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 1gx7_1_A DATA FIRST_RESID 27 DATA SEQUENCE FVQIDEAKCI GCDTCSQYCP TAAIFGEMGE PHSIPHIEAC INCGQCLTHC DATA SEQUENCE PENAIYEAQS WVPEVEKKLK DGKVKCIAMP APAVRYALGD AFGMPVGSVT DATA SEQUENCE TGKMLAALQK LGFAHCWDTE FTADVTIWEE GSEFVERLTK KSDMPLPQFT DATA SEQUENCE SCCPGWQKYA ETYYPELLPH FSTCKSPIGM NGALAKTYGA ERMKYDPKQV DATA SEQUENCE YTVSIMPCIA KKYEGLRPEL KSSGMRDIDA TLTTRELAYM IKKAGIDFAK DATA SEQUENCE LPDGKRDSLM GESTGGATIF GVTGGVMEAA LRFAYEAVTG KKPDSWDFKA DATA SEQUENCE VRGLDGIKEA TVNVGGTDVK VAVVHGAKRF KQVCDDVKAG KSPYHFIEYM DATA SEQUENCE ACPGGCVCGG GQPVMPGVLE A 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 27 F HA 0.000 nan 4.527 nan 0.000 0.279 27 F C 0.000 175.765 175.800 -0.059 0.000 0.967 27 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 27 F CB 0.000 38.964 39.000 -0.060 0.000 1.145 28 V N 0.447 120.471 119.914 0.183 0.000 2.614 28 V HA 0.140 nan 4.120 nan 0.000 0.291 28 V C -1.260 174.771 176.094 -0.105 0.000 1.049 28 V CA -0.195 62.097 62.300 -0.013 0.000 1.038 28 V CB 0.048 31.889 31.823 0.030 0.000 0.980 28 V HN -0.226 8.389 8.190 0.271 -0.262 0.481 29 Q N 6.040 125.594 119.800 -0.411 0.000 2.421 29 Q HA 0.408 nan 4.340 nan 0.000 0.280 29 Q C -1.334 174.397 176.000 -0.447 0.000 1.085 29 Q CA -2.478 53.102 55.803 -0.372 0.000 0.807 29 Q CB 4.838 33.362 28.738 -0.357 0.000 1.405 29 Q HN 0.710 8.591 8.270 -0.648 0.000 0.419 30 I N 0.894 121.395 120.570 -0.116 0.000 2.472 30 I HA 0.093 nan 4.170 nan 0.000 0.290 30 I C -0.278 175.944 176.117 0.175 0.000 1.016 30 I CA -0.198 61.113 61.300 0.019 0.000 1.348 30 I CB 0.980 39.024 38.000 0.073 0.000 1.417 30 I HN 0.383 8.573 8.210 -0.034 0.000 0.521 31 D N 8.181 128.756 120.400 0.293 0.000 2.517 31 D HA 0.014 nan 4.640 nan 0.000 0.220 31 D C -0.743 175.643 176.300 0.143 0.000 1.158 31 D CA -1.080 53.100 54.000 0.299 0.000 0.992 31 D CB -0.115 40.828 40.800 0.237 0.000 1.058 31 D HN 0.748 9.145 8.370 0.222 0.106 0.516 32 E N 5.510 125.792 120.200 0.135 0.000 2.053 32 E HA -0.213 nan 4.350 nan 0.000 0.297 32 E C -1.192 175.454 176.600 0.077 0.000 1.173 32 E CA 0.459 56.919 56.400 0.101 0.000 1.219 32 E CB -1.608 28.166 29.700 0.125 0.000 1.103 32 E HN -0.258 8.168 8.360 0.172 0.038 0.476 33 A N 1.211 124.065 122.820 0.056 0.000 1.586 33 A HA 0.041 nan 4.320 nan 0.000 0.194 33 A C -0.498 177.102 177.584 0.026 0.000 1.991 33 A CA 0.676 52.736 52.037 0.039 0.000 1.590 33 A CB 1.560 20.581 19.000 0.034 0.000 1.564 33 A HN 0.354 8.547 8.150 0.052 -0.011 0.295 34 K N -1.458 118.958 120.400 0.026 0.000 2.681 34 K HA 0.275 nan 4.320 nan 0.000 0.211 34 K C -2.101 174.498 176.600 -0.001 0.000 1.075 34 K CA -0.378 55.917 56.287 0.014 0.000 1.141 34 K CB 0.533 33.043 32.500 0.017 0.000 0.896 34 K HN 0.080 8.249 8.250 0.040 0.105 0.470 35 C N -0.668 118.626 119.300 -0.009 0.000 2.396 35 C HA 0.196 nan 4.460 nan 0.000 0.321 35 C C -1.819 173.161 174.990 -0.016 0.000 1.233 35 C CA -1.550 57.432 59.018 -0.060 0.000 1.440 35 C CB 0.659 28.329 27.740 -0.117 0.000 2.110 35 C HN -0.665 7.503 8.230 0.010 0.068 0.473 36 I N 5.604 126.164 120.570 -0.016 0.000 2.509 36 I HA 0.304 nan 4.170 