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 3ot5_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAKIKVMSIF GTRPEAIKMA PLVLALEKEP ETFESTVVIT AQHREMLDQV DATA SEQUENCE LEIFDIKPDI DLDIMXXXQT LAEITSRVMN GINEVIAAEN PDIVLVHGDT DATA SEQUENCE TTSFAAGLAT FYQQKMLGHV EAGLRTWNKY SPFPEEMNRQ LTGVMADIHF DATA SEQUENCE SPTKQAKENL LAEGKDPATI FVTGNTAIDA LKTTVQKDYH HPILENLGDN DATA SEQUENCE RLILMTAHRR ENLGEPMQGM FEAVREIVES REDTELVYPM HLNPAVREKA DATA SEQUENCE MAILGGHERI HLIEPLDAID FHNFLRKSYL VFTDSGGVQE EAPGMGVPVL DATA SEQUENCE VLRDTTERPE GIEAGTLKLI GTNKENLIKE ALDLLDNKES HDKMAQAANP DATA SEQUENCE YGDGFAANRI LAAIKSHFEE TDRPEDFIV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 A N 3.319 126.121 122.820 -0.030 0.000 2.476 2 A HA 0.412 4.733 4.320 0.001 0.000 0.275 2 A C -0.242 177.301 177.584 -0.068 0.000 1.133 2 A CA 0.194 52.210 52.037 -0.035 0.000 0.797 2 A CB -0.469 18.522 19.000 -0.016 0.000 1.081 2 A HN 0.437 nan 8.150 nan 0.000 0.510 3 K N 2.069 122.422 120.400 -0.078 0.000 2.118 3 K HA 0.449 4.770 4.320 0.001 0.000 0.264 3 K C -0.594 175.912 176.600 -0.157 0.000 1.000 3 K CA -0.294 55.922 56.287 -0.119 0.000 0.929 3 K CB 1.315 33.768 32.500 -0.078 0.000 1.021 3 K HN 0.652 nan 8.250 nan 0.000 0.463 4 I N 3.218 123.648 120.570 -0.232 0.000 2.322 4 I HA 0.052 4.223 4.170 0.001 0.000 0.292 4 I C 0.063 176.117 176.117 -0.105 0.000 1.060 4 I CA -0.188 60.923 61.300 -0.314 0.000 1.309 4 I CB 0.310 38.074 38.000 -0.393 0.000 1.415 4 I HN 0.268 nan 8.210 nan 0.000 0.492 5 K N 6.229 126.549 120.400 -0.133 0.000 2.285 5 K HA 0.445 4.765 4.320 0.001 0.000 0.286 5 K C -0.836 175.746 176.600 -0.029 0.000 1.072 5 K CA -0.449 55.813 56.287 -0.041 0.000 0.913 5 K CB 1.477 33.955 32.500 -0.036 0.000 1.067 5 K HN 0.329 nan 8.250 nan 0.000 0.479 6 V N 4.872 124.793 119.914 0.013 0.000 2.384 6 V HA 0.301 4.422 4.120 0.001 0.000 0.287 6 V C -0.248 175.846 176.094 -0.001 0.000 1.020 6 V CA -0.799 61.503 62.300 0.003 0.000 0.850 6 V CB 1.435 33.237 31.823 -0.036 0.000 0.987 6 V HN 0.794 nan 8.190 nan 0.000 0.436 7 M N 4.347 123.954 119.600 0.011 0.000 2.088 7 M HA 0.493 4.974 4.480 0.001 0.000 0.346 7 M C -0.474 175.841 176.300 0.025 0.000 1.111 7 M CA 0.147 55.452 55.300 0.008 0.000 1.017 7 M CB 1.067 33.669 32.600 0.004 0.000 1.568 7 M HN 0.617 nan 8.290 nan 0.000 0.445 8 S N 6.474 122.194 115.700 0.033 0.000 2.437 8 S HA 0.632 5.103 4.470 0.001 0.000 0.305 8 S C -0.548 174.095 174.600 0.071 0.000 1.109 8 S CA -0.644 57.616 58.200 0.099 0.000 1.099 8 S CB 0.754 64.047 63.200 0.156 0.000 1.004 8 S HN 0.676 nan 8.310 nan 0.000 0.475 9 I N 4.677 125.311 120.570 0.107 0.000 2.465 9 I HA 0.638 4.809 4.170 0.001 0.000 0.291 9 I C -0.935 175.270 176.117 0.147 0.000 1.014 9 I CA -0.830 60.467 61.300 -0.005 0.000 1.093 9 I CB 1.271 39.268 38.000 -0.005 0.000 1.267 9 I HN 0.659 nan 8.210 nan 0.000 0.431 10 F N 2.198 122.137 119.950 -0.019 0.000 2.693 10 F HA 0.788 5.315 4.527 0.001 0.000 0.309 10 F C 0.057 175.837 175.800 -0.032 0.000 1.129 10 F CA -0.839 57.145 58.000 -0.027 0.000 0.948 10 F CB 1.524 40.484 39.000 -0.066 0.000 1.315 10 F HN 0.357 nan 8.300 nan 0.000 0.447 11 G N 0.064 108.953 108.800 0.148 0.000 4.399 11 G HA2 0.436 4.396 3.960 0.001 0.000 0.268 11 G HA3 0.436 4.396 3.960 0.001 0.000 0.268 11 G C -0.657 174.291 174.900 0.079 0.000 1.038 11 G CA 0.273 45.407 45.100 0.056 0.000 0.811 11 G HN 1.005 nan 8.290 nan 0.000 0.408 12 T N -3.530 111.083 114.554 0.099 0.000 2.901 12 T HA 0.498 4.849 4.350 0.001 0.000 0.293 12 T C 1.003 175.713 174.700 0.015 0.000 1.084 12 T CA -0.628 61.498 62.100 0.042 0.000 1.008 12 T CB 2.737 71.609 68.868 0.007 0.000 1.170 12 T HN 0.012 nan 8.240 nan 0.000 0.509 13 R N 0.635 121.116 120.500 -0.031 0.000 2.080 13 R HA -0.022 4.319 4.340 0.001 0.000 0.236 13 R C -0.952 175.277 176.300 -0.119 0.000 1.137 13 R CA 1.670 57.731 56.100 -0.065 0.000 0.943 13 R CB -1.586 28.655 30.300 -0.099 0.000 0.846 13 R HN 0.486 nan 8.270 nan 0.000 0.431 14 P HA -0.156 nan 4.420 nan 0.000 0.216 14 P C 0.502 177.659 177.300 -0.238 0.000 1.150 14 P CA 1.548 64.546 63.100 -0.170 0.000 0.843 14 P CB -0.070 31.537 31.700 -0.156 0.000 0.787 15 E N -0.666 119.389 120.200 -0.240 0.000 2.072 15 E HA -0.107 4.244 4.350 0.001 0.000 0.191 15 E C 2.122 178.397 176.600 -0.542 0.000 0.985 15 E CA 1.031 57.184 56.400 -0.413 0.000 0.801 15 E CB -0.482 29.121 29.700 -0.162 0.000 0.750 15 E HN 0.135 nan 8.360 nan 0.000 0.452 16 A N 1.339 123.924 122.820 -0.393 0.000 1.902 16 A HA -0.188 4.132 4.320 0.001 0.000 0.217 16 A C 2.160 179.388 177.584 -0.593 0.000 1.181 16 A CA 1.114 52.789 52.037 -0.604 0.000 0.623 16 A CB -0.625 18.293 19.000 -0.138 0.000 0.818 16 A HN 0.144 nan 8.150 nan 0.000 0.443 17 I N -0.615 119.742 120.570 -0.355 0.000 2.208 17 I HA -0.290 3.880 4.170 0.001 0.000 0.245 17 I C 2.433 178.323 176.117 -0.378 0.000 1.097 17 I CA 1.769 62.911 61.300 -0.262 0.000 1.363 17 I CB -0.265 37.715 38.000 -0.034 0.000 1.051 17 I HN 0.302 nan 8.210 nan 0.000 0.413 18 K N -0.184 119.968 120.400 -0.414 0.000 2.167 18 K HA -0.018 4.303 4.320 0.001 0.000 0.203 18 K C 2.018 178.364 176.600 -0.424 0.000 1.052 18 K CA 1.010 57.073 56.287 -0.374 0.000 0.956 18 K CB 0.037 32.322 32.500 -0.358 0.000 0.735 18 K HN 0.205 nan 8.250 nan 0.000 0.451 19 M N 0.014 119.240 119.600 -0.624 0.000 2.435 19 M HA 0.089 4.570 4.480 0.001 0.000 0.265 19 M C 2.283 178.191 176.300 -0.653 0.000 1.104 19 M CA 0.657 55.593 55.300 -0.608 0.000 1.140 19 M CB -0.592 31.498 32.600 -0.849 0.000 1.372 19 M HN 0.083 nan 8.290 nan 0.000 0.456 20 A N 1.770 124.082 122.820 -0.847 0.000 1.892 20 A HA -0.132 4.189 4.320 0.001 0.000 0.218 20 A C -0.420 176.751 177.584 -0.688 0.000 1.188 20 A CA 1.761 53.246 52.037 -0.921 0.000 0.631 20 A CB -2.104 15.850 19.000 -1.743 0.000 0.822 20 A HN 0.318 nan 8.150 nan 0.000 0.447 21 P HA -0.083 nan 4.420 nan 0.000 0.223 21 P C 1.478 178.659 177.300 -0.199 0.000 1.151 21 P CA 0.580 63.535 63.100 -0.243 0.000 0.787 21 P CB -0.053 31.546 31.700 -0.169 0.000 0.788 22 L N -0.536 120.533 121.223 -0.256 0.000 2.072 22 L HA -0.071 4.270 4.340 0.001 0.000 0.205 22 L C 2.182 178.931 176.870 -0.202 0.000 1.079 22 L CA 1.704 56.406 54.840 -0.230 0.000 0.752 22 L CB -1.154 40.761 42.059 -0.239 0.000 0.906 22 L HN -0.213 nan 8.230 nan 0.000 0.436 23 V N -0.284 119.521 119.914 -0.183 0.000 2.358 23 V HA -0.285 3.836 4.120 0.001 0.000 0.246 23 V C 2.525 178.574 176.094 -0.075 0.000 1.047 23 V CA 1.911 64.148 62.300 -0.106 0.000 1.035 23 V CB -0.577 31.221 31.823 -0.043 0.000 0.658 23 V HN 0.543 nan 8.190 nan 0.000 0.452 24 L N 0.335 121.523 121.223 -0.058 0.000 2.017 24 L HA -0.170 4.170 4.340 0.001 0.000 0.208 24 L C 2.549 179.408 176.870 -0.017 0.000 1.073 24 L CA 1.987 56.832 54.840 0.008 0.000 0.745 24 L CB -0.548 41.565 42.059 0.090 0.000 0.894 24 L HN 0.305 nan 8.230 nan 0.000 0.432 25 A N 0.099 122.884 122.820 -0.057 0.000 1.908 25 A HA -0.215 4.106 4.320 0.001 0.000 0.218 25 A C 2.175 179.706 177.584 -0.088 0.000 1.181 25 A CA 1.975 53.975 52.037 -0.062 0.000 0.627 25 A CB -0.888 18.054 19.000 -0.097 0.000 0.818 25 A HN 0.538 nan 8.150 nan 0.000 0.445 26 L N -0.827 120.291 121.223 -0.175 0.000 2.017 26 L HA -0.201 4.139 4.340 0.001 0.000 0.208 26 L C 2.550 179.400 176.870 -0.034 0.000 1.073 26 L CA 1.716 56.412 54.840 -0.239 0.000 0.745 26 L CB -0.631 41.233 42.059 -0.324 0.000 0.894 26 L HN 0.457 nan 8.230 nan 0.000 0.432 27 E N -0.089 120.102 120.200 -0.015 0.000 2.268 27 E HA -0.155 4.196 4.350 0.001 0.000 0.195 27 E C 1.376 178.004 176.600 0.046 0.000 0.995 27 E CA 0.570 56.986 56.400 0.027 0.000 0.836 27 E CB 0.129 29.844 29.700 0.025 0.000 0.763 27 E HN 0.247 nan 8.360 nan 0.000 0.491 28 K N 0.784 121.210 120.400 0.044 0.000 2.458 28 K HA 0.069 4.390 4.320 0.001 0.000 0.194 28 K C 0.268 176.914 176.600 0.076 0.000 1.024 28 K CA 0.255 56.574 56.287 0.053 0.000 1.108 28 K CB 0.437 32.964 32.500 0.044 0.000 0.846 28 K HN 0.107 nan 8.250 nan 0.000 0.518 29 E N 1.309 121.581 120.200 0.119 0.000 4.129 29 E HA 0.110 4.460 4.350 0.001 0.000 0.222 29 E C -1.942 174.755 176.600 0.162 0.000 1.179 29 E CA -1.441 55.053 56.400 0.156 0.000 1.334 29 E CB 0.771 30.621 29.700 0.250 0.000 1.202 29 E HN -0.140 nan 8.360 nan 0.000 0.428 30 P HA -0.158 nan 4.420 nan 0.000 0.222 30 P C 0.792 178.109 177.300 0.030 0.000 1.147 30 P CA 0.832 63.975 63.100 0.071 0.000 0.790 30 P CB 0.433 32.160 31.700 0.046 0.000 0.780 31 E N -0.571 119.635 120.200 0.009 0.000 2.208 31 E HA -0.049 4.302 4.350 0.001 0.000 0.193 31 E C 1.644 178.192 176.600 -0.088 0.000 0.988 31 E CA 1.253 57.636 56.400 -0.028 0.000 0.828 31 E CB -0.616 29.070 29.700 -0.023 0.000 0.763 31 E HN 0.316 nan 8.360 nan 0.000 0.478 32 T N -0.262 114.207 114.554 -0.141 0.000 3.042 32 T HA 0.138 4.489 4.350 0.001 0.000 0.245 32 T C 0.309 174.669 174.700 -0.566 0.000 1.029 32 T CA 0.360 62.222 62.100 -0.397 0.000 1.120 32 T CB 0.199 68.718 68.868 -0.581 0.000 0.917 32 T HN -0.090 nan 8.240 nan 0.000 0.467 33 F N 0.906 120.834 119.950 -0.036 0.000 2.593 33 F HA 0.575 5.102 4.527 0.001 0.000 0.320 33 F C -0.013 175.761 175.800 -0.044 0.000 1.060 33 F CA -1.278 56.690 58.000 -0.053 0.000 0.940 33 F CB 1.656 40.627 39.000 -0.048 0.000 1.268 33 F HN -0.214 nan 8.300 nan 0.000 0.475 34 E N 0.559 120.862 120.200 0.171 0.000 2.199 34 E HA 0.421 4.772 4.350 0.001 0.000 0.265 34 E C -1.343 175.299 176.600 0.069 0.000 0.882 34 E CA -0.714 55.735 56.400 0.081 0.000 0.759 34 E CB 2.296 32.015 29.700 0.032 0.000 1.148 34 E HN 0.434 nan 8.360 nan 0.000 0.412 35 S N 2.085 117.809 115.700 0.040 0.000 2.454 35 S HA 0.486 4.956 4.470 0.001 0.000 0.306 35 S C -0.809 173.795 174.600 0.006 0.000 1.100 35 S CA -0.353 57.852 58.200 0.010 0.000 1.087 35 S CB 1.165 64.360 63.200 -0.007 0.000 1.019 35 S HN 0.384 nan 8.310 nan 0.000 0.480 36 T N 4.020 118.573 114.554 -0.001 0.000 2.824 36 T HA 0.510 4.861 4.350 0.001 0.000 0.282 36 T C -0.986 173.704 174.700 -0.017 0.000 0.993 36 T CA -0.487 61.607 62.100 -0.010 0.000 0.967 36 T CB 1.416 70.276 68.868 -0.013 0.000 0.960 36 T HN 0.459 nan 8.240 nan 0.000 0.441 37 V N 3.946 123.840 119.914 -0.033 0.000 2.384 37 V HA 0.492 4.613 4.120 0.001 0.000 0.287 37 V C -0.247 175.754 176.094 -0.155 0.000 1.020 37 V CA -0.697 61.558 62.300 -0.075 0.000 0.850 37 V CB 1.649 33.451 31.823 -0.036 0.000 0.987 37 V HN 0.717 nan 8.190 nan 0.000 0.436 38 V N 6.055 125.839 119.914 -0.218 0.000 2.417 38 V HA 0.515 4.636 4.120 0.001 0.000 0.291 38 V C -0.252 175.620 176.094 -0.369 0.000 1.024 38 V CA -0.588 61.580 62.300 -0.219 0.000 0.861 38 V CB 1.820 33.560 31.823 -0.139 0.000 0.985 38 V HN 0.567 nan 8.190 nan 0.000 0.436 39 I N 4.417 124.799 120.570 -0.313 0.000 2.377 39 I HA 0.460 4.631 4.170 0.001 0.000 0.293 39 I C 0.541 176.543 176.117 -0.191 0.000 0.987 39 I CA -0.182 60.915 61.300 -0.338 0.000 1.185 39 I CB 1.712 39.556 38.000 -0.260 0.000 1.341 39 I HN 0.791 nan 8.210 nan 0.000 0.455 40 T N 2.230 116.690 114.554 -0.157 0.000 3.504 40 T HA 0.759 5.110 4.350 0.001 0.000 0.286 40 T C -0.328 174.340 174.700 -0.053 0.000 1.530 40 T CA -0.624 61.423 62.100 -0.087 0.000 1.652 40 T CB 0.373 69.199 68.868 -0.069 0.000 0.895 40 T HN 0.661 nan 8.240 nan 0.000 0.674 41 A N 1.598 124.388 122.820 -0.050 0.000 2.350 41 A HA 0.647 4.967 4.320 0.001 0.000 0.324 41 A C 0.969 178.529 177.584 -0.040 0.000 1.118 41 A CA -0.859 51.167 52.037 -0.019 0.000 0.783 41 A CB 1.362 20.363 19.000 0.002 0.000 1.236 41 A HN 0.578 nan 8.150 nan 0.000 0.457 42 Q N 0.433 120.206 119.800 -0.044 0.000 2.137 42 Q HA -0.013 4.327 4.340 0.001 0.000 0.198 42 Q C -0.280 175.537 176.000 -0.305 0.000 0.960 42 Q CA 0.939 56.643 55.803 -0.165 0.000 0.847 42 Q CB 0.073 28.708 28.738 -0.172 0.000 0.915 42 Q HN 0.800 nan 8.270 nan 0.000 0.448 43 H N 0.502 119.564 119.070 -0.013 0.000 2.643 43 H HA 0.222 4.778 4.556 0.001 0.000 0.259 43 H C 0.576 175.895 175.328 -0.015 0.000 1.298 43 H CA -0.252 55.786 56.048 -0.016 0.000 1.301 43 H CB 0.785 30.534 29.762 -0.022 0.000 1.422 43 H HN 0.031 nan 8.280 nan 0.000 0.521 44 R N 1.928 122.454 120.500 0.042 0.000 2.148 44 R HA -0.106 4.235 4.340 0.001 0.000 0.227 44 R C 1.765 178.087 176.300 0.038 0.000 1.103 44 R CA 0.840 56.955 56.100 0.025 0.000 0.983 44 R CB 0.077 30.373 30.300 -0.006 0.000 0.874 44 R HN 0.656 nan 8.270 nan 0.000 0.451 45 E N -0.061 120.168 120.200 0.048 0.000 2.110 45 E HA -0.164 4.186 4.350 0.001 0.000 0.193 45 E C 1.776 178.395 176.600 0.032 0.000 0.988 45 E CA 1.160 57.582 56.400 0.038 0.000 0.804 45 E CB -0.014 29.709 29.700 0.038 0.000 0.745 45 E HN 0.298 nan 8.360 nan 0.000 0.458 46 M N 0.258 119.879 119.600 0.034 0.000 2.358 46 M HA -0.130 4.350 4.480 0.001 0.000 0.264 46 M C 1.951 178.263 176.300 0.019 0.000 1.064 46 M CA 0.992 56.296 55.300 0.006 0.000 1.093 46 M CB -0.009 32.580 32.600 -0.018 0.000 1.401 46 M HN 0.214 nan 8.290 nan 0.000 0.440 47 L N -1.038 120.212 121.223 0.044 0.000 2.375 47 L HA -0.077 4.263 4.340 0.001 0.000 0.215 47 L C 1.968 178.883 176.870 0.076 0.000 