770 177.398 176.600 0.048 0.000 1.021 106 E CA -0.356 56.086 56.400 0.070 0.000 0.887 106 E CB 0.392 30.103 29.700 0.017 0.000 0.997 106 E HN 0.599 nan 8.360 nan 0.000 0.429 107 R N 2.884 123.373 120.500 -0.018 0.000 2.368 107 R HA 0.275 4.602 4.340 -0.022 0.000 0.302 107 R C -1.189 174.964 176.300 -0.245 0.000 1.002 107 R CA -0.257 55.658 56.100 -0.308 0.000 0.929 107 R CB 1.302 31.466 30.300 -0.226 0.000 1.073 107 R HN 0.403 nan 8.270 nan 0.000 0.464 108 T N 3.611 117.983 114.554 -0.304 0.000 2.840 108 T HA 0.223 4.560 4.350 -0.022 0.000 0.287 108 T C -1.435 173.230 174.700 -0.058 0.000 0.991 108 T CA -0.753 61.261 62.100 -0.143 0.000 0.964 108 T CB 1.358 70.160 68.868 -0.111 0.000 0.954 108 T HN 0.512 nan 8.240 nan 0.000 0.438 109 D N 2.741 123.099 120.400 -0.069 0.000 2.168 109 D HA 0.571 5.198 4.640 -0.022 0.000 0.246 109 D C -0.546 175.745 176.300 -0.016 0.000 1.050 109 D CA 0.038 53.970 54.000 -0.113 0.000 0.857 109 D CB 1.031 41.694 40.800 -0.228 0.000 1.169 109 D HN 0.578 nan 8.370 nan 0.000 0.453 110 Y N -1.307 118.875 120.300 -0.197 0.000 2.638 110 Y HA 0.684 5.230 4.550 -0.008 0.000 0.335 110 Y C -1.576 174.257 175.900 -0.112 0.000 1.155 110 Y CA -1.357 56.656 58.100 -0.146 0.000 1.046 110 Y CB 0.645 39.043 38.460 -0.103 0.000 1.303 110 Y HN 0.065 nan 8.280 nan 0.000 0.460 111 V N 1.783 121.687 119.914 -0.016 0.000 2.448 111 V HA 0.451 4.558 4.120 -0.022 0.000 0.295 111 V C -0.753 175.389 176.094 0.080 0.000 1.025 111 V CA -0.653 61.630 62.300 -0.027 0.000 0.859 111 V CB 1.454 33.279 31.823 0.002 0.000 0.988 111 V HN 0.835 nan 8.190 nan 0.000 0.431 112 E N 2.841 123.102 120.200 0.101 0.000 2.199 112 E HA 0.684 5.021 4.350 -0.022 0.000 0.269 112 E C -1.593 174.798 176.600 -0.348 0.000 0.899 112 E CA -0.481 55.856 56.400 -0.104 0.000 0.772 112 E CB 2.318 32.012 29.700 -0.010 0.000 1.155 112 E HN 0.475 nan 8.360 nan 0.000 0.408 113 V N 4.477 124.099 119.914 -0.486 0.000 2.513 113 V HA 0.509 4.615 4.120 -0.022 0.000 0.299 113 V C -0.831 174.938 176.094 -0.541 0.000 1.035 113 V CA -0.595 61.492 62.300 -0.355 0.000 0.889 113 V CB 1.040 32.695 31.823 -0.280 0.000 0.988 113 V HN 0.535 nan 8.190 nan 0.000 0.440 114 F N 1.274 121.233 119.950 0.016 0.000 2.563 114 F HA 0.414 4.928 4.527 -0.023 0.000 0.316 114 F C 0.264 176.108 175.800 0.072 0.000 1.076 114 F CA -0.847 57.165 58.000 0.020 0.000 0.921 114 F CB 1.389 40.380 39.000 -0.015 0.000 1.209 114 F HN 0.447 nan 8.300 nan 0.000 0.462 115 D N 4.363 124.909 120.400 0.244 0.000 2.425 115 D HA 0.067 4.693 4.640 -0.022 0.000 0.247 115 D C -1.579 174.830 176.300 0.181 0.000 1.147 115 D CA -1.517 52.588 54.000 0.175 0.000 0.879 115 D CB 1.682 42.554 40.800 0.120 0.000 1.179 115 D HN 0.221 nan 8.370 nan 0.000 0.456 116 P HA -0.084 nan 4.420 nan 0.000 0.226 116 P C 1.162 178.520 177.300 0.096 0.000 1.153 116 P CA 0.393 63.578 63.100 0.142 0.000 0.777 116 P CB 0.669 32.449 31.700 0.134 0.000 0.794 117 V N 0.162 120.125 119.914 0.081 0.000 2.806 117 V HA -0.046 4.061 4.120 -0.022 0.000 0.239 117 V C 2.709 178.830 176.094 0.044 0.000 1.113 117 V CA 2.106 64.437 62.300 0.052 0.000 1.137 117 V CB -1.073 30.778 31.823 0.046 0.000 0.865 117 V HN 0.219 nan 8.190 nan 0.000 0.482 118 T N -2.815 111.773 114.554 0.057 0.000 3.067 118 T HA 0.051 4.388 4.350 -0.022 0.000 0.257 118 T C 1.150 175.884 174.700 0.057 0.000 1.105 118 T CA 0.333 62.462 62.100 0.050 0.000 1.104 118 T CB 0.210 69.109 68.868 0.052 0.000 0.925 118 T HN 0.116 nan 8.240 nan 0.000 0.498 119 L N -0.501 120.771 121.223 0.082 0.000 4.696 119 L HA -0.089 4.237 4.340 -0.022 0.000 0.425 119 L C -0.096 176.885 176.870 0.184 0.000 1.115 119 L CA 0.257 55.147 54.840 0.083 0.000 0.996 119 L CB -1.831 40.219 42.059 -0.015 0.000 2.077 119 L HN 0.393 nan 8.230 nan 0.000 0.792 120 L N 1.611 122.942 121.223 0.181 0.000 2.371 120 L HA 0.408 4.735 4.340 -0.022 0.000 0.272 120 L C -1.504 175.501 176.870 0.225 0.000 1.124 120 L CA -1.224 53.728 54.840 0.187 0.000 0.816 120 L CB 0.424 42.540 42.059 0.095 0.000 1.129 120 L HN -0.056 nan 8.230 nan 0.000 0.448 121 P HA 0.115 nan 4.420 nan 0.000 0.271 121 P C 0.205 177.435 177.300 -0.117 0.000 1.216 121 P CA -0.100 62.900 63.100 -0.167 0.000 0.771 121 P CB 0.680 32.243 31.700 -0.229 0.000 0.864 122 T N -0.738 113.716 114.554 -0.166 0.000 3.044 122 T HA 0.554 4.891 4.350 -0.022 0.000 0.260 122 T C 0.426 175.049 174.700 -0.128 0.000 1.019 122 T CA -0.182 61.855 62.100 -0.104 0.000 0.921 122 T CB 0.182 69.007 68.868 -0.072 0.000 1.053 122 T HN 0.610 nan 8.240 nan 0.000 0.533 123 A N 0.746 123.458 122.820 -0.181 0.000 2.577 123 A HA 0.600 4.907 4.320 -0.022 0.000 0.297 123 A C -2.151 175.345 177.584 -0.145 0.000 1.060 123 A CA -0.698 51.253 52.037 -0.143 0.000 0.697 123 A CB 1.475 20.389 19.000 -0.143 0.000 1.281 123 A HN 0.132 nan 8.150 nan 0.000 0.402 124 D N 2.381 122.733 120.400 -0.080 0.000 2.476 124 D HA 0.496 5.122 4.640 -0.022 0.000 0.251 124 D C -1.305 174.997 176.300 0.004 0.000 1.291 124 D CA 0.006 53.987 54.000 -0.031 0.000 0.939 124 D CB 0.867 41.630 40.800 -0.062 0.000 1.221 124 D HN 0.445 nan 8.370 nan 0.000 0.567 125 I N 2.909 123.506 120.570 0.046 0.000 2.354 125 I HA 0.218 4.375 4.170 -0.022 0.000 0.286 125 I C 0.659 176.820 176.117 0.074 0.000 1.007 125 I CA -0.735 60.597 61.300 0.054 0.000 1.167 125 I CB 1.615 39.651 38.000 0.060 0.000 1.320 125 I HN 0.229 nan 8.210 nan 0.000 0.458 126 E N 6.794 127.021 120.200 0.045 0.000 2.373 126 E HA 0.308 4.645 4.350 -0.022 0.000 0.267 126 E C -1.130 175.441 176.600 -0.048 0.000 1.032 126 E CA -0.419 55.990 56.400 0.015 0.000 0.889 126 E CB 0.885 30.574 29.700 -0.018 0.000 0.984 126 E HN 0.517 nan 8.360 nan 0.000 0.425 127 L N 6.689 127.830 121.223 -0.137 0.000 2.280 127 L HA 0.388 4.715 4.340 -0.022 0.000 0.287 127 L C -2.156 174.508 176.870 -0.343 0.000 1.023 127 L CA -2.365 52.279 54.840 -0.326 0.000 0.819 127 L CB 1.327 43.155 42.059 -0.385 0.000 1.212 127 L HN 0.451 nan 8.230 nan 0.000 0.420 128 P HA 0.012 nan 4.420 nan 0.000 0.266 128 P C -0.393 176.772 177.300 -0.225 0.000 1.195 128 P CA 0.121 63.046 63.100 -0.292 0.000 0.768 128 P CB 0.339 31.869 31.700 -0.283 0.000 0.838 129 D N 1.487 121.812 120.400 -0.125 0.000 2.837 129 D HA -0.233 4.394 4.640 -0.022 0.000 0.230 129 D C -0.056 176.205 176.300 -0.065 0.000 1.152 129 D CA 1.359 55.314 54.000 -0.075 0.000 0.736 129 D CB -1.607 39.163 40.800 -0.051 0.000 1.084 129 D HN 0.712 nan 8.370 nan 0.000 0.429 130 A N -0.550 122.214 122.820 -0.092 0.000 2.046 130 A HA -0.171 4.136 4.320 -0.022 0.000 0.265 130 A C -0.608 176.956 177.584 -0.034 0.000 1.343 130 A CA 0.905 52.894 52.037 -0.079 0.000 0.749 130 A CB -0.637 18.337 19.000 -0.043 0.000 1.171 130 A HN 0.341 nan 8.150 nan 0.000 0.316 131 P HA -0.003 nan 4.420 nan 0.000 0.251 131 P C 0.460 177.852 177.300 0.153 0.000 1.223 131 P CA 0.168 63.320 63.100 0.087 0.000 0.796 131 P CB 0.192 32.014 31.700 0.204 0.000 1.068 132 R N 0.325 120.822 120.500 -0.005 0.000 2.623 132 R HA 0.124 4.451 4.340 -0.022 0.000 0.271 132 R C 0.032 176.463 176.300 0.217 0.000 1.043 132 R CA -0.261 55.859 56.100 0.034 0.000 1.083 132 R CB 0.005 30.225 30.300 -0.133 0.000 0.974 132 R HN 0.049 nan 8.270 nan 0.000 0.436 133 F N 4.643 124.655 119.950 0.103 0.000 2.413 133 F HA 0.213 4.726 4.527 -0.024 0.000 0.359 133 F C -0.480 175.333 175.800 0.021 0.000 1.122 133 F CA -1.161 56.915 58.000 0.128 0.000 1.160 133 F CB 0.253 39.414 39.000 0.269 0.000 1.146 133 F HN 0.280 nan 8.300 nan 0.000 0.514 134 L N 8.123 129.307 121.223 -0.066 0.000 2.295 134 L HA 0.543 4.870 4.340 -0.022 0.000 0.288 134 L C -0.252 176.252 176.870 -0.610 0.000 1.079 134 L CA -0.566 54.091 54.840 -0.304 0.000 0.830 134 L CB 0.709 42.721 42.059 -0.079 0.000 1.200 134 L HN 0.502 nan 8.230 nan 0.000 0.438 135 V N 2.270 121.747 119.914 -0.728 0.000 3.216 135 V HA 0.664 4.771 4.120 -0.022 0.000 0.302 135 V C 0.234 176.054 176.094 -0.456 0.000 1.286 135 V CA -0.449 61.401 62.300 -0.749 0.000 1.048 135 V CB 2.334 33.349 31.823 -1.347 0.000 1.081 135 V HN 0.713 nan 8.190 nan 0.000 0.442 136 G N 1.855 110.544 108.800 -0.186 0.000 2.368 136 G HA2 0.257 4.204 3.960 -0.022 0.000 0.233 136 G HA3 0.257 4.204 3.960 -0.022 0.000 0.233 136 G C 0.159 175.068 174.900 0.015 0.000 1.267 136 G CA 0.583 45.807 45.100 0.206 0.000 0.873 136 G HN 1.033 nan 8.290 nan 0.000 0.539 137 T N 2.905 117.633 114.554 0.291 0.000 2.765 137 T HA 0.113 4.450 4.350 -0.022 0.000 0.284 137 T C -0.677 174.318 174.700 0.491 0.000 0.946 137 T CA 0.695 62.949 62.100 0.255 0.000 1.185 137 T CB -0.171 68.843 68.868 0.243 0.000 0.887 137 T HN 0.295 nan 8.240 nan 0.000 0.532 138 Y N 4.121 124.456 120.300 0.059 0.000 2.356 138 Y HA 0.331 4.869 4.550 -0.020 0.000 0.334 138 Y C -1.756 174.099 175.900 -0.076 0.000 0.958 138 Y CA -3.598 54.423 58.100 -0.130 0.000 1.196 138 Y CB 1.030 39.369 38.460 -0.201 0.000 1.137 138 Y HN 0.441 nan 8.280 nan 0.000 0.485 139 P HA -0.194 nan 4.420 nan 0.000 0.216 139 P C 0.427 177.471 177.300 -0.426 0.000 1.154 139 P CA 1.993 64.952 63.100 -0.234 0.000 0.865 139 P CB 0.103 31.597 31.700 -0.344 0.000 0.789 140 W N -2.043 119.326 121.300 0.116 0.000 3.433 140 W HA 0.204 4.852 4.660 -0.021 0.000 0.376 140 W C 1.386 177.878 176.519 -0.046 0.000 1.160 140 W CA -0.149 57.211 57.345 0.025 0.000 1.832 140 W CB -0.473 28.961 29.460 -0.043 0.000 1.011 140 W HN -0.085 nan 8.180 nan 0.000 0.766 141 M N -0.462 119.200 119.600 0.104 0.000 2.428 141 M HA 0.188 4.655 4.480 -0.022 0.000 0.239 141 M C -0.073 176.307 176.300 0.134 0.000 1.121 141 M CA 0.899 56.258 55.300 0.098 0.000 1.019 141 M CB -0.196 32.491 32.600 0.144 0.000 1.485 141 M HN -0.343 nan 8.290 nan 0.000 0.484 142 T N 0.335 114.931 114.554 0.071 0.000 3.143 142 T HA 0.485 4.822 4.350 -0.022 0.000 