nan 0.000 0.293 36 I C 0.874 177.009 176.117 0.029 0.000 1.020 36 I CA -1.219 60.096 61.300 0.024 0.000 1.088 36 I CB 2.826 40.840 38.000 0.023 0.000 1.267 36 I HN -0.044 8.140 8.210 -0.042 0.000 0.430 37 G N 7.050 115.914 108.800 0.107 0.000 4.861 37 G HA2 -0.484 nan 3.960 nan 0.000 0.226 37 G HA3 -0.484 nan 3.960 nan 0.000 0.226 37 G C 1.066 176.093 174.900 0.211 0.000 1.350 37 G CA 2.146 47.328 45.100 0.136 0.000 1.018 37 G HN 1.078 9.333 8.290 0.130 0.113 0.712 38 C N 1.007 120.363 119.300 0.092 0.000 2.626 38 C HA 0.181 nan 4.460 nan 0.000 0.266 38 C C -0.378 174.655 174.990 0.073 0.000 1.317 38 C CA -1.461 57.595 59.018 0.063 0.000 1.716 38 C CB -0.667 27.087 27.740 0.023 0.000 1.819 38 C HN 0.160 8.272 8.230 0.028 0.135 0.578 39 D N -0.669 119.813 120.400 0.137 0.000 2.876 39 D HA -0.244 nan 4.640 nan 0.000 0.196 39 D C -0.209 176.111 176.300 0.032 0.000 1.014 39 D CA 1.744 55.812 54.000 0.113 0.000 1.012 39 D CB -1.010 39.824 40.800 0.057 0.000 1.080 39 D HN -0.205 8.218 8.370 0.240 0.092 0.438 40 T N -4.272 110.295 114.554 0.022 0.000 2.894 40 T HA 0.034 nan 4.350 nan 0.000 0.258 40 T C 1.988 176.664 174.700 -0.041 0.000 1.043 40 T CA 2.398 64.489 62.100 -0.015 0.000 1.141 40 T CB 0.278 69.165 68.868 0.030 0.000 0.873 40 T HN 0.281 8.449 8.240 0.035 0.093 0.449 41 C N 0.663 119.975 119.300 0.020 0.000 2.467 41 C HA -0.019 nan 4.460 nan 0.000 0.279 41 C C 1.584 176.560 174.990 -0.024 0.000 1.347 41 C CA 1.600 60.631 59.018 0.022 0.000 1.748 41 C CB -1.403 26.393 27.740 0.094 0.000 1.977 41 C HN 0.295 8.550 8.230 0.041 0.000 0.501 42 S N 0.601 116.317 115.700 0.027 0.000 2.500 42 S HA -0.324 nan 4.470 nan 0.000 0.239 42 S C 1.707 176.236 174.600 -0.120 0.000 0.989 42 S CA 2.797 61.005 58.200 0.013 0.000 0.951 42 S CB -0.911 62.371 63.200 0.137 0.000 0.759 42 S HN 0.291 8.664 8.310 0.105 0.000 0.523 43 Q N 0.471 120.118 119.800 -0.253 0.000 2.378 43 Q HA -0.134 nan 4.340 nan 0.000 0.205 43 Q C 0.592 176.233 176.000 -0.597 0.000 0.954 43 Q CA 1.609 57.134 55.803 -0.463 0.000 0.901 43 Q CB 0.104 28.434 28.738 -0.680 0.000 0.981 43 Q HN -0.505 7.411 8.270 -0.236 0.212 0.483 44 Y N -4.131 116.079 120.300 -0.151 0.000 2.734 44 Y HA 0.119 nan 4.550 nan 0.000 0.278 44 Y C -1.391 174.438 175.900 -0.118 0.000 1.108 44 Y CA -1.443 56.560 58.100 -0.161 0.000 1.211 44 Y CB -0.406 37.895 38.460 -0.265 0.000 1.182 44 Y HN -0.422 7.563 8.280 -0.223 0.161 0.547 45 C N 3.541 122.825 119.300 -0.025 0.000 2.227 45 C HA 0.380 nan 4.460 nan 0.000 0.333 45 C C -0.544 174.413 174.990 -0.054 0.000 1.145 45 C CA -3.621 55.382 59.018 -0.026 0.000 1.643 45 C CB -0.142 27.571 27.740 -0.045 0.000 2.185 45 C HN -0.483 7.605 8.230 -0.093 0.086 0.497 46 P HA -0.145 nan 4.420 nan 0.000 0.217 46 P C -0.218 177.006 177.300 -0.127 0.000 1.150 46 P CA 2.096 65.133 63.100 -0.105 0.000 0.832 46 P CB 0.412 32.054 31.700 -0.096 0.000 0.787 47 T N -8.351 106.176 114.554 -0.046 0.000 3.118 47 T HA 0.054 nan 4.350 nan 0.000 0.260 47 T C 0.217 174.867 174.700 -0.083 0.000 1.139 47 T CA -0.007 62.097 62.100 0.006 0.000 1.085 47 T CB -0.999 67.889 68.868 0.033 0.000 0.934 47 T HN -0.019 8.209 8.240 -0.020 