1.108 47 L CA 0.119 55.002 54.840 0.071 0.000 0.830 47 L CB -0.705 41.413 42.059 0.098 0.000 0.959 47 L HN 0.218 nan 8.230 nan 0.000 0.457 48 D N 1.098 121.531 120.400 0.056 0.000 2.269 48 D HA -0.342 4.298 4.640 0.001 0.000 0.191 48 D C 2.097 178.437 176.300 0.067 0.000 1.007 48 D CA 2.074 56.107 54.000 0.054 0.000 0.855 48 D CB -0.012 40.810 40.800 0.038 0.000 0.979 48 D HN 0.292 nan 8.370 nan 0.000 0.452 49 Q N -0.499 119.338 119.800 0.062 0.000 2.124 49 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 49 Q C 2.308 178.373 176.000 0.109 0.000 0.977 49 Q CA 1.490 57.336 55.803 0.071 0.000 0.850 49 Q CB 0.031 28.805 28.738 0.060 0.000 0.901 49 Q HN 0.248 nan 8.270 nan 0.000 0.429 50 V N 1.072 121.065 119.914 0.131 0.000 2.295 50 V HA -0.298 3.823 4.120 0.001 0.000 0.246 50 V C 2.333 178.605 176.094 0.298 0.000 1.049 50 V CA 1.711 64.145 62.300 0.224 0.000 1.024 50 V CB -0.569 31.339 31.823 0.143 0.000 0.648 50 V HN 0.416 nan 8.190 nan 0.000 0.447 51 L N -0.255 121.085 121.223 0.195 0.000 2.083 51 L HA -0.197 4.144 4.340 0.001 0.000 0.209 51 L C 2.574 179.546 176.870 0.171 0.000 1.083 51 L CA 1.881 56.835 54.840 0.190 0.000 0.752 51 L CB -0.568 41.577 42.059 0.143 0.000 0.899 51 L HN 0.445 nan 8.230 nan 0.000 0.433 52 E N 0.570 120.845 120.200 0.125 0.000 2.072 52 E HA -0.209 4.142 4.350 0.001 0.000 0.191 52 E C 2.263 178.898 176.600 0.058 0.000 0.985 52 E CA 0.869 57.317 56.400 0.080 0.000 0.801 52 E CB 0.210 29.944 29.700 0.056 0.000 0.750 52 E HN 0.298 nan 8.360 nan 0.000 0.452 53 I N 0.404 121.002 120.570 0.047 0.000 2.493 53 I HA -0.195 3.976 4.170 0.001 0.000 0.254 53 I C 1.318 177.288 176.117 -0.244 0.000 1.160 53 I CA 1.279 62.513 61.300 -0.111 0.000 1.445 53 I CB -0.675 37.214 38.000 -0.186 0.000 1.086 53 I HN 0.154 nan 8.210 nan 0.000 0.433 54 F N 0.454 120.408 119.950 0.008 0.000 2.727 54 F HA 0.139 4.667 4.527 0.001 0.000 0.302 54 F C 0.418 176.220 175.800 0.003 0.000 1.097 54 F CA -0.277 57.720 58.000 -0.004 0.000 1.330 54 F CB -0.153 38.834 39.000 -0.022 0.000 1.084 54 F HN 0.007 nan 8.300 nan 0.000 0.578 55 D N 1.773 122.254 120.400 0.134 0.000 2.699 55 D HA -0.199 4.442 4.640 0.001 0.000 0.239 55 D C -0.318 176.044 176.300 0.102 0.000 1.136 55 D CA 0.738 54.792 54.000 0.090 0.000 0.668 55 D CB -1.141 39.692 40.800 0.056 0.000 1.060 55 D HN 0.254 nan 8.370 nan 0.000 0.429 56 I N 0.392 121.036 120.570 0.124 0.000 2.389 56 I HA 0.220 4.391 4.170 0.001 0.000 0.288 56 I C 0.547 176.715 176.117 0.084 0.000 0.999 56 I CA -0.685 60.679 61.300 0.107 0.000 1.129 56 I CB 1.964 40.044 38.000 0.134 0.000 1.288 56 I HN -0.215 nan 8.210 nan 0.000 0.444 57 K N 8.611 129.044 120.400 0.056 0.000 2.367 57 K HA 0.463 4.783 4.320 0.001 0.000 0.263 57 K C -2.445 174.166 176.600 0.018 0.000 1.000 57 K CA -1.667 54.641 56.287 0.035 0.000 0.891 57 K CB 1.313 33.828 32.500 0.025 0.000 1.117 57 K HN 0.251 nan 8.250 nan 0.000 0.443 58 P HA 0.068 nan 4.420 nan 0.000 0.268 58 P C -0.756 176.521 177.300 -0.038 0.000 1.205 58 P CA 0.029 63.105 63.100 -0.040 0.000 0.771 58 P CB 1.025 32.674 31.700 -0.084 0.000 0.858 59 D N 1.323 121.697 120.400 -0.044 0.000 2.162 59 D HA 0.038 4.679 4.640 0.001 0.000 0.205 59 D C 0.271 176.544 176.300 -0.044 0.000 0.964 59 D CA 1.263 55.242 54.000 -0.034 0.000 0.847 59 D CB -0.120 40.663 40.800 -0.028 0.000 0.988 59 D HN 0.274 nan 8.370 nan 0.000 0.480 60 I N 0.406 120.938 120.570 -0.064 0.000 2.498 60 I HA 0.280 4.451 4.170 0.001 0.000 0.290 60 I C -1.027 175.037 176.117 -0.089 0.000 1.032 60 I CA -0.946 60.314 61.300 -0.066 0.000 1.073 60 I CB 2.157 40.120 38.000 -0.061 0.000 1.251 60 I HN -0.244 nan 8.210 nan 0.000 0.426 61 D N 5.673 126.029 120.400 -0.073 0.000 2.505 61 D HA 0.601 5.241 4.640 0.001 0.000 0.249 61 D C -1.493 174.767 176.300 -0.067 0.000 1.082 61 D CA -0.353 53.598 54.000 -0.081 0.000 0.839 61 D CB 1.801 42.562 40.800 -0.066 0.000 1.317 61 D HN 0.135 nan 8.370 nan 0.000 0.497 62 L N 2.682 123.862 121.223 -0.072 0.000 2.334 62 L HA 0.319 4.660 4.340 0.001 0.000 0.276 62 L C 0.083 176.921 176.870 -0.053 0.000 1.014 62 L CA -0.837 53.969 54.840 -0.057 0.000 0.815 62 L CB 1.473 43.498 42.059 -0.057 0.000 1.268 62 L HN 0.280 nan 8.230 nan 0.000 0.428 63 D N 2.636 123.009 120.400 -0.044 0.000 2.317 63 D HA 0.232 4.873 4.640 0.001 0.000 0.252 63 D C 0.241 176.515 176.300 -0.043 0.000 1.174 63 D CA 0.054 54.027 54.000 -0.045 0.000 0.866 63 D CB 0.824 41.601 40.800 -0.038 0.000 1.127 63 D HN 0.290 nan 8.370 nan 0.000 0.467 64 I N 3.657 124.197 120.570 -0.050 0.000 4.240 64 I HA 0.157 4.327 4.170 0.001 0.000 0.331 64 I C 0.565 176.652 176.117 -0.050 0.000 1.381 64 I CA -0.021 61.254 61.300 -0.043 0.000 1.136 64 I CB -0.760 37.218 38.000 -0.036 0.000 1.137 64 I HN 0.462 nan 8.210 nan 0.000 0.411 70 T N -1.806 112.774 114.554 0.043 0.000 2.868 70 T HA 0.386 4.737 4.350 0.001 0.000 0.292 70 T C 1.282 176.014 174.700 0.054 0.000 1.028 70 T CA -0.524 61.609 62.100 0.055 0.000 1.059 70 T CB 0.406 69.307 68.868 0.056 0.000 0.991 70 T HN 0.561 nan 8.240 nan 0.000 0.531 71 L N 1.463 122.724 121.223 0.063 0.000 2.079 71 L HA -0.075 4.265 4.340 0.001 0.000 0.210 71 L C 3.172 180.079 176.870 0.063 0.000 1.081 71 L CA 1.638 56.508 54.840 0.051 0.000 0.752 71 L CB -1.070 41.011 42.059 0.037 0.000 0.896 71 L HN 0.955 nan 8.230 nan 0.000 0.433 72 A N 0.065 122.928 122.820 0.071 0.000 1.877 72 A HA -0.233 4.087 4.320 0.001 0.000 0.216 72 A C 2.178 179.797 177.584 0.059 0.000 1.186 72 A CA 1.807 53.887 52.037 0.073 0.000 0.620 72 A CB -0.441 18.601 19.000 0.070 0.000 0.822 72 A HN 0.455 nan 8.150 nan 0.000 0.443 73 E N -0.329 119.899 120.200 0.047 0.000 2.051 73 E HA -0.143 4.207 4.350 0.001 0.000 0.192 73 E C 1.915 178.533 176.600 0.030 0.000 0.991 73 E CA 1.272 57.694 56.400 0.035 0.000 0.799 73 E CB -0.303 29.415 29.700 0.029 0.000 0.748 73 E HN 0.693 nan 8.360 nan 0.000 0.449 74 I N 0.981 121.570 120.570 0.032 0.000 2.226 74 I HA -0.271 3.900 4.170 0.001 0.000 0.245 74 I C 2.385 178.518 176.117 0.027 0.000 1.100 74 I CA 1.186 62.501 61.300 0.025 0.000 1.374 74 I CB -0.430 37.587 38.000 0.027 0.000 1.057 74 I HN 0.126 nan 8.210 nan 0.000 0.413 75 T N 0.349 114.931 114.554 0.047 0.000 2.708 75 T HA -0.174 4.177 4.350 0.001 0.000 0.266 75 T C 2.112 176.824 174.700 0.020 0.000 1.037 75 T CA 1.863 63.993 62.100 0.050 0.000 1.146 75 T CB -0.353 68.582 68.868 0.113 0.000 0.865 75 T HN 0.555 nan 8.240 nan 0.000 0.435 76 S N 2.157 117.877 115.700 0.034 0.000 2.356 76 S HA -0.140 4.331 4.470 0.001 0.000 0.223 76 S C 2.086 176.694 174.600 0.013 0.000 1.032 76 S CA 0.858 59.076 58.200 0.029 0.000 1.005 76 S CB -0.431 62.790 63.200 0.035 0.000 0.867 76 S HN 0.444 nan 8.310 nan 0.000 0.449 77 R N 0.706 121.211 120.500 0.008 0.000 2.081 77 R HA 0.018 4.358 4.340 0.001 0.000 0.235 77 R C 2.411 178.704 176.300 -0.012 0.000 1.131 77 R CA 1.483 57.582 56.100 -0.002 0.000 0.960 77 R CB -0.824 29.474 30.300 -0.004 0.000 0.856 77 R HN 0.367 nan 8.270 nan 0.000 0.436 78 V N 1.398 121.302 119.914 -0.017 0.000 2.307 78 V HA -0.272 3.848 4.120 0.001 0.000 0.245 78 V C 2.403 178.471 176.094 -0.043 0.000 1.045 78 V CA 1.912 64.193 62.300 -0.032 0.000 1.024 78 V CB -0.491 31.312 31.823 -0.033 0.000 0.651 78 V HN 0.368 nan 8.190 nan 0.000 0.449 79 M N 0.677 120.248 119.600 -0.049 0.000 2.065 79 M HA -0.240 4.241 4.480 0.001 0.000 0.259 79 M C 2.160 178.457 176.300 -0.004 0.000 1.069 79 M CA 2.292 57.563 55.300 -0.049 0.000 1.110 79 M CB -0.420 32.156 32.600 -0.040 0.000 1.328 79 M HN 0.357 nan 8.290 nan 0.000 0.405 80 N N 0.526 119.231 118.700 0.008 0.000 2.104 80 N HA -0.098 4.643 4.740 0.001 0.000 0.190 80 N C 1.717 177.226 175.510 -0.002 0.000 1.024 80 N CA 1.747 54.804 53.050 0.011 0.000 0.853 80 N CB -0.973 37.519 38.487 0.008 0.000 1.008 80 N HN 0.608 nan 8.380 nan 0.000 0.424 81 G N 1.393 110.186 108.800 -0.013 0.000 2.404 81 G HA2 -0.130 3.830 3.960 0.001 0.000 0.215 81 G HA3 -0.130 3.830 3.960 0.001 0.000 0.215 81 G C 1.407 176.293 174.900 -0.024 0.000 1.174 81 G CA 0.289 45.377 45.100 -0.021 0.000 0.780 81 G HN 0.161 nan 8.290 nan 0.000 0.537 82 I N 1.529 122.082 120.570 -0.029 0.000 2.394 82 I HA -0.096 4.074 4.170 0.001 0.000 0.251 82 I C 2.311 178.418 176.117 -0.018 0.000 1.136 82 I CA 0.921 62.202 61.300 -0.032 0.000 1.425 82 I CB -1.189 36.784 38.000 -0.045 0.000 1.079 82 I HN 0.174 nan 8.210 nan 0.000 0.425 83 N N 1.254 119.952 118.700 -0.004 0.000 2.084 83 N HA -0.254 4.486 4.740 0.001 0.000 0.190 83 N C 1.913 177.425 175.510 0.003 0.000 1.030 83 N CA 1.664 54.723 53.050 0.015 0.000 0.849 83 N CB -0.074 38.438 38.487 0.043 0.000 1.012 83 N HN 0.388 nan 8.380 nan 0.000 0.423 84 E N -0.465 119.732 120.200 -0.004 0.000 2.077 84 E HA -0.136 4.215 4.350 0.001 0.000 0.193 84 E C 1.745 178.337 176.600 -0.012 0.000 0.989 84 E CA 1.162 57.557 56.400 -0.009 0.000 0.800 84 E CB 0.022 29.715 29.700 -0.012 0.000 0.746 84 E HN 0.199 nan 8.360 nan 0.000 0.452 85 V N 1.327 121.231 119.914 -0.017 0.000 2.358 85 V HA -0.255 3.866 4.120 0.001 0.000 0.246 85 V C 2.388 178.473 176.094 -0.015 0.000 1.047 85 V CA 1.571 63.859 62.300 -0.020 0.000 1.035 85 V CB -0.369 31.436 31.823 -0.030 0.000 0.658 85 V HN 0.347 nan 8.190 nan 0.000 0.452 86 I N 0.370 120.934 120.570 -0.011 0.000 2.226 86 I HA -0.230 3.941 4.170 0.001 0.000 0.245 86 I C 2.651 178.766 176.117 -0.002 0.000 1.100 86 I CA 1.411 62.709 61.300 -0.005 0.000 1.374 86 I CB -0.549 37.451 38.000 -0.000 0.000 1.057 86 I HN 0.297 nan 8.210 nan 0.000 0.413 87 A N 0.704 123.522 122.820 -0.004 0.000 1.902 87 A HA -0.143 4.178 4.320 0.001 0.000 0.217 87 A C 2.495 180.076 177.584 -0.006 0.000 1.181 87 A CA 1.890 53.924 52.037 -0.005 0.000 0.623 87 A CB -0.722 18.273 19.000 -0.007 0.000 0.818 87 A HN 0.432 nan 8.150 nan 0.000 0.443 88 A N -1.125 121.690 122.820 -0.008 0.000 1.970 88 A HA -0.003 4.318 4.320 0.001 0.000 0.216 88 A C 1.911 179.490 177.584 -0.008 0.000 1.170 88 A CA 1.392 53.423 52.037 -0.009 0.000 0.645 88 A CB -0.170 18.824 19.000 -0.011 0.000 0.816 88 A HN 0.421 nan 8.150 nan 0.000 0.447 89 E N -0.973 119.222 120.200 -0.008 0.000 2.364 89 E HA -0.027 4.324 4.350 0.001 0.000 0.196 89 E C -0.050 176.548 176.600 -0.003 0.000 0.990 89 E CA 0.258 56.654 56.400 -0.007 0.000 0.886 89 E CB -0.156 29.538 29.700 -0.011 0.000 0.866 89 E HN 0.541 nan 8.360 nan 0.000 0.493 90 N N 1.404 120.104 118.700 0.000 0.000 2.688 90 N HA -0.109 4.632 4.740 0.001 0.000 0.258 90 N C -2.634 172.881 175.510 0.008 0.000 1.016 90 N CA 0.272 53.326 53.050 0.006 0.000 0.747 90 N CB -0.432 38.058 38.487 0.006 0.000 0.895 90 N HN 0.108 nan 8.380 nan 0.000 0.543 91 P HA 0.210 nan 4.420 nan 0.000 0.276 91 P C -0.039 177.277 177.300 0.026 0.000 1.261 91 P CA -0.185 62.920 63.100 0.009 0.000 0.800 91 P CB 0.756 32.463 31.700 0.013 0.000 1.066 92 D N -0.325 120.077 120.400 0.003 0.000 2.305 92 D HA 0.158 4.798 4.640 0.001 0.000 0.206 92 D C 0.642 177.054 176.300 0.188 0.000 0.974 92 D CA 0.946 54.979 54.000 0.054 0.000 0.871 92 D CB 0.588 41.268 40.800 -0.201 0.000 0.947 92 D HN 0.309 nan 8.370 nan 0.000 0.516 93 I N 0.442 121.080 120.570 0.113 0.000 2.722 93 I HA 0.173 4.344 4.170 0.001 0.000 0.292 93 I C -1.815 174.360 176.117 0.097 0.000 1.267 93 I CA -0.669 60.731 61.300 0.168 0.000 1.036 93 I CB 2.365 40.539 38.000 0.290 0.000 1.281 93 I HN -0.426 nan 8.210 nan 0.000 0.423 94 V N 7.530 127.497 119.914 0.089 0.000 2.459 94 V HA 0.484 4.605 4.120 0.001 0.000 0.295 94 V C -0.268 175.879 176.094 0.088 0.000 1.029 94 V CA -0.515 61.825 62.300 0.066 0.000 0.874 94 V CB 1.668 33.516 31.823 0.040 0.000 0.985 94 V HN 0.475 nan 8.190 nan 0.000 0.438 95 L N 6.052 127.332 121.223 0.096 0.000 2.305 95 L HA 0.729 5.070 4.340 0.001 0.000 0.284 95 L C -0.371 176.586 176.870 0.145 0.000 1.013 95 L CA -0.740 54.183 54.840 0.138 0.000 0.819 95 L CB 1.811 43.942 42.059 0.120 0.000 1.227 95 L HN 0.597 nan 8.230 nan 0.000 0.417 96 V N -0.886 119.130 119.914 0.171 0.000 2.864 96 V HA 0.557 4.678 4.120 0.001 0.000 0.314 96 V C -0.754 175.511 176.094 0.286 0.000 1.073 96 V CA -0.668 61.746 62.300 0.190 0.000 0.956 96 V CB 2.034 33.922 31.823 0.108 0.000 1.023 96 V HN 0.728 nan 8.190 nan 0.000 0.435 97 H N 1.482 120.662 119.070 0.184 0.000 2.466 97 H HA 0.554 5.110 4.556 0.001 0.000 0.338 97 H C 0.870 176.307 175.328 0.182 0.000 1.091 97 H CA 0.758 56.900 56.048 0.157 0.000 1.207 97 H CB 1.485 31.282 29.762 0.059 0.000 1.466 97 H HN 1.365 nan 8.280 nan 0.000 0.493 98 G N 4.936 113.566 108.800 -0.284 0.000 2.690 98 G HA2 -0.414 3.547 3.960 0.001 0.000 0.334 98 G HA3 -0.414 3.547 3.960 0.001 0.000 0.334 98 G C 0.387 175.423 174.900 0.227 0.000 1.250 98 G CA 1.314 46.384 45.100 -0.051 0.000 0.994 98 G HN 0.779 nan 8.290 nan 0.000 0.549 99 D N -0.136 120.348 120.400 0.141 0.000 2.563 99 D HA 0.346 4.986 4.640 0.001 0.000 0.237 99 D C 1.006 177.337 176.300 0.051 0.000 1.282 99 D CA 0.903 54.949 54.000 0.077 0.000 0.816 99 D CB -0.430 40.383 40.800 0.022 0.000 1.066 99 D HN 0.850 nan 8.370 nan 0.000 0.501 100 T N -3.755 