0.312 142 T C -0.704 174.012 174.700 0.026 0.000 0.986 142 T CA -0.447 61.703 62.100 0.083 0.000 1.024 142 T CB 1.929 70.841 68.868 0.074 0.000 1.030 142 T HN 0.026 nan 8.240 nan 0.000 0.448 143 S N 2.284 118.033 115.700 0.082 0.000 2.588 143 S HA 0.784 5.241 4.470 -0.022 0.000 0.275 143 S C -1.387 173.315 174.600 0.169 0.000 1.130 143 S CA -0.863 57.422 58.200 0.141 0.000 0.855 143 S CB 1.647 65.049 63.200 0.336 0.000 1.116 143 S HN 0.415 nan 8.310 nan 0.000 0.472 144 L N 2.421 123.773 121.223 0.215 0.000 2.334 144 L HA 0.580 4.906 4.340 -0.022 0.000 0.275 144 L C 0.698 177.726 176.870 0.264 0.000 1.036 144 L CA -0.058 54.916 54.840 0.224 0.000 0.807 144 L CB 1.348 43.525 42.059 0.197 0.000 1.231 144 L HN 0.978 nan 8.230 nan 0.000 0.438 145 T N 0.649 115.350 114.554 0.246 0.000 2.899 145 T HA 0.267 4.604 4.350 -0.022 0.000 0.295 145 T C -1.762 173.071 174.700 0.221 0.000 1.033 145 T CA -1.354 60.899 62.100 0.254 0.000 1.084 145 T CB 0.671 69.683 68.868 0.240 0.000 0.979 145 T HN 0.558 nan 8.240 nan 0.000 0.532 146 P HA -0.173 nan 4.420 nan 0.000 0.218 146 P C 0.802 178.180 177.300 0.131 0.000 1.146 146 P CA 1.394 64.589 63.100 0.159 0.000 0.813 146 P CB -0.042 31.745 31.700 0.145 0.000 0.778 147 D N -1.358 119.123 120.400 0.135 0.000 2.355 147 D HA 0.048 4.674 4.640 -0.022 0.000 0.218 147 D C 1.550 177.942 176.300 0.154 0.000 1.004 147 D CA 0.759 54.831 54.000 0.121 0.000 0.880 147 D CB -1.202 39.659 40.800 0.102 0.000 0.911 147 D HN 0.262 nan 8.370 nan 0.000 0.528 148 G N 0.632 109.547 108.800 0.191 0.000 2.155 148 G HA2 -0.400 3.547 3.960 -0.022 0.000 0.257 148 G HA3 -0.400 3.547 3.960 -0.022 0.000 0.257 148 G C 0.999 176.077 174.900 0.298 0.000 0.983 148 G CA 0.666 45.940 45.100 0.290 0.000 0.676 148 G HN 0.483 nan 8.290 nan 0.000 0.528 149 K N -0.539 119.974 120.400 0.188 0.000 2.352 149 K HA 0.165 4.471 4.320 -0.022 0.000 0.194 149 K C 0.502 177.170 176.600 0.115 0.000 1.038 149 K CA 0.968 57.327 56.287 0.120 0.000 1.023 149 K CB 0.482 33.036 32.500 0.090 0.000 0.840 149 K HN 0.353 nan 8.250 nan 0.000 0.519 150 T N 1.022 115.672 114.554 0.160 0.000 2.876 150 T HA 0.415 4.751 4.350 -0.022 0.000 0.289 150 T C -1.307 173.498 174.700 0.176 0.000 1.014 150 T CA -0.661 61.537 62.100 0.162 0.000 0.986 150 T CB 2.079 71.071 68.868 0.208 0.000 1.021 150 T HN 0.007 nan 8.240 nan 0.000 0.458 151 L N 3.766 125.080 121.223 0.153 0.000 2.341 151 L HA 0.731 5.057 4.340 -0.022 0.000 0.278 151 L C -1.636 175.309 176.870 0.125 0.000 1.005 151 L CA -0.930 54.005 54.840 0.159 0.000 0.818 151 L CB 0.867 43.029 42.059 0.172 0.000 1.259 151 L HN 0.574 nan 8.230 nan 0.000 0.418 152 L N 5.415 126.679 121.223 0.067 0.000 2.346 152 L HA 0.594 4.921 4.340 -0.022 0.000 0.276 152 L C -0.886 176.000 176.870 0.026 0.000 1.006 152 L CA -0.643 54.143 54.840 -0.090 0.000 0.817 152 L CB 1.694 43.563 42.059 -0.317 0.000 1.272 152 L HN 0.571 nan 8.230 nan 0.000 0.421 153 F N 1.027 120.948 119.950 -0.048 0.000 2.588 153 F HA 0.590 5.107 4.527 -0.018 0.000 0.314 153 F C -1.210 174.624 175.800 0.057 0.000 1.069 153 F CA -1.266 56.745 58.000 0.019 0.000 0.931 153 F CB 1.053 40.074 39.000 0.035 0.000 1.260 153 F HN 0.272 nan 8.300 nan 0.000 0.465 154 Y N 2.309 122.714 120.300 0.175 0.000 2.334 154 Y HA 0.440 4.977 4.550 -0.021 0.000 0.328 154 Y C -0.525 175.516 175.900 0.234 0.000 1.130 154 Y CA -0.454 57.699 58.100 0.088 0.000 1.163 154 Y CB 1.348 39.877 38.460 0.114 0.000 1.207 154 Y HN 0.860 nan 8.280 nan 0.000 0.471 155 Q N 5.482 124.887 119.800 -0.659 0.000 2.340 155 Q HA 0.233 4.560 4.340 -0.022 0.000 0.268 155 Q C -0.972 174.493 176.000 -0.890 0.000 1.031 155 Q CA -0.562 54.991 55.803 -0.417 0.000 0.804 155 Q CB 1.200 29.810 28.738 -0.213 0.000 1.286 155 Q HN 0.873 nan 8.270 nan 0.000 0.448 156 F N 2.164 121.711 119.950 -0.672 0.000 2.243 156 F HA 0.307 4.820 4.527 -0.024 0.000 0.287 156 F C 0.476 176.112 175.800 -0.274 0.000 1.067 156 F CA 0.449 58.087 58.000 -0.602 0.000 1.304 156 F CB 0.655 39.136 39.000 -0.866 0.000 1.087 156 F HN 0.467 nan 8.300 nan 0.000 0.513 157 S N -0.409 115.213 115.700 -0.131 0.000 2.568 157 S HA 0.436 4.893 4.470 -0.022 0.000 0.302 157 S C -1.919 172.636 174.600 -0.076 0.000 1.082 157 S CA -1.429 56.678 58.200 -0.154 0.000 1.009 157 S CB 1.326 64.553 63.200 0.045 0.000 1.069 157 S HN -0.051 nan 8.310 nan 0.000 0.500 158 P HA 0.265 nan 4.420 nan 0.000 0.223 158 P C -0.387 176.803 177.300 -0.183 0.000 1.151 158 P CA 0.528 63.563 63.100 -0.108 0.000 0.787 158 P CB 0.180 31.842 31.700 -0.063 0.000 0.788 159 A N -1.505 121.190 122.820 -0.209 0.000 2.587 159 A HA 0.619 4.926 4.320 -0.022 0.000 0.293 159 A C -2.996 174.409 177.584 -0.299 0.000 1.087 159 A CA -1.878 50.016 52.037 -0.238 0.000 0.692 159 A CB 0.481 19.389 19.000 -0.154 0.000 1.291 159 A HN -0.259 nan 8.150 nan 0.000 0.407 160 P HA 0.407 nan 4.420 nan 0.000 0.263 160 P C -0.403 176.721 177.300 -0.294 0.000 1.195 160 P CA 0.730 63.624 63.100 -0.344 0.000 0.762 160 P CB 0.880 32.452 31.700 -0.212 0.000 0.799 161 A N 2.848 125.416 122.820 -0.421 0.000 2.612 161 A HA 0.621 4.928 4.320 -0.022 0.000 0.293 161 A C -1.518 175.855 177.584 -0.351 0.000 1.075 161 A CA -0.509 51.355 52.037 -0.288 0.000 0.680 161 A CB 1.278 20.142 19.000 -0.226 0.000 1.279 161 A HN 0.247 nan 8.150 nan 0.000 0.411 162 V N 1.233 120.981 119.914 -0.277 0.000 2.444 162 V HA 0.640 4.747 4.120 -0.022 0.000 0.294 162 V C 0.835 176.593 176.094 -0.560 0.000 1.022 162 V CA -0.045 62.017 62.300 -0.398 0.000 0.850 162 V CB 1.536 33.171 31.823 -0.313 0.000 0.992 162 V HN 1.358 nan 8.190 nan 0.000 0.426 163 G N 3.408 111.575 108.800 -1.054 0.000 2.415 163 G HA2 0.515 4.461 3.960 -0.022 0.000 0.269 163 G HA3 0.515 4.461 3.960 -0.022 0.000 0.269 163 G C -0.703 173.865 174.900 -0.553 0.000 1.209 163 G CA -0.270 44.245 45.100 -0.976 0.000 0.835 163 G HN 0.564 nan 8.290 nan 0.000 0.534 164 V N 2.311 122.051 119.914 -0.290 0.000 2.357 164 V HA 0.360 4.467 4.120 -0.022 0.000 0.284 164 V C -0.205 175.844 176.094 -0.076 0.000 1.018 164 V CA -0.633 61.546 62.300 -0.202 0.000 0.841 164 V CB 1.447 33.131 31.823 -0.232 0.000 0.991 164 V HN 0.502 nan 8.190 nan 0.000 0.437 165 V N 3.561 123.530 119.914 0.092 0.000 2.409 165 V HA 0.362 4.469 4.120 -0.022 0.000 0.291 165 V C -0.319 175.829 176.094 0.090 0.000 1.020 165 V CA -0.575 61.814 62.300 0.149 0.000 0.848 165 V CB 1.958 33.934 31.823 0.255 0.000 0.990 165 V HN 0.922 nan 8.190 nan 0.000 0.430 166 D N 4.302 124.734 120.400 0.055 0.000 2.393 166 D HA 0.257 4.884 4.640 -0.022 0.000 0.232 166 D C 0.955 177.268 176.300 0.021 0.000 1.192 166 D CA -0.047 53.978 54.000 0.041 0.000 0.882 166 D CB 0.957 41.770 40.800 0.022 0.000 1.038 166 D HN 0.441 nan 8.370 nan 0.000 0.499 167 L N 2.641 123.868 121.223 0.006 0.000 2.141 167 L HA -0.044 4.282 4.340 -0.022 0.000 0.209 167 L C 2.188 179.006 176.870 -0.088 0.000 1.094 167 L CA 0.735 55.535 54.840 -0.068 0.000 0.763 167 L CB -0.197 41.781 42.059 -0.137 0.000 0.908 167 L HN 0.507 nan 8.230 nan 0.000 0.437 168 E N 0.609 120.782 120.200 -0.045 0.000 2.047 168 E HA -0.162 4.175 4.350 -0.022 0.000 0.191 168 E C 2.034 178.617 176.600 -0.029 0.000 0.987 168 E CA 1.172 57.550 56.400 -0.037 0.000 0.799 168 E CB -0.095 29.601 29.700 -0.006 0.000 0.752 168 E HN 0.403 nan 8.360 nan 0.000 0.449 169 G N -0.065 108.727 108.800 -0.013 0.000 2.985 169 G HA2 -0.063 3.884 3.960 -0.022 0.000 0.209 169 G HA3 -0.063 3.884 3.960 -0.022 0.000 0.209 169 G C -0.120 174.776 174.900 -0.007 0.000 1.165 169 G CA -0.009 45.086 45.100 -0.007 0.000 0.776 169 G HN 0.187 nan 8.290 nan 0.000 0.541 170 K N -0.934 119.456 120.400 -0.016 0.000 3.257 170 K HA -0.114 4.193 4.320 -0.022 0.000 0.270 170 K C -0.040 176.573 176.600 0.021 0.000 0.984 170 K CA 0.305 56.584 56.287 -0.013 0.000 0.739 170 K CB -1.690 30.793 32.500 -0.028 0.000 1.351 170 K HN 0.654 nan 8.250 nan 0.000 0.463 171 A N 0.623 123.470 122.820 0.045 0.000 2.594 171 A HA 0.649 4.956 4.320 -0.022 0.000 0.295 171 A C -1.132 176.531 177.584 0.132 0.000 1.071 171 A CA -0.891 51.197 52.037 0.085 0.000 0.685 171 A CB 0.869 19.904 19.000 0.057 0.000 1.285 171 A HN 0.265 nan 8.150 nan 0.000 0.405 172 F N 1.973 121.950 119.950 0.045 0.000 2.443 172 F HA 0.486 5.003 4.527 -0.016 0.000 0.353 172 F C 0.906 176.741 175.800 0.058 0.000 1.101 172 F CA -0.021 58.021 58.000 0.071 0.000 1.226 172 F CB 0.900 39.947 39.000 0.079 0.000 1.140 172 F HN 0.556 nan 8.300 nan 0.000 0.557 173 K N 5.125 125.058 120.400 -0.779 0.000 2.159 173 K HA 0.217 4.523 4.320 -0.022 0.000 0.210 173 K C -0.114 175.998 176.600 -0.813 0.000 1.026 173 K CA 0.643 56.584 56.287 -0.576 0.000 0.959 173 K CB -0.065 32.260 32.500 -0.292 0.000 0.890 173 K HN 0.819 nan 8.250 nan 0.000 0.459 174 R N -0.966 118.941 120.500 -0.989 0.000 2.741 174 R HA 0.404 4.731 4.340 -0.022 0.000 0.276 174 R C -0.970 175.140 176.300 -0.317 0.000 1.028 174 R CA -0.800 54.977 56.100 -0.538 0.000 0.865 174 R CB 0.473 30.643 30.300 -0.217 0.000 1.268 174 R HN -0.189 nan 8.270 nan 0.000 0.475 175 M N 1.662 121.248 119.600 -0.023 0.000 2.300 175 M HA 0.382 4.849 4.480 -0.022 0.000 0.348 175 M C -1.038 175.209 176.300 -0.089 0.000 1.151 175 M CA -1.089 54.198 55.300 -0.021 0.000 1.046 175 M CB 1.109 33.750 32.600 0.067 0.000 1.647 175 M HN 0.458 nan 8.290 nan 0.000 0.451 176 L N 3.321 124.458 121.223 -0.143 0.000 2.272 176 L HA 0.352 4.679 4.340 -0.022 0.000 0.289 176 L C 0.098 176.918 176.870 -0.084 0.000 1.032 176 L CA -0.137 54.640 54.840 -0.105 0.000 0.810 176 L CB 0.786 42.772 42.059 -0.122 0.000 1.205 176 L HN 0.513 nan 8.230 nan 0.000 0.422 177 D N 2.608 122.972 120.400 -0.061 0.000 2.351 177 D HA 0.421 5.048 4.640 -0.022 0.000 0.251 177 D C -0.160 176.112 176.300 -0.046 0.000 1.137 177 D CA 0.235 