0.000 0.518 48 A N 0.680 123.437 122.820 -0.105 0.000 2.869 48 A HA -0.389 nan 4.320 nan 0.000 0.280 48 A C -1.560 175.934 177.584 -0.150 0.000 1.458 48 A CA 0.894 52.858 52.037 -0.122 0.000 0.776 48 A CB -1.759 17.174 19.000 -0.112 0.000 1.028 48 A HN 0.008 7.891 8.150 -0.098 0.208 0.547 49 A N -1.865 120.850 122.820 -0.174 0.000 2.702 49 A HA 0.355 nan 4.320 nan 0.000 0.305 49 A C -2.348 175.059 177.584 -0.295 0.000 1.213 49 A CA -0.503 51.374 52.037 -0.266 0.000 0.745 49 A CB 0.909 19.744 19.000 -0.274 0.000 1.161 49 A HN -0.325 7.730 8.150 -0.139 0.011 0.445 50 I N -5.242 115.120 120.570 -0.346 0.000 2.984 50 I HA 0.653 nan 4.170 nan 0.000 0.303 50 I C -2.067 173.810 176.117 -0.401 0.000 1.381 50 I CA -1.429 59.634 61.300 -0.395 0.000 0.988 50 I CB 2.866 40.757 38.000 -0.181 0.000 1.307 50 I HN -0.410 7.606 8.210 -0.325 0.000 0.460 51 F N 1.732 121.563 119.950 -0.198 0.000 2.483 51 F HA 0.593 nan 4.527 nan 0.000 0.329 51 F C -0.628 174.935 175.800 -0.395 0.000 1.064 51 F CA -2.326 55.545 58.000 -0.215 0.000 0.986 51 F CB 2.883 41.819 39.000 -0.107 0.000 1.218 51 F HN 0.705 8.867 8.300 -0.230 0.000 0.484 52 G N -0.376 108.352 108.800 -0.120 0.000 2.506 52 G HA2 0.223 nan 3.960 nan 0.000 0.292 52 G HA3 0.223 nan 3.960 nan 0.000 0.292 52 G C -2.527 172.374 174.900 0.001 0.000 1.425 52 G CA 0.263 45.286 45.100 -0.127 0.000 0.788 52 G HN 0.122 8.413 8.290 0.002 0.000 0.490 53 E N -1.269 118.967 120.200 0.060 0.000 2.413 53 E HA 0.180 nan 4.350 nan 0.000 0.277 53 E C -1.195 175.445 176.600 0.067 0.000 0.958 53 E CA -1.888 54.536 56.400 0.040 0.000 0.779 53 E CB 4.376 34.087 29.700 0.019 0.000 1.278 53 E HN 0.241 8.674 8.360 0.122 0.000 0.456 54 M N 1.756 121.386 119.600 0.049 0.000 2.227 54 M HA -0.077 nan 4.480 nan 0.000 0.349 54 M C 0.590 176.912 176.300 0.038 0.000 1.443 54 M CA 1.102 56.430 55.300 0.047 0.000 1.110 54 M CB -0.533 32.086 32.600 0.032 0.000 1.773 54 M HN 0.321 8.631 8.290 0.032 0.000 0.463 55 G N 3.084 111.909 108.800 0.041 0.000 2.218 55 G HA2 -0.289 nan 3.960 nan 0.000 0.216 55 G HA3 -0.289 nan 3.960 nan 0.000 0.216 55 G C -0.857 174.067 174.900 0.040 0.000 0.994 55 G CA -0.213 44.907 45.100 0.033 0.000 0.637 55 G HN 0.315 8.633 8.290 0.047 0.000 0.505 56 E N 0.090 120.324 120.200 0.057 0.000 2.299 56 E HA 0.568 nan 4.350 nan 0.000 0.260 56 E C -2.189 174.475 176.600 0.106 0.000 0.944 56 E CA -3.229 53.212 56.400 0.069 0.000 0.815 56 E CB 0.741 30.479 29.700 0.064 0.000 1.252 56 E HN -0.560 7.675 8.360 0.067 0.166 0.418 57 P HA -0.051 nan 4.420 nan 0.000 0.196 57 P C -1.198 176.301 177.300 0.331 0.000 1.065 57 P CA 1.354 64.542 63.100 0.146 0.000 0.803 57 P CB 0.623 32.391 31.700 0.114 0.000 0.673 58 H N -4.519 114.596 119.070 0.076 0.000 2.932 58 H HA 0.287 nan 4.556 nan 0.000 0.307 58 H C -1.766 173.636 175.328 0.122 0.000 1.391 58 H CA -0.555 55.550 56.048 0.095 0.000 1.130 58 H CB 3.793 33.598 29.762 0.072 0.000 1.836 58 H HN -0.464 7.963 8.280 0.244 0.000 0.522 59 S N -0.310 115.525 115.700 0.225 0.000 2.537 59 S HA 0.266 nan 4.470 nan 0.000 0.270 59 S C -1.738 172.977 174.600 0.191 0.000 1.142 59 S CA -0.872 57.478 58.200 0.249 0.000 0.870 