110.852 114.554 0.087 0.000 2.849 100 T HA 0.242 4.592 4.350 0.001 0.000 0.284 100 T C 1.356 176.098 174.700 0.070 0.000 1.004 100 T CA -0.281 61.854 62.100 0.059 0.000 1.021 100 T CB 1.465 70.376 68.868 0.072 0.000 1.013 100 T HN -0.107 nan 8.240 nan 0.000 0.527 101 T N 1.472 116.056 114.554 0.049 0.000 2.746 101 T HA -0.143 4.208 4.350 0.001 0.000 0.267 101 T C 2.368 177.137 174.700 0.115 0.000 1.039 101 T CA 2.086 64.242 62.100 0.093 0.000 1.142 101 T CB -0.932 67.964 68.868 0.048 0.000 0.866 101 T HN 0.980 nan 8.240 nan 0.000 0.444 102 T N 1.336 115.930 114.554 0.066 0.000 2.746 102 T HA -0.151 4.200 4.350 0.001 0.000 0.267 102 T C 2.317 177.038 174.700 0.035 0.000 1.039 102 T CA 1.695 63.818 62.100 0.037 0.000 1.142 102 T CB -0.731 68.155 68.868 0.029 0.000 0.866 102 T HN 0.509 nan 8.240 nan 0.000 0.444 103 S N 1.600 117.347 115.700 0.077 0.000 2.368 103 S HA -0.082 4.389 4.470 0.001 0.000 0.224 103 S C 1.793 176.417 174.600 0.039 0.000 1.029 103 S CA 0.964 59.210 58.200 0.078 0.000 0.988 103 S CB -1.136 62.147 63.200 0.138 0.000 0.838 103 S HN 0.518 nan 8.310 nan 0.000 0.462 104 F N 3.456 123.371 119.950 -0.059 0.000 2.102 104 F HA 0.087 4.614 4.527 0.001 0.000 0.298 104 F C 2.504 178.254 175.800 -0.083 0.000 1.105 104 F CA 0.972 58.914 58.000 -0.096 0.000 1.239 104 F CB -1.092 37.850 39.000 -0.098 0.000 0.991 104 F HN 0.274 nan 8.300 nan 0.000 0.474 105 A N 0.600 123.172 122.820 -0.415 0.000 1.933 105 A HA -0.025 4.295 4.320 0.001 0.000 0.218 105 A C 2.423 179.799 177.584 -0.346 0.000 1.175 105 A CA 1.844 53.585 52.037 -0.494 0.000 0.628 105 A CB -1.592 17.297 19.000 -0.184 0.000 0.814 105 A HN 0.577 nan 8.150 nan 0.000 0.444 106 A N -0.518 122.181 122.820 -0.200 0.000 1.930 106 A HA 0.178 4.499 4.320 0.001 0.000 0.217 106 A C 2.385 179.876 177.584 -0.156 0.000 1.175 106 A CA 1.775 53.733 52.037 -0.133 0.000 0.627 106 A CB -1.294 17.668 19.000 -0.063 0.000 0.815 106 A HN 0.683 nan 8.150 nan 0.000 0.443 107 G N -0.045 108.639 108.800 -0.193 0.000 2.421 107 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 107 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 107 G C 1.478 176.238 174.900 -0.233 0.000 1.171 107 G CA 1.203 46.199 45.100 -0.174 0.000 0.775 107 G HN 0.460 nan 8.290 nan 0.000 0.543 108 L N 1.513 122.471 121.223 -0.442 0.000 2.042 108 L HA 0.052 4.393 4.340 0.001 0.000 0.210 108 L C 3.059 179.665 176.870 -0.440 0.000 1.076 108 L CA 2.196 56.722 54.840 -0.523 0.000 0.749 108 L CB -0.771 40.835 42.059 -0.755 0.000 0.893 108 L HN 0.251 nan 8.230 nan 0.000 0.432 109 A N -1.927 120.729 122.820 -0.273 0.000 1.933 109 A HA -0.192 4.128 4.320 0.001 0.000 0.218 109 A C 2.252 179.811 177.584 -0.042 0.000 1.175 109 A CA 2.196 54.175 52.037 -0.096 0.000 0.628 109 A CB -1.107 17.857 19.000 -0.061 0.000 0.814 109 A HN 0.516 nan 8.150 nan 0.000 0.444 110 T N -0.820 113.701 114.554 -0.056 0.000 2.777 110 T HA -0.114 4.237 4.350 0.001 0.000 0.266 110 T C 1.605 176.321 174.700 0.027 0.000 1.040 110 T CA 1.517 63.613 62.100 -0.006 0.000 1.141 110 T CB -0.383 68.483 68.868 -0.002 0.000 0.868 110 T HN 0.523 nan 8.240 nan 0.000 0.444 111 F N 1.115 120.986 119.950 -0.131 0.000 2.171 111 F HA -0.105 4.423 4.527 0.001 0.000 0.300 111 F C 1.760 177.574 175.800 0.024 0.000 1.090 111 F CA 0.902 58.845 58.000 -0.094 0.000 1.293 111 F CB -0.465 38.431 39.000 -0.174 0.000 1.013 111 F HN 0.123 nan 8.300 nan 0.000 0.486 112 Y N 0.345 120.541 120.300 -0.174 0.000 2.497 112 Y HA -0.082 4.468 4.550 0.001 0.000 0.292 112 Y C 1.976 177.734 175.900 -0.237 0.000 1.137 112 Y CA 0.737 58.678 58.100 -0.266 0.000 1.285 112 Y CB -0.869 37.537 38.460 -0.090 0.000 0.991 112 Y HN 0.230 nan 8.280 nan 0.000 0.556 113 Q N -0.116 119.670 119.800 -0.023 0.000 2.247 113 Q HA 0.053 4.393 4.340 0.001 0.000 0.204 113 Q C 0.036 175.997 176.000 -0.064 0.000 0.872 113 Q CA 0.023 55.806 55.803 -0.034 0.000 0.951 113 Q CB 0.166 28.903 28.738 -0.002 0.000 1.099 113 Q HN 0.534 nan 8.270 nan 0.000 0.501 114 Q N 0.735 120.450 119.800 -0.141 0.000 2.434 114 Q HA -0.180 4.160 4.340 0.001 0.000 0.299 114 Q C -0.468 175.527 176.000 -0.009 0.000 1.286 114 Q CA 0.839 56.578 55.803 -0.107 0.000 0.872 114 Q CB -0.625 28.055 28.738 -0.097 0.000 1.193 114 Q HN 0.084 nan 8.270 nan 0.000 0.466 115 K N 0.432 120.840 120.400 0.014 0.000 2.118 115 K HA 0.428 4.749 4.320 0.001 0.000 0.254 115 K C 0.172 176.814 176.600 0.071 0.000 0.961 115 K CA -0.832 55.487 56.287 0.054 0.000 0.876 115 K CB 1.103 33.632 32.500 0.048 0.000 1.077 115 K HN 0.254 nan 8.250 nan 0.000 0.440 116 M N 2.905 122.564 119.600 0.098 0.000 2.246 116 M HA 0.021 4.502 4.480 0.001 0.000 0.350 116 M C -0.789 175.545 176.300 0.058 0.000 1.406 116 M CA -0.296 55.047 55.300 0.071 0.000 1.089 116 M CB 0.207 32.864 32.600 0.095 0.000 1.782 116 M HN 0.327 nan 8.290 nan 0.000 0.457 117 L N 5.894 127.124 121.223 0.012 0.000 2.296 117 L HA 0.751 5.092 4.340 0.001 0.000 0.286 117 L C -0.363 176.480 176.870 -0.045 0.000 1.023 117 L CA 0.081 54.920 54.840 -0.002 0.000 0.812 117 L CB 1.642 43.689 42.059 -0.021 0.000 1.223 117 L HN 0.704 nan 8.230 nan 0.000 0.421 118 G N 2.843 111.660 108.800 0.027 0.000 2.417 118 G HA2 0.290 4.250 3.960 0.001 0.000 0.320 118 G HA3 0.290 4.250 3.960 0.001 0.000 0.320 118 G C -1.414 173.569 174.900 0.139 0.000 1.204 118 G CA -0.320 44.808 45.100 0.047 0.000 0.923 118 G HN 0.792 nan 8.290 nan 0.000 0.466 119 H N 2.997 121.988 119.070 -0.132 0.000 2.661 119 H HA 0.366 4.923 4.556 0.001 0.000 0.290 119 H C -0.560 174.847 175.328 0.131 0.000 1.082 119 H CA -0.625 55.407 56.048 -0.026 0.000 1.234 119 H CB 1.183 30.890 29.762 -0.091 0.000 1.387 119 H HN 0.203 nan 8.280 nan 0.000 0.476 120 V N 5.745 125.758 119.914 0.165 0.000 2.488 120 V HA -0.026 4.095 4.120 0.001 0.000 0.277 120 V C 0.618 176.459 176.094 -0.422 0.000 1.046 120 V CA 0.067 62.400 62.300 0.055 0.000 0.986 120 V CB 0.807 32.679 31.823 0.082 0.000 0.989 120 V HN 1.014 nan 8.190 nan 0.000 0.475 121 E N 2.900 122.911 120.200 -0.315 0.000 2.326 121 E HA -0.156 4.195 4.350 0.001 0.000 0.195 121 E C -0.347 175.930 176.600 -0.539 0.000 1.367 121 E CA 0.389 56.562 56.400 -0.379 0.000 0.666 121 E CB -0.796 28.596 29.700 -0.514 0.000 1.147 121 E HN 1.016 nan 8.360 nan 0.000 0.384 122 A N 1.230 123.815 122.820 -0.393 0.000 2.324 122 A HA 0.775 5.096 4.320 0.001 0.000 0.330 122 A C 1.327 178.850 177.584 -0.100 0.000 1.165 122 A CA 0.486 52.322 52.037 -0.336 0.000 0.813 122 A CB 1.508 20.456 19.000 -0.087 0.000 1.197 122 A HN 1.368 nan 8.150 nan 0.000 0.484 123 G N 0.439 109.207 108.800 -0.053 0.000 2.176 123 G HA2 -0.158 3.803 3.960 0.001 0.000 0.232 123 G HA3 -0.158 3.803 3.960 0.001 0.000 0.232 123 G C 0.100 174.925 174.900 -0.125 0.000 0.986 123 G CA 0.074 45.127 45.100 -0.079 0.000 0.643 123 G HN 0.783 nan 8.290 nan 0.000 0.522 124 L N 1.092 122.243 121.223 -0.119 0.000 2.416 124 L HA 0.604 4.944 4.340 0.001 0.000 0.272 124 L C 0.669 177.377 176.870 -0.271 0.000 1.161 124 L CA -0.167 54.588 54.840 -0.141 0.000 0.845 124 L CB 0.525 42.527 42.059 -0.095 0.000 1.119 124 L HN 0.092 nan 8.230 nan 0.000 0.464 125 R N 0.801 121.077 120.500 -0.372 0.000 2.626 125 R HA 0.278 4.619 4.340 0.001 0.000 0.274 125 R C 0.263 176.265 176.300 -0.496 0.000 1.031 125 R CA -0.386 55.319 56.100 -0.657 0.000 0.898 125 R CB 1.876 31.242 30.300 -1.556 0.000 1.222 125 R HN 0.728 nan 8.270 nan 0.000 0.455 126 T N -3.708 110.636 114.554 -0.349 0.000 3.001 126 T HA 0.090 4.441 4.350 0.001 0.000 0.251 126 T C 0.446 175.176 174.700 0.050 0.000 1.040 126 T CA -0.088 61.956 62.100 -0.094 0.000 0.985 126 T CB -0.033 68.825 68.868 -0.017 0.000 1.011 126 T HN 0.738 nan 8.240 nan 0.000 0.509 127 W N 1.088 122.385 121.300 -0.005 0.000 3.520 127 W HA -0.184 4.476 4.660 0.001 0.000 0.305 127 W C 0.014 176.519 176.519 -0.022 0.000 1.150 127 W CA 0.159 57.494 57.345 -0.017 0.000 0.656 127 W CB -2.242 27.211 29.460 -0.012 0.000 2.198 127 W HN 0.363 nan 8.180 nan 0.000 1.417 128 N N 1.241 120.007 118.700 0.110 0.000 2.569 128 N HA 0.184 4.925 4.740 0.001 0.000 0.254 128 N C 1.100 176.605 175.510 -0.008 0.000 1.004 128 N CA -0.134 52.957 53.050 0.068 0.000 0.904 128 N CB 0.852 39.395 38.487 0.094 0.000 1.165 128 N HN 0.304 nan 8.380 nan 0.000 0.513 129 K N 1.857 122.187 120.400 -0.117 0.000 2.442 129 K HA -0.149 4.172 4.320 0.001 0.000 0.200 129 K C -0.186 176.248 176.600 -0.277 0.000 1.045 129 K CA 1.404 57.532 56.287 -0.265 0.000 0.937 129 K CB -0.121 32.108 32.500 -0.451 0.000 0.757 129 K HN 0.409 nan 8.250 nan 0.000 0.474 130 Y N 0.463 120.827 120.300 0.106 0.000 2.612 130 Y HA 0.313 4.864 4.550 0.001 0.000 0.250 130 Y C -0.122 175.847 175.900 0.114 0.000 1.175 130 Y CA -0.831 57.338 58.100 0.114 0.000 1.205 130 Y CB 1.228 39.680 38.460 -0.013 0.000 1.201 130 Y HN 0.035 nan 8.280 nan 0.000 0.532 131 S N 2.199 118.018 115.700 0.198 0.000 2.446 131 S HA 0.336 4.807 4.470 0.001 0.000 0.230 131 S C -3.208 171.439 174.600 0.078 0.000 1.051 131 S CA -1.091 57.193 58.200 0.140 0.000 1.113 131 S CB 0.942 64.211 63.200 0.114 0.000 1.184 131 S HN -0.118 nan 8.310 nan 0.000 0.435 132 P HA 0.374 nan 4.420 nan 0.000 0.282 132 P C -1.053 176.334 177.300 0.144 0.000 1.249 132 P CA -0.484 62.672 63.100 0.094 0.000 0.806 132 P CB 0.521 32.245 31.700 0.041 0.000 0.984 133 F N 5.428 125.407 119.950 0.047 0.000 2.444 133 F HA 0.480 5.008 4.527 0.001 0.000 0.342 133 F C -1.965 173.860 175.800 0.042 0.000 1.121 133 F CA -2.843 55.195 58.000 0.063 0.000 0.997 133 F CB 2.059 41.144 39.000 0.142 0.000 1.130 133 F HN 0.161 nan 8.300 nan 0.000 0.454 134 P HA 0.152 nan 4.420 nan 0.000 0.263 134 P C 0.212 177.327 177.300 -0.309 0.000 1.448 134 P CA 0.272 62.919 63.100 -0.755 0.000 0.983 134 P CB 0.462 31.610 31.700 -0.920 0.000 1.481 135 E N 0.844 120.939 120.200 -0.175 0.000 2.118 135 E HA -0.220 4.130 4.350 0.001 0.000 0.195 135 E C 1.930 178.467 176.600 -0.105 0.000 0.992 135 E CA 1.311 57.647 56.400 -0.106 0.000 0.804 135 E CB -0.452 29.215 29.700 -0.054 0.000 0.741 135 E HN 0.271 nan 8.360 nan 0.000 0.458 136 E N 0.175 120.319 120.200 -0.094 0.000 2.051 136 E HA -0.194 4.156 4.350 0.001 0.000 0.192 136 E C 1.879 178.390 176.600 -0.148 0.000 0.991 136 E CA 1.253 57.585 56.400 -0.113 0.000 0.799 136 E CB -0.185 29.464 29.700 -0.086 0.000 0.748 136 E HN 0.177 nan 8.360 nan 0.000 0.449 137 M N 0.663 120.164 119.600 -0.165 0.000 2.117 137 M HA -0.097 4.384 4.480 0.001 0.000 0.262 137 M C 1.426 177.552 176.300 -0.290 0.000 1.065 137 M CA 1.494 56.664 55.300 -0.217 0.000 1.114 137 M CB -0.507 31.960 32.600 -0.222 0.000 1.361 137 M HN 0.075 nan 8.290 nan 0.000 0.408 138 N N 0.774 119.302 118.700 -0.287 0.000 2.036 138 N HA -0.207 4.533 4.740 0.001 0.000 0.195 138 N C 1.652 177.061 175.510 -0.168 0.000 1.037 138 N CA 2.042 54.923 53.050 -0.282 0.000 0.855 138 N CB -0.713 37.690 38.487 -0.140 0.000 1.033 138 N HN 0.604 nan 8.380 nan 0.000 0.423 139 R N 0.886 121.325 120.500 -0.101 0.000 2.148 139 R HA 0.010 4.351 4.340 0.001 0.000 0.223 139 R C 1.622 177.886 176.300 -0.059 0.000 1.088 139 R CA 0.981 57.066 56.100 -0.026 0.000 0.985 139 R CB -0.385 29.935 30.300 0.034 0.000 0.880 139 R HN 0.362 nan 8.270 nan 0.000 0.451 140 Q N 0.938 120.668 119.800 -0.118 0.000 2.137 140 Q HA 0.044 4.384 4.340 0.001 0.000 0.198 140 Q C 2.303 178.243 176.000 -0.099 0.000 0.960 140 Q CA 1.037 56.778 55.803 -0.104 0.000 0.847 140 Q CB 0.011 28.682 28.738 -0.112 0.000 0.915 140 Q HN 0.359 nan 8.270 nan 0.000 0.448 141 L N -0.025 121.103 121.223 -0.159 0.000 2.027 141 L HA -0.154 4.186 4.340 0.001 0.000 0.206 141 L C 2.383 179.239 176.870 -0.025 0.000 1.074 141 L CA 1.251 56.013 54.840 -0.130 0.000 0.745 141 L CB -0.601 41.231 42.059 -0.378 0.000 0.898 141 L HN 0.196 nan 8.230 nan 0.000 0.433 142 T N -0.354 114.173 114.554 -0.045 0.000 2.833 142 T HA -0.123 4.227 4.350 0.001 0.000 0.269 142 T C 1.794 176.373 174.700 -0.201 0.000 1.054 142 T CA 1.225 63.227 62.100 -0.163 0.000 1.135 142 T CB -0.467 68.146 68.868 -0.426 0.000 0.869 142 T HN 0.575 nan 8.240 nan 0.000 0.466 143 G N 0.715 109.465 108.800 -0.083 0.000 2.408 143 G HA2 -0.134 3.827 3.960 0.001 0.000 0.217 143 G HA3 -0.134 3.827 3.960 0.001 0.000 0.217 143 G C 1.649 176.620 174.900 0.117 0.000 1.150 143 G CA 0.544 45.710 45.100 0.110 0.000 0.776 143 G HN 0.438 nan 8.290 nan 0.000 0.542 144 V N 0.840 120.759 119.914 0.008 0.000 2.453 144 V HA -0.068 4.053 4.120 0.001 0.000 0.247 144 V C 2.813 178.863 176.094 -0.072 0.000 1.048 144 V CA 1.679 63.966 62.300 -0.021 0.000 1.049 144 V CB -0.207 31.582 31.823 -0.056 0.000 0.672 144 V HN 0.377 nan 8.190 nan 0.000 0.457 145 M N -0.299 119.233 119.600 -0.113 0.000 2.349 145 M HA 0.148 4.628 4.480 0.001 0.000 0.266 145 M C 1.202 177.436 176.300 -0.109 0.000 1.076 145 M CA 0.610 55.808 55.300 -0.170 0.000 1.126 145 M CB -0.240 32.251 32.600 -0.182 0.000 1.392 145 M HN 0.301 nan 8.290 nan 0.000 0.440 146 A N 1.115 123.858 122.820 -0.129 0.000 2.483 146 A HA -0.007 4.314 4.320 0.001 0.000 0.238 146 A C 0.449 177.886 177.584 -0.244 0.000 1.070 146 A CA -0.009 51.894 52.037 -0.224 0.000 0.770 146 A CB 0.147 18.921 19.000 -0.377 0.000 1.008 146 A HN 0.341 nan 8.150 nan 0.000 0.497 147 D N 0.235 120.494 120.400 -0.235 0.000 2.338 147 D HA 0.154 4.795 4.640 0.001 0.000 0.208 147 D C 0.147 176.297 176.300 -0.250 0.000 0.997 147 D CA 0.892 54.786 54.000 -0.176 0.000 0.880 147 D CB 0.460 41.181 40.800 -0.131 0.000 0.980 147 D HN 0.518 nan 8.370 nan 0.000 0.509 148 I N 0.796 121.121 120.570 -0.409 0.000 2.619 148 I HA 0.153 4.323 4.170 0.001 0.000 0.292 148 I C -1.456 174.215 176.117 -0.743 0.000 1.100 148 I CA -0.626 60.422 61.300 -0.420 0.000 1.043 148 I CB 2.240 40.048 38.000 -0.320 0.000 1.239 148 I HN -0.155 nan 8.210 nan 0.000 0.420 149 H N 7.312 126.166 119.070 -0.359 0.000 2.505 149 H HA 0.359 4.915 4.556 0.001 0.000 0.338 149 H C -1.497 173.604 175.328 -0.380 0.000 1.057 149 H CA -0.435 55.411 56.048 -0.335 0.000 1.202 149 H CB 1.530 31.231 29.762 -0.101 0.000 1.466 149 H HN 0.354 nan 8.280 nan 0.000 0.499 150 F N 1.357 121.396 119.950 0.148 0.000 2.311 150 F HA 0.212 4.740 4.527 0.001 0.000 0.371 150 F C 0.593 176.411 175.800 0.031 0.000 1.083 150 F CA -0.537 57.522 58.000 0.099 0.000 1.113 150 F CB 0.957 39.960 39.000 0.005 0.000 1.349 150 F HN 0.219 nan 8.300 nan 0.000 0.470 151 S N 5.070 120.894 115.700 0.207 0.000 2.525 151 S HA 0.253 4.724 4.470 0.001 0.000 0.278 151 S C -1.499 173.186 174.600 0.142 0.000 1.234 151 S CA -1.058 57.212 58.200 0.116 0.000 1.058 151 S CB 1.506 64.760 63.200 0.091 0.000 0.983 151 S HN 0.353 nan 8.310 nan 0.000 0.495 152 P HA -0.026 nan 4.420 nan 0.000 0.217 152 P C 0.647 178.078 177.300 0.218 0.000 1.151 152 P CA 1.091 64.285 63.100 0.157 0.000 0.828 152 P CB -0.096 31.713 31.700 0.182 0.000 0.788 153 T N -4.858 109.805 114.554 0.181 0.000 2.831 153 T HA 0.362 4.712 4.350 0.001 0.000 0.287 153 T C 0.969 175.729 174.700 0.100 0.000 1.070 153 T CA -0.854 61.333 62.100 0.146 0.000 1.010 153 T CB 2.203 71.113 68.868 0.071 0.000 1.264 153 T HN -0.182 nan 8.240 nan 0.000 0.532 154 K N -0.195 120.239 120.400 0.056 0.000 2.097 154 K HA -0.100 4.220 4.320 0.001 0.000 0.205 154 K C 2.216 178.834 176.600 0.030 0.000 1.050 154 K CA 1.262 57.568 56.287 0.031 0.000 0.938 154 K CB -0.183 32.316 32.500 -0.002 0.000 0.718 154 K HN 0.710 nan 8.250 nan 0.000 0.442 155 Q N -0.034 119.785 119.800 0.032 0.000 2.124 155 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 155 Q C 1.819 177.854 176.000 0.057 0.000 0.977 155 Q CA 1.431 57.262 55.803 0.046 0.000 0.850 155 Q CB -0.109 28.657 28.738 0.047 0.000 0.901 155 Q HN 0.428 nan 8.270 nan 0.000 0.429 156 A N 1.116 123.968 122.820 0.053 0.000 1.902 156 A HA -0.232 4.089 4.320 0.001 0.000 0.217 156 A C 2.001 179.593 177.584 0.013 0.000 1.181 156 A CA 1.714 53.770 52.037 0.031 0.000 0.623 156 A CB -0.570 18.455 19.000 0.041 0.000 0.818 156 A HN 0.375 nan 8.150 nan 0.000 0.443 157 K N -0.128 120.284 120.400 0.020 0.000 2.026 157 K HA -0.204 4.117 4.320 0.001 0.000 0.208 157 K C 1.894 178.489 176.600 -0.008 0.000 1.048 157 K CA 1.766 58.048 56.287 -0.009 0.000 0.929 157 K CB -0.227 32.273 32.500 0.000 0.000 0.713 157 K HN 0.615 nan 8.250 nan 0.000 0.439 158 E N 0.212 120.424 120.200 0.020 0.000 2.118 158 E HA -0.185 4.166 4.350 0.001 0.000 0.195 158 E C 1.838 178.488 176.600 0.083 0.000 0.992 158 E CA 1.071 57.493 56.400 0.036 0.000 0.804 158 E CB -0.067 29.657 29.700 0.040 0.000 0.741 158 E HN 0.354 nan 8.360 nan 0.000 0.458 159 N N 0.710 119.482 118.700 0.120 0.000 2.120 159 N HA -0.133 4.607 4.740 0.001 0.000 0.188 159 N C 1.904 177.514 175.510 0.167 0.000 1.024 159 N CA 0.898 54.094 53.050 0.243 0.000 0.852 159 N CB -0.226 38.333 38.487 0.119 0.000 1.003 159 N HN 0.174 nan 8.380 nan 0.000 0.424 160 L N 0.537 121.770 121.223 0.017 0.000 2.056 160 L HA -0.057 4.284 4.340 0.001 0.000 0.207 160 L C 2.208 179.052 176.870 -0.044 0.000 1.078 160 L CA 0.637 55.434 54.840 -0.072 0.000 0.749 160 L CB -0.426 41.485 42.059 -0.246 0.000 0.901 160 L HN 0.107 nan 8.230 nan 0.000 0.433 161 L N -0.183 121.023 121.223 -0.029 0.000 2.042 161 L HA -0.208 4.132 4.340 0.001 0.000 0.210 161 L C 2.822 179.693 176.870 0.002 0.000 1.076 161 L CA 1.221 56.047 54.840 -0.024 0.000 0.749 161 L CB -0.818 41.228 42.059 -0.022 0.000 0.893 161 L HN 0.250 nan 8.230 nan 0.000 0.432 162 A N -0.330 122.511 122.820 0.036 0.000 2.125 162 A HA -0.179 4.142 4.320 0.001 0.000 0.219 162 A C 1.951 179.555 177.584 0.033 0.000 1.156 162 A CA 1.377 53.428 52.037 0.023 0.000 0.671 162 A CB -0.367 18.646 19.000 0.022 0.000 0.794 162 A HN 0.499 nan 8.150 nan 0.000 0.459 163 E N -1.607 118.636 120.200 0.072 0.000 2.479 163 E HA 0.294 4.645 4.350 0.001 0.000 0.193 163 E C 1.022 177.634 176.600 0.019 0.000 1.049 163 E CA 0.211 56.651 56.400 0.066 0.000 0.870 163 E CB 0.012 29.773 29.700 0.101 0.000 0.944 163 E HN 0.686 nan 8.360 nan 0.000 0.492 164 G N 2.107 110.909 108.800 0.002 0.000 2.143 164 G HA2 -0.250 3.710 3.960 0.001 0.000 0.249 164 G HA3 -0.250 3.710 3.960 0.001 0.000 0.249 164 G C 0.194 175.086 174.900 -0.014 0.000 0.981 164 G CA -0.077 45.018 45.100 -0.008 0.000 0.665 164 G HN 0.001 nan 8.290 nan 0.000 0.528 165 K N 0.830 121.210 120.400 -0.034 0.000 2.380 165 K HA 0.195 4.516 4.320 0.001 0.000 0.267 165 K C 0.249 176.828 176.600 -0.035 0.000 0.990 165 K CA -0.463 55.795 56.287 -0.048 0.000 0.946 165 K CB 0.470 32.868 32.500 -0.170 0.000 0.937 165 K HN 0.276 nan 8.250 nan 0.000 0.491 166 D N 2.587 122.987 120.400 -0.000 0.000 2.382 166 D HA 0.043 4.684 4.640 0.001 0.000 0.259 166 D C -1.650 174.634 176.300 -0.027 0.000 1.224 166 D CA -1.954 52.046 54.000 -0.000 0.000 0.894 166 D CB 0.908 41.725 40.800 0.028 0.000 1.127 166 D HN 0.067 nan 8.370 nan 0.000 0.487 167 P HA -0.153 nan 4.420 nan 0.000 0.216 167 P C 0.848 178.074 177.300 -0.123 0.000 1.153 167 P CA 1.558 64.611 63.100 -0.079 0.000 0.858 167 P CB 0.146 31.808 31.700 -0.063 0.000 0.789 168 A N -0.904 121.859 122.820 -0.094 0.000 2.172 168 A HA -0.085 4.236 4.320 0.001 0.000 0.216 168 A C 1.877 179.372 177.584 -0.148 0.000 1.154 168 A CA 1.840 53.803 52.037 -0.124 0.000 0.701 168 A CB -1.499 17.478 19.000 -0.039 0.000 0.789 168 A HN 0.358 nan 8.150 nan 0.000 0.465 169 T N -2.762 111.752 114.554 -0.067 0.000 3.069 169 T HA 0.484 4.834 4.350 0.001 0.000 0.252 169 T C 0.267 175.014 174.700 0.078 0.000 1.053 169 T CA -0.180 61.953 62.100 0.055 0.000 0.964 169 T CB -0.429 68.513 68.868 0.122 0.000 1.005 169 T HN 0.239 nan 8.240 nan 0.000 0.532 170 I N 1.238 121.725 120.570 -0.138 0.000 2.406 170 I HA 0.531 4.702 4.170 0.001 0.000 0.290 170 I C -1.172 174.790 176.117 -0.258 0.000 0.999 170 I CA -1.288 59.980 61.300 -0.053 0.000 1.124 170 I CB 1.602 39.553 38.000 -0.080 0.000 1.289 170 I HN 0.012 nan 8.210 nan 0.000 0.441 171 F N 4.806 124.806 119.950 0.083 0.000 2.507 171 F HA 0.443 4.971 4.527 0.001 0.000 0.325 171 F C -0.026 175.873 175.800 0.165 0.000 1.116 171 F CA -1.056 57.032 58.000 0.147 0.000 0.930 171 F CB 1.948 41.094 39.000 0.243 0.000 1.146 171 F HN 0.014 nan 8.300 nan 0.000 0.447 172 V N 2.507 122.597 119.914 0.294 0.000 2.353 172 V HA 0.123 4.244 4.120 0.001 0.000 0.264 172 V C 0.744 177.037 176.094 0.331 0.000 1.049 172 V CA 0.119 62.578 62.300 0.265 0.000 0.896 172 V CB 0.507 32.452 31.823 0.204 0.000 1.025 172 V HN 1.026 nan 8.190 nan 0.000 0.475 173 T N 0.700 115.424 114.554 0.284 0.000 3.015 173 T HA 0.495 4.845 4.350 0.001 0.000 0.250 173 T C 0.920 175.624 174.700 0.007 0.000 1.057 173 T CA 0.474 62.688 62.100 0.189 0.000 1.066 173 T CB 0.504 69.454 68.868 0.137 0.000 0.959 173 T HN 1.492 nan 8.240 nan 0.000 0.488 174 G N 1.279 110.081 108.800 0.003 0.000 2.603 174 G HA2 -0.051 3.910 3.960 0.001 0.000 0.686 174 G HA3 -0.051 3.910 3.960 0.001 0.000 0.686 174 G C -1.251 173.594 174.900 -0.091 0.000 1.286 174 G CA -0.608 44.347 45.100 -0.241 0.000 0.871 174 G HN 0.535 nan 8.290 nan 0.000 0.568 175 N N 0.202 118.861 118.700 -0.068 0.000 2.422 175 N HA 0.412 5.152 4.740 0.001 0.000 0.266 175 N C 1.934 177.393 175.510 -0.086 0.000 1.007 175 N CA 0.445 53.476 53.050 -0.032 0.000 0.941 175 N CB 1.331 39.825 38.487 0.012 0.000 1.115 175 N HN 0.970 nan 8.380 nan 0.000 0.492 176 T N 0.718 115.221 114.554 -0.084 0.000 2.946 176 T HA -0.135 4.216 4.350 0.001 0.000 0.271 176 T C 1.752 176.374 174.700 -0.129 0.000 1.104 176 T CA 1.107 63.134 62.100 -0.123 0.000 1.114 176 T CB -0.114 68.676 68.868 -0.130 0.000 0.867 176 T HN 0.463 nan 8.240 nan 0.000 0.513 177 A N 1.913 124.676 122.820 -0.096 0.000 1.948 177 A HA 0.009 4.329 4.320 0.001 0.000 0.220 177 A C 2.341 179.847 177.584 -0.130 0.000 1.177 177 A CA 1.601 53.579 52.037 -0.098 0.000 0.636 177 A CB -0.841 18.122 19.000 -0.061 0.000 0.815 177 A HN 0.642 nan 8.150 nan 0.000 0.449 178 I N -0.185 120.310 120.570 -0.124 0.000 2.286 178 I HA -0.239 3.931 4.170 0.001 0.000 0.248 178 I C 1.834 177.839 176.117 -0.187 0.000 1.115 178 I CA 1.502 62.715 61.300 -0.144 0.000 1.392 178 I CB -0.628 37.300 38.000 -0.120 0.000 1.065 178 I HN 0.232 nan 8.210 nan 0.000 0.418 179 D N 1.529 121.812 120.400 -0.195 0.000 2.123 179 D HA -0.191 4.450 4.640 0.001 0.000 0.196 179 D C 2.290 178.509 176.300 -0.135 0.000 0.992 179 D CA 1.603 55.474 54.000 -0.214 0.000 0.833 179 D CB -0.310 40.375 40.800 -0.192 0.000 0.954 179 D HN 0.344 nan 8.370 nan 0.000 0.455 180 A N 0.560 123.323 122.820 -0.095 0.000 1.986 180 A HA -0.185 4.136 4.320 0.001 0.000 0.220 180 A C 2.244 179.797 177.584 -0.052 0.000 1.171 180 A CA 1.091 53.152 52.037 0.039 0.000 0.640 180 A CB -0.880 18.121 19.000 0.002 0.000 0.811 180 A HN 0.264 nan 8.150 nan 0.000 0.451 181 L N -1.081 120.015 121.223 -0.211 0.000 2.127 181 L HA -0.225 4.115 4.340 0.001 0.000 0.211 181 L C 2.409 179.187 176.870 -0.154 0.000 1.089 181 L CA 1.754 56.445 54.840 -0.249 0.000 0.757 181 L CB -0.455 41.455 42.059 -0.248 0.000 0.899 181 L HN 0.354 nan 8.230 nan 0.000 0.434 182 K N -0.841 119.475 120.400 -0.140 0.000 2.280 182 K HA -0.106 4.215 4.320 0.001 0.000 0.202 182 K C 1.880 178.415 176.600 -0.109 0.000 1.047 182 K CA 1.479 57.692 56.287 -0.124 0.000 0.942 182 K CB -0.066 32.341 32.500 -0.156 0.000 0.739 182 K HN 0.309 nan 8.250 nan 0.000 0.457 183 T N -0.690 113.790 114.554 -0.124 0.000 3.044 183 T HA -0.067 4.283 4.350 0.001 0.000 0.237 183 T C 1.999 176.569 174.700 -0.216 0.000 1.001 183 T CA 1.254 63.214 62.100 -0.233 0.000 1.160 183 T CB -0.061 68.499 68.868 -0.515 0.000 0.889 183 T HN 0.373 nan 8.240 nan 0.000 0.442 184 T N 0.783 115.251 114.554 -0.143 0.000 2.951 184 T HA 0.056 4.407 4.350 0.001 0.000 0.268 184 T C 0.887 175.589 174.700 0.003 0.000 1.073 184 T CA 0.306 62.396 62.100 -0.017 0.000 1.134 184 T CB -0.629 68.368 68.868 0.214 0.000 0.884 184 T HN 0.098 nan 8.240 nan 0.000 0.479 185 V N 2.385 122.272 119.914 -0.044 0.000 2.408 185 V HA 0.387 4.507 4.120 0.001 0.000 0.267 185 V C -0.455 175.630 176.094 -0.015 0.000 1.047 185 V CA -0.642 61.632 62.300 -0.044 0.000 0.937 185 V CB 0.822 32.602 31.823 -0.072 0.000 0.999 185 V HN 0.369 nan 8.190 nan 0.000 0.472 186 Q N 4.372 124.194 119.800 0.037 0.000 2.307 186 Q HA 0.319 4.659 4.340 0.001 0.000 0.262 186 Q C 1.152 177.210 176.000 0.097 0.000 0.961 186 Q CA -0.743 55.109 55.803 0.082 0.000 0.882 186 Q CB 1.653 30.484 28.738 0.154 0.000 1.264 186 Q HN 0.631 nan 8.270 nan 0.000 0.446 187 K N 1.703 122.137 120.400 0.057 0.000 2.113 187 K HA -0.210 4.110 4.320 0.001 0.000 0.208 187 K C -0.200 176.446 176.600 0.077 0.000 1.047 187 K CA 1.778 58.096 56.287 0.051 0.000 0.928 187 K CB 0.056 32.574 32.500 0.030 0.000 0.716 187 K HN 0.482 nan 8.250 nan 0.000 0.446 188 D N -0.048 120.403 120.400 0.085 0.000 2.349 188 D HA -0.040 4.600 4.640 0.001 0.000 0.215 188 D C 0.253 176.628 176.300 0.125 0.000 1.016 188 D CA -0.139 53.910 54.000 0.082 0.000 0.870 188 D CB -0.518 40.310 40.800 0.046 0.000 0.917 188 D HN 0.209 nan 8.370 nan 0.000 0.524 189 Y N 2.168 122.497 120.300 0.049 0.000 3.142 189 Y HA -0.190 4.361 4.550 0.001 0.000 0.347 189 Y C 0.298 176.266 175.900 0.113 0.000 1.269 189 Y CA 0.928 59.073 58.100 0.075 0.000 1.560 189 Y CB 0.126 38.616 38.460 0.049 0.000 1.220 189 Y HN 0.041 nan 8.280 nan 0.000 0.626 190 H N 6.263 124.888 119.070 -0.741 0.000 2.865 190 H HA 0.331 4.887 4.556 0.001 0.000 0.362 190 H C -1.810 173.214 175.328 -0.507 0.000 1.114 190 H CA -0.711 55.080 56.048 -0.429 0.000 1.208 190 H CB 1.365 30.976 29.762 -0.251 0.000 1.727 190 H HN 0.847 nan 8.280 nan 0.000 0.534 191 H N 5.796 124.466 119.070 -0.665 0.000 3.087 191 H HA 0.149 4.705 4.556 0.001 0.000 0.348 191 H C -2.343 172.764 175.328 -0.367 0.000 1.092 191 H CA -1.440 54.433 56.048 -0.292 0.000 1.285 191 H CB 2.825 32.625 29.762 0.063 0.000 1.875 191 H HN 0.364 nan 8.280 nan 0.000 0.512 192 P HA -0.132 nan 4.420 nan 0.000 0.217 192 P C 1.666 178.969 177.300 0.006 0.000 1.148 192 P CA 1.112 64.148 63.100 -0.107 0.000 0.834 192 P CB 0.631 32.275 31.700 -0.094 0.000 0.783 193 I N -0.960 119.742 120.570 0.220 0.000 2.202 193 I HA -0.194 3.977 4.170 