54.198 54.000 -0.062 0.000 0.879 177 D CB 1.930 42.700 40.800 -0.050 0.000 1.181 177 D HN 0.331 nan 8.370 nan 0.000 0.448 178 V N 0.533 120.419 119.914 -0.048 0.000 3.141 178 V HA 0.674 4.781 4.120 -0.022 0.000 0.312 178 V C -2.740 173.338 176.094 -0.027 0.000 1.157 178 V CA -2.038 60.248 62.300 -0.024 0.000 1.041 178 V CB 1.538 33.379 31.823 0.030 0.000 1.071 178 V HN 0.253 nan 8.190 nan 0.000 0.441 179 P HA 0.244 nan 4.420 nan 0.000 0.288 179 P C -0.770 176.522 177.300 -0.013 0.000 1.291 179 P CA -0.286 62.829 63.100 0.024 0.000 0.766 179 P CB 0.213 31.984 31.700 0.119 0.000 1.242 180 D N 0.278 120.680 120.400 0.003 0.000 2.545 180 D HA 0.110 4.737 4.640 -0.022 0.000 0.227 180 D C -0.412 175.862 176.300 -0.042 0.000 1.150 180 D CA 0.492 54.472 54.000 -0.034 0.000 1.046 180 D CB -0.734 40.106 40.800 0.067 0.000 1.098 180 D HN 0.190 nan 8.370 nan 0.000 0.502 181 c N 1.328 119.791 118.600 -0.227 0.000 2.971 181 c HA 0.617 5.173 4.570 -0.022 0.000 0.310 181 c C -0.620 173.175 174.090 -0.492 0.000 1.285 181 c CA -0.936 55.326 56.329 -0.111 0.000 1.593 181 c CB 1.155 43.717 42.510 0.086 0.000 2.076 181 c HN 0.400 nan 8.230 nan 0.000 0.472 182 Y N -1.090 119.309 120.300 0.164 0.000 2.581 182 Y HA 0.650 5.187 4.550 -0.023 0.000 0.345 182 Y C -0.032 175.978 175.900 0.184 0.000 1.036 182 Y CA -0.346 57.719 58.100 -0.059 0.000 1.042 182 Y CB 0.631 39.120 38.460 0.048 0.000 1.289 182 Y HN 0.966 nan 8.280 nan 0.000 0.471 183 H N -0.287 118.744 119.070 -0.066 0.000 4.850 183 H HA -0.053 4.491 4.556 -0.021 0.000 0.264 183 H C -1.700 173.456 175.328 -0.287 0.000 0.536 183 H CA 0.228 56.197 56.048 -0.133 0.000 0.699 183 H CB -0.363 29.376 29.762 -0.038 0.000 0.876 183 H HN 0.628 nan 8.280 nan 0.000 0.309 184 I N 1.917 122.238 120.570 -0.415 0.000 2.500 184 I HA 0.289 4.446 4.170 -0.022 0.000 0.286 184 I C -0.876 174.938 176.117 -0.506 0.000 1.063 184 I CA -0.304 60.794 61.300 -0.337 0.000 1.062 184 I CB 1.058 38.901 38.000 -0.261 0.000 1.223 184 I HN 0.233 nan 8.210 nan 0.000 0.435 185 F N 6.727 126.748 119.950 0.118 0.000 2.434 185 F HA 0.461 4.976 4.527 -0.020 0.000 0.367 185 F C -2.462 173.401 175.800 0.105 0.000 1.093 185 F CA -2.709 55.147 58.000 -0.241 0.000 1.085 185 F CB 0.907 39.449 39.000 -0.763 0.000 1.322 185 F HN 0.149 nan 8.300 nan 0.000 0.452 186 P HA 0.181 nan 4.420 nan 0.000 0.276 186 P C 0.701 178.282 177.300 0.468 0.000 1.230 186 P CA -0.007 63.372 63.100 0.465 0.000 0.776 186 P CB 1.065 33.008 31.700 0.405 0.000 0.888 187 T N -0.446 114.362 114.554 0.422 0.000 2.975 187 T HA 0.623 4.960 4.350 -0.022 0.000 0.257 187 T C 0.392 175.239 174.700 0.245 0.000 1.003 187 T CA -0.014 62.292 62.100 0.344 0.000 0.932 187 T CB 0.237 69.323 68.868 0.362 0.000 1.087 187 T HN 0.468 nan 8.240 nan 0.000 0.512 188 A N 1.191 124.154 122.820 0.239 0.000 2.581 188 A HA 0.739 5.045 4.320 -0.022 0.000 0.290 188 A C -2.513 175.163 177.584 0.155 0.000 1.119 188 A CA -1.345 50.787 52.037 0.158 0.000 0.670 188 A CB 0.393 19.456 19.000 0.105 0.000 1.280 188 A HN -0.101 nan 8.150 nan 0.000 0.425 189 P HA -0.083 nan 4.420 nan 0.000 0.219 189 P C 0.073 177.351 177.300 -0.036 0.000 1.146 189 P CA 2.075 65.213 63.100 0.063 0.000 0.808 189 P CB 0.097 31.808 31.700 0.018 0.000 0.779 190 D N -4.022 116.287 120.400 -0.152 0.000 2.563 190 D HA 0.103 4.730 4.640 -0.022 0.000 0.237 190 D C -0.351 175.794 176.300 -0.259 0.000 1.282 190 D CA -0.182 53.471 54.000 -0.579 0.000 0.816 190 D CB -0.371 40.094 40.800 -0.559 0.000 1.066 190 D HN -0.117 nan 8.370 nan 0.000 0.501 191 T N 0.343 114.976 114.554 0.133 0.000 2.933 191 T HA 0.636 4.972 4.350 -0.022 0.000 0.305 191 T C -1.127 173.792 174.700 0.364 0.000 1.092 191 T CA -0.818 61.376 62.100 0.156 0.000 1.008 191 T CB 1.604 70.492 68.868 0.033 0.000 1.102 191 T HN 0.192 nan 8.240 nan 0.000 0.469 192 F N 0.281 120.309 119.950 0.129 0.000 2.668 192 F HA 0.870 5.385 4.527 -0.021 0.000 0.309 192 F C -2.296 173.517 175.800 0.021 0.000 1.117 192 F CA -1.813 56.294 58.000 0.179 0.000 0.951 192 F CB 0.839 39.946 39.000 0.179 0.000 1.323 192 F HN 0.406 nan 8.300 nan 0.000 0.451 193 F N 2.257 122.423 119.950 0.360 0.000 2.507 193 F HA 0.826 5.340 4.527 -0.022 0.000 0.327 193 F C 0.004 176.081 175.800 0.463 0.000 1.068 193 F CA -0.892 57.274 58.000 0.277 0.000 0.965 193 F CB 2.224 41.339 39.000 0.191 0.000 1.192 193 F HN 0.417 nan 8.300 nan 0.000 0.476 194 M N 1.402 121.336 119.600 0.556 0.000 2.658 194 M HA 0.321 4.788 4.480 -0.022 0.000 0.295 194 M C -1.181 175.486 176.300 0.612 0.000 1.248 194 M CA -0.777 54.845 55.300 0.538 0.000 0.843 194 M CB 2.798 35.614 32.600 0.360 0.000 1.749 194 M HN 0.573 nan 8.290 nan 0.000 0.464 195 H N 0.788 120.213 119.070 0.593 0.000 2.476 195 H HA 0.479 5.022 4.556 -0.022 0.000 0.328 195 H C -1.639 173.966 175.328 0.462 0.000 1.073 195 H CA -0.600 55.770 56.048 0.537 0.000 1.229 195 H CB 1.087 31.177 29.762 0.548 0.000 1.432 195 H HN 0.776 nan 8.280 nan 0.000 0.477 196 c N 4.802 123.330 118.600 -0.120 0.000 2.358 196 c HA 0.260 4.817 4.570 -0.022 0.000 0.354 196 c C 2.106 176.070 174.090 -0.210 0.000 1.183 196 c CA -0.809 55.495 56.329 -0.042 0.000 2.150 196 c CB 1.174 43.767 42.510 0.139 0.000 2.361 196 c HN 0.974 nan 8.230 nan 0.000 0.535 197 R N 1.088 121.623 120.500 0.058 0.000 2.127 197 R HA -0.170 4.157 4.340 -0.022 0.000 0.238 197 R C 1.346 177.620 176.300 -0.043 0.000 1.134 197 R CA 2.440 58.572 56.100 0.053 0.000 0.975 197 R CB -0.270 30.126 30.300 0.161 0.000 0.865 197 R HN 0.942 nan 8.270 nan 0.000 0.447 198 D N -1.703 118.660 120.400 -0.063 0.000 2.363 198 D HA 0.023 4.650 4.640 -0.022 0.000 0.226 198 D C 1.085 177.247 176.300 -0.231 0.000 1.020 198 D CA 0.948 54.878 54.000 -0.116 0.000 0.892 198 D CB 0.123 40.863 40.800 -0.100 0.000 0.900 198 D HN 0.404 nan 8.370 nan 0.000 0.531 199 G N -0.449 108.175 108.800 -0.293 0.000 2.176 199 G HA2 -0.242 3.705 3.960 -0.022 0.000 0.232 199 G HA3 -0.242 3.705 3.960 -0.022 0.000 0.232 199 G C 0.369 175.080 174.900 -0.315 0.000 0.986 199 G CA 0.366 45.110 45.100 -0.594 0.000 0.643 199 G HN 0.844 nan 8.290 nan 0.000 0.522 200 S N -0.608 115.100 115.700 0.013 0.000 2.758 200 S HA 0.875 5.331 4.470 -0.022 0.000 0.292 200 S C 0.079 174.981 174.600 0.504 0.000 1.131 200 S CA -0.940 57.444 58.200 0.308 0.000 0.997 200 S CB 2.180 65.552 63.200 0.287 0.000 1.111 200 S HN 0.592 nan 8.310 nan 0.000 0.552 201 L N 0.597 122.151 121.223 0.552 0.000 2.334 201 L HA 0.762 5.088 4.340 -0.022 0.000 0.272 201 L C -0.062 176.983 176.870 0.291 0.000 1.020 201 L CA -1.033 54.105 54.840 0.497 0.000 0.812 201 L CB 1.838 44.183 42.059 0.476 0.000 1.264 201 L HN 0.939 nan 8.230 nan 0.000 0.439 202 A N 2.480 125.400 122.820 0.166 0.000 2.331 202 A HA 0.517 4.824 4.320 -0.022 0.000 0.320 202 A C -0.820 176.616 177.584 -0.248 0.000 1.138 202 A CA -0.612 51.315 52.037 -0.182 0.000 0.790 202 A CB 1.252 20.083 19.000 -0.282 0.000 1.206 202 A HN 0.666 nan 8.150 nan 0.000 0.470 203 K N 2.521 122.643 120.400 -0.464 0.000 2.240 203 K HA 0.575 4.882 4.320 -0.022 0.000 0.271 203 K C -1.492 174.711 176.600 -0.661 0.000 1.018 203 K CA -0.319 55.420 56.287 -0.913 0.000 0.874 203 K CB 1.098 33.101 32.500 -0.830 0.000 1.098 203 K HN 0.419 nan 8.250 nan 0.000 0.458 204 V N 3.443 122.870 119.914 -0.810 0.000 2.378 204 V HA 0.502 4.609 4.120 -0.022 0.000 0.288 204 V C -0.428 175.357 176.094 -0.514 0.000 1.016 204 V CA -0.920 60.939 62.300 -0.735 0.000 0.840 204 V CB 1.188 32.271 31.823 -1.233 0.000 0.994 204 V HN 0.887 nan 8.190 nan 0.000 0.431 205 A N 6.257 128.928 122.820 -0.249 0.000 2.273 205 A HA 0.918 5.225 4.320 -0.022 0.000 0.315 205 A C -0.729 176.873 177.584 0.029 0.000 1.256 205 A CA -0.385 51.587 52.037 -0.108 0.000 0.851 205 A CB 0.436 19.358 19.000 -0.130 0.000 1.172 205 A HN 0.883 nan 8.150 nan 0.000 0.508 206 F N 1.226 121.121 119.950 -0.092 0.000 2.618 206 F HA 0.973 5.487 4.527 -0.021 0.000 0.332 206 F C 0.336 176.125 175.800 -0.018 0.000 1.061 206 F CA -0.889 57.086 58.000 -0.042 0.000 0.974 206 F CB 1.026 40.031 39.000 0.008 0.000 1.310 206 F HN 0.706 nan 8.300 nan 0.000 0.491 207 G N -0.682 108.138 108.800 0.033 0.000 3.086 207 G HA2 0.379 4.325 3.960 -0.022 0.000 0.282 207 G HA3 0.379 4.325 3.960 -0.022 0.000 0.282 207 G C -0.315 174.622 174.900 0.063 0.000 1.343 207 G CA -0.020 45.038 45.100 -0.070 0.000 0.895 207 G HN 0.896 nan 8.290 nan 0.000 0.557 208 T N -1.559 113.004 114.554 0.016 0.000 3.023 208 T HA 0.151 4.488 4.350 -0.022 0.000 0.266 208 T C 0.593 175.309 174.700 0.028 0.000 1.093 208 T CA 1.637 63.756 62.100 0.032 0.000 1.129 208 T CB -0.318 68.553 68.868 0.004 0.000 0.899 208 T HN 0.501 nan 8.240 nan 0.000 0.491 209 E N -1.436 118.778 120.200 0.023 0.000 2.433 209 E HA 0.505 4.842 4.350 -0.022 0.000 0.278 209 E C -0.591 176.020 176.600 0.018 0.000 0.976 209 E CA -0.283 56.126 56.400 0.016 0.000 0.793 209 E CB 1.683 31.386 29.700 0.005 0.000 1.311 209 E HN 0.368 nan 8.360 nan 0.000 0.460 210 G N 0.912 109.720 108.800 0.013 0.000 2.746 210 G HA2 -0.169 3.777 3.960 -0.022 0.000 0.685 210 G HA3 -0.169 3.777 3.960 -0.022 0.000 0.685 210 G C -0.526 174.384 174.900 0.015 0.000 1.350 210 G CA -0.372 44.734 45.100 0.010 0.000 0.837 210 G HN 0.502 nan 8.290 nan 0.000 0.564 211 T N 3.511 118.069 114.554 0.007 0.000 2.919 211 T HA 0.554 4.891 4.350 -0.022 0.000 0.302 211 T C -1.135 173.570 174.700 0.008 0.000 1.031 211 T CA 0.106 62.209 62.100 0.004 0.000 1.127 211 T CB 1.246 70.111 68.868 -0.005 0.000 0.952 211 T HN 0.737 nan 8.240 nan 0.000 0.540 212 P HA 0.323 nan 4.420 nan 0.000 0.274 212 P C -0.649 176.631 177.300 -0.034 0.000 1.237 212 P CA -0.508 62.598 63.100 0.010 0.000 0.793 212 P CB 0.774 32.483 31.700 0.016 0.000 0.977 213 E N 0.949 121.117 120.200 -0.053 0.000 2.152 213 E