59 S CB 3.019 66.408 63.200 0.314 0.000 1.112 59 S HN 0.850 9.152 8.310 0.144 0.095 0.466 60 I N 2.301 122.952 120.570 0.135 0.000 2.377 60 I HA 0.263 nan 4.170 nan 0.000 0.293 60 I C -1.059 175.052 176.117 -0.010 0.000 0.987 60 I CA -3.069 58.233 61.300 0.004 0.000 1.185 60 I CB 0.743 38.772 38.000 0.049 0.000 1.341 60 I HN 0.305 8.620 8.210 0.175 0.000 0.455 61 P HA 0.048 nan 4.420 nan 0.000 0.215 61 P C -1.196 176.258 177.300 0.256 0.000 1.160 61 P CA 1.270 64.265 63.100 -0.175 0.000 0.869 61 P CB 0.550 31.911 31.700 -0.565 0.000 0.782 62 H N -6.737 112.314 119.070 -0.032 0.000 3.003 62 H HA 0.118 nan 4.556 nan 0.000 0.327 62 H C -1.141 174.189 175.328 0.003 0.000 1.353 62 H CA -1.091 54.969 56.048 0.021 0.000 1.142 62 H CB 2.620 32.419 29.762 0.061 0.000 1.864 62 H HN -0.611 7.715 8.280 0.076 0.000 0.529 63 I N 1.175 121.811 120.570 0.109 0.000 3.884 63 I HA 0.031 nan 4.170 nan 0.000 0.330 63 I C -0.739 175.412 176.117 0.055 0.000 1.451 63 I CA 0.730 62.049 61.300 0.031 0.000 1.165 63 I CB 0.085 38.019 38.000 -0.111 0.000 1.097 63 I HN 0.727 8.976 8.210 0.065 0.000 0.404 64 E N -1.461 118.807 120.200 0.113 0.000 2.734 64 E HA 0.156 nan 4.350 nan 0.000 0.211 64 E C -0.721 176.022 176.600 0.239 0.000 0.991 64 E CA -0.321 56.140 56.400 0.101 0.000 1.065 64 E CB -0.229 29.486 29.700 0.026 0.000 1.047 64 E HN 0.372 8.751 8.360 0.200 0.101 0.470 65 A N -0.037 122.896 122.820 0.190 0.000 1.971 65 A HA 0.263 nan 4.320 nan 0.000 0.200 65 A C -1.090 176.517 177.584 0.038 0.000 1.658 65 A CA 1.427 53.531 52.037 0.112 0.000 0.962 65 A CB 1.301 20.297 19.000 -0.007 0.000 1.053 65 A HN -0.384 7.764 8.150 0.132 0.081 0.533 66 C N 1.589 120.902 119.300 0.022 0.000 2.423 66 C HA 0.201 nan 4.460 nan 0.000 0.378 66 C C 1.313 176.336 174.990 0.055 0.000 1.068 66 C CA -1.148 57.884 59.018 0.023 0.000 1.371 66 C CB -2.466 25.279 27.740 0.008 0.000 1.856 66 C HN 0.205 8.350 8.230 0.032 0.104 0.523 67 I N 3.999 124.616 120.570 0.077 0.000 3.607 67 I HA -0.067 nan 4.170 nan 0.000 0.303 67 I C -0.571 175.598 176.117 0.088 0.000 1.261 67 I CA -0.957 60.397 61.300 0.090 0.000 1.215 67 I CB -1.823 36.261 38.000 0.138 0.000 1.043 67 I HN -0.055 8.173 8.210 0.078 0.028 0.465 68 N N -0.099 118.655 118.700 0.091 0.000 2.714 68 N HA -0.415 nan 4.740 nan 0.000 0.252 68 N C 0.008 175.588 175.510 0.117 0.000 1.014 68 N CA 1.646 54.769 53.050 0.120 0.000 0.735 68 N CB -1.848 36.753 38.487 0.190 0.000 0.924 68 N HN 0.619 8.887 8.380 0.073 0.155 0.540 69 C N -5.433 113.926 119.300 0.097 0.000 2.512 69 C HA 0.198 nan 4.460 nan 0.000 0.276 69 C C 0.228 175.275 174.990 0.094 0.000 1.368 69 C CA -0.713 58.363 59.018 0.097 0.000 1.755 69 C CB 0.179 27.970 27.740 0.085 0.000 2.008 69 C HN 0.268 8.507 8.230 0.088 0.043 0.511 70 G N 0.578 109.433 108.800 0.092 0.000 2.443 70 G HA2 -0.277 nan 3.960 nan 0.000 0.209 70 G HA3 -0.277 nan 3.960 nan 0.000 0.209 70 G C -0.025 174.938 174.900 0.105 0.000 1.176 70 G CA -0.060 45.096 45.100 0.094 0.000 1.074 70 G HN -0.931 7.413 8.290 0.089 0.000 0.577 71 Q N -1.393 118.485 119.800 0.130 0.000 2.117 71 Q HA -0.436 nan 4.340 nan 0.000 0.177 71 Q C 1.747 177.939 176.000 