0.001 0.000 0.242 193 I C 2.561 178.588 176.117 -0.150 0.000 1.091 193 I CA 1.211 62.484 61.300 -0.044 0.000 1.368 193 I CB -0.637 37.327 38.000 -0.060 0.000 1.058 193 I HN -0.153 nan 8.210 nan 0.000 0.410 194 L N 0.112 121.196 121.223 -0.233 0.000 2.201 194 L HA -0.137 4.204 4.340 0.001 0.000 0.212 194 L C 2.467 179.235 176.870 -0.168 0.000 1.105 194 L CA 0.949 55.626 54.840 -0.273 0.000 0.775 194 L CB -0.555 41.279 42.059 -0.375 0.000 0.913 194 L HN 0.259 nan 8.230 nan 0.000 0.440 195 E N -0.213 119.879 120.200 -0.180 0.000 2.158 195 E HA -0.124 4.227 4.350 0.001 0.000 0.191 195 E C 1.496 178.060 176.600 -0.060 0.000 0.982 195 E CA 0.571 56.890 56.400 -0.135 0.000 0.823 195 E CB -0.201 29.379 29.700 -0.201 0.000 0.766 195 E HN 0.334 nan 8.360 nan 0.000 0.468 196 N N 0.912 119.586 118.700 -0.043 0.000 2.398 196 N HA -0.056 4.685 4.740 0.001 0.000 0.188 196 N C 1.600 177.120 175.510 0.016 0.000 1.122 196 N CA -0.042 53.009 53.050 0.002 0.000 0.866 196 N CB 0.052 38.556 38.487 0.028 0.000 0.970 196 N HN 0.055 nan 8.380 nan 0.000 0.462 197 L N 0.232 121.451 121.223 -0.006 0.000 1.989 197 L HA 0.003 4.344 4.340 0.001 0.000 0.211 197 L C 1.506 178.382 176.870 0.011 0.000 1.071 197 L CA 1.993 56.839 54.840 0.009 0.000 0.749 197 L CB -1.038 41.006 42.059 -0.025 0.000 0.890 197 L HN 0.364 nan 8.230 nan 0.000 0.431 198 G N -1.276 107.523 108.800 -0.002 0.000 2.543 198 G HA2 -0.391 3.569 3.960 0.001 0.000 0.286 198 G HA3 -0.391 3.569 3.960 0.001 0.000 0.286 198 G C 0.631 175.528 174.900 -0.005 0.000 1.153 198 G CA 0.360 45.459 45.100 -0.000 0.000 0.968 198 G HN 0.344 nan 8.290 nan 0.000 0.544 199 D N 2.063 122.458 120.400 -0.008 0.000 2.350 199 D HA 0.111 4.752 4.640 0.001 0.000 0.213 199 D C 0.854 177.132 176.300 -0.037 0.000 1.031 199 D CA 0.083 54.071 54.000 -0.020 0.000 0.861 199 D CB -0.233 40.555 40.800 -0.020 0.000 0.926 199 D HN 0.286 nan 8.370 nan 0.000 0.520 200 N N 1.614 120.300 118.700 -0.023 0.000 2.492 200 N HA 0.069 4.809 4.740 0.001 0.000 0.262 200 N C 0.198 175.679 175.510 -0.049 0.000 1.202 200 N CA 0.052 53.083 53.050 -0.031 0.000 0.926 200 N CB 0.519 39.014 38.487 0.013 0.000 1.078 200 N HN -0.099 nan 8.380 nan 0.000 0.454 201 R N 0.987 121.418 120.500 -0.116 0.000 2.390 201 R HA 0.271 4.612 4.340 0.001 0.000 0.291 201 R C -0.251 176.050 176.300 0.001 0.000 1.070 201 R CA -0.600 55.416 56.100 -0.140 0.000 1.014 201 R CB 0.225 30.218 30.300 -0.511 0.000 1.007 201 R HN 0.425 nan 8.270 nan 0.000 0.466 202 L N 4.391 125.664 121.223 0.085 0.000 2.276 202 L HA 0.450 4.791 4.340 0.001 0.000 0.286 202 L C -0.838 176.128 176.870 0.160 0.000 1.061 202 L CA 0.122 55.031 54.840 0.116 0.000 0.807 202 L CB 0.574 42.683 42.059 0.083 0.000 1.177 202 L HN 0.578 nan 8.230 nan 0.000 0.429 203 I N 6.193 126.868 120.570 0.175 0.000 2.362 203 I HA 0.305 4.476 4.170 0.001 0.000 0.289 203 I C -0.951 175.309 176.117 0.239 0.000 0.994 203 I CA -0.719 60.704 61.300 0.206 0.000 1.158 203 I CB 1.725 39.871 38.000 0.243 0.000 1.315 203 I HN 0.467 nan 8.210 nan 0.000 0.451 204 L N 8.011 129.369 121.223 0.226 0.000 2.329 204 L HA 0.643 4.984 4.340 0.001 0.000 0.279 204 L C -0.773 176.285 176.870 0.312 0.000 1.014 204 L CA -0.229 54.762 54.840 0.251 0.000 0.814 204 L CB 1.566 43.733 42.059 0.180 0.000 1.257 204 L HN 0.647 nan 8.230 nan 0.000 0.424 205 M N 4.551 124.367 119.600 0.360 0.000 2.327 205 M HA 0.639 5.120 4.480 0.001 0.000 0.298 205 M C -1.394 175.155 176.300 0.414 0.000 1.065 205 M CA -0.247 55.283 55.300 0.384 0.000 0.916 205 M CB 1.984 34.769 32.600 0.307 0.000 1.630 205 M HN 0.778 nan 8.290 nan 0.000 0.442 206 T N 1.781 116.525 114.554 0.317 0.000 2.928 206 T HA 0.883 5.234 4.350 0.001 0.000 0.296 206 T C -1.066 173.698 174.700 0.107 0.000 1.000 206 T CA -0.754 61.486 62.100 0.233 0.000 0.989 206 T CB 1.681 70.726 68.868 0.295 0.000 1.005 206 T HN 0.810 nan 8.240 nan 0.000 0.442 207 A N 2.612 125.372 122.820 -0.100 0.000 2.446 207 A HA 0.668 4.988 4.320 0.001 0.000 0.282 207 A C 0.053 177.391 177.584 -0.411 0.000 1.102 207 A CA -0.728 51.218 52.037 -0.153 0.000 0.737 207 A CB 0.712 19.626 19.000 -0.144 0.000 1.212 207 A HN 1.007 nan 8.150 nan 0.000 0.434 208 H N 1.378 120.406 119.070 -0.071 0.000 2.735 208 H HA 0.177 4.734 4.556 0.001 0.000 0.250 208 H C 0.336 175.566 175.328 -0.163 0.000 0.948 208 H CA -0.182 55.753 56.048 -0.188 0.000 1.137 208 H CB 0.225 29.929 29.762 -0.097 0.000 1.440 208 H HN 0.570 nan 8.280 nan 0.000 0.444 209 R N 2.239 122.760 120.500 0.036 0.000 2.587 209 R HA -0.077 4.264 4.340 0.001 0.000 0.268 209 R C 1.312 177.606 176.300 -0.010 0.000 0.978 209 R CA 0.292 56.402 56.100 0.017 0.000 1.097 209 R CB 0.643 30.956 30.300 0.022 0.000 0.917 209 R HN 0.443 nan 8.270 nan 0.000 0.414 210 R N 2.366 122.876 120.500 0.017 0.000 2.080 210 R HA -0.213 4.127 4.340 0.001 0.000 0.236 210 R C 1.893 178.198 176.300 0.008 0.000 1.137 210 R CA 2.017 58.130 56.100 0.022 0.000 0.943 210 R CB -0.168 30.169 30.300 0.061 0.000 0.846 210 R HN 0.569 nan 8.270 nan 0.000 0.431 211 E N 0.476 120.686 120.200 0.016 0.000 2.130 211 E HA -0.189 4.161 4.350 0.001 0.000 0.196 211 E C 1.598 178.188 176.600 -0.016 0.000 0.998 211 E CA 1.413 57.816 56.400 0.006 0.000 0.806 211 E CB -0.198 29.512 29.700 0.016 0.000 0.738 211 E HN 0.316 nan 8.360 nan 0.000 0.459 212 N N -0.189 118.494 118.700 -0.030 0.000 2.376 212 N HA 0.001 4.741 4.740 0.001 0.000 0.177 212 N C 0.013 175.477 175.510 -0.078 0.000 1.024 212 N CA 0.389 53.402 53.050 -0.062 0.000 0.893 212 N CB 0.125 38.567 38.487 -0.075 0.000 0.980 212 N HN 0.159 nan 8.380 nan 0.000 0.439 213 L N 1.029 122.215 121.223 -0.062 0.000 2.404 213 L HA 0.390 4.731 4.340 0.001 0.000 0.277 213 L C 1.079 177.939 176.870 -0.016 0.000 1.184 213 L CA -0.388 54.425 54.840 -0.046 0.000 1.013 213 L CB 0.188 42.212 42.059 -0.058 0.000 1.318 213 L HN 0.127 nan 8.230 nan 0.000 0.435 214 G N 0.432 109.223 108.800 -0.016 0.000 2.649 214 G HA2 -0.047 3.914 3.960 0.001 0.000 0.078 214 G HA3 -0.047 3.914 3.960 0.001 0.000 0.078 214 G C 0.310 175.205 174.900 -0.008 0.000 1.110 214 G CA -0.260 44.837 45.100 -0.004 0.000 1.269 214 G HN 0.175 nan 8.290 nan 0.000 0.581 215 E N 0.906 121.098 120.200 -0.014 0.000 2.106 215 E HA -0.007 4.344 4.350 0.001 0.000 0.192 215 E C -0.224 176.357 176.600 -0.032 0.000 0.984 215 E CA 1.675 58.066 56.400 -0.016 0.000 0.806 215 E CB -0.793 28.897 29.700 -0.015 0.000 0.750 215 E HN 0.168 nan 8.360 nan 0.000 0.458 216 P HA -0.069 nan 4.420 nan 0.000 0.221 216 P C 1.515 178.733 177.300 -0.137 0.000 1.150 216 P CA 0.747 63.797 63.100 -0.084 0.000 0.800 216 P CB -0.033 31.616 31.700 -0.085 0.000 0.787 217 M N 0.361 119.882 119.600 -0.133 0.000 2.065 217 M HA -0.226 4.255 4.480 0.001 0.000 0.259 217 M C 2.253 178.468 176.300 -0.141 0.000 1.069 217 M CA 2.014 57.177 55.300 -0.227 0.000 1.110 217 M CB -1.692 30.876 32.600 -0.054 0.000 1.328 217 M HN 0.117 nan 8.290 nan 0.000 0.405 218 Q N -1.172 118.649 119.800 0.034 0.000 2.112 218 Q HA -0.155 4.186 4.340 0.001 0.000 0.206 218 Q C 1.920 177.928 176.000 0.012 0.000 0.987 218 Q CA 2.006 57.865 55.803 0.093 0.000 0.858 218 Q CB -1.237 27.532 28.738 0.052 0.000 0.905 218 Q HN 0.544 nan 8.270 nan 0.000 0.420 219 G N 0.711 109.476 108.800 -0.058 0.000 2.422 219 G HA2 -0.135 3.825 3.960 0.001 0.000 0.218 219 G HA3 -0.135 3.825 3.960 0.001 0.000 0.218 219 G C 1.427 176.235 174.900 -0.153 0.000 1.140 219 G CA 0.902 45.952 45.100 -0.085 0.000 0.775 219 G HN 0.274 nan 8.290 nan 0.000 0.545 220 M N -0.555 118.885 119.600 -0.267 0.000 2.193 220 M HA 0.165 4.646 4.480 0.001 0.000 0.265 220 M C 2.252 178.302 176.300 -0.417 0.000 1.071 220 M CA 0.854 55.910 55.300 -0.407 0.000 1.140 220 M CB -0.276 32.002 32.600 -0.538 0.000 1.369 220 M HN 0.170 nan 8.290 nan 0.000 0.423 221 F N 0.946 120.751 119.950 -0.241 0.000 2.075 221 F HA -0.196 4.331 4.527 0.001 0.000 0.297 221 F C 2.532 178.217 175.800 -0.192 0.000 1.113 221 F CA 1.707 59.556 58.000 -0.252 0.000 1.218 221 F CB -0.987 37.879 39.000 -0.223 0.000 0.984 221 F HN 0.249 nan 8.300 nan 0.000 0.472 222 E N 0.472 120.700 120.200 0.048 0.000 2.097 222 E HA -0.260 4.091 4.350 0.001 0.000 0.196 222 E C 2.310 178.876 176.600 -0.056 0.000 1.000 222 E CA 1.192 57.588 56.400 -0.007 0.000 0.804 222 E CB -0.216 29.478 29.700 -0.009 0.000 0.740 222 E HN 0.322 nan 8.360 nan 0.000 0.454 223 A N 0.873 123.629 122.820 -0.107 0.000 1.865 223 A HA -0.196 4.125 4.320 0.001 0.000 0.217 223 A C 2.484 179.983 177.584 -0.142 0.000 1.191 223 A CA 2.305 54.260 52.037 -0.136 0.000 0.623 223 A CB -1.127 17.747 19.000 -0.210 0.000 0.826 223 A HN 0.351 nan 8.150 nan 0.000 0.444 224 V N -1.797 117.995 119.914 -0.203 0.000 2.515 224 V HA -0.154 3.966 4.120 0.001 0.000 0.250 224 V C 2.359 178.404 176.094 -0.081 0.000 1.058 224 V CA 2.207 64.414 62.300 -0.154 0.000 1.064 224 V CB -1.029 30.675 31.823 -0.197 0.000 0.675 224 V HN 0.562 nan 8.190 nan 0.000 0.461 225 R N 0.819 121.273 120.500 -0.078 0.000 2.092 225 R HA -0.186 4.154 4.340 0.001 0.000 0.231 225 R C 2.457 178.701 176.300 -0.094 0.000 1.119 225 R CA 1.856 57.897 56.100 -0.098 0.000 0.970 225 R CB -0.356 29.900 30.300 -0.074 0.000 0.864 225 R HN 0.765 nan 8.270 nan 0.000 0.440 226 E N 0.290 120.454 120.200 -0.059 0.000 2.150 226 E HA -0.172 4.179 4.350 0.001 0.000 0.193 226 E C 1.816 178.399 176.600 -0.029 0.000 0.985 226 E CA 1.198 57.575 56.400 -0.038 0.000 0.814 226 E CB -0.026 29.658 29.700 -0.026 0.000 0.752 226 E HN 0.442 nan 8.360 nan 0.000 0.466 227 I N 0.244 120.800 120.570 -0.023 0.000 2.202 227 I HA -0.242 3.929 4.170 0.001 0.000 0.242 227 I C 2.320 178.429 176.117 -0.013 0.000 1.091 227 I CA 0.661 61.967 61.300 0.009 0.000 1.368 227 I CB -0.185 37.852 38.000 0.062 0.000 1.058 227 I HN 0.063 nan 8.210 nan 0.000 0.410 228 V N 0.837 120.716 119.914 -0.058 0.000 2.392 228 V HA -0.277 3.844 4.120 0.001 0.000 0.249 228 V C 2.201 178.234 176.094 -0.102 0.000 1.059 228 V CA 1.918 64.152 62.300 -0.110 0.000 1.051 228 V CB -0.661 31.007 31.823 -0.258 0.000 0.658 228 V HN 0.458 nan 8.190 nan 0.000 0.455 229 E N -0.368 119.774 120.200 -0.097 0.000 2.358 229 E HA -0.064 4.287 4.350 0.001 0.000 0.195 229 E C 2.206 178.814 176.600 0.012 0.000 1.010 229 E CA 0.929 57.324 56.400 -0.009 0.000 0.856 229 E CB 0.020 29.720 29.700 0.001 0.000 0.795 229 E HN 0.530 nan 8.360 nan 0.000 0.504 230 S N 0.199 115.898 115.700 -0.001 0.000 2.458 230 S HA 0.103 4.574 4.470 0.001 0.000 0.223 230 S C 0.689 175.292 174.600 0.006 0.000 1.019 230 S CA 0.309 58.513 58.200 0.006 0.000 0.937 230 S CB 0.360 63.565 63.200 0.007 0.000 0.788 230 S HN 0.034 nan 8.310 nan 0.000 0.511 231 R N 1.674 122.175 120.500 0.001 0.000 2.422 231 R HA 0.342 4.683 4.340 0.001 0.000 0.307 231 R C 0.080 176.381 176.300 0.001 0.000 1.004 231 R CA -0.356 55.740 56.100 -0.007 0.000 0.882 231 R CB 0.853 31.139 30.300 -0.022 0.000 1.164 231 R HN 0.114 nan 8.270 nan 0.000 0.489 232 E N 1.231 121.436 120.200 0.007 0.000 2.118 232 E HA -0.167 4.184 4.350 0.001 0.000 0.195 232 E C 0.289 176.897 176.600 0.013 0.000 0.992 232 E CA 1.410 57.824 56.400 0.022 0.000 0.804 232 E CB 0.265 29.974 29.700 0.016 0.000 0.741 232 E HN 0.547 nan 8.360 nan 0.000 0.458 233 D N 1.026 121.415 120.400 -0.017 0.000 3.038 233 D HA -0.010 4.631 4.640 0.001 0.000 0.243 233 D C -0.187 176.081 176.300 -0.054 0.000 1.245 233 D CA -0.109 53.870 54.000 -0.036 0.000 0.871 233 D CB -0.573 40.189 40.800 -0.063 0.000 1.089 233 D HN -0.083 nan 8.370 nan 0.000 0.464 234 T N -3.217 111.328 114.554 -0.016 0.000 2.900 234 T HA 0.643 4.994 4.350 0.001 0.000 0.303 234 T C -0.630 174.098 174.700 0.046 0.000 1.142 234 T CA -0.968 61.127 62.100 -0.007 0.000 1.007 234 T CB 2.655 71.516 68.868 -0.012 0.000 1.156 234 T HN 0.065 nan 8.240 nan 0.000 0.490 235 E N 0.695 120.943 120.200 0.081 0.000 2.314 235 E HA 0.567 4.918 4.350 0.001 0.000 0.272 235 E C -1.690 175.014 176.600 0.174 0.000 0.884 235 E CA -1.032 55.451 56.400 0.139 0.000 0.753 235 E CB 2.840 32.676 29.700 0.227 0.000 1.213 235 E HN 0.520 nan 8.360 nan 0.000 0.432 236 L N 2.599 123.928 121.223 0.176 0.000 2.313 236 L HA 0.453 4.794 4.340 0.001 0.000 0.283 236 L C -1.470 175.578 176.870 0.298 0.000 1.013 236 L CA -0.714 54.251 54.840 0.209 0.000 0.816 236 L CB 1.704 43.844 42.059 0.134 0.000 1.236 236 L HN 0.337 nan 8.230 nan 0.000 0.419 237 V N 5.864 125.970 119.914 0.320 0.000 2.409 237 V HA 0.388 4.508 4.120 0.001 0.000 0.291 237 V C -1.378 174.912 176.094 0.328 0.000 1.020 237 V CA -0.557 61.940 62.300 0.328 0.000 0.848 237 V CB 1.365 33.382 31.823 0.322 0.000 0.990 237 V HN 0.674 nan 8.190 nan 0.000 0.430 238 Y N 7.912 128.305 120.300 0.155 0.000 2.349 238 Y HA 0.593 5.144 4.550 0.001 0.000 0.324 238 Y C -2.798 173.161 175.900 0.097 0.000 1.005 238 Y CA -2.974 55.210 58.100 0.139 0.000 1.240 238 Y CB 2.547 41.107 38.460 0.166 0.000 1.117 238 Y HN 0.487 nan 8.280 nan 0.000 0.463 239 P HA 0.173 nan 4.420 nan 0.000 0.268 239 P C -0.278 176.592 177.300 -0.716 0.000 1.485 239 P CA 0.263 63.129 63.100 -0.389 