HA 0.339 4.675 4.350 -0.022 0.000 0.285 213 E C -0.545 175.978 176.600 -0.129 0.000 1.043 213 E CA -0.088 56.266 56.400 -0.076 0.000 0.839 213 E CB -0.046 29.608 29.700 -0.077 0.000 1.069 213 E HN 0.322 nan 8.360 nan 0.000 0.399 214 I N 3.875 124.376 120.570 -0.114 0.000 2.389 214 I HA 0.326 4.482 4.170 -0.022 0.000 0.288 214 I C -0.320 175.722 176.117 -0.125 0.000 0.999 214 I CA -0.672 60.529 61.300 -0.165 0.000 1.129 214 I CB 1.748 39.666 38.000 -0.138 0.000 1.288 214 I HN 0.447 nan 8.210 nan 0.000 0.444 215 T N 1.300 115.747 114.554 -0.179 0.000 2.893 215 T HA 0.496 4.833 4.350 -0.022 0.000 0.293 215 T C -0.631 173.995 174.700 -0.123 0.000 1.027 215 T CA -0.827 61.226 62.100 -0.078 0.000 0.988 215 T CB 1.706 70.545 68.868 -0.047 0.000 1.043 215 T HN 0.380 nan 8.240 nan 0.000 0.461 216 H N 1.523 120.608 119.070 0.025 0.000 2.479 216 H HA 0.531 5.074 4.556 -0.022 0.000 0.335 216 H C 0.810 176.208 175.328 0.116 0.000 1.142 216 H CA -0.388 55.704 56.048 0.074 0.000 1.234 216 H CB 2.073 31.869 29.762 0.057 0.000 1.503 216 H HN 0.957 nan 8.280 nan 0.000 0.510 217 T N -0.755 113.983 114.554 0.307 0.000 2.852 217 T HA 0.228 4.565 4.350 -0.022 0.000 0.281 217 T C 0.367 175.226 174.700 0.265 0.000 0.993 217 T CA -1.102 61.188 62.100 0.317 0.000 0.933 217 T CB 0.878 70.027 68.868 0.468 0.000 1.187 217 T HN 0.681 nan 8.240 nan 0.000 0.559 218 E N -0.019 120.313 120.200 0.219 0.000 2.392 218 E HA 0.416 4.753 4.350 -0.022 0.000 0.256 218 E C -0.690 175.928 176.600 0.030 0.000 1.145 218 E CA -1.064 55.379 56.400 0.073 0.000 0.929 218 E CB 0.314 30.015 29.700 0.003 0.000 0.998 218 E HN 0.361 nan 8.360 nan 0.000 0.442 219 V N 2.853 122.734 119.914 -0.055 0.000 2.479 219 V HA -0.052 4.055 4.120 -0.022 0.000 0.281 219 V C 0.308 176.272 176.094 -0.218 0.000 1.031 219 V CA 0.041 62.258 62.300 -0.139 0.000 1.038 219 V CB -0.489 31.208 31.823 -0.210 0.000 0.981 219 V HN 0.748 nan 8.190 nan 0.000 0.478 220 F N 3.825 123.508 119.950 -0.445 0.000 2.721 220 F HA 0.376 4.889 4.527 -0.022 0.000 0.301 220 F C 0.687 176.277 175.800 -0.350 0.000 1.096 220 F CA -0.367 57.300 58.000 -0.555 0.000 1.308 220 F CB -0.225 38.234 39.000 -0.901 0.000 1.086 220 F HN 0.644 nan 8.300 nan 0.000 0.587 221 H N -0.769 117.862 119.070 -0.731 0.000 2.996 221 H HA 0.509 5.052 4.556 -0.022 0.000 0.368 221 H C -3.431 171.653 175.328 -0.408 0.000 1.185 221 H CA -2.206 53.500 56.048 -0.571 0.000 1.160 221 H CB 1.407 30.677 29.762 -0.819 0.000 1.820 221 H HN -0.137 nan 8.280 nan 0.000 0.547 222 P HA 0.127 nan 4.420 nan 0.000 0.274 222 P C 0.543 177.698 177.300 -0.241 0.000 1.256 222 P CA -0.273 62.680 63.100 -0.246 0.000 0.795 222 P CB 1.885 33.486 31.700 -0.166 0.000 1.038 223 E N -0.130 119.936 120.200 -0.223 0.000 2.160 223 E HA -0.182 4.155 4.350 -0.022 0.000 0.195 223 E C 1.009 177.423 176.600 -0.310 0.000 0.991 223 E CA 1.378 57.666 56.400 -0.187 0.000 0.810 223 E CB -0.003 29.630 29.700 -0.111 0.000 0.742 223 E HN 0.529 nan 8.360 nan 0.000 0.466 224 D N -0.224 119.954 120.400 -0.369 0.000 2.328 224 D HA -0.040 4.587 4.640 -0.022 0.000 0.221 224 D C 0.036 175.804 176.300 -0.887 0.000 1.072 224 D CA 0.126 53.776 54.000 -0.583 0.000 0.850 224 D CB 0.100 40.747 40.800 -0.254 0.000 0.922 224 D HN 0.068 nan 8.370 nan 0.000 0.516 225 E N 0.368 120.135 120.200 -0.721 0.000 2.092 225 E HA 0.255 4.592 4.350 -0.022 0.000 0.271 225 E C -1.200 174.969 176.600 -0.718 0.000 0.919 225 E CA -0.672 55.388 56.400 -0.566 0.000 0.760 225 E CB 0.728 30.287 29.700 -0.235 0.000 1.106 225 E HN -0.118 nan 8.360 nan 0.000 0.408 226 F N 4.288 124.015 119.950 -0.371 0.000 2.391 226 F HA 0.277 4.791 4.527 -0.022 0.000 0.359 226 F C -0.170 175.335 175.800 -0.491 0.000 1.122 226 F CA -0.846 56.820 58.000 -0.557 0.000 1.120 226 F CB 0.484 38.860 39.000 -1.040 0.000 1.142 226 F HN 0.318 nan 8.300 nan 0.000 0.483 227 L N 5.067 126.092 121.223 -0.330 0.000 2.290 227 L HA 0.367 4.694 4.340 -0.022 0.000 0.284 227 L C 0.499 177.444 176.870 0.126 0.000 1.078 227 L CA -0.507 54.138 54.840 -0.324 0.000 0.815 227 L CB 0.371 41.711 42.059 -1.197 0.000 1.162 227 L HN 0.502 nan 8.230 nan 0.000 0.435 228 I N -0.096 120.712 120.570 0.398 0.000 3.112 228 I HA 0.100 4.257 4.170 -0.022 0.000 0.284 228 I C 0.947 177.271 176.117 0.345 0.000 1.227 228 I CA -0.083 61.465 61.300 0.413 0.000 1.369 228 I CB 0.433 38.646 38.000 0.354 0.000 1.376 228 I HN 0.520 nan 8.210 nan 0.000 0.608 229 N N 0.929 119.691 118.700 0.103 0.000 2.494 229 N HA -0.055 4.671 4.740 -0.022 0.000 0.182 229 N C -0.257 174.904 175.510 -0.581 0.000 1.076 229 N CA 0.874 53.739 53.050 -0.308 0.000 0.908 229 N CB -0.356 37.589 38.487 -0.902 0.000 0.967 229 N HN 0.651 nan 8.380 nan 0.000 0.449 230 H N 0.073 119.001 119.070 -0.237 0.000 2.328 230 H HA 0.285 4.828 4.556 -0.022 0.000 0.230 230 H C -2.168 173.050 175.328 -0.183 0.000 1.481 230 H CA -1.585 54.349 56.048 -0.190 0.000 1.306 230 H CB 0.699 30.336 29.762 -0.208 0.000 1.531 230 H HN 0.143 nan 8.280 nan 0.000 0.533 231 P HA 0.280 nan 4.420 nan 0.000 0.276 231 P C -0.379 176.813 177.300 -0.179 0.000 1.244 231 P CA -0.549 62.188 63.100 -0.605 0.000 0.801 231 P CB 1.519 32.180 31.700 -1.731 0.000 1.006 232 A N 1.901 124.649 122.820 -0.119 0.000 2.305 232 A HA 0.525 4.832 4.320 -0.022 0.000 0.322 232 A C -1.383 176.171 177.584 -0.050 0.000 1.187 232 A CA -0.378 51.707 52.037 0.081 0.000 0.825 232 A CB 0.251 19.343 19.000 0.153 0.000 1.164 232 A HN 0.585 nan 8.150 nan 0.000 0.498 233 Y N 2.021 122.228 120.300 -0.156 0.000 2.386 233 Y HA 0.545 5.081 4.550 -0.022 0.000 0.334 233 Y C -0.251 175.596 175.900 -0.087 0.000 1.002 233 Y CA -0.895 56.960 58.100 -0.408 0.000 1.068 233 Y CB 2.071 39.900 38.460 -1.052 0.000 1.203 233 Y HN 0.573 nan 8.280 nan 0.000 0.443 234 S N 5.759 121.140 115.700 -0.533 0.000 2.461 234 S HA 0.186 4.643 4.470 -0.022 0.000 0.322 234 S C 0.772 174.901 174.600 -0.784 0.000 1.063 234 S CA -0.448 57.526 58.200 -0.376 0.000 1.120 234 S CB 0.991 64.218 63.200 0.046 0.000 0.968 234 S HN 1.009 nan 8.310 nan 0.000 0.467 235 Q N 4.208 123.544 119.800 -0.773 0.000 2.124 235 Q HA -0.062 4.265 4.340 -0.022 0.000 0.202 235 Q C 1.554 177.435 176.000 -0.197 0.000 0.977 235 Q CA 1.475 56.954 55.803 -0.539 0.000 0.850 235 Q CB 0.019 28.685 28.738 -0.121 0.000 0.901 235 Q HN 0.711 nan 8.270 nan 0.000 0.429 236 K N -0.766 119.559 120.400 -0.126 0.000 2.211 236 K HA -0.063 4.244 4.320 -0.022 0.000 0.203 236 K C 1.535 178.106 176.600 -0.047 0.000 1.050 236 K CA 0.974 57.228 56.287 -0.054 0.000 0.945 236 K CB 0.138 32.617 32.500 -0.035 0.000 0.732 236 K HN 0.183 nan 8.250 nan 0.000 0.451 237 A N 0.041 122.821 122.820 -0.066 0.000 2.252 237 A HA 0.256 4.563 4.320 -0.022 0.000 0.213 237 A C 1.228 178.779 177.584 -0.056 0.000 1.188 237 A CA 0.555 52.580 52.037 -0.021 0.000 0.863 237 A CB 0.175 19.219 19.000 0.073 0.000 0.893 237 A HN 0.306 nan 8.150 nan 0.000 0.495 238 G N -0.329 108.403 108.800 -0.113 0.000 2.249 238 G HA2 -0.268 3.678 3.960 -0.022 0.000 0.273 238 G HA3 -0.268 3.678 3.960 -0.022 0.000 0.273 238 G C 0.138 174.986 174.900 -0.086 0.000 1.036 238 G CA 0.685 45.748 45.100 -0.061 0.000 0.824 238 G HN 0.705 nan 8.290 nan 0.000 0.504 239 R N -0.256 120.149 120.500 -0.157 0.000 2.343 239 R HA 0.719 5.046 4.340 -0.022 0.000 0.320 239 R C -0.383 175.781 176.300 -0.227 0.000 0.956 239 R CA -0.975 54.980 56.100 -0.241 0.000 0.836 239 R CB 0.766 30.834 30.300 -0.386 0.000 1.151 239 R HN 0.237 nan 8.270 nan 0.000 0.450 240 L N 5.520 126.589 121.223 -0.257 0.000 2.280 240 L HA 0.524 4.851 4.340 -0.022 0.000 0.287 240 L C -1.103 175.589 176.870 -0.296 0.000 1.023 240 L CA -0.996 53.647 54.840 -0.329 0.000 0.819 240 L CB 1.629 43.358 42.059 -0.550 0.000 1.212 240 L HN 0.444 nan 8.230 nan 0.000 0.420 241 V N 4.759 124.506 119.914 -0.278 0.000 2.328 241 V HA 0.292 4.399 4.120 -0.022 0.000 0.278 241 V C -0.777 175.287 176.094 -0.049 0.000 1.021 241 V CA -0.483 61.724 62.300 -0.154 0.000 0.838 241 V CB 1.430 33.154 31.823 -0.166 0.000 0.999 241 V HN 0.637 nan 8.190 nan 0.000 0.447 242 W N 8.341 129.597 121.300 -0.072 0.000 2.391 242 W HA 0.496 5.142 4.660 -0.022 0.000 0.312 242 W C -2.879 173.660 176.519 0.034 0.000 1.003 242 W CA -2.853 54.472 57.345 -0.033 0.000 1.375 242 W CB 2.140 31.563 29.460 -0.062 0.000 1.253 242 W HN 0.407 nan 8.180 nan 0.000 0.416 243 P HA 0.217 nan 4.420 nan 0.000 0.276 243 P C 0.159 177.622 177.300 0.272 0.000 1.244 243 P CA 0.403 63.655 63.100 0.254 0.000 0.801 243 P CB 1.279 33.098 31.700 0.198 0.000 1.006 244 T N -1.702 112.953 114.554 0.167 0.000 2.922 244 T HA 0.278 4.615 4.350 -0.022 0.000 0.281 244 T C 0.767 175.618 174.700 0.251 0.000 1.005 244 T CA -0.213 61.967 62.100 0.133 0.000 0.982 244 T CB 0.119 69.001 68.868 0.023 0.000 1.158 244 T HN 0.138 nan 8.240 nan 0.000 0.566 245 Y N 1.064 121.392 120.300 0.047 0.000 2.315 245 Y HA -0.032 4.505 4.550 -0.022 0.000 0.288 245 Y C 2.973 178.875 175.900 0.004 0.000 1.154 245 Y CA 1.608 59.718 58.100 0.018 0.000 1.229 245 Y CB -1.219 37.222 38.460 -0.031 0.000 0.980 245 Y HN 0.904 nan 8.280 nan 0.000 0.540 246 T N -4.774 109.873 114.554 0.155 0.000 3.086 246 T HA 0.408 4.745 4.350 -0.022 0.000 0.250 246 T C 1.703 176.442 174.700 0.064 0.000 1.074 246 T CA 0.558 62.705 62.100 0.077 0.000 0.988 246 T CB 0.034 68.922 68.868 0.032 0.000 0.988 246 T HN 0.381 nan 8.240 nan 0.000 0.530 247 G N 1.487 110.335 108.800 0.079 0.000 2.176 247 G HA2 -0.238 3.708 3.960 -0.022 0.000 0.232 247 G HA3 -0.238 3.708 3.960 -0.022 0.000 0.232 247 G C -0.050 174.862 174.900 0.020 0.000 0.986 247 G CA 0.039 45.176 45.100 0.062 0.000 0.643 247 G HN 0.826 nan 8.290 nan 0.000 0.522 248 K N 0.721 121.117 120.400 -0.007 0.000 2.350 248 K HA 0.552 4.858 4.320 -0.022 0.000 0.279 248 K C -0.019 176.531 176.600 -0.084 0.000 1.027 248 K CA -0.363 55.878 56.287 -0.077 0.000 0.969 248 K CB 0.157 32.579 32.500 -0.131 0.000 0.954 248 K HN 0.246 nan 8.250 nan 0.000 0.474 249 I N 4.971 125.475 120.570 -0.111 0.000 2.389 249 I HA 0.171 4.328 4.170 -0.022 0.000 0.288 249 I C -0.209 175.846 176.117 -0.104 0.000 0.999 249 I CA -0.863 60.407 61.300 -0.050 0.000 1.129 249 I CB 1.266 39.267 38.000 0.002 0.000 1.288 249 I HN 0.562 nan 8.210 nan 0.000 0.444 250 H N 6.358 125.484 119.070 0.095 0.000 2.517 250 H HA 0.394 4.937 4.556 -0.022 0.000 0.317 250 H C -0.699 174.674 175.328 0.074 0.000 1.080 250 H CA -0.284 55.836 56.048 0.120 0.000 1.301 250 H CB 1.571 31.467 29.762 0.223 0.000 1.425 250 H HN 0.508 nan 8.280 nan 0.000 0.471 251 Q N 2.946 122.819 119.800 0.123 0.000 2.333 251 Q HA 0.395 4.722 4.340 -0.022 0.000 0.267 251 Q C -0.734 175.217 176.000 -0.082 0.000 1.012 251 Q CA -0.963 54.827 55.803 -0.021 0.000 0.824 251 Q CB 2.288 30.982 28.738 -0.073 0.000 1.290 251 Q HN 0.431 nan 8.270 nan 0.000 0.449 252 I N 1.662 122.103 120.570 -0.215 0.000 2.406 252 I HA 0.166 4.322 4.170 -0.022 0.000 0.290 252 I C -0.543 175.353 176.117 -0.368 0.000 0.999 252 I CA -0.529 60.537 61.300 -0.391 0.000 1.124 252 I CB 1.665 39.322 38.000 -0.571 0.000 1.289 252 I HN 0.425 nan 8.210 nan 0.000 0.441 253 D N 6.303 126.487 120.400 -0.360 0.000 2.329 253 D HA 0.382 5.009 4.640 -0.022 0.000 0.232 253 D C 0.019 176.126 176.300 -0.323 0.000 1.088 253 D CA -0.080 53.757 54.000 -0.271 0.000 0.835 253 D CB 0.948 41.635 40.800 -0.189 0.000 1.078 253 D HN 0.470 nan 8.370 nan 0.000 0.495 254 L N 2.845 123.896 121.223 -0.287 0.000 2.857 254 L HA 0.094 4.421 4.340 -0.022 0.000 0.249 254 L C 1.966 178.755 176.870 -0.134 0.000 1.172 254 L CA -0.085 54.569 54.840 -0.310 0.000 0.980 254 L CB 0.117 41.915 42.059 -0.436 0.000 1.299 254 L HN 0.370 nan 8.230 nan 0.000 0.535 255 S N -0.851 114.791 115.700 -0.097 0.000 2.442 255 S HA -0.169 4.287 4.470 -0.022 0.000 0.236 255 S C 2.040 176.627 174.600 -0.021 0.000 1.007 255 S CA 1.211 59.386 58.200 -0.041 0.000 0.965 255 S CB -0.299 62.878 63.200 -0.039 0.000 0.773 255 S HN 0.532 nan 8.310 nan 0.000 0.504 256 S N 0.219 115.897 115.700 -0.036 0.000 2.528 256 S HA 0.457 4.913 4.470 -0.022 0.000 0.219 256 S C 1.653 176.262 174.600 0.016 0.000 0.985 256 S CA 0.647 58.840 58.200 -0.013 0.000 0.914 256 S CB -0.344 62.841 63.200 -0.025 0.000 0.776 256 S HN 1.392 nan 8.310 nan 0.000 0.526 257 G N 0.235 109.054 108.800 0.032 0.000 2.238 257 G HA2 -0.123 3.824 3.960 -0.022 0.000 0.217 257 G HA3 -0.123 3.824 3.960 -0.022 0.000 0.217 257 G C -0.443 174.565 174.900 0.181 0.000 0.996 257 G CA 0.095 45.259 45.100 0.107 0.000 0.632 257 G HN 0.545 nan 8.290 nan 0.000 0.503 258 D N 0.441 120.891 120.400 0.083 0.000 2.527 258 D HA 0.641 5.268 4.640 -0.022 0.000 0.233 258 D C 0.369 176.605 176.300 -0.107 0.000 1.063 258 D CA 0.384 54.447 54.000 0.104 0.000 0.880 258 D CB 1.720 42.557 40.800 0.062 0.000 1.457 258 D HN 0.588 nan 8.370 nan 0.000 0.475 259 A N 1.718 124.432 122.820 -0.176 0.000 2.492 259 A HA 0.226 4.533 4.320 -0.022 0.000 0.254 259 A C 0.225 177.497 177.584 -0.520 0.000 1.091 259 A CA 0.194 51.918 52.037 -0.522 0.000 0.768 259 A CB 0.130 18.761 19.000 -0.614 0.000 1.028 259 A HN 0.410 nan 8.150 nan 0.000 0.498 260 K N 3.570 123.626 120.400 -0.574 0.000 2.450 260 K HA 0.498 4.805 4.320 -0.022 0.000 0.257 260 K C -1.767 174.539 176.600 -0.491 0.000 0.953 260 K CA -0.446 55.613 56.287 -0.381 0.000 0.844 260 K CB 0.602 32.981 32.500 -0.201 0.000 1.103 260 K HN 0.463 nan 8.250 nan 0.000 0.429 261 F N 4.774 124.663 119.950 -0.102 0.000 2.421 261 F HA 0.228 4.741 4.527 -0.022 0.000 0.358 261 F C 0.157 175.928 175.800 -0.048 0.000 1.115 261 F CA -0.688 57.254 58.000 -0.097 0.000 1.160 261 F CB 0.477 39.438 39.000 -0.064 0.000 1.123 261 F HN 0.306 nan 8.300 nan 0.000 0.508 262 L N 5.139 126.410 121.223 0.080 0.000 2.456 262 L HA 0.438 4.765 4.340 -0.022 0.000 0.257 262 L C -1.921 174.999 176.870 0.083 0.000 1.162 262 L CA -2.201 52.668 54.840 0.049 0.000 0.808 262 L CB -0.373 41.682 42.059 -0.006 0.000 1.136 262 L HN 0.368 nan 8.230 nan 0.000 0.466 263 P HA 0.198 nan 4.420 nan 0.000 0.267 263 P C -0.951 176.358 177.300 0.015 0.000 1.205 263 P CA -0.257 62.864 63.100 0.036 0.000 0.765 263 P CB 0.519 32.227 31.700 0.014 0.000 0.828 264 A N 3.168 125.987 122.820 -0.003 0.000 2.407 264 A HA 0.482 4.789 4.320 -0.022 0.000 0.248 264 A C 0.176 177.712 177.584 -0.080 0.000 1.082 264 A CA -0.150 51.836 52.037 -0.086 0.000 0.785 264 A CB 0.000 18.873 19.000 -0.211 0.000 1.020 264 A HN 0.486 nan 8.150 nan 0.000 0.489 265 V N -0.414 119.448 119.914 -0.088 0.000 2.823 265 V HA 0.655 4.762 4.120 -0.022 0.000 0.312 265 V C -0.550 175.500 176.094 -0.074 0.000 1.072 265 V CA -1.053 61.207 62.300 -0.067 0.000 0.937 265 V CB 1.957 33.752 31.823 -0.047 0.000 1.013 265 V HN 0.782 nan 8.190 nan 0.000 0.430 266 E N 2.399 122.560 120.200 -0.064 0.000 2.229 266 E HA 0.507 4.844 4.350 -0.022 0.000 0.283 266 E C 0.845 177.413 176.600 -0.053 0.000 1.030 266 E CA 0.264 56.629 56.400 -0.058 0.000 0.836 266 E CB 1.887 31.553 29.700 -0.056 0.000 1.068 266 E HN 0.944 nan 8.360 nan 0.000 0.401 267 A N 4.470 127.266 122.820 -0.040 0.000 2.021 267 A HA 0.060 4.367 4.320 -0.022 0.000 0.216 267 A C 0.920 178.467 177.584 -0.061 0.000 1.163 267 A CA 0.506 52.519 52.037 -0.040 0.000 0.676 267 A CB 0.170 19.166 19.000 -0.007 0.000 0.818 267 A HN 0.509 nan 8.150 nan 0.000 0.453 268 L N 0.959 122.149 121.223 -0.054 0.000 2.322 268 L HA 0.336 4.663 4.340 -0.022 0.000 0.279 268 L C 0.843 177.649 176.870 -0.107 0.000 1.036 268 L CA -0.736 54.051 54.840 -0.088 0.000 0.807 268 L CB 1.785 43.824 42.059 -0.034 0.000 1.226 268 L HN 0.325 nan 8.230 nan 0.000 0.433 269 T N -2.254 112.204 114.554 -0.160 0.000 2.766 269 T HA 0.075 4.411 4.350 -0.022 0.000 0.295 269 T C 1.020 175.655 174.700 -0.108 0.000 1.024 269 T CA -0.664 61.352 62.100 -0.139 0.000 1.018 269 T CB 0.980 69.745 68.868 -0.172 0.000 1.002 269 T HN 0.529 nan 8.240 nan 0.000 0.532 270 E N 0.860 121.009 120.200 -0.084 0.000 2.085 270 E HA -0.135 4.201 4.350 -0.022 0.000 0.194 270 E C 2.433 178.999 176.600 -0.057 0.000 0.994 270 E CA 1.626 57.991 56.400 -0.059 0.000 0.801 270 E CB -0.965 28.705 29.700 -0.050 0.000 0.743 270 E HN 0.834 nan 8.360 nan 0.000 0.453 271 A N 1.334 124.105 122.820 -0.081 0.000 1.898 271 A HA -0.188 4.119 4.320 -0.022 0.000 0.216 271 A C 2.060 179.596 177.584 -0.080 0.000 1.181 271 A CA 1.448 53.440 52.037 -0.074 0.000 0.620 271 A CB -0.396 18.548 19.000 -0.094 0.000 0.819 271 A HN 0.216 nan 8.150 nan 0.000 0.442 272 E N -0.317 119.776 120.200 -0.179 0.000 2.051 272 E HA -0.173 4.164 4.350 -0.022 0.000 0.192 272 E C 2.304 178.940 176.600 0.060 0.000 0.991 272 E CA 1.064 57.312 56.400 -0.254 0.000 0.799 272 E CB -0.211 29.135 29.700 -0.590 0.000 0.748 272 E HN 0.484 nan 8.360 nan 0.000 0.449 273 R N 0.466 120.977 120.500 0.018 0.000 2.096 273 R HA -0.084 4.243 4.340 -0.022 0.000 0.235 273 R C 2.338 178.677 176.300 0.065 0.000 1.127 273 R CA 1.085 57.222 56.100 0.061 0.000 0.968 273 R CB -0.306 30.003 30.300 0.016 0.000 0.861 273 R HN 0.120 nan 8.270 nan 0.000 0.440 274 A N 1.223 124.067 122.820 0.041 0.000 1.969 274 A HA -0.126 4.181 4.320 -0.022 0.000 0.218 274 A C 1.212 178.836 177.584 0.067 0.000 1.169 274 A CA 1.304 53.364 52.037 0.037 0.000 0.635 274 A CB -0.053 18.956 19.000 0.016 0.000 0.810 274 A HN 0.118 nan 8.150 nan 0.000 0.445 275 D N -0.969 119.506 120.400 0.125 0.000 2.319 275 D HA 0.283 4.910 4.640 -0.022 0.000 0.230 275 D C 1.204 177.600 176.300 0.160 0.000 1.094 275 D CA 0.976 55.077 54.000 0.169 0.000 0.856 275 D CB 0.004 40.960 40.800 0.260 0.000 0.915 275 D HN 0.565 nan 8.370 nan 0.000 0.517 276 G N 0.554 109.430 108.800 0.127 0.000 2.132 276 G HA2 -0.256 3.690 3.960 -0.022 0.000 0.234 276 G HA3 -0.256 3.690 3.960 -0.022 0.000 0.234 276 G C -0.210 174.698 174.900 0.013 0.000 0.989 276 G CA -0.474 44.649 45.100 0.038 0.000 0.676 276 G HN 0.153 nan 8.290 nan 0.000 0.522 277 W N 0.385 121.652 121.300 -0.055 0.000 2.238 277 W HA 0.776 5.422 4.660 -0.022 0.000 0.321 277 W C 1.019 177.515 176.519 -0.039 0.000 1.293 277 W CA -0.197 57.111 57.345 -0.060 0.000 1.204 277 W CB 0.605 30.011 29.460 -0.091 0.000 1.167 277 W HN 0.200 nan 8.180 nan 0.000 0.553 278 R N 3.141 123.736 120.500 0.159 0.000 2.680 278 R HA 0.349 4.676 4.340 -0.022 0.000 0.269 278 R C -2.582 173.788 176.300 0.117 0.000 1.026 278 R CA -1.939 54.225 56.100 0.107 0.000 0.889 278 R CB 2.294 32.614 30.300 0.033 0.000 1.241 278 R HN 0.125 nan 8.270 nan 0.000 0.463 279 P HA 0.277 nan 4.420 nan 0.000 0.274 279 P C -0.681 176.678 177.300 0.098 0.000 1.237 279 P CA -0.218 62.958 63.100 0.127 0.000 0.793 279 P CB 1.221 33.000 31.700 0.132 0.000 0.977 280 G N -1.192 107.673 108.800 0.109 0.000 2.702 280 G HA2 0.606 4.553 3.960 -0.022 0.000 0.296 280 G HA3 0.606 4.553 3.960 -0.022 0.000 0.296 280 G C -0.766 174.200 174.900 0.110 0.000 1.463 280 G CA -0.036 45.121 45.100 0.094 0.000 0.890 280 G HN 0.815 nan 8.290 nan 0.000 0.534 281 G N -0.294 108.577 108.800 0.119 0.000 2.260 281 G HA2 0.108 4.055 3.960 -0.022 0.000 0.250 281 G HA3 0.108 4.055 3.960 -0.022 0.000 0.250 281 G C 0.179 175.207 174.900 0.213 0.000 1.340 281 G CA 0.298 45.489 45.100 0.152 0.000 1.056 281 G HN 0.987 nan 8.290 nan 0.000 0.471 282 W N 0.181 121.427 121.300 -0.091 0.000 3.695 282 W HA 0.325 4.971 4.660 -0.023 0.000 0.238 282 W C 0.607 176.861 176.519 -0.441 0.000 1.486 282 W CA 0.471 57.642 57.345 -0.291 0.000 2.366 282 W CB 0.217 29.546 29.460 -0.218 0.000 1.392 282 W HN 0.458 nan 8.180 nan 0.000 0.556 283 Q N 2.452 122.186 119.800 -0.110 0.000 2.664 283 Q HA -0.008 4.319 4.340 -0.022 0.000 0.223 283 Q C 0.861 176.907 176.000 0.076 0.000 1.298 283 Q CA 0.198 55.976 55.803 -0.041 0.000 0.965 283 Q CB 0.779 29.596 28.738 0.131 0.000 1.510 283 Q HN 0.392 nan 8.270 nan 0.000 0.567 284 Q N 0.160 120.001 119.800 0.068 0.000 2.311 284 Q HA 0.028 4.355 4.340 -0.022 0.000 0.203 284 Q C 0.434 176.525 176.000 0.152 0.000 0.954 284 Q CA 0.486 56.361 55.803 0.121 0.000 0.885 284 Q CB 0.689 29.500 28.738 0.122 0.000 0.963 284 Q HN 0.318 nan 8.270 nan 0.000 0.471 285 V N -0.477 119.531 119.914 0.157 0.000 2.823 285 V HA 0.818 4.925 4.120 -0.022 0.000 0.312 285 V C -1.723 174.499 176.094 0.213 0.000 1.072 285 V CA -0.707 61.703 62.300 0.183 0.000 0.937 285 V CB 1.907 33.822 31.823 0.152 0.000 1.013 285 V HN 0.074 nan 8.190 nan 0.000 0.430 286 A N 4.671 127.656 122.820 0.274 0.000 2.498 286 A HA 0.851 5.158 4.320 -0.022 0.000 0.298 286 A C -2.107 175.734 177.584 0.430 0.000 1.075 286 A CA -0.516 51.694 52.037 0.289 0.000 0.714 286 A CB 1.803 20.911 19.000 0.180 0.000 1.299 286 A HN 1.323 nan 8.150 nan 0.000 0.407 287 Y N 0.754 121.185 120.300 0.218 0.000 2.373 287 Y HA 0.575 5.111 4.550 -0.022 0.000 0.336 287 Y C -0.805 175.222 175.900 0.210 0.000 0.979 287 Y CA -0.642 57.593 58.100 0.227 0.000 1.080 287 Y CB 1.537 40.065 38.460 0.114 0.000 1.190 287 Y HN 0.879 nan 8.280 nan 0.000 0.446 288 H N 5.825 124.677 119.070 -0.364 0.000 2.556 288 H HA 0.363 4.905 4.556 -0.022 0.000 0.310 288 H C 1.193 176.068 175.328 -0.754 0.000 1.057 288 H CA -0.117 55.720 56.048 -0.351 0.000 1.264 288 H CB 0.947 30.691 29.762 -0.030 0.000 1.404 288 H HN 0.867 nan 8.280 nan 0.000 0.462 289 R N 3.727 123.729 120.500 -0.830 0.000 2.070 289 R HA -0.133 4.194 4.340 -0.022 0.000 0.233 289 R C 1.840 177.993 176.300 -0.245 0.000 1.137 289 R CA 1.616 57.404 56.100 -0.521 0.000 0.945 289 R CB -0.369 29.774 30.300 -0.261 0.000 0.845 289 R HN 0.699 nan 8.270 nan 0.000 0.430 290 A N 0.964 123.654 122.820 -0.217 0.000 1.908 290 A HA -0.118 4.188 4.320 -0.022 0.000 0.218 290 A C 2.130 179.796 177.584 0.136 0.000 1.181 290 A CA 1.369 53.422 52.037 0.026 0.000 0.627 290 A CB -0.437 18.627 19.000 0.106 0.000 0.818 290 A HN 0.397 nan 8.150 nan 0.000 0.445 291 L N -1.442 119.976 121.223 0.326 0.000 2.558 291 L HA 0.056 4.383 4.340 -0.022 0.000 0.225 291 L C 0.497 177.411 176.870 0.072 0.000 1.128 291 L CA 0.469 55.393 54.840 0.141 0.000 0.868 291 L CB -0.289 41.794 42.059 0.039 0.000 1.006 291 L HN 0.435 nan 8.230 nan 0.000 0.454 292 D N 1.545 121.961 120.400 0.026 0.000 2.697 292 D HA -0.205 4.422 4.640 -0.022 0.000 0.238 292 D C 0.080 176.445 176.300 0.109 0.000 1.152 292 D CA 0.679 54.716 54.000 0.062 0.000 0.666 292 D CB -0.270 40.601 40.800 0.119 0.000 1.037 292 D HN 0.298 nan 8.370 nan 0.000 0.423 293 R N 0.158 120.687 120.500 0.048 0.000 2.803 293 R HA 0.761 5.088 4.340 -0.022 0.000 0.276 293 R C -0.085 176.299 176.300 0.140 0.000 0.978 293 R CA -1.018 55.100 56.100 0.030 0.000 0.939 293 R CB 1.536 31.770 30.300 -0.110 0.000 1.179 293 R HN 0.124 nan 8.270 nan 0.000 0.472 294 I N 2.266 122.843 120.570 0.013 0.000 2.474 294 I HA 0.349 4.506 4.170 -0.022 0.000 0.294 294 I C -1.114 174.931 176.117 -0.120 0.000 1.005 294 I CA -0.855 60.526 61.300 0.135 0.000 1.113 294 I CB 1.303 39.380 38.000 0.128 0.000 1.289 294 I HN 0.406 nan 8.210 nan 0.000 0.436 295 Y N 6.173 126.544 120.300 0.119 0.000 2.364 295 Y HA 0.654 5.191 4.550 -0.022 0.000 0.340 295 Y C -0.553 175.406 175.900 0.100 0.000 0.975 295 Y CA -0.964 57.190 58.100 0.091 0.000 1.089 295 Y CB 1.700 40.228 38.460 0.114 0.000 1.192 295 Y HN 0.330 nan 8.280 nan 0.000 0.454 296 L N 3.791 125.128 121.223 0.189 0.000 2.410 296 L HA 0.568 4.895 4.340 -0.022 0.000 0.270 296 L C -1.445 175.530 176.870 0.175 0.000 0.983 296 L CA -0.655 54.285 54.840 0.167 0.000 0.822 296 L CB 1.706 43.835 42.059 0.117 0.000 1.285 296 L HN 0.645 nan 8.230 nan 0.000 0.409 297 L N 5.810 127.142 121.223 0.181 0.000 2.361 297 L HA 0.562 4.888 4.340 -0.022 0.000 0.278 297 L C -0.382 176.609 176.870 0.202 0.000 1.113 297 L CA -0.307 54.647 54.840 0.191 0.000 0.849 297 L CB 0.924 43.083 42.059 0.166 0.000 1.155 297 L HN 0.609 nan 8.230 nan 0.000 0.452 298 V N 0.294 120.369 119.914 0.269 0.000 3.181 298 V HA 0.787 4.894 4.120 -0.022 0.000 0.308 298 V C -1.083 175.230 176.094 0.364 0.000 1.214 298 V CA -0.679 61.803 62.300 0.303 0.000 1.053 298 V CB 2.454 34.487 31.823 0.350 0.000 1.069 298 V HN 0.697 nan 8.190 nan 0.000 0.441 299 D N -0.568 119.936 120.400 0.174 0.000 2.769 299 D HA 0.236 4.863 4.640 -0.022 0.000 0.309 299 D C -1.551 174.353 176.300 -0.660 0.000 1.315 299 D CA -0.465 53.375 54.000 -0.266 0.000 0.780 299 D CB 2.096 42.880 40.800 -0.027 0.000 1.312 299 D HN 0.793 nan 8.370 nan 0.000 0.437 300 Q N 0.901 120.115 119.800 -0.976 0.000 2.279 300 Q HA 0.558 4.885 4.340 -0.022 0.000 0.256 300 Q C -0.272 175.523 176.000 -0.341 0.000 0.937 300 Q CA -0.167 55.168 55.803 -0.780 0.000 0.933 300 Q CB 1.722 29.982 28.738 -0.797 0.000 1.189 300 Q HN 0.335 nan 8.270 nan 0.000 0.417 301 R N -0.010 120.365 120.500 -0.209 0.000 2.712 301 R HA 0.352 4.679 4.340 -0.022 0.000 0.272 301 R C -1.618 174.643 176.300 -0.065 0.000 1.032 301 R CA -1.012 55.025 56.100 -0.106 0.000 0.874 301 R CB 0.670 30.929 30.300 -0.067 0.000 1.256 301 R HN 0.450 nan 8.270 nan 0.000 0.468 302 D N 0.224 120.607 120.400 -0.028 0.000 2.357 302 D HA -0.018 4.609 4.640 -0.022 0.000 0.242 302 D C 0.880 177.159 176.300 -0.036 0.000 1.153 302 D CA -0.091 53.904 54.000 -0.007 0.000 0.918 302 D CB 1.174 42.002 40.800 0.048 0.000 1.181 302 D HN 0.650 nan 8.370 nan 0.000 0.435 303 E N 1.075 121.206 120.200 -0.114 0.000 2.267 303 E HA -0.190 4.147 4.350 -0.022 0.000 0.197 303 E C 0.550 176.910 176.600 -0.402 0.000 0.998 303 E CA 0.939 57.150 56.400 -0.315 0.000 0.830 303 E CB -0.235 29.165 29.700 -0.499 0.000 0.751 303 E HN 0.615 nan 8.360 nan 0.000 0.491 304 W N 0.595 121.963 121.300 0.114 0.000 3.015 304 W HA 0.301 4.948 4.660 -0.022 0.000 0.429 304 W C 0.358 176.957 176.519 0.132 0.000 0.976 304 W CA -0.976 56.478 57.345 0.183 0.000 2.086 304 W CB 0.858 30.399 29.460 0.135 0.000 1.125 304 W HN -0.183 nan 8.180 nan 0.000 0.721 305 R N 0.778 121.407 120.500 0.214 0.000 2.865 305 R HA 0.082 4.409 4.340 -0.022 0.000 0.370 305 R C 1.299 177.603 176.300 0.007 0.000 1.168 305 R CA -0.070 56.072 56.100 0.070 0.000 1.058 305 R CB -1.051 29.278 30.300 0.049 0.000 1.419 305 R HN 0.479 nan 8.270 nan 0.000 0.580 306 H N -0.781 118.260 119.070 -0.048 0.000 2.559 306 H HA 0.119 4.662 4.556 -0.022 0.000 0.273 306 H C 0.242 175.560 175.328 -0.016 0.000 1.000 306 H CA 0.456 56.427 56.048 -0.128 0.000 1.195 306 H CB 0.352 29.854 29.762 -0.434 0.000 1.368 306 H HN 0.068 nan 8.280 nan 0.000 0.592 307 K N 1.389 121.671 120.400 -0.197 0.000 2.358 307 K HA 0.080 4.387 4.320 -0.022 0.000 0.200 307 K C 0.427 177.053 176.600 0.043 0.000 1.030 307 K CA 0.251 56.532 56.287 -0.009 0.000 1.097 307 K CB 0.926 33.431 32.500 0.010 0.000 0.862 307 K HN 0.326 nan 8.250 nan 0.000 0.534 308 T N -0.971 113.592 114.554 0.014 0.000 2.828 308 T HA 0.493 4.829 4.350 -0.022 0.000 0.290 308 T C 0.575 175.306 174.700 0.051 0.000 1.019 308 T CA -0.925 61.191 62.100 0.028 0.000 1.031 308 T CB 1.507 70.384 68.868 0.014 0.000 1.001 308 T HN 0.094 nan 8.240 nan 0.000 0.531 309 A N 1.717 124.567 122.820 0.048 0.000 2.406 309 A HA 0.551 4.858 4.320 -0.022 0.000 0.243 309 A C 0.526 178.148 177.584 0.064 0.000 1.082 309 A CA -0.551 51.523 52.037 0.062 0.000 0.786 309 A CB -0.162 18.870 19.000 0.053 0.000 1.029 309 A HN 0.863 nan 8.150 nan 0.000 0.495 310 S N -0.893 114.856 115.700 0.083 0.000 2.568 310 S HA 0.541 4.998 4.470 -0.022 0.000 0.293 310 S C 0.453 175.106 174.600 0.087 0.000 1.089 310 S CA -0.699 57.567 58.200 0.109 0.000 0.945 310 S CB 1.796 65.089 63.200 0.154 0.000 1.077 310 S HN 0.632 nan 8.310 nan 0.000 0.485 311 R N 0.026 120.585 120.500 0.099 0.000 2.397 311 R HA 0.330 4.657 4.340 -0.022 0.000 0.241 311 R C -0.995 175.058 176.300 -0.412 0.000 0.914 311 R CA 0.310 56.312 56.100 -0.164 0.000 1.071 311 R CB 0.286 30.405 30.300 -0.302 0.000 1.116 311 R HN 0.401 nan 8.270 nan 0.000 0.524 312 F N -0.766 119.270 119.950 0.143 0.000 2.588 312 F HA 0.504 5.018 4.527 -0.022 0.000 0.314 312 F C -0.261 175.643 175.800 0.173 0.000 1.069 312 F CA -1.348 56.769 58.000 0.196 0.000 0.931 312 F CB 1.755 40.956 39.000 0.335 0.000 1.260 312 F HN -0.440 nan 8.300 nan 0.000 0.465 313 V N 2.589 122.703 119.914 0.334 0.000 2.577 313 V HA 0.619 4.726 4.120 -0.022 0.000 0.303 313 V C -0.928 175.200 176.094 0.057 0.000 1.042 313 V CA -0.918 61.518 62.300 0.226 0.000 0.872 313 V CB 2.032 34.025 31.823 0.283 0.000 0.998 313 V HN 0.651 nan 8.190 nan 0.000 0.423 314 V N 3.458 123.374 119.914 0.004 0.000 2.547 314 V HA 0.857 4.964 4.120 -0.022 0.000 0.299 314 V C -0.469 175.497 176.094 -0.212 0.000 1.040 314 V CA -0.666 61.542 62.300 -0.153 0.000 0.913 314 V CB 1.699 33.452 31.823 -0.118 0.000 0.992 314 V HN 0.486 nan 8.190 nan 0.000 0.449 315 V N 5.853 125.551 119.914 -0.361 0.000 2.495 315 V HA 0.697 4.804 4.120 -0.022 0.000 0.298 315 V C -0.139 175.764 176.094 -0.319 0.000 1.031 315 V CA -0.427 61.607 62.300 -0.444 0.000 0.871 315 V CB 1.243 32.721 31.823 -0.575 0.000 0.988 315 V HN 1.040 nan 8.190 nan 0.000 0.432 316 L N 0.424 121.484 121.223 -0.272 0.000 2.376 316 L HA 0.763 5.090 4.340 -0.022 0.000 0.258 316 L C -0.528 176.266 176.870 -0.126 0.000 1.013 316 L CA -0.764 53.975 54.840 -0.168 0.000 0.822 316 L CB 2.070 44.060 42.059 -0.115 0.000 1.388 316 L HN 0.463 nan 8.230 nan 0.000 0.413 317 D N 1.270 121.620 120.400 -0.083 0.000 2.358 317 D HA 0.240 4.867 4.640 -0.022 0.000 0.258 317 D C 0.911 177.208 176.300 -0.006 0.000 1.223 317 D CA 0.485 54.461 54.000 -0.040 0.000 0.886 317 D CB 2.194 42.973 40.800 -0.035 0.000 1.120 317 D HN 0.796 nan 8.370 nan 0.000 0.482 318 A N 5.015 127.863 122.820 0.046 0.000 2.015 318 A HA -0.159 4.148 4.320 -0.022 0.000 0.219 318 A C 2.040 179.645 177.584 0.036 0.000 1.163 318 A CA 1.133 53.212 52.037 0.071 0.000 0.646 318 A CB -0.157 18.960 19.000 0.196 0.000 0.806 318 A HN 0.664 nan 8.150 nan 0.000 0.448 319 K N -0.630 119.790 120.400 0.033 0.000 2.076 319 K HA -0.102 4.205 4.320 -0.022 0.000 0.204 319 K C 1.976 178.577 176.600 0.001 0.000 1.051 319 K CA 1.792 58.089 56.287 0.017 0.000 0.949 319 K CB -0.081 32.431 32.500 0.020 0.000 0.726 319 K HN 0.602 nan 8.250 nan 0.000 0.443 320 T N -4.484 110.067 114.554 -0.006 0.000 2.990 320 T HA 0.226 4.563 4.350 -0.022 0.000 0.249 320 T C 1.241 175.927 174.700 -0.025 0.000 1.039 320 T CA 0.565 62.655 62.100 -0.015 0.000 1.036 320 T CB 0.739 69.596 68.868 -0.018 0.000 0.994 320 T HN 0.339 nan 8.240 nan 0.000 0.489 321 G N 1.588 110.371 108.800 -0.028 0.000 2.157 321 G HA2 -0.253 3.693 3.960 -0.022 0.000 0.248 321 G HA3 -0.253 3.693 3.960 -0.022 0.000 0.248 321 G C -0.183 174.685 174.900 -0.053 0.000 0.979 321 G CA 0.190 45.266 45.100 -0.040 0.000 0.650 321 G HN 0.894 nan 8.290 nan 0.000 0.529 322 E N 0.416 120.585 120.200 -0.052 0.000 2.376 322 E HA 0.357 4.694 4.350 -0.022 0.000 0.266 322 E C 0.817 177.366 176.600 -0.085 0.000 1.009 322 E CA -0.699 55.664 56.400 -0.062 0.000 0.902 322 E CB 0.333 30.001 29.700 -0.053 0.000 0.972 322 E HN 0.300 nan 8.360 nan 0.000 0.439 323 R N 4.587 125.029 120.500 -0.096 0.000 2.370 323 R HA 0.049 4.376 4.340 -0.022 0.000 0.309 323 R C 0.147 176.371 176.300 -0.127 0.000 1.059 323 R CA 0.457 56.482 56.100 -0.125 0.000 0.981 323 R CB 0.120 30.340 30.300 -0.132 0.000 0.972 323 R HN 0.731 nan 8.270 nan 0.000 0.437 324 L N 2.434 123.564 121.223 -0.156 0.000 2.357 324 L HA 0.444 4.771 4.340 -0.022 0.000 0.211 324 L C 0.481 177.251 176.870 -0.168 0.000 1.075 324 L CA 0.551 55.305 54.840 -0.144 0.000 0.830 324 L CB 0.027 41.996 42.059 -0.150 0.000 0.996 324 L HN 0.795 nan 8.230 nan 0.000 0.467 325 A N -0.112 122.553 122.820 -0.260 0.000 2.567 325 A HA 0.517 4.824 4.320 -0.022 0.000 0.291 325 A C -1.507 175.801 177.584 -0.460 0.000 1.048 325 A CA -0.587 51.250 52.037 -0.334 0.000 0.661 325 A CB 1.392 20.147 19.000 -0.408 0.000 1.288 325 A HN -0.072 nan 8.150 nan 0.000 0.424 326 K N 1.323 121.491 120.400 -0.386 0.000 2.578 326 K HA 0.611 4.918 4.320 -0.022 0.000 0.250 326 K C -1.915 174.648 176.600 -0.063 0.000 0.955 326 K CA -0.391 55.738 56.287 -0.264 0.000 0.825 326 K CB 0.691 33.105 32.500 -0.142 0.000 1.151 326 K HN 0.459 nan 8.250 nan 0.000 0.432 327 F N 1.861 121.888 119.950 0.129 0.000 2.399 327 F HA 0.344 4.857 4.527 -0.022 0.000 0.334 327 F C 0.621 176.494 175.800 0.121 0.000 1.097 327 F CA -0.868 57.198 58.000 0.110 0.000 1.076 327 F CB 1.271 40.309 39.000 0.063 0.000 1.162 327 F HN 0.367 nan 8.300 nan 0.000 0.495 328 E N 3.207 123.552 120.200 0.241 0.000 2.089 328 E HA 0.152 4.489 4.350 -0.022 0.000 0.284 328 E C 0.513 177.044 176.600 -0.116 0.000 1.023 328 E CA -0.319 56.023 56.400 -0.096 0.000 0.819 328 E CB 0.949 30.623 29.700 -0.042 0.000 1.076 328 E HN 0.522 nan 8.360 nan 0.000 0.396 329 M N 1.069 120.537 119.600 -0.219 0.000 2.319 329 M HA 0.016 4.483 4.480 -0.022 0.000 0.265 329 M C 1.544 177.744 176.300 -0.166 0.000 1.068 329 M CA 1.063 56.282 55.300 -0.136 0.000 1.118 329 M CB -0.855 31.654 32.600 -0.152 0.000 1.395 329 M HN 0.850 nan 8.290 nan 0.000 0.435 330 G N 0.206 108.810 108.800 -0.326 0.000 2.179 330 G HA2 -0.252 3.695 3.960 -0.022 0.000 0.260 330 G HA3 -0.252 3.695 3.960 -0.022 0.000 0.260 330 G C 0.020 174.439 174.900 -0.803 0.000 0.977 330 G CA 0.743 45.549 45.100 -0.490 0.000 0.641 330 G HN 0.563 nan 8.290 nan 0.000 0.533 331 H N -1.092 117.813 119.070 -0.274 0.000 2.990 331 H HA 0.551 5.094 4.556 -0.022 0.000 0.343 331 H C -0.931 174.299 175.328 -0.162 0.000 1.270 331 H CA -0.987 54.896 56.048 -0.276 0.000 1.118 331 H CB 0.918 30.329 29.762 -0.585 0.000 1.861 331 H HN 0.033 nan 8.280 nan 0.000 0.544 332 E N 1.945 122.183 120.200 0.064 0.000 2.070 332 E HA 0.137 4.474 4.350 -0.022 0.000 0.282 332 E C -0.327 176.321 176.600 0.081 0.000 1.104 332 E CA -0.116 56.314 56.400 0.050 0.000 0.876 332 E CB 0.506 30.237 29.700 0.053 0.000 1.055 332 E HN 0.256 nan 8.360 nan 0.000 0.401 333 I N 2.878 123.491 120.570 0.071 0.000 2.359 333 I HA 0.136 4.292 4.170 -0.022 0.000 0.294 333 I C 1.130 177.307 176.117 0.100 0.000 0.987 333 I CA -0.307 61.052 61.300 0.098 0.000 1.225 333 I CB 1.270 39.323 38.000 0.088 0.000 1.366 333 I HN 0.356 nan 8.210 nan 0.000 0.466 334 D N 2.983 123.445 120.400 0.104 0.000 2.323 334 D HA 0.075 4.702 4.640 -0.022 0.000 0.218 334 D C 0.089 176.480 176.300 0.152 0.000 0.973 334 D CA 0.843 54.911 54.000 0.113 0.000 0.890 334 D CB 0.960 41.800 40.800 0.067 0.000 1.011 334 D HN 0.410 nan 8.370 nan 0.000 0.499 335 S N 0.016 115.803 115.700 0.144 0.000 2.549 335 S HA 0.619 5.076 4.470 -0.022 0.000 0.280 335 S C -0.301 174.390 174.600 0.153 0.000 1.109 335 S CA -0.788 57.510 58.200 0.163 0.000 0.905 335 S CB 2.548 65.863 63.200 0.192 0.000 1.081 335 S HN 0.175 nan 8.310 nan 0.000 0.477 336 I N -0.087 120.578 120.570 0.158 0.000 2.969 336 I HA 0.807 4.964 4.170 -0.022 0.000 0.307 336 I C -0.929 175.287 176.117 0.165 0.000 1.149 336 I CA -0.633 60.761 61.300 0.157 0.000 1.008 336 I CB 2.360 40.444 38.000 0.141 0.000 1.232 336 I HN 0.516 nan 8.210 nan 0.000 0.435 337 N N 1.241 120.042 118.700 0.169 0.000 3.116 337 N HA 0.711 5.437 4.740 -0.022 0.000 0.244 337 N C -1.806 173.780 175.510 0.126 0.000 1.485 337 N CA -0.224 52.931 53.050 0.174 0.000 0.884 337 N CB 2.661 41.284 38.487 0.226 0.000 1.415 337 N HN 0.814 nan 8.380 nan 0.000 0.524 338 V N -1.314 118.655 119.914 0.091 0.000 3.049 338 V HA 0.776 4.883 4.120 -0.022 0.000 0.309 338 V C 0.219 176.381 176.094 0.113 0.000 1.148 338 V CA -0.833 61.444 62.300 -0.038 0.000 0.990 338 V CB 1.100 32.783 31.823 -0.233 0.000 1.039 338 V HN 0.763 nan 8.190 nan 0.000 0.430 339 S N 1.853 117.591 115.700 0.064 0.000 2.603 339 S HA 0.360 4.817 4.470 -0.022 0.000 0.268 339 S C 0.231 174.907 174.600 0.126 0.000 1.317 339 S CA -0.494 57.796 58.200 0.150 0.000 1.012 339 S CB 1.087 64.354 63.200 0.112 0.000 0.926 339 S HN 0.824 nan 8.310 nan 0.000 0.539 340 Q N 1.066 120.904 119.800 0.063 0.000 2.204 340 Q HA 0.168 4.495 4.340 -0.022 0.000 0.209 340 Q C -0.392 175.619 176.000 0.018 0.000 0.861 340 Q CA -0.099 55.653 55.803 -0.085 0.000 0.971 340 Q CB -0.208 28.442 28.738 -0.146 0.000 1.095 340 Q HN 0.858 nan 8.270 nan 0.000 0.486 341 D N -0.908 119.575 120.400 0.139 0.000 2.451 341 D HA 0.055 4.682 4.640 -0.022 0.000 0.259 341 D C 0.926 177.329 176.300 0.171 0.000 1.201 341 D CA -0.583 53.487 54.000 0.116 0.000 1.028 341 D CB 1.007 41.849 40.800 0.070 0.000 1.095 341 D HN -0.179 nan 8.370 nan 0.000 0.539 342 E N -0.272 119.986 120.200 0.097 0.000 2.055 342 E HA -0.229 4.107 4.350 -0.022 0.000 0.209 342 E C 0.121 176.733 176.600 0.020 0.000 1.036 342 E CA 1.506 57.947 56.400 0.068 0.000 0.849 342 E CB 0.012 29.733 29.700 0.036 0.000 0.767 342 E HN 0.349 nan 8.360 nan 0.000 0.461 343 K N 1.429 121.831 120.400 0.003 0.000 2.356 343 K HA 0.218 4.524 4.320 -0.022 0.000 0.243 343 K C -2.449 174.125 176.600 -0.042 0.000 1.072 343 K CA -1.564 54.704 56.287 -0.032 0.000 1.014 343 K CB 1.461 33.948 32.500 -0.022 0.000 1.523 343 K HN 0.121 nan 8.250 nan 0.000 0.455 344 P HA -0.027 nan 4.420 nan 0.000 0.268 344 P C -0.701 176.514 177.300 -0.141 0.000 1.208 344 P CA -0.415 62.635 63.100 -0.085 0.000 0.777 344 P CB 0.785 32.389 31.700 -0.159 0.000 0.875 345 L N 2.680 123.770 121.223 -0.221 0.000 2.322 345 L HA 0.386 4.713 4.340 -0.022 0.000 0.279 345 L C 0.013 176.569 176.870 -0.523 0.000 1.036 345 L CA -0.677 53.944 54.840 -0.365 0.000 0.807 345 L CB 0.970 42.736 42.059 -0.488 0.000 1.226 345 L HN 0.290 nan 8.230 nan 0.000 0.433 346 L N 4.204 125.187 121.223 -0.400 0.000 2.280 346 L HA 0.459 4.786 4.340 -0.022 0.000 0.287 346 L C -1.286 175.427 176.870 -0.262 0.000 1.023 346 L CA -0.064 54.583 54.840 -0.321 0.000 0.819 346 L CB 0.516 42.490 42.059 -0.143 0.000 1.212 346 L HN 0.329 nan 8.230 nan 0.000 0.420 347 Y N 4.294 124.599 120.300 0.010 0.000 2.327 347 Y HA 0.653 5.191 4.550 -0.021 0.000 0.336 347 Y C 0.501 176.436 175.900 0.059 0.000 1.035 347 Y CA -0.522 57.608 58.100 0.049 0.000 1.165 347 Y CB 1.404 39.884 38.460 0.033 0.000 1.181 347 Y HN 0.734 nan 8.280 nan 0.000 0.494 348 A N 4.788 127.765 122.820 0.261 0.000 2.323 348 A HA 0.592 4.898 4.320 -0.022 0.000 0.305 348 A C -1.556 176.174 177.584 0.242 0.000 1.275 348 A CA -0.639 51.520 52.037 0.203 0.000 0.804 348 A CB 0.385 19.458 19.000 0.121 0.000 1.152 348 A HN 0.671 nan 8.150 nan 0.000 0.487 349 L N 2.810 124.132 121.223 0.164 0.000 2.275 349 L HA 0.647 4.974 4.340 -0.022 0.000 0.288 349 L C 0.299 177.234 176.870 0.107 0.000 1.046 349 L CA 0.231 55.128 54.840 0.096 0.000 0.805 349 L CB 1.701 43.787 42.059 0.045 0.000 1.193 349 L HN 0.508 nan 8.230 nan 0.000 0.426 350 S N 2.574 118.333 115.700 0.099 0.000 2.448 350 S HA 0.302 4.759 4.470 -0.022 0.000 0.320 350 S C 0.982 175.587 174.600 0.009 0.000 1.071 350 S CA -0.341 57.922 58.200 0.105 0.000 1.113 350 S CB 0.801 64.140 63.200 0.232 0.000 0.972 350 S HN 0.852 nan 8.310 nan 0.000 0.465 351 T N 4.452 118.998 114.554 -0.013 0.000 2.746 351 T HA -0.023 4.314 4.350 -0.022 0.000 0.267 351 T C 1.995 176.683 174.700 -0.020 0.000 1.039 351 T CA 1.574 63.636 62.100 -0.063 0.000 1.142 351 T CB -0.587 68.221 68.868 -0.101 0.000 0.866 351 T HN 0.763 nan 8.240 nan 0.000 0.444 352 G N 1.379 110.188 108.800 0.015 0.000 2.408 352 G HA2 -0.156 3.791 