0.319 0.000 2.920 71 Q CA 2.874 58.794 55.803 0.195 0.000 0.193 71 Q CB -1.405 27.397 28.738 0.108 0.000 0.212 71 Q HN 0.074 8.414 8.270 0.116 0.000 0.373 72 C N -1.812 117.605 119.300 0.194 0.000 2.618 72 C HA 0.172 nan 4.460 nan 0.000 0.264 72 C C 1.964 177.056 174.990 0.170 0.000 1.334 72 C CA 0.712 59.840 59.018 0.182 0.000 1.731 72 C CB -0.505 27.297 27.740 0.105 0.000 1.852 72 C HN 0.017 8.254 8.230 0.135 0.073 0.566 73 L N 1.782 123.088 121.223 0.140 0.000 2.023 73 L HA -0.208 nan 4.340 nan 0.000 0.205 73 L C 2.123 179.042 176.870 0.081 0.000 1.073 73 L CA 2.860 57.756 54.840 0.094 0.000 0.745 73 L CB -0.269 41.834 42.059 0.074 0.000 0.900 73 L HN -0.211 8.020 8.230 0.150 0.089 0.435 74 T N -3.865 110.731 114.554 0.070 0.000 3.163 74 T HA -0.142 nan 4.350 nan 0.000 0.260 74 T C 0.157 174.756 174.700 -0.167 0.000 1.156 74 T CA 2.721 64.791 62.100 -0.049 0.000 1.072 74 T CB -1.383 67.439 68.868 -0.076 0.000 0.937 74 T HN 0.247 8.541 8.240 0.090 0.000 0.528 75 H N -2.557 116.539 119.070 0.043 0.000 3.170 75 H HA 0.183 nan 4.556 nan 0.000 0.264 75 H C -1.063 174.289 175.328 0.039 0.000 1.113 75 H CA -0.338 55.745 56.048 0.058 0.000 1.194 75 H CB 1.570 31.397 29.762 0.108 0.000 1.553 75 H HN -0.622 7.560 8.280 0.202 0.219 0.538 76 C N 2.758 122.129 119.300 0.118 0.000 2.347 76 C HA 0.475 nan 4.460 nan 0.000 0.353 76 C C -0.983 174.029 174.990 0.035 0.000 1.273 76 C CA -2.582 56.472 59.018 0.060 0.000 1.861 76 C CB 0.139 27.902 27.740 0.038 0.000 2.420 76 C HN -0.255 7.927 8.230 0.100 0.108 0.542 77 P HA -0.100 nan 4.420 nan 0.000 0.226 77 P C -1.086 176.214 177.300 0.000 0.000 1.153 77 P CA 1.979 65.083 63.100 0.007 0.000 0.777 77 P CB 0.169 31.875 31.700 0.010 0.000 0.794 78 E N -5.732 114.473 120.200 0.008 0.000 2.548 78 E HA -0.042 nan 4.350 nan 0.000 0.206 78 E C -0.529 176.079 176.600 0.014 0.000 1.005 78 E CA -1.681 54.723 56.400 0.006 0.000 0.951 78 E CB -0.987 28.716 29.700 0.006 0.000 1.035 78 E HN -0.232 8.082 8.360 0.014 0.054 0.470 79 N N 0.100 118.813 118.700 0.022 0.000 2.663 79 N HA -0.421 nan 4.740 nan 0.000 0.263 79 N C -1.378 174.171 175.510 0.066 0.000 1.109 79 N CA 0.570 53.644 53.050 0.039 0.000 0.701 79 N CB -0.969 37.534 38.487 0.027 0.000 0.879 79 N HN 0.112 8.310 8.380 0.018 0.193 0.550 80 A N -2.181 120.680 122.820 0.069 0.000 2.545 80 A HA 0.184 nan 4.320 nan 0.000 0.277 80 A C -1.569 176.093 177.584 0.131 0.000 1.301 80 A CA -0.430 51.662 52.037 0.092 0.000 0.935 80 A CB 0.996 20.026 19.000 0.050 0.000 1.093 80 A HN 0.363 8.545 8.150 0.054 0.000 0.519 81 I N -1.680 118.961 120.570 0.119 0.000 2.474 81 I HA 0.609 nan 4.170 nan 0.000 0.294 81 I C -0.997 175.192 176.117 0.119 0.000 1.005 81 I CA -1.469 59.884 61.300 0.088 0.000 1.113 81 I CB 2.386 40.410 38.000 0.040 0.000 1.289 81 I HN -0.770 7.407 8.210 0.113 0.101 0.436 82 Y N 3.792 124.117 120.300 0.041 0.000 2.576 82 Y HA 0.462 nan 4.550 nan 0.000 0.346 82 Y C -2.778 173.153 175.900 0.050 0.000 1.018 82 Y CA -3.132 54.985 58.100 0.030 0.000 1.050 82 Y CB 2.723 41.190 38.460 0.011 0.000 1.280 82 Y HN 0.932 8.963 8.280 -0.416 0.000 0.474 83 E N 0.567 120.817 120.200 0.084 0.000 2.134 