0.000 1.102 239 P CB 0.086 31.669 31.700 -0.194 0.000 1.501 240 M N 2.446 121.595 119.600 -0.752 0.000 2.243 240 M HA -0.106 4.374 4.480 0.001 0.000 0.365 240 M C 0.990 177.143 176.300 -0.244 0.000 1.327 240 M CA 0.801 55.760 55.300 -0.569 0.000 0.918 240 M CB -0.290 32.207 32.600 -0.172 0.000 1.894 240 M HN 0.427 nan 8.290 nan 0.000 0.473 241 H N 2.174 121.143 119.070 -0.168 0.000 2.607 241 H HA 0.191 4.748 4.556 0.001 0.000 0.367 241 H C 0.550 175.867 175.328 -0.019 0.000 1.181 241 H CA -0.151 55.860 56.048 -0.062 0.000 1.402 241 H CB 0.802 30.544 29.762 -0.035 0.000 1.474 241 H HN 0.674 nan 8.280 nan 0.000 0.596 242 L N 1.001 121.835 121.223 -0.648 0.000 1.944 242 L HA -0.223 4.118 4.340 0.001 0.000 0.218 242 L C 0.572 177.397 176.870 -0.074 0.000 1.075 242 L CA 1.127 55.762 54.840 -0.342 0.000 0.767 242 L CB -0.752 41.059 42.059 -0.413 0.000 0.890 242 L HN 0.708 nan 8.230 nan 0.000 0.434 243 N N 0.911 119.656 118.700 0.076 0.000 1.801 243 N HA -0.145 4.596 4.740 0.001 0.000 0.315 243 N C -1.744 173.832 175.510 0.110 0.000 1.326 243 N CA -0.002 53.145 53.050 0.163 0.000 0.840 243 N CB -0.012 38.639 38.487 0.273 0.000 1.126 243 N HN 0.134 nan 8.380 nan 0.000 0.499 244 P HA -0.210 nan 4.420 nan 0.000 0.217 244 P C 1.004 178.333 177.300 0.048 0.000 1.151 244 P CA 1.872 64.998 63.100 0.042 0.000 0.849 244 P CB 0.195 31.913 31.700 0.030 0.000 0.787 245 A N -0.868 121.987 122.820 0.060 0.000 1.933 245 A HA -0.152 4.169 4.320 0.001 0.000 0.218 245 A C 2.315 179.941 177.584 0.071 0.000 1.175 245 A CA 1.710 53.780 52.037 0.055 0.000 0.628 245 A CB -1.622 17.411 19.000 0.056 0.000 0.814 245 A HN 0.049 nan 8.150 nan 0.000 0.444 246 V N 0.018 119.999 119.914 0.112 0.000 2.295 246 V HA -0.269 3.852 4.120 0.001 0.000 0.246 246 V C 2.616 178.766 176.094 0.094 0.000 1.049 246 V CA 2.212 64.613 62.300 0.168 0.000 1.024 246 V CB -0.826 31.148 31.823 0.250 0.000 0.648 246 V HN 0.526 nan 8.190 nan 0.000 0.447 247 R N -0.175 120.368 120.500 0.072 0.000 2.091 247 R HA -0.229 4.111 4.340 0.001 0.000 0.238 247 R C 2.392 178.656 176.300 -0.059 0.000 1.136 247 R CA 1.808 57.915 56.100 0.011 0.000 0.959 247 R CB -0.382 29.929 30.300 0.018 0.000 0.856 247 R HN 0.667 nan 8.270 nan 0.000 0.437 248 E N 1.332 121.511 120.200 -0.034 0.000 2.097 248 E HA -0.234 4.117 4.350 0.001 0.000 0.196 248 E C 1.576 178.117 176.600 -0.098 0.000 1.000 248 E CA 1.514 57.886 56.400 -0.048 0.000 0.804 248 E CB 0.155 29.844 29.700 -0.018 0.000 0.740 248 E HN 0.266 nan 8.360 nan 0.000 0.454 249 K N 0.074 120.400 120.400 -0.123 0.000 2.097 249 K HA -0.094 4.227 4.320 0.001 0.000 0.205 249 K C 2.192 178.494 176.600 -0.496 0.000 1.050 249 K CA 0.869 57.036 56.287 -0.200 0.000 0.938 249 K CB -0.144 32.322 32.500 -0.057 0.000 0.718 249 K HN 0.141 nan 8.250 nan 0.000 0.442 250 A N 1.661 124.069 122.820 -0.688 0.000 1.834 250 A HA -0.248 4.073 4.320 0.001 0.000 0.216 250 A C 2.174 179.548 177.584 -0.351 0.000 1.203 250 A CA 1.999 53.569 52.037 -0.779 0.000 0.621 250 A CB -0.591 18.186 19.000 -0.371 0.000 0.841 250 A HN 0.107 nan 8.150 nan 0.000 0.446 251 M N 0.019 119.508 119.600 -0.184 0.000 2.088 251 M HA -0.161 4.320 4.480 0.001 0.000 0.256 251 M C 2.439 178.680 176.300 -0.099 0.000 1.071 251 M CA 1.972 57.212 55.300 -0.099 0.000 1.097 251 M CB -1.133 31.432 32.600 -0.058 0.000 1.315 251 M HN 0.476 nan 8.290 nan 0.000 0.406 252 A N -0.022 122.732 122.820 -0.109 0.000 1.869 252 A HA -0.218 4.103 4.320 0.001 0.000 0.218 252 A C 2.276 179.814 177.584 -0.077 0.000 1.203 252 A CA 2.420 54.409 52.037 -0.079 0.000 0.638 252 A CB -1.093 17.863 19.000 -0.074 0.000 0.831 252 A HN 0.518 nan 8.150 nan 0.000 0.450 253 I N -1.159 119.338 120.570 -0.121 0.000 2.364 253 I HA -0.078 4.092 4.170 0.001 0.000 0.241 253 I C 2.125 178.194 176.117 -0.079 0.000 1.082 253 I CA 0.785 62.033 61.300 -0.085 0.000 1.401 253 I CB -0.308 37.653 38.000 -0.066 0.000 1.126 253 I HN 0.208 nan 8.210 nan 0.000 0.429 254 L N 0.786 121.930 121.223 -0.133 0.000 2.492 254 L HA 0.131 4.471 4.340 0.001 0.000 0.223 254 L C 1.387 178.239 176.870 -0.030 0.000 1.132 254 L CA -0.185 54.607 54.840 -0.080 0.000 0.850 254 L CB -0.827 41.173 42.059 -0.098 0.000 0.966 254 L HN 0.188 nan 8.230 nan 0.000 0.454 255 G N -0.957 107.823 108.800 -0.035 0.000 2.539 255 G HA2 0.386 4.346 3.960 0.001 0.000 0.258 255 G HA3 0.386 4.346 3.960 0.001 0.000 0.258 255 G C 0.907 175.822 174.900 0.025 0.000 1.202 255 G CA 0.288 45.387 45.100 -0.002 0.000 0.851 255 G HN 0.300 nan 8.290 nan 0.000 0.556 256 G N -0.509 108.309 108.800 0.029 0.000 2.160 256 G HA2 -0.224 3.736 3.960 0.001 0.000 0.244 256 G HA3 -0.224 3.736 3.960 0.001 0.000 0.244 256 G C 0.127 175.053 174.900 0.043 0.000 1.022 256 G CA 0.577 45.691 45.100 0.024 0.000 0.741 256 G HN 1.064 nan 8.290 nan 0.000 0.508 257 H N 0.506 119.553 119.070 -0.039 0.000 2.658 257 H HA 0.287 4.844 4.556 0.001 0.000 0.337 257 H C 1.539 176.820 175.328 -0.080 0.000 1.009 257 H CA 0.052 56.071 56.048 -0.048 0.000 1.231 257 H CB 1.344 31.080 29.762 -0.043 0.000 1.508 257 H HN 0.301 nan 8.280 nan 0.000 0.517 258 E N 4.724 124.823 120.200 -0.167 0.000 2.147 258 E HA -0.237 4.114 4.350 0.001 0.000 0.199 258 E C 0.670 177.232 176.600 -0.062 0.000 1.005 258 E CA 1.193 57.539 56.400 -0.090 0.000 0.810 258 E CB -0.088 29.547 29.700 -0.107 0.000 0.736 258 E HN 0.577 nan 8.360 nan 0.000 0.460 259 R N 0.372 120.959 120.500 0.146 0.000 2.320 259 R HA 0.344 4.684 4.340 0.001 0.000 0.211 259 R C 0.322 176.559 176.300 -0.105 0.000 0.931 259 R CA 0.017 56.152 56.100 0.058 0.000 1.071 259 R CB 0.155 30.566 30.300 0.184 0.000 1.025 259 R HN 0.188 nan 8.270 nan 0.000 0.495 260 I N 1.708 122.192 120.570 -0.143 0.000 2.382 260 I HA 0.177 4.348 4.170 0.001 0.000 0.285 260 I C -0.312 175.689 176.117 -0.193 0.000 1.007 260 I CA -0.675 60.552 61.300 -0.121 0.000 1.142 260 I CB 1.228 39.211 38.000 -0.028 0.000 1.289 260 I HN 0.062 nan 8.210 nan 0.000 0.453 261 H N 7.621 126.777 119.070 0.144 0.000 2.641 261 H HA 0.378 4.935 4.556 0.001 0.000 0.295 261 H C -0.515 174.895 175.328 0.136 0.000 1.070 261 H CA -0.541 55.590 56.048 0.138 0.000 1.257 261 H CB 1.225 31.081 29.762 0.158 0.000 1.393 261 H HN 0.390 nan 8.280 nan 0.000 0.464 262 L N 6.181 127.517 121.223 0.190 0.000 2.261 262 L HA 0.370 4.711 4.340 0.001 0.000 0.289 262 L C 0.738 177.666 176.870 0.097 0.000 1.059 262 L CA -0.249 54.683 54.840 0.153 0.000 0.816 262 L CB 0.194 42.321 42.059 0.113 0.000 1.191 262 L HN 0.496 nan 8.230 nan 0.000 0.431 263 I N -1.599 118.995 120.570 0.039 0.000 3.445 263 I HA 0.612 4.783 4.170 0.001 0.000 0.303 263 I C -0.317 175.752 176.117 -0.080 0.000 1.129 263 I CA -1.126 60.172 61.300 -0.003 0.000 0.989 263 I CB 1.741 39.742 38.000 0.001 0.000 1.314 263 I HN 0.257 nan 8.210 nan 0.000 0.488 264 E N 1.876 122.034 120.200 -0.069 0.000 2.349 264 E HA 0.345 4.695 4.350 0.001 0.000 0.262 264 E C -2.408 174.115 176.600 -0.127 0.000 1.088 264 E CA -1.730 54.614 56.400 -0.093 0.000 0.899 264 E CB 0.100 29.766 29.700 -0.058 0.000 1.044 264 E HN 0.408 nan 8.360 nan 0.000 0.420 265 P HA -0.013 nan 4.420 nan 0.000 0.262 265 P C -0.195 177.027 177.300 -0.131 0.000 1.182 265 P CA 0.494 63.511 63.100 -0.140 0.000 0.761 265 P CB 0.335 31.956 31.700 -0.132 0.000 0.795 266 L N 2.806 123.943 121.223 -0.144 0.000 2.371 266 L HA 0.283 4.624 4.340 0.001 0.000 0.272 266 L C 1.188 178.002 176.870 -0.093 0.000 1.124 266 L CA -0.261 54.506 54.840 -0.122 0.000 0.816 266 L CB 0.316 42.279 42.059 -0.160 0.000 1.129 266 L HN 0.365 nan 8.230 nan 0.000 0.448 267 D N 0.995 121.370 120.400 -0.041 0.000 2.388 267 D HA 0.270 4.911 4.640 0.001 0.000 0.254 267 D C 0.843 177.140 176.300 -0.004 0.000 1.111 267 D CA 0.328 54.307 54.000 -0.035 0.000 0.993 267 D CB 1.898 42.700 40.800 0.002 0.000 1.118 267 D HN 0.587 nan 8.370 nan 0.000 0.502 268 A N 2.654 125.466 122.820 -0.013 0.000 1.883 268 A HA -0.306 4.014 4.320 0.001 0.000 0.232 268 A C 2.363 179.984 177.584 0.063 0.000 1.671 268 A CA 2.455 54.502 52.037 0.015 0.000 0.748 268 A CB -1.199 17.875 19.000 0.124 0.000 0.850 268 A HN 0.736 nan 8.150 nan 0.000 0.488 269 I N -0.726 119.910 120.570 0.110 0.000 2.058 269 I HA -0.297 3.874 4.170 0.001 0.000 0.235 269 I C 2.291 178.445 176.117 0.061 0.000 1.053 269 I CA 1.905 63.280 61.300 0.124 0.000 1.313 269 I CB -0.830 37.274 38.000 0.173 0.000 1.039 269 I HN 0.371 nan 8.210 nan 0.000 0.396 270 D N 0.784 121.271 120.400 0.145 0.000 2.127 270 D HA -0.268 4.372 4.640 0.001 0.000 0.190 270 D C 1.933 178.252 176.300 0.031 0.000 1.000 270 D CA 1.591 55.688 54.000 0.161 0.000 0.839 270 D CB -0.732 40.176 40.800 0.181 0.000 0.955 270 D HN 0.256 nan 8.370 nan 0.000 0.446 271 F N 1.233 121.080 119.950 -0.171 0.000 2.063 271 F HA -0.267 4.260 4.527 0.001 0.000 0.298 271 F C 2.421 178.137 175.800 -0.141 0.000 1.109 271 F CA 2.016 59.886 58.000 -0.217 0.000 1.212 271 F CB -0.641 38.173 39.000 -0.308 0.000 0.973 271 F HN 0.139 nan 8.300 nan 0.000 0.480 272 H N -0.803 118.195 119.070 -0.120 0.000 2.423 272 H HA -0.107 4.449 4.556 0.001 0.000 0.297 272 H C 2.035 177.196 175.328 -0.278 0.000 1.075 272 H CA 1.218 57.128 56.048 -0.230 0.000 1.342 272 H CB -0.196 29.521 29.762 -0.075 0.000 1.395 272 H HN 0.292 nan 8.280 nan 0.000 0.530 273 N N 0.291 118.848 118.700 -0.238 0.000 2.171 273 N HA -0.118 4.622 4.740 0.001 0.000 0.184 273 N C 1.538 176.857 175.510 -0.318 0.000 1.021 273 N CA 0.908 53.690 53.050 -0.448 0.000 0.854 273 N CB -0.277 37.445 38.487 -1.274 0.000 0.994 273 N HN 0.270 nan 8.380 nan 0.000 0.426 274 F N 1.163 120.866 119.950 -0.411 0.000 2.134 274 F HA -0.158 4.370 4.527 0.001 0.000 0.299 274 F C 2.296 177.937 175.800 -0.265 0.000 1.097 274 F CA 0.496 58.331 58.000 -0.275 0.000 1.264 274 F CB -0.247 38.604 39.000 -0.247 0.000 1.001 274 F HN -0.000 nan 8.300 nan 0.000 0.479 275 L N 0.778 121.880 121.223 -0.201 0.000 2.042 275 L HA -0.203 4.138 4.340 0.001 0.000 0.210 275 L C 2.461 179.249 176.870 -0.137 0.000 1.076 275 L CA 1.732 56.425 54.840 -0.245 0.000 0.749 275 L CB -0.821 40.979 42.059 -0.431 0.000 0.893 275 L HN 0.051 nan 8.230 nan 0.000 0.432 276 R N -0.695 119.724 120.500 -0.134 0.000 2.127 276 R HA -0.147 4.194 4.340 0.001 0.000 0.238 276 R C 1.479 177.733 176.300 -0.076 0.000 1.134 276 R CA 1.212 57.253 56.100 -0.098 0.000 0.975 276 R CB 0.010 30.250 30.300 -0.101 0.000 0.865 276 R HN 0.256 nan 8.270 nan 0.000 0.447 277 K N 0.210 120.552 120.400 -0.096 0.000 2.404 277 K HA 0.144 4.464 4.320 0.001 0.000 0.194 277 K C 0.136 176.724 176.600 -0.021 0.000 1.023 277 K CA 0.114 56.358 56.287 -0.071 0.000 1.094 277 K CB 0.849 33.265 32.500 -0.139 0.000 0.841 277 K HN 0.014 nan 8.250 nan 0.000 0.523 278 S N 0.955 116.649 115.700 -0.011 0.000 2.564 278 S HA 0.063 4.534 4.470 0.001 0.000 0.278 278 S C 0.712 175.373 174.600 0.102 0.000 1.333 278 S CA -0.415 57.815 58.200 0.051 0.000 1.048 278 S CB 0.521 63.741 63.200 0.033 0.000 0.900 278 S HN 0.266 nan 8.310 nan 0.000 0.505 279 Y N 2.837 123.156 120.300 0.033 0.000 2.337 279 Y HA 0.218 4.768 4.550 0.001 0.000 0.293 279 Y C 0.205 176.192 175.900 0.146 0.000 1.123 279 Y CA 0.649 58.791 58.100 0.070 0.000 1.201 279 Y CB 0.196 38.633 38.460 -0.039 0.000 1.011 279 Y HN 0.613 nan 8.280 nan 0.000 0.545 280 L N -2.456 118.852 121.223 0.140 0.000 2.582 280 L HA 0.657 4.998 4.340 0.001 0.000 0.257 280 L C -1.970 174.872 176.870 -0.047 0.000 0.974 280 L CA -1.397 53.439 54.840 -0.007 0.000 0.851 280 L CB 1.730 43.774 42.059 -0.026 0.000 1.424 280 L HN -0.349 nan 8.230 nan 0.000 0.412 281 V N 1.745 121.589 119.914 -0.116 0.000 2.656 281 V HA 0.692 4.813 4.120 0.001 0.000 0.307 281 V C -1.371 174.656 176.094 -0.112 0.000 1.051 281 V CA -0.258 62.017 62.300 -0.042 0.000 0.893 281 V CB 1.806 33.646 31.823 0.030 0.000 0.999 281 V HN 0.660 nan 8.190 nan 0.000 0.426 282 F N 4.633 124.635 119.950 0.086 0.000 2.415 282 F HA 0.774 5.301 4.527 0.001 0.000 0.348 282 F C 0.515 176.362 175.800 0.079 0.000 1.119 282 F CA 0.003 58.040 58.000 0.061 0.000 1.069 282 F CB 1.987 41.008 39.000 0.034 0.000 1.124 282 F HN 0.577 nan 8.300 nan 0.000 0.472 283 T N 1.285 115.984 114.554 0.243 0.000 2.802 283 T HA 0.318 4.669 4.350 0.001 0.000 0.311 283 T C -0.961 173.818 174.700 0.131 0.000 1.405 283 T CA -0.684 61.528 62.100 0.186 0.000 1.016 283 T CB 1.290 70.268 68.868 0.183 0.000 1.352 283 T HN 0.635 nan 8.240 nan 0.000 0.498 284 D N 0.459 120.929 120.400 0.117 0.000 2.563 284 D HA 0.245 4.885 4.640 0.001 0.000 0.237 284 D C 0.239 176.590 176.300 0.084 0.000 1.282 284 D CA -0.239 53.810 54.000 0.082 0.000 0.816 284 D CB 0.256 41.087 40.800 0.052 0.000 1.066 284 D HN 0.296 nan 8.370 nan 0.000 0.501 285 S N -0.514 115.249 115.700 0.104 0.000 2.513 285 S HA 0.519 4.989 4.470 0.001 0.000 0.276 285 S C 1.519 176.136 174.600 0.030 0.000 1.254 285 S CA -0.061 58.180 58.200 0.067 0.000 1.053 285 S CB 1.228 64.478 63.200 0.083 0.000 0.958 285 S HN 0.229 nan 8.310 nan 0.000 0.491 286 G N 4.040 112.836 108.800 -0.006 0.000 2.421 286 G HA2 -0.069 3.891 3.960 0.001 