3.960 -0.022 0.000 0.217 352 G HA3 -0.156 3.791 3.960 -0.022 0.000 0.217 352 G C 1.156 176.070 174.900 0.023 0.000 1.150 352 G CA 0.670 45.788 45.100 0.030 0.000 0.776 352 G HN 0.399 nan 8.290 nan 0.000 0.542 353 D N 0.297 120.713 120.400 0.026 0.000 2.348 353 D HA 0.078 4.705 4.640 -0.022 0.000 0.211 353 D C 0.773 177.031 176.300 -0.069 0.000 0.998 353 D CA 0.134 54.139 54.000 0.008 0.000 0.873 353 D CB 0.099 40.942 40.800 0.072 0.000 0.925 353 D HN 0.214 nan 8.370 nan 0.000 0.524 354 K N -0.138 120.209 120.400 -0.089 0.000 3.077 354 K HA -0.134 4.172 4.320 -0.022 0.000 0.264 354 K C -0.644 175.809 176.600 -0.245 0.000 1.008 354 K CA 0.639 56.829 56.287 -0.162 0.000 0.740 354 K CB -1.859 30.547 32.500 -0.156 0.000 1.273 354 K HN 0.064 nan 8.250 nan 0.000 0.477 355 T N 0.320 114.716 114.554 -0.264 0.000 2.893 355 T HA 0.535 4.872 4.350 -0.022 0.000 0.293 355 T C -1.161 173.236 174.700 -0.505 0.000 1.027 355 T CA -0.857 60.974 62.100 -0.448 0.000 0.988 355 T CB 1.694 70.189 68.868 -0.622 0.000 1.043 355 T HN 0.173 nan 8.240 nan 0.000 0.461 356 L N 3.747 124.675 121.223 -0.492 0.000 2.265 356 L HA 0.549 4.876 4.340 -0.022 0.000 0.289 356 L C -1.544 175.097 176.870 -0.383 0.000 1.033 356 L CA -0.483 54.170 54.840 -0.312 0.000 0.814 356 L CB -0.003 41.939 42.059 -0.196 0.000 1.203 356 L HN 0.595 nan 8.230 nan 0.000 0.423 357 Y N 5.482 125.800 120.300 0.030 0.000 2.320 357 Y HA 0.516 5.053 4.550 -0.022 0.000 0.334 357 Y C 0.111 176.142 175.900 0.217 0.000 1.055 357 Y CA -0.390 57.758 58.100 0.081 0.000 1.143 357 Y CB 1.155 39.718 38.460 0.172 0.000 1.193 357 Y HN 0.408 nan 8.280 nan 0.000 0.477 358 I N 4.582 125.296 120.570 0.240 0.000 2.354 358 I HA 0.283 4.440 4.170 -0.022 0.000 0.286 358 I C -0.244 175.912 176.117 0.065 0.000 1.007 358 I CA -0.365 61.046 61.300 0.186 0.000 1.167 358 I CB 0.556 38.624 38.000 0.114 0.000 1.320 358 I HN 0.651 nan 8.210 nan 0.000 0.458 359 H N 3.093 122.120 119.070 -0.071 0.000 2.651 359 H HA 0.260 4.803 4.556 -0.022 0.000 0.353 359 H C -1.090 174.131 175.328 -0.179 0.000 1.178 359 H CA -0.914 55.063 56.048 -0.119 0.000 1.224 359 H CB 2.472 32.151 29.762 -0.139 0.000 1.702 359 H HN 0.471 nan 8.280 nan 0.000 0.550 360 D N 0.156 120.519 120.400 -0.061 0.000 2.317 360 D HA 0.188 4.814 4.640 -0.022 0.000 0.252 360 D C 0.765 176.988 176.300 -0.127 0.000 1.174 360 D CA -0.221 53.717 54.000 -0.104 0.000 0.866 360 D CB 1.094 41.831 40.800 -0.105 0.000 1.127 360 D HN 0.591 nan 8.370 nan 0.000 0.467 361 A N 3.655 126.428 122.820 -0.078 0.000 2.125 361 A HA -0.120 4.187 4.320 -0.022 0.000 0.219 361 A C 1.822 179.528 177.584 0.204 0.000 1.156 361 A CA 1.152 53.219 52.037 0.049 0.000 0.671 361 A CB -0.285 18.704 19.000 -0.019 0.000 0.794 361 A HN 0.665 nan 8.150 nan 0.000 0.459 362 E N -0.387 119.858 120.200 0.076 0.000 2.099 362 E HA -0.050 4.287 4.350 -0.022 0.000 0.191 362 E C 2.348 179.042 176.600 0.157 0.000 0.962 362 E CA 1.293 57.776 56.400 0.138 0.000 0.826 362 E CB 0.033 29.762 29.700 0.049 0.000 0.788 362 E HN 0.660 nan 8.360 nan 0.000 0.461 363 S N -1.707 113.969 115.700 -0.039 0.000 2.503 363 S HA 0.214 4.671 4.470 -0.022 0.000 0.217 363 S C 1.722 176.051 174.600 -0.452 0.000 0.999 363 S CA 0.514 58.664 58.200 -0.082 0.000 0.914 363 S CB 0.645 63.805 63.200 -0.066 0.000 0.782 363 S HN 0.370 nan 8.310 nan 0.000 0.520 364 G N 1.392 109.629 108.800 -0.939 0.000 2.179 364 G HA2 -0.323 3.623 3.960 -0.022 0.000 0.260 364 G HA3 -0.323 3.623 3.960 -0.022 0.000 0.260 364 G C -0.138 174.529 174.900 -0.388 0.000 0.977 364 G CA 0.353 44.600 45.100 -1.422 0.000 0.641 364 G HN 0.826 nan 8.290 nan 0.000 0.533 365 E N 0.882 120.938 120.200 -0.239 0.000 2.384 365 E HA 0.338 4.675 4.350 -0.022 0.000 0.266 365 E C 0.248 176.732 176.600 -0.193 0.000 1.012 365 E CA -0.338 55.981 56.400 -0.135 0.000 0.901 365 E CB 0.321 29.952 29.700 -0.115 0.000 0.967 365 E HN 0.407 nan 8.360 nan 0.000 0.435 366 E N 3.842 123.849 120.200 -0.323 0.000 2.257 366 E HA 0.017 4.353 4.350 -0.022 0.000 0.278 366 E C 0.127 176.552 176.600 -0.292 0.000 1.049 366 E CA -0.427 55.590 56.400 -0.639 0.000 0.876 366 E CB 0.673 30.065 29.700 -0.515 0.000 1.035 366 E HN 0.525 nan 8.360 nan 0.000 0.419 367 L N 4.804 125.883 121.223 -0.241 0.000 2.269 367 L HA 0.191 4.518 4.340 -0.022 0.000 0.200 367 L C 0.902 177.721 176.870 -0.085 0.000 1.069 367 L CA 1.069 55.834 54.840 -0.124 0.000 0.804 367 L CB -0.391 41.613 42.059 -0.092 0.000 0.987 367 L HN 0.605 nan 8.230 nan 0.000 0.468 368 R N -1.668 118.787 120.500 -0.075 0.000 2.741 368 R HA 0.665 4.992 4.340 -0.022 0.000 0.274 368 R C -1.242 175.034 176.300 -0.040 0.000 1.029 368 R CA -0.438 55.634 56.100 -0.046 0.000 0.880 368 R CB 1.456 31.732 30.300 -0.039 0.000 1.264 368 R HN -0.058 nan 8.270 nan 0.000 0.465 369 S N -0.295 115.361 115.700 -0.073 0.000 2.579 369 S HA 0.675 5.132 4.470 -0.022 0.000 0.272 369 S C -1.121 173.363 174.600 -0.193 0.000 1.141 369 S CA -0.757 57.340 58.200 -0.172 0.000 0.843 369 S CB 2.217 65.268 63.200 -0.248 0.000 1.122 369 S HN 0.428 nan 8.310 nan 0.000 0.468 370 V N 3.399 123.153 119.914 -0.266 0.000 2.443 370 V HA 0.518 4.625 4.120 -0.022 0.000 0.293 370 V C -0.425 175.479 176.094 -0.316 0.000 1.021 370 V CA -0.744 61.412 62.300 -0.240 0.000 0.848 370 V CB 0.968 32.664 31.823 -0.211 0.000 0.998 370 V HN 1.042 nan 8.190 nan 0.000 0.424 371 N N 2.984 121.521 118.700 -0.271 0.000 2.643 371 N HA 0.322 5.049 4.740 -0.022 0.000 0.305 371 N C 0.023 175.366 175.510 -0.279 0.000 1.283 371 N CA -0.869 52.014 53.050 -0.278 0.000 0.946 371 N CB 0.197 38.559 38.487 -0.208 0.000 1.149 371 N HN 0.568 nan 8.380 nan 0.000 0.600 372 Q N -1.185 118.469 119.800 -0.245 0.000 2.451 372 Q HA -0.144 4.183 4.340 -0.022 0.000 0.305 372 Q C -0.828 174.941 176.000 -0.386 0.000 1.345 372 Q CA 0.351 56.011 55.803 -0.238 0.000 0.854 372 Q CB -1.904 26.739 28.738 -0.159 0.000 1.162 372 Q HN 0.468 nan 8.270 nan 0.000 0.440 373 L N 0.685 121.596 121.223 -0.519 0.000 2.512 373 L HA 0.399 4.726 4.340 -0.022 0.000 0.247 373 L C 1.278 177.799 176.870 -0.582 0.000 1.204 373 L CA 0.353 54.615 54.840 -0.962 0.000 1.153 373 L CB -0.396 41.145 42.059 -0.863 0.000 1.415 373 L HN 0.589 nan 8.230 nan 0.000 0.406 374 G N 0.351 108.986 108.800 -0.275 0.000 2.584 374 G HA2 -0.265 3.681 3.960 -0.022 0.000 0.229 374 G HA3 -0.265 3.681 3.960 -0.022 0.000 0.229 374 G C 0.394 175.077 174.900 -0.361 0.000 1.320 374 G CA -0.134 44.880 45.100 -0.144 0.000 0.891 374 G HN 0.509 nan 8.290 nan 0.000 0.573 375 H N 0.454 119.524 119.070 -0.000 0.000 2.506 375 H HA 0.332 4.874 4.556 -0.022 0.000 0.289 375 H C 1.818 177.091 175.328 -0.092 0.000 1.009 375 H CA 1.290 57.334 56.048 -0.007 0.000 1.303 375 H CB 0.896 30.682 29.762 0.040 0.000 1.453 375 H HN 1.179 nan 8.280 nan 0.000 0.526 376 G N 2.850 111.538 108.800 -0.186 0.000 4.341 376 G HA2 0.165 4.112 3.960 -0.022 0.000 0.251 376 G HA3 0.165 4.112 3.960 -0.022 0.000 0.251 376 G C -2.983 171.697 174.900 -0.368 0.000 1.036 376 G CA -0.814 43.990 45.100 -0.493 0.000 0.708 376 G HN -0.068 nan 8.290 nan 0.000 0.510 377 P HA 0.068 nan 4.420 nan 0.000 0.265 377 P C -0.194 176.994 177.300 -0.187 0.000 1.193 377 P CA 0.509 63.511 63.100 -0.163 0.000 0.765 377 P CB 1.937 33.546 31.700 -0.153 0.000 0.823 378 Q N 0.948 120.652 119.800 -0.159 0.000 2.237 378 Q HA 0.167 4.493 4.340 -0.022 0.000 0.254 378 Q C -0.168 175.877 176.000 0.076 0.000 0.771 378 Q CA 0.119 55.817 55.803 -0.176 0.000 0.958 378 Q CB 0.995 29.408 28.738 -0.542 0.000 1.202 378 Q HN 0.258 nan 8.270 nan 0.000 0.492 379 V N 2.194 122.172 119.914 0.107 0.000 2.495 379 V HA 0.453 4.560 4.120 -0.022 0.000 0.298 379 V C -0.504 175.660 176.094 0.117 0.000 1.031 379 V CA -0.555 61.857 62.300 0.187 0.000 0.871 379 V CB 1.797 33.750 31.823 0.216 0.000 0.988 379 V HN 0.143 nan 8.190 nan 0.000 0.432 380 I N 3.637 124.280 120.570 0.121 0.000 2.404 380 I HA 0.576 4.733 4.170 -0.022 0.000 0.293 380 I C -0.098 176.069 176.117 0.084 0.000 0.992 380 I CA -0.124 61.220 61.300 0.073 0.000 1.149 380 I CB 2.050 40.092 38.000 0.070 0.000 1.315 380 I HN 0.531 nan 8.210 nan 0.000 0.446 381 T N 3.251 117.851 114.554 0.077 0.000 2.881 381 T HA 0.586 4.922 4.350 -0.022 0.000 0.290 381 T C -0.220 174.561 174.700 0.135 0.000 1.000 381 T CA -0.714 61.432 62.100 0.076 0.000 0.978 381 T CB 1.850 70.716 68.868 -0.004 0.000 0.997 381 T HN 0.748 nan 8.240 nan 0.000 0.443 382 T N -0.537 114.090 114.554 0.122 0.000 2.906 382 T HA 0.864 5.201 4.350 -0.022 0.000 0.295 382 T C -0.570 174.197 174.700 0.113 0.000 1.075 382 T CA -1.024 61.166 62.100 0.149 0.000 1.005 382 T CB 1.836 70.806 68.868 0.170 0.000 1.136 382 T HN 0.741 nan 8.240 nan 0.000 0.498 383 A N 0.935 123.822 122.820 0.112 0.000 2.312 383 A HA 0.632 4.938 4.320 -0.022 0.000 0.328 383 A C -0.307 177.304 177.584 0.045 0.000 1.158 383 A CA -0.659 51.414 52.037 0.060 0.000 0.821 383 A CB 0.830 19.862 19.000 0.054 0.000 1.170 383 A HN 0.865 nan 8.150 nan 0.000 0.490 384 D N 3.014 123.426 120.400 0.021 0.000 2.499 384 D HA 0.318 4.945 4.640 -0.022 0.000 0.225 384 D C 0.719 177.018 176.300 -0.002 0.000 1.124 384 D CA -0.138 53.861 54.000 -0.002 0.000 0.938 384 D CB 0.304 41.093 40.800 -0.019 0.000 1.014 384 D HN 0.495 nan 8.370 nan 0.000 0.517 385 M N 0.940 120.544 119.600 0.007 0.000 2.558 385 M HA 0.152 4.619 4.480 -0.022 0.000 0.255 385 M C 1.439 177.742 176.300 0.006 0.000 1.113 385 M CA -0.070 55.236 55.300 0.009 0.000 1.097 385 M CB 0.224 32.836 32.600 0.019 0.000 1.426 385 M HN 0.189 nan 8.290 nan 0.000 0.488 386 G N 0.000 108.798 108.800 -0.003 0.000 5.446 386 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 386 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 386 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925