83 E HA 0.284 nan 4.350 nan 0.000 0.278 83 E C -0.646 176.058 176.600 0.173 0.000 0.959 83 E CA -1.375 55.057 56.400 0.053 0.000 0.783 83 E CB 0.894 30.651 29.700 0.095 0.000 1.095 83 E HN 0.428 8.901 8.360 0.188 0.000 0.399 84 A N 8.073 130.971 122.820 0.131 0.000 3.015 84 A HA 0.067 nan 4.320 nan 0.000 0.293 84 A C -1.293 176.311 177.584 0.033 0.000 1.572 84 A CA -0.076 52.049 52.037 0.148 0.000 1.274 84 A CB -1.081 18.028 19.000 0.183 0.000 1.156 84 A HN 1.048 9.091 8.150 -0.008 0.102 0.562 85 Q N 0.262 120.109 119.800 0.078 0.000 2.303 85 Q HA 0.083 nan 4.340 nan 0.000 0.303 85 Q C -1.214 174.899 176.000 0.188 0.000 0.831 85 Q CA -0.452 55.435 55.803 0.140 0.000 1.066 85 Q CB 0.967 29.843 28.738 0.230 0.000 1.354 85 Q HN -0.123 8.177 8.270 0.102 0.031 0.394 86 S N 1.946 117.693 115.700 0.078 0.000 4.053 86 S HA -0.063 nan 4.470 nan 0.000 0.184 86 S C -0.160 174.503 174.600 0.105 0.000 1.324 86 S CA 0.511 58.752 58.200 0.069 0.000 0.956 86 S CB -1.418 61.787 63.200 0.007 0.000 1.503 86 S HN 0.270 8.594 8.310 0.024 0.000 0.440 87 W N 3.645 124.973 121.300 0.046 0.000 2.905 87 W HA -0.020 nan 4.660 nan 0.000 0.251 87 W C 0.379 176.963 176.519 0.109 0.000 1.305 87 W CA 2.352 59.740 57.345 0.073 0.000 1.465 87 W CB 0.865 30.367 29.460 0.070 0.000 1.122 87 W HN 0.384 8.792 8.180 0.396 0.009 0.659 88 V N 0.633 120.744 119.914 0.329 0.000 2.233 88 V HA -0.515 nan 4.120 nan 0.000 0.252 88 V C -0.781 175.458 176.094 0.243 0.000 1.063 88 V CA 6.680 69.157 62.300 0.295 0.000 1.032 88 V CB -2.957 29.034 31.823 0.279 0.000 0.645 88 V HN 0.108 8.406 8.190 0.284 0.063 0.446 89 P HA -0.180 nan 4.420 nan 0.000 0.218 89 P C 1.543 178.895 177.300 0.087 0.000 1.149 89 P CA 3.065 66.226 63.100 0.102 0.000 0.817 89 P CB -0.374 31.356 31.700 0.050 0.000 0.785 90 E N -1.107 119.152 120.200 0.098 0.000 2.107 90 E HA -0.216 nan 4.350 nan 0.000 0.191 90 E C 2.338 179.055 176.600 0.195 0.000 0.982 90 E CA 2.887 59.330 56.400 0.071 0.000 0.809 90 E CB 0.105 29.762 29.700 -0.072 0.000 0.756 90 E HN -0.363 7.921 8.360 0.125 0.151 0.459 91 V N -0.143 120.010 119.914 0.398 0.000 2.358 91 V HA -0.369 nan 4.120 nan 0.000 0.246 91 V C 2.659 178.910 176.094 0.261 0.000 1.047 91 V CA 4.053 66.620 62.300 0.445 0.000 1.035 91 V CB -0.608 31.503 31.823 0.480 0.000 0.658 91 V HN 0.193 8.652 8.190 0.448 0.000 0.452 92 E N -0.885 119.435 120.200 0.200 0.000 2.204 92 E HA -0.362 nan 4.350 nan 0.000 0.194 92 E C 2.177 178.804 176.600 0.045 0.000 0.989 92 E CA 3.173 59.642 56.400 0.115 0.000 0.824 92 E CB -0.474 29.282 29.700 0.094 0.000 0.756 92 E HN 0.222 8.659 8.360 0.226 0.058 0.477 93 K N -1.015 119.395 120.400 0.017 0.000 2.103 93 K HA -0.301 nan 4.320 nan 0.000 0.207 93 K C 1.908 178.462 176.600 -0.076 0.000 1.048 93 K CA 3.274 59.537 56.287 -0.040 0.000 0.930 93 K CB -0.008 32.450 32.500 -0.070 0.000 0.716 93 K HN 0.034 8.208 8.250 0.041 0.101 0.444 94 K N -2.506 117.831 120.400 -0.105 0.000 2.446 94 K HA 0.086 nan 4.320 nan 0.000 0.203 94 K C 0.204 176.788 176.600 -0.027 0.000 1.027 94 K CA -0.876 55.325 56.287 -0.143 0.000 1.166 94 K CB -0.724 31.547 32.500 -0.381 0.000 0.869 94 K HN -0.434 7.649 