0.000 0.216 286 G HA3 -0.069 3.891 3.960 0.001 0.000 0.216 286 G C 1.423 176.287 174.900 -0.060 0.000 1.171 286 G CA 0.715 45.791 45.100 -0.041 0.000 0.775 286 G HN 0.927 nan 8.290 nan 0.000 0.543 287 G N 0.432 109.214 108.800 -0.030 0.000 2.469 287 G HA2 -0.193 3.767 3.960 0.001 0.000 0.219 287 G HA3 -0.193 3.767 3.960 0.001 0.000 0.219 287 G C 1.783 176.713 174.900 0.050 0.000 1.150 287 G CA 1.313 46.411 45.100 -0.003 0.000 0.763 287 G HN 0.338 nan 8.290 nan 0.000 0.561 288 V N 0.569 120.547 119.914 0.107 0.000 2.407 288 V HA -0.237 3.884 4.120 0.001 0.000 0.248 288 V C 2.849 178.979 176.094 0.061 0.000 1.055 288 V CA 2.182 64.575 62.300 0.155 0.000 1.049 288 V CB -0.563 31.395 31.823 0.226 0.000 0.662 288 V HN 0.468 nan 8.190 nan 0.000 0.455 289 Q N -0.436 119.369 119.800 0.008 0.000 2.291 289 Q HA -0.215 4.125 4.340 0.001 0.000 0.206 289 Q C 2.097 178.056 176.000 -0.069 0.000 0.976 289 Q CA 1.548 57.337 55.803 -0.022 0.000 0.875 289 Q CB -0.065 28.643 28.738 -0.050 0.000 0.927 289 Q HN 0.732 nan 8.270 nan 0.000 0.450 290 E N 0.324 120.433 120.200 -0.151 0.000 2.127 290 E HA -0.072 4.279 4.350 0.001 0.000 0.191 290 E C 1.616 178.212 176.600 -0.006 0.000 0.964 290 E CA 0.430 56.731 56.400 -0.166 0.000 0.832 290 E CB 0.260 29.787 29.700 -0.289 0.000 0.790 290 E HN 0.320 nan 8.360 nan 0.000 0.465 291 E N 1.320 121.520 120.200 0.001 0.000 2.028 291 E HA -0.103 4.247 4.350 0.001 0.000 0.190 291 E C 2.166 178.767 176.600 0.001 0.000 0.984 291 E CA 0.817 57.220 56.400 0.005 0.000 0.800 291 E CB -0.140 29.605 29.700 0.076 0.000 0.758 291 E HN 0.179 nan 8.360 nan 0.000 0.448 292 A N 2.234 125.063 122.820 0.015 0.000 1.884 292 A HA -0.187 4.133 4.320 0.001 0.000 0.219 292 A C -0.242 177.331 177.584 -0.020 0.000 1.197 292 A CA 2.010 54.040 52.037 -0.013 0.000 0.637 292 A CB -1.807 17.188 19.000 -0.009 0.000 0.827 292 A HN 0.195 nan 8.150 nan 0.000 0.450 293 P HA -0.114 nan 4.420 nan 0.000 0.218 293 P C 1.506 178.808 177.300 0.004 0.000 1.148 293 P CA 1.786 64.891 63.100 0.008 0.000 0.822 293 P CB -0.642 31.098 31.700 0.066 0.000 0.784 294 G N -1.183 107.623 108.800 0.009 0.000 2.708 294 G HA2 -0.098 3.863 3.960 0.001 0.000 0.210 294 G HA3 -0.098 3.863 3.960 0.001 0.000 0.210 294 G C 1.187 176.069 174.900 -0.030 0.000 1.141 294 G CA 0.277 45.373 45.100 -0.006 0.000 0.788 294 G HN 0.271 nan 8.290 nan 0.000 0.531 295 M N -0.537 119.040 119.600 -0.037 0.000 2.327 295 M HA 0.269 4.749 4.480 0.001 0.000 0.365 295 M C 1.275 177.544 176.300 -0.052 0.000 0.992 295 M CA 0.310 55.582 55.300 -0.047 0.000 0.985 295 M CB 1.400 33.965 32.600 -0.058 0.000 1.673 295 M HN 0.191 nan 8.290 nan 0.000 0.586 296 G N 1.821 110.586 108.800 -0.058 0.000 2.221 296 G HA2 -0.189 3.771 3.960 0.001 0.000 0.265 296 G HA3 -0.189 3.771 3.960 0.001 0.000 0.265 296 G C -0.306 174.510 174.900 -0.138 0.000 1.041 296 G CA -0.084 44.961 45.100 -0.091 0.000 0.807 296 G HN 0.344 nan 8.290 nan 0.000 0.502 297 V N 1.313 121.157 119.914 -0.118 0.000 2.328 297 V HA 0.400 4.520 4.120 0.001 0.000 0.278 297 V C -1.621 174.382 176.094 -0.152 0.000 1.021 297 V CA -1.775 60.445 62.300 -0.134 0.000 0.838 297 V CB 1.761 33.536 31.823 -0.080 0.000 0.999 297 V HN 0.130 nan 8.190 nan 0.000 0.447 298 P HA 0.140 nan 4.420 nan 0.000 0.266 298 P C -0.745 176.475 177.300 -0.134 0.000 1.195 298 P CA 0.164 63.143 63.100 -0.202 0.000 0.768 298 P CB 0.637 32.171 31.700 -0.277 0.000 0.838 299 V N 4.835 124.691 119.914 -0.096 0.000 2.487 299 V HA 0.329 4.450 4.120 0.001 0.000 0.298 299 V C 0.030 176.082 176.094 -0.070 0.000 1.028 299 V CA -0.566 61.692 62.300 -0.071 0.000 0.860 299 V CB 1.595 33.410 31.823 -0.013 0.000 0.991 299 V HN 0.330 nan 8.190 nan 0.000 0.427 300 L N 5.206 126.364 121.223 -0.108 0.000 2.276 300 L HA 0.507 4.848 4.340 0.001 0.000 0.286 300 L C -0.411 176.500 176.870 0.068 0.000 1.024 300 L CA -0.713 54.098 54.840 -0.047 0.000 0.826 300 L CB 1.640 43.604 42.059 -0.160 0.000 1.211 300 L HN 0.380 nan 8.230 nan 0.000 0.422 301 V N 5.324 125.281 119.914 0.071 0.000 2.408 301 V HA 0.109 4.229 4.120 0.001 0.000 0.267 301 V C 0.764 176.913 176.094 0.092 0.000 1.047 301 V CA -0.291 62.058 62.300 0.082 0.000 0.937 301 V CB 1.124 32.983 31.823 0.061 0.000 0.999 301 V HN 0.581 nan 8.190 nan 0.000 0.472 302 L N 7.102 128.383 121.223 0.097 0.000 2.511 302 L HA 0.353 4.693 4.340 0.001 0.000 0.239 302 L C 0.623 177.514 176.870 0.034 0.000 1.400 302 L CA 0.446 55.324 54.840 0.063 0.000 1.226 302 L CB -0.838 41.243 42.059 0.036 0.000 1.475 302 L HN 0.629 nan 8.230 nan 0.000 0.428 303 R N -0.799 119.725 120.500 0.039 0.000 2.680 303 R HA 0.223 4.563 4.340 0.001 0.000 0.269 303 R C -0.445 175.875 176.300 0.034 0.000 1.026 303 R CA -0.885 55.234 56.100 0.032 0.000 0.889 303 R CB 1.800 32.122 30.300 0.036 0.000 1.241 303 R HN -0.011 nan 8.270 nan 0.000 0.463 304 D N 0.221 120.639 120.400 0.030 0.000 2.271 304 D HA -0.027 4.613 4.640 0.001 0.000 0.206 304 D C 0.635 176.958 176.300 0.039 0.000 0.967 304 D CA 1.314 55.333 54.000 0.031 0.000 0.867 304 D CB 0.484 41.299 40.800 0.026 0.000 0.960 304 D HN 0.598 nan 8.370 nan 0.000 0.509 305 T N -3.205 111.374 114.554 0.042 0.000 2.901 305 T HA 0.638 4.988 4.350 0.001 0.000 0.293 305 T C -0.375 174.353 174.700 0.046 0.000 1.084 305 T CA -0.740 61.390 62.100 0.049 0.000 1.008 305 T CB 2.850 71.751 68.868 0.055 0.000 1.170 305 T HN -0.133 nan 8.240 nan 0.000 0.509 306 T N -0.091 114.492 114.554 0.049 0.000 2.853 306 T HA 0.419 4.770 4.350 0.001 0.000 0.311 306 T C -0.512 174.209 174.700 0.035 0.000 1.307 306 T CA -0.571 61.554 62.100 0.042 0.000 1.019 306 T CB 1.818 70.717 68.868 0.052 0.000 1.264 306 T HN 0.850 nan 8.240 nan 0.000 0.497 307 E N 2.421 122.629 120.200 0.013 0.000 2.501 307 E HA 0.177 4.528 4.350 0.001 0.000 0.200 307 E C 0.207 176.824 176.600 0.027 0.000 1.016 307 E CA -0.305 56.087 56.400 -0.015 0.000 0.921 307 E CB 0.219 29.877 29.700 -0.071 0.000 1.034 307 E HN 0.497 nan 8.360 nan 0.000 0.468 308 R N 1.898 122.440 120.500 0.069 0.000 2.983 308 R HA 0.233 4.574 4.340 0.001 0.000 0.300 308 R C -1.925 174.489 176.300 0.189 0.000 1.367 308 R CA -1.333 54.866 56.100 0.164 0.000 1.564 308 R CB 0.955 31.316 30.300 0.101 0.000 1.314 308 R HN 0.034 nan 8.270 nan 0.000 0.622 309 P HA -0.080 nan 4.420 nan 0.000 0.225 309 P C 0.184 177.530 177.300 0.078 0.000 1.156 309 P CA 0.914 64.075 63.100 0.101 0.000 0.787 309 P CB 0.577 32.330 31.700 0.088 0.000 0.802 310 E N 0.709 120.951 120.200 0.070 0.000 2.058 310 E HA -0.129 4.222 4.350 0.001 0.000 0.194 310 E C 2.431 178.982 176.600 -0.081 0.000 0.997 310 E CA 1.802 58.159 56.400 -0.072 0.000 0.801 310 E CB -1.570 27.959 29.700 -0.285 0.000 0.746 310 E HN 0.282 nan 8.360 nan 0.000 0.450 311 G N 0.760 109.587 108.800 0.045 0.000 2.422 311 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 311 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 311 G C 1.622 176.558 174.900 0.060 0.000 1.146 311 G CA 0.889 46.055 45.100 0.111 0.000 0.769 311 G HN 0.178 nan 8.290 nan 0.000 0.547 312 I N 0.358 120.966 120.570 0.064 0.000 2.202 312 I HA -0.140 4.031 4.170 0.001 0.000 0.242 312 I C 2.643 178.770 176.117 0.016 0.000 1.091 312 I CA 1.557 62.881 61.300 0.040 0.000 1.368 312 I CB -0.297 37.731 38.000 0.047 0.000 1.058 312 I HN 0.287 nan 8.210 nan 0.000 0.410 313 E N 1.461 121.665 120.200 0.008 0.000 2.110 313 E HA -0.238 4.112 4.350 0.001 0.000 0.193 313 E C 2.173 178.760 176.600 -0.021 0.000 0.988 313 E CA 1.385 57.781 56.400 -0.007 0.000 0.804 313 E CB -0.019 29.673 29.700 -0.013 0.000 0.745 313 E HN 0.487 nan 8.360 nan 0.000 0.458 314 A N -0.072 122.728 122.820 -0.033 0.000 2.119 314 A HA 0.154 4.475 4.320 0.001 0.000 0.216 314 A C 1.841 179.408 177.584 -0.028 0.000 1.152 314 A CA 1.150 53.163 52.037 -0.041 0.000 0.708 314 A CB -0.419 18.543 19.000 -0.064 0.000 0.805 314 A HN 0.533 nan 8.150 nan 0.000 0.460 315 G N -1.503 107.287 108.800 -0.017 0.000 2.141 315 G HA2 -0.291 3.669 3.960 0.001 0.000 0.242 315 G HA3 -0.291 3.669 3.960 0.001 0.000 0.242 315 G C 0.895 175.779 174.900 -0.027 0.000 0.982 315 G CA 1.340 46.429 45.100 -0.019 0.000 0.662 315 G HN 1.235 nan 8.290 nan 0.000 0.527 316 T N -1.804 112.742 114.554 -0.013 0.000 3.067 316 T HA 0.585 4.935 4.350 0.001 0.000 0.257 316 T C 0.899 175.595 174.700 -0.006 0.000 1.105 316 T CA 0.948 63.039 62.100 -0.015 0.000 1.104 316 T CB 0.380 69.260 68.868 0.019 0.000 0.925 316 T HN 0.580 nan 8.240 nan 0.000 0.498 317 L N -0.169 121.064 121.223 0.016 0.000 2.371 317 L HA 0.656 4.997 4.340 0.001 0.000 0.262 317 L C -0.789 176.091 176.870 0.017 0.000 1.006 317 L CA -1.270 53.584 54.840 0.022 0.000 0.818 317 L CB 2.545 44.642 42.059 0.063 0.000 1.354 317 L HN -0.166 nan 8.230 nan 0.000 0.415 318 K N 1.821 122.229 120.400 0.014 0.000 2.471 318 K HA 0.481 4.801 4.320 0.001 0.000 0.252 318 K C -1.510 175.111 176.600 0.036 0.000 0.938 318 K CA -0.824 55.475 56.287 0.020 0.000 0.796 318 K CB 2.842 35.348 32.500 0.011 0.000 1.161 318 K HN 0.254 nan 8.250 nan 0.000 0.425 319 L N 5.956 127.204 121.223 0.041 0.000 2.282 319 L HA 0.290 4.631 4.340 0.001 0.000 0.287 319 L C 0.340 177.239 176.870 0.048 0.000 1.075 319 L CA 0.241 55.110 54.840 0.048 0.000 0.839 319 L CB 0.149 42.236 42.059 0.046 0.000 1.219 319 L HN 0.737 nan 8.230 nan 0.000 0.434 320 I N 1.959 122.565 120.570 0.060 0.000 4.082 320 I HA 0.576 4.747 4.170 0.001 0.000 0.337 320 I C 1.003 177.151 176.117 0.052 0.000 1.352 320 I CA 0.112 61.450 61.300 0.063 0.000 1.097 320 I CB -0.342 37.715 38.000 0.095 0.000 1.048 320 I HN 0.662 nan 8.210 nan 0.000 0.393 321 G N 2.681 111.507 108.800 0.043 0.000 2.552 321 G HA2 -0.355 3.605 3.960 0.001 0.000 0.265 321 G HA3 -0.355 3.605 3.960 0.001 0.000 0.265 321 G C 0.520 175.427 174.900 0.011 0.000 1.234 321 G CA 0.712 45.827 45.100 0.025 0.000 0.944 321 G HN 0.670 nan 8.290 nan 0.000 0.568 322 T N -2.391 112.155 114.554 -0.012 0.000 3.004 322 T HA 0.267 4.618 4.350 0.001 0.000 0.266 322 T C 0.641 175.306 174.700 -0.059 0.000 0.986 322 T CA 0.676 62.747 62.100 -0.047 0.000 0.902 322 T CB 0.116 68.949 68.868 -0.059 0.000 1.118 322 T HN 0.607 nan 8.240 nan 0.000 0.522 323 N N 2.855 121.535 118.700 -0.034 0.000 2.454 323 N HA 0.137 4.878 4.740 0.001 0.000 0.260 323 N C 1.078 176.561 175.510 -0.045 0.000 1.218 323 N CA 0.012 53.041 53.050 -0.035 0.000 0.904 323 N CB 1.318 39.796 38.487 -0.016 0.000 1.065 323 N HN 0.389 nan 8.380 nan 0.000 0.462 324 K N 2.083 122.449 120.400 -0.057 0.000 2.015 324 K HA -0.207 4.114 4.320 0.001 0.000 0.216 324 K C 0.670 177.247 176.600 -0.039 0.000 1.052 324 K CA 1.344 57.591 56.287 -0.067 0.000 0.937 324 K CB 0.153 32.618 32.500 -0.057 0.000 0.719 324 K HN 0.433 nan 8.250 nan 0.000 0.446 325 E N 0.388 120.577 120.200 -0.019 0.000 2.333 325 E HA -0.161 4.189 4.350 0.001 0.000 0.198 325 E C 1.524 178.132 176.600 0.014 0.000 1.007 325 E CA 0.849 57.248 56.400 -0.002 0.000 0.845 325 E CB -0.213 29.488 29.700 0.001 0.000 0.766 325 E HN 0.370 nan 8.360 nan 0.000 0.507 326 N N -0.185 118.524 118.700 0.015 0.000 2.305 326 N HA -0.054 4.687 4.740 0.001 0.000 0.179 326 N C 1.530 177.084 175.510 0.074 0.000 1.019 326 N CA 0.290 53.363 53.050 0.038 0.000 0.869 326 N CB 0.068 38.574 38.487 0.032 0.000 1.000 326 N HN -0.037 nan 8.380 nan 0.000 0.431 327 L N 0.824 122.081 121.223 0.058 0.000 2.046 327 L HA -0.046 4.294 4.340 0.001 0.000 0.208 327 L C 1.968 178.940 176.870 0.169 0.000 1.077 327 L CA 1.194 56.109 54.840 0.126 0.000 0.747 327 L CB -0.625 41.355 42.059 -0.133 0.000 0.896 327 L HN 0.258 nan 8.230 nan 0.000 0.432 328 I N -0.136 120.475 120.570 0.068 0.000 2.113 328 I HA -0.339 3.832 4.170 0.001 0.000 0.238 328 I C 2.581 178.752 176.117 0.091 0.000 1.070 328 I CA 1.725 63.068 61.300 0.072 0.000 1.332 328 I CB -0.473 37.542 38.000 0.025 0.000 1.044 328 I HN 0.344 nan 8.210 nan 0.000 0.402 329 K N 0.982 121.423 120.400 0.069 0.000 2.097 329 K HA -0.228 4.092 4.320 0.001 0.000 0.206 329 K C 1.927 178.574 176.600 0.078 0.000 1.049 329 K CA 1.742 58.067 56.287 0.063 0.000 0.933 329 K CB -0.202 32.326 32.500 0.045 0.000 0.717 329 K HN 0.121 nan 8.250 nan 0.000 0.442 330 E N 0.955 121.215 120.200 0.101 0.000 2.046 330 E HA -0.045 4.306 4.350 0.001 0.000 0.190 330 E C 1.970 178.628 176.600 0.097 0.000 0.982 330 E CA 1.538 57.995 56.400 0.095 0.000 0.800 330 E CB -0.238 29.528 29.700 0.110 0.000 0.756 330 E HN 0.455 nan 8.360 nan 0.000 0.449 331 A N 0.374 123.290 122.820 0.161 0.000 1.898 331 A HA -0.119 4.202 4.320 0.001 0.000 0.216 331 A C 2.230 179.887 177.584 0.122 0.000 1.181 331 A CA 1.207 53.329 52.037 0.141 0.000 0.620 331 A CB -0.734 18.477 19.000 0.352 0.000 0.819 331 A HN 0.299 nan 8.150 nan 0.000 0.442 332 L N -0.460 120.831 121.223 0.114 0.000 2.131 332 L HA -0.208 4.133 4.340 0.001 0.000 0.210 332 L C 2.353 179.266 176.870 0.072 0.000 1.092 332 L CA 1.702 56.589 54.840 0.079 0.000 0.759 332 L CB -0.608 41.487 42.059 0.061 0.000 0.903 332 L HN 0.464 nan 8.230 nan 0.000 0.435 333 D N 0.371 120.815 120.400 0.074 0.000 2.117 333 D