8.250 -0.074 0.122 0.504 95 L N -0.819 120.412 121.223 0.013 0.000 2.286 95 L HA -0.165 nan 4.340 nan 0.000 0.203 95 L C 2.063 178.919 176.870 -0.023 0.000 1.068 95 L CA 1.953 56.800 54.840 0.011 0.000 0.811 95 L CB 0.423 42.490 42.059 0.015 0.000 0.989 95 L HN -0.256 7.749 8.230 0.008 0.230 0.467 96 K N -0.813 119.572 120.400 -0.025 0.000 2.001 96 K HA -0.239 nan 4.320 nan 0.000 0.208 96 K C 1.813 178.390 176.600 -0.037 0.000 1.048 96 K CA 2.938 59.207 56.287 -0.030 0.000 0.932 96 K CB 0.345 32.829 32.500 -0.026 0.000 0.715 96 K HN -0.099 8.142 8.250 -0.016 0.000 0.437 97 D N -0.605 119.766 120.400 -0.048 0.000 2.943 97 D HA 0.146 nan 4.640 nan 0.000 0.249 97 D C -0.276 175.985 176.300 -0.066 0.000 1.231 97 D CA -1.552 52.416 54.000 -0.054 0.000 0.979 97 D CB -0.621 40.143 40.800 -0.061 0.000 1.053 97 D HN 0.257 8.474 8.370 -0.054 0.120 0.504 98 G N 0.813 109.579 108.800 -0.056 0.000 3.353 98 G HA2 0.038 nan 3.960 nan 0.000 0.247 98 G HA3 0.038 nan 3.960 nan 0.000 0.247 98 G C -0.702 174.156 174.900 -0.070 0.000 1.025 98 G CA 0.152 45.213 45.100 -0.064 0.000 1.863 98 G HN -0.243 7.947 8.290 -0.046 0.072 0.635 99 K N -0.078 120.282 120.400 -0.067 0.000 2.373 99 K HA 0.302 nan 4.320 nan 0.000 0.200 99 K C -0.901 175.660 176.600 -0.065 0.000 1.054 99 K CA -0.394 55.861 56.287 -0.054 0.000 1.065 99 K CB 1.721 34.199 32.500 -0.037 0.000 0.886 99 K HN -0.004 8.087 8.250 -0.072 0.116 0.546 100 V N -0.070 119.793 119.914 -0.084 0.000 2.448 100 V HA 0.252 nan 4.120 nan 0.000 0.295 100 V C -0.583 175.446 176.094 -0.109 0.000 1.025 100 V CA -1.877 60.373 62.300 -0.083 0.000 0.859 100 V CB 1.259 33.041 31.823 -0.069 0.000 0.988 100 V HN -0.791 7.263 8.190 -0.093 0.080 0.431 101 K N 5.296 125.586 120.400 -0.184 0.000 2.227 101 K HA 0.337 nan 4.320 nan 0.000 0.280 101 K C -0.454 176.067 176.600 -0.132 0.000 1.041 101 K CA -2.877 53.260 56.287 -0.250 0.000 0.905 101 K CB 0.550 32.709 32.500 -0.569 0.000 1.068 101 K HN 1.111 9.104 8.250 -0.227 0.121 0.470 102 C N 5.295 124.584 119.300 -0.018 0.000 2.610 102 C HA 0.050 nan 4.460 nan 0.000 0.382 102 C C -0.242 174.686 174.990 -0.105 0.000 1.287 102 C CA 0.790 59.847 59.018 0.065 0.000 1.640 102 C CB -1.840 26.061 27.740 0.268 0.000 2.335 102 C HN 0.614 8.834 8.230 -0.017 0.000 0.577 103 I N 4.796 125.231 120.570 -0.225 0.000 2.365 103 I HA 0.277 nan 4.170 nan 0.000 0.291 103 I C -1.029 174.896 176.117 -0.319 0.000 1.004 103 I CA -2.106 58.983 61.300 -0.353 0.000 1.311 103 I CB 0.322 38.048 38.000 -0.456 0.000 1.401 103 I HN 0.786 8.781 8.210 -0.177 0.109 0.491 104 A N 8.118 130.766 122.820 -0.286 0.000 2.289 104 A HA 0.567 nan 4.320 nan 0.000 0.298 104 A C -1.678 175.815 177.584 -0.152 0.000 1.208 104 A CA -1.057 50.802 52.037 -0.296 0.000 0.845 104 A CB 1.129 20.030 19.000 -0.165 0.000 1.125 104 A HN 0.896 8.782 8.150 -0.262 0.108 0.517 105 M N 3.479 122.993 119.600 -0.144 0.000 2.561 105 M HA 0.446 nan 4.480 nan 0.000 0.266 105 M C -2.556 173.722 176.300 -0.036 0.000 1.080 105 M CA -2.957 52.321 55.300 -0.036 0.000 0.993 105 M CB 0.049 32.628 32.600 -0.035 0.000 1.303 105 M HN 1.032 9.081 8.290 -0.232 0.102 0.462 106 P HA 0.523 nan 