HA -0.169 4.472 4.640 0.001 0.000 0.198 333 D C 2.276 178.632 176.300 0.093 0.000 0.982 333 D CA 1.247 55.288 54.000 0.069 0.000 0.828 333 D CB 0.049 40.884 40.800 0.058 0.000 0.967 333 D HN 0.194 nan 8.370 nan 0.000 0.464 334 L N -0.249 121.045 121.223 0.118 0.000 2.056 334 L HA -0.083 4.257 4.340 0.001 0.000 0.207 334 L C 2.597 179.637 176.870 0.283 0.000 1.078 334 L CA 0.592 55.550 54.840 0.196 0.000 0.749 334 L CB -0.354 41.819 42.059 0.190 0.000 0.901 334 L HN 0.149 nan 8.230 nan 0.000 0.433 335 L N -0.514 120.827 121.223 0.197 0.000 2.093 335 L HA -0.181 4.160 4.340 0.001 0.000 0.208 335 L C 1.872 178.747 176.870 0.008 0.000 1.085 335 L CA 0.945 55.820 54.840 0.057 0.000 0.755 335 L CB -0.425 41.626 42.059 -0.013 0.000 0.904 335 L HN 0.266 nan 8.230 nan 0.000 0.435 336 D N -0.823 119.603 120.400 0.043 0.000 2.305 336 D HA 0.010 4.650 4.640 0.001 0.000 0.206 336 D C 0.261 176.586 176.300 0.043 0.000 0.974 336 D CA 0.616 54.632 54.000 0.027 0.000 0.871 336 D CB 0.097 40.914 40.800 0.028 0.000 0.947 336 D HN 0.216 nan 8.370 nan 0.000 0.516 337 N N 0.922 119.667 118.700 0.074 0.000 2.623 337 N HA 0.048 4.789 4.740 0.001 0.000 0.256 337 N C 0.810 176.388 175.510 0.113 0.000 1.045 337 N CA -0.192 52.903 53.050 0.075 0.000 0.863 337 N CB 2.216 40.742 38.487 0.064 0.000 1.182 337 N HN -0.029 nan 8.380 nan 0.000 0.523 338 K N 1.684 122.146 120.400 0.104 0.000 2.113 338 K HA -0.213 4.108 4.320 0.001 0.000 0.208 338 K C 1.406 178.085 176.600 0.132 0.000 1.047 338 K CA 1.499 57.867 56.287 0.136 0.000 0.928 338 K CB 0.299 32.856 32.500 0.094 0.000 0.716 338 K HN 0.520 nan 8.250 nan 0.000 0.446 339 E N -0.172 120.079 120.200 0.086 0.000 2.110 339 E HA -0.150 4.201 4.350 0.001 0.000 0.193 339 E C 1.665 178.300 176.600 0.058 0.000 0.988 339 E CA 1.442 57.879 56.400 0.061 0.000 0.804 339 E CB 0.079 29.804 29.700 0.042 0.000 0.745 339 E HN 0.239 nan 8.360 nan 0.000 0.458 340 S N -0.116 115.627 115.700 0.072 0.000 2.368 340 S HA -0.170 4.301 4.470 0.001 0.000 0.224 340 S C 1.751 176.381 174.600 0.051 0.000 1.029 340 S CA 1.002 59.235 58.200 0.055 0.000 0.988 340 S CB -0.432 62.806 63.200 0.063 0.000 0.838 340 S HN 0.451 nan 8.310 nan 0.000 0.462 341 H N 1.501 120.564 119.070 -0.012 0.000 2.357 341 H HA -0.081 4.475 4.556 0.001 0.000 0.301 341 H C 1.237 176.505 175.328 -0.099 0.000 1.082 341 H CA 1.633 57.630 56.048 -0.085 0.000 1.342 341 H CB -0.179 29.522 29.762 -0.102 0.000 1.389 341 H HN 0.255 nan 8.280 nan 0.000 0.511 342 D N 0.729 121.148 120.400 0.032 0.000 2.144 342 D HA -0.107 4.534 4.640 0.001 0.000 0.199 342 D C 2.262 178.516 176.300 -0.077 0.000 0.984 342 D CA 0.832 54.816 54.000 -0.026 0.000 0.834 342 D CB -0.080 40.746 40.800 0.044 0.000 0.955 342 D HN 0.406 nan 8.370 nan 0.000 0.465 343 K N 0.060 120.429 120.400 -0.051 0.000 2.032 343 K HA -0.075 4.245 4.320 0.001 0.000 0.209 343 K C 2.270 178.819 176.600 -0.085 0.000 1.048 343 K CA 1.114 57.370 56.287 -0.050 0.000 0.927 343 K CB -0.102 32.382 32.500 -0.027 0.000 0.712 343 K HN 0.156 nan 8.250 nan 0.000 0.441 344 M N 0.071 119.594 119.600 -0.129 0.000 2.156 344 M HA -0.086 4.394 4.480 0.001 0.000 0.264 344 M C 2.478 178.658 176.300 -0.200 0.000 1.067 344 M CA 1.390 56.596 55.300 -0.156 0.000 1.131 344 M CB -0.337 32.154 32.600 -0.181 0.000 1.368 344 M HN 0.204 nan 8.290 nan 0.000 0.416 345 A N 0.267 122.902 122.820 -0.309 0.000 1.933 345 A HA -0.195 4.126 4.320 0.001 0.000 0.218 345 A C 1.971 179.469 177.584 -0.144 0.000 1.175 345 A CA 1.522 53.388 52.037 -0.285 0.000 0.628 345 A CB -0.646 18.125 19.000 -0.382 0.000 0.814 345 A HN 0.590 nan 8.150 nan 0.000 0.444 346 Q N -0.404 119.332 119.800 -0.107 0.000 2.432 346 Q HA 0.281 4.622 4.340 0.001 0.000 0.205 346 Q C 0.924 176.896 176.000 -0.047 0.000 0.945 346 Q CA 0.105 55.872 55.803 -0.060 0.000 0.924 346 Q CB -0.263 28.451 28.738 -0.041 0.000 1.016 346 Q HN 0.642 nan 8.270 nan 0.000 0.503 347 A N 1.253 124.039 122.820 -0.056 0.000 2.531 347 A HA 0.376 4.697 4.320 0.001 0.000 0.236 347 A C 0.087 177.654 177.584 -0.028 0.000 1.062 347 A CA 0.119 52.132 52.037 -0.041 0.000 0.760 347 A CB 0.137 19.111 19.000 -0.044 0.000 0.995 347 A HN 0.326 nan 8.150 nan 0.000 0.501 348 A N 2.742 125.550 122.820 -0.020 0.000 2.409 348 A HA 0.402 4.722 4.320 0.001 0.000 0.267 348 A C 0.561 178.145 177.584 0.000 0.000 1.127 348 A CA -0.457 51.577 52.037 -0.004 0.000 0.795 348 A CB -0.273 18.723 19.000 -0.007 0.000 1.061 348 A HN 0.899 nan 8.150 nan 0.000 0.502 349 N N 3.234 121.953 118.700 0.031 0.000 2.434 349 N HA 0.120 4.861 4.740 0.001 0.000 0.268 349 N C -1.748 173.784 175.510 0.036 0.000 1.256 349 N CA -1.633 51.450 53.050 0.055 0.000 0.914 349 N CB 0.905 39.450 38.487 0.096 0.000 1.088 349 N HN 0.303 nan 8.380 nan 0.000 0.478 350 P HA 0.035 nan 4.420 nan 0.000 0.245 350 P C 0.009 177.188 177.300 -0.201 0.000 1.206 350 P CA 0.747 63.719 63.100 -0.214 0.000 0.781 350 P CB 0.027 31.472 31.700 -0.425 0.000 0.994 351 Y N 0.126 120.505 120.300 0.133 0.000 2.466 351 Y HA 0.480 5.031 4.550 0.001 0.000 0.272 351 Y C 1.566 177.466 175.900 0.000 0.000 1.169 351 Y CA 0.509 58.661 58.100 0.086 0.000 1.285 351 Y CB -0.060 38.417 38.460 0.029 0.000 1.078 351 Y HN -0.014 nan 8.280 nan 0.000 0.523 352 G N 0.191 109.054 108.800 0.105 0.000 2.359 352 G HA2 0.082 4.043 3.960 0.001 0.000 0.314 352 G HA3 0.082 4.043 3.960 0.001 0.000 0.314 352 G C -1.174 173.614 174.900 -0.187 0.000 1.364 352 G CA -0.286 44.540 45.100 -0.456 0.000 0.978 352 G HN 0.107 nan 8.290 nan 0.000 0.615 353 D N -1.616 118.581 120.400 -0.340 0.000 2.479 353 D HA 0.432 5.073 4.640 0.001 0.000 0.218 353 D C 1.546 177.816 176.300 -0.051 0.000 1.177 353 D CA 0.787 54.807 54.000 0.032 0.000 0.830 353 D CB 0.244 41.237 40.800 0.320 0.000 1.014 353 D HN 2.186 nan 8.370 nan 0.000 0.503 354 G N 0.072 108.738 108.800 -0.222 0.000 2.157 354 G HA2 -0.286 3.675 3.960 0.001 0.000 0.248 354 G HA3 -0.286 3.675 3.960 0.001 0.000 0.248 354 G C 0.149 174.673 174.900 -0.626 0.000 0.979 354 G CA 0.167 45.024 45.100 -0.405 0.000 0.650 354 G HN 0.324 nan 8.290 nan 0.000 0.529 355 F N 0.422 120.289 119.950 -0.139 0.000 2.805 355 F HA 0.612 5.139 4.527 0.001 0.000 0.317 355 F C 1.987 177.709 175.800 -0.130 0.000 1.146 355 F CA 0.295 58.234 58.000 -0.101 0.000 1.265 355 F CB 0.260 39.231 39.000 -0.048 0.000 0.992 355 F HN 0.211 nan 8.300 nan 0.000 0.511 356 A N 0.532 123.301 122.820 -0.085 0.000 1.908 356 A HA -0.096 4.225 4.320 0.001 0.000 0.218 356 A C 2.495 180.017 177.584 -0.104 0.000 1.181 356 A CA 1.993 53.965 52.037 -0.109 0.000 0.627 356 A CB -0.877 18.033 19.000 -0.149 0.000 0.818 356 A HN 0.371 nan 8.150 nan 0.000 0.445 357 A N 0.427 123.176 122.820 -0.118 0.000 1.873 357 A HA -0.284 4.036 4.320 0.001 0.000 0.218 357 A C 1.884 179.395 177.584 -0.121 0.000 1.193 357 A CA 2.047 53.993 52.037 -0.153 0.000 0.629 357 A CB -1.000 17.918 19.000 -0.137 0.000 0.826 357 A HN 0.706 nan 8.150 nan 0.000 0.447 358 N N -1.023 117.665 118.700 -0.021 0.000 2.289 358 N HA -0.111 4.629 4.740 0.001 0.000 0.184 358 N C 1.888 177.398 175.510 -0.000 0.000 1.016 358 N CA 1.044 54.103 53.050 0.016 0.000 0.872 358 N CB -0.134 38.411 38.487 0.098 0.000 0.973 358 N HN 0.471 nan 8.380 nan 0.000 0.433 359 R N 0.287 120.785 120.500 -0.004 0.000 2.119 359 R HA 0.080 4.421 4.340 0.001 0.000 0.222 359 R C 1.835 178.084 176.300 -0.086 0.000 1.088 359 R CA 0.697 56.804 56.100 0.012 0.000 0.984 359 R CB -0.105 30.240 30.300 0.075 0.000 0.884 359 R HN 0.304 nan 8.270 nan 0.000 0.447 360 I N 0.906 121.340 120.570 -0.226 0.000 2.286 360 I HA -0.249 3.922 4.170 0.001 0.000 0.245 360 I C 2.165 178.057 176.117 -0.374 0.000 1.104 360 I CA 1.144 62.123 61.300 -0.534 0.000 1.397 360 I CB -0.248 37.229 38.000 -0.872 0.000 1.072 360 I HN 0.117 nan 8.210 nan 0.000 0.417 361 L N 0.773 121.856 121.223 -0.233 0.000 2.017 361 L HA -0.206 4.134 4.340 0.001 0.000 0.208 361 L C 2.975 179.907 176.870 0.103 0.000 1.073 361 L CA 1.513 56.303 54.840 -0.083 0.000 0.745 361 L CB -1.062 40.976 42.059 -0.036 0.000 0.894 361 L HN 0.234 nan 8.230 nan 0.000 0.432 362 A N 0.445 123.295 122.820 0.049 0.000 1.892 362 A HA -0.249 4.072 4.320 0.001 0.000 0.218 362 A C 2.576 180.179 177.584 0.032 0.000 1.188 362 A CA 2.217 54.296 52.037 0.070 0.000 0.631 362 A CB -0.829 18.207 19.000 0.061 0.000 0.822 362 A HN 0.438 nan 8.150 nan 0.000 0.447 363 A N -0.211 122.536 122.820 -0.121 0.000 1.883 363 A HA -0.112 4.208 4.320 0.001 0.000 0.217 363 A C 2.160 179.675 177.584 -0.115 0.000 1.186 363 A CA 1.614 53.393 52.037 -0.429 0.000 0.624 363 A CB -0.652 17.698 19.000 -1.082 0.000 0.822 363 A HN 0.524 nan 8.150 nan 0.000 0.444 364 I N -0.518 120.094 120.570 0.071 0.000 2.127 364 I HA -0.309 3.862 4.170 0.001 0.000 0.241 364 I C 2.513 178.875 176.117 0.409 0.000 1.075 364 I CA 1.833 63.315 61.300 0.304 0.000 1.334 364 I CB -0.370 37.843 38.000 0.355 0.000 1.040 364 I HN 0.304 nan 8.210 nan 0.000 0.405 365 K N 0.788 121.390 120.400 0.335 0.000 2.074 365 K HA -0.211 4.109 4.320 0.001 0.000 0.209 365 K C 2.274 178.997 176.600 0.205 0.000 1.048 365 K CA 2.059 58.489 56.287 0.239 0.000 0.926 365 K CB -0.341 32.240 32.500 0.136 0.000 0.713 365 K HN 0.445 nan 8.250 nan 0.000 0.444 366 S N 0.228 116.034 115.700 0.176 0.000 2.400 366 S HA -0.254 4.216 4.470 0.001 0.000 0.232 366 S C 1.971 176.665 174.600 0.157 0.000 1.025 366 S CA 1.659 59.955 58.200 0.159 0.000 0.993 366 S CB -0.493 62.821 63.200 0.190 0.000 0.808 366 S HN 0.463 nan 8.310 nan 0.000 0.478 367 H N 0.478 119.598 119.070 0.084 0.000 2.333 367 H HA 0.134 4.691 4.556 0.001 0.000 0.302 367 H C 1.383 176.623 175.328 -0.146 0.000 1.075 367 H CA 1.813 57.831 56.048 -0.051 0.000 1.348 367 H CB -0.360 29.309 29.762 -0.154 0.000 1.393 367 H HN 0.463 nan 8.280 nan 0.000 0.509 368 F N 0.206 120.234 119.950 0.129 0.000 2.512 368 F HA 0.130 4.658 4.527 0.001 0.000 0.296 368 F C 1.549 177.340 175.800 -0.015 0.000 1.110 368 F CA 0.828 58.856 58.000 0.047 0.000 1.446 368 F CB 0.381 39.447 39.000 0.109 0.000 1.092 368 F HN 0.281 nan 8.300 nan 0.000 0.554 369 E N -0.727 119.564 120.200 0.151 0.000 2.630 369 E HA 0.066 4.417 4.350 0.001 0.000 0.218 369 E C -0.201 176.422 176.600 0.037 0.000 0.977 369 E CA 0.038 56.480 56.400 0.071 0.000 1.038 369 E CB 0.394 30.122 29.700 0.047 0.000 1.051 369 E HN 0.047 nan 8.360 nan 0.000 0.487 370 E N 0.875 121.091 120.200 0.026 0.000 2.660 370 E HA -0.201 4.150 4.350 0.001 0.000 0.260 370 E C -0.031 176.594 176.600 0.040 0.000 1.122 370 E CA 1.364 57.776 56.400 0.020 0.000 0.755 370 E CB -2.224 27.477 29.700 0.000 0.000 1.345 370 E HN 0.490 nan 8.360 nan 0.000 0.421 371 T N -2.756 111.832 114.554 0.057 0.000 2.754 371 T HA 0.283 4.633 4.350 0.001 0.000 0.286 371 T C 0.304 175.048 174.700 0.074 0.000 0.997 371 T CA -0.864 61.269 62.100 0.056 0.000 0.982 371 T CB 0.824 69.725 68.868 0.054 0.000 1.027 371 T HN -0.100 nan 8.240 nan 0.000 0.529 372 D N 1.938 122.379 120.400 0.069 0.000 2.412 372 D HA 0.108 4.748 4.640 0.001 0.000 0.257 372 D C 0.830 177.199 176.300 0.115 0.000 1.217 372 D CA 0.109 54.158 54.000 0.081 0.000 0.897 372 D CB 0.245 41.084 40.800 0.065 0.000 1.132 372 D HN 0.570 nan 8.370 nan 0.000 0.493 373 R N 3.021 123.614 120.500 0.155 0.000 2.590 373 R HA 0.322 4.663 4.340 0.001 0.000 0.274 373 R C -2.165 174.271 176.300 0.227 0.000 1.061 373 R CA -1.157 55.088 56.100 0.242 0.000 1.081 373 R CB -0.218 30.306 30.300 0.372 0.000 0.984 373 R HN 0.166 nan 8.270 nan 0.000 0.448 374 P HA -0.030 nan 4.420 nan 0.000 0.282 374 P C -0.975 176.467 177.300 0.237 0.000 1.286 374 P CA -0.254 62.971 63.100 0.207 0.000 0.777 374 P CB 0.443 32.259 31.700 0.193 0.000 1.184 375 E N -0.635 119.675 120.200 0.183 0.000 2.207 375 E HA 0.298 4.649 4.350 0.001 0.000 0.270 375 E C -0.869 175.840 176.600 0.181 0.000 0.927 375 E CA -0.951 55.539 56.400 0.150 0.000 0.799 375 E CB 0.548 30.303 29.700 0.092 0.000 1.172 375 E HN 0.197 nan 8.360 nan 0.000 0.404 376 D N 1.595 122.083 120.400 0.148 0.000 2.525 376 D HA -0.050 4.591 4.640 0.001 0.000 0.235 376 D C -0.647 175.754 176.300 0.168 0.000 1.137 376 D CA 0.263 54.362 54.000 0.165 0.000 0.868 376 D CB 0.169 41.020 40.800 0.086 0.000 1.180 376 D HN 0.362 nan 8.370 nan 0.000 0.465 377 F N 3.356 123.362 119.950 0.092 0.000 2.494 377 F HA 0.220 4.748 4.527 0.001 0.000 0.369 377 F C -0.227 175.601 175.800 0.047 0.000 1.098 377 F CA -0.357 57.687 58.000 0.073 0.000 1.154 377 F CB -0.092 38.961 39.000 0.088 0.000 1.103 377 F HN 0.166 nan 8.300 nan 0.000 0.549 378 I N 7.839 128.028 120.570 -0.635 0.000 2.377 378 I HA 0.482 4.652 4.170 0.001 0.000 0.293 378 I C -0.436 175.162 176.117 -0.864 0.000 0.987 378 I CA -0.878 60.070 61.300 -0.587 0.000 1.185 378 I CB 1.550 39.389 38.000 -0.268 0.000 1.341 378 I HN 0.514 nan 8.210 nan 0.000 0.455 379 V N 0.000 119.504 119.914 -0.683 0.000 2.409 379 V HA 0.000 4.121 4.120 0.001 0.000 0.244 379 V CA 0.000 62.038 62.300 -0.437 0.000 1.235 379 V CB 0.000 31.638 31.823 -0.308 0.000 1.184 379 V HN 0.000 nan 8.190 nan 0.000 0.556