4.420 nan 0.000 0.282 106 P C -2.275 175.040 177.300 0.025 0.000 1.287 106 P CA -1.114 61.987 63.100 0.002 0.000 0.792 106 P CB 0.986 32.698 31.700 0.019 0.000 1.163 107 A N -4.202 118.635 122.820 0.028 0.000 2.393 107 A HA 0.542 nan 4.320 nan 0.000 0.306 107 A C -1.813 175.787 177.584 0.027 0.000 1.050 107 A CA -2.845 49.221 52.037 0.048 0.000 0.724 107 A CB 1.107 20.143 19.000 0.060 0.000 1.248 107 A HN 0.038 8.202 8.150 0.023 0.000 0.424 108 P HA -0.370 nan 4.420 nan 0.000 0.219 108 P C 0.282 177.661 177.300 0.131 0.000 1.161 108 P CA 3.445 66.600 63.100 0.091 0.000 0.909 108 P CB 0.163 31.998 31.700 0.226 0.000 0.793 109 A N -7.017 115.892 122.820 0.148 0.000 2.167 109 A HA -0.019 nan 4.320 nan 0.000 0.214 109 A C 0.970 178.618 177.584 0.108 0.000 1.151 109 A CA 1.403 53.530 52.037 0.150 0.000 0.735 109 A CB -0.324 18.756 19.000 0.134 0.000 0.802 109 A HN 0.219 8.458 8.150 0.149 0.000 0.467 110 V N -1.143 118.813 119.914 0.070 0.000 2.341 110 V HA -0.213 nan 4.120 nan 0.000 0.240 110 V C 1.834 177.954 176.094 0.043 0.000 1.035 110 V CA 3.338 65.674 62.300 0.060 0.000 1.033 110 V CB 0.002 31.858 31.823 0.054 0.000 0.678 110 V HN -0.432 7.568 8.190 0.054 0.222 0.464 111 R N 0.039 120.504 120.500 -0.058 0.000 2.105 111 R HA -0.389 nan 4.340 nan 0.000 0.239 111 R C 2.414 178.646 176.300 -0.114 0.000 1.135 111 R CA 3.579 59.609 56.100 -0.116 0.000 0.967 111 R CB -0.613 29.489 30.300 -0.329 0.000 0.861 111 R HN 0.424 8.551 8.270 -0.065 0.104 0.442 112 Y N -1.291 119.094 120.300 0.142 0.000 2.314 112 Y HA -0.220 nan 4.550 nan 0.000 0.293 112 Y C 2.264 178.238 175.900 0.124 0.000 1.129 112 Y CA 2.066 60.241 58.100 0.125 0.000 1.201 112 Y CB -0.418 38.093 38.460 0.086 0.000 0.999 112 Y HN -0.608 7.502 8.280 -0.262 0.013 0.541 113 A N -0.815 122.128 122.820 0.204 0.000 2.081 113 A HA -0.034 nan 4.320 nan 0.000 0.214 113 A C 1.866 179.515 177.584 0.107 0.000 1.158 113 A CA 1.791 53.910 52.037 0.138 0.000 0.724 113 A CB -0.729 18.331 19.000 0.100 0.000 0.826 113 A HN -0.223 7.913 8.150 0.170 0.116 0.463 114 L N -0.111 121.192 121.223 0.133 0.000 2.083 114 L HA -0.257 nan 4.340 nan 0.000 0.209 114 L C 2.043 178.978 176.870 0.108 0.000 1.083 114 L CA 2.296 57.202 54.840 0.111 0.000 0.752 114 L CB -0.272 41.899 42.059 0.185 0.000 0.899 114 L HN 0.251 8.445 8.230 0.141 0.121 0.433 115 G N -2.956 105.999 108.800 0.258 0.000 2.462 115 G HA2 -0.392 nan 3.960 nan 0.000 0.220 115 G HA3 -0.392 nan 3.960 nan 0.000 0.220 115 G C 0.399 175.432 174.900 0.221 0.000 1.121 115 G CA 2.227 47.555 45.100 0.380 0.000 0.758 115 G HN -0.252 8.204 8.290 0.300 0.014 0.559 116 D N 1.597 122.056 120.400 0.099 0.000 2.312 116 D HA -0.092 nan 4.640 nan 0.000 0.211 116 D C 2.099 178.350 176.300 -0.082 0.000 0.964 116 D CA 2.404 56.421 54.000 0.028 0.000 0.877 116 D CB -0.482 40.329 40.800 0.018 0.000 0.924 116 D HN -0.427 7.845 8.370 0.104 0.159 0.515 117 A N -0.531 122.149 122.820 -0.233 0.000 2.119 117 A HA -0.060 nan 4.320 nan 0.000 0.216 117 A C 0.669 177.862 177.584 -0.651 0.000 1.152 117 A CA 2.313 54.044 52.037 -0.509 0.000 0.708 117 A CB -0.150 18.373 19.000 -0.795 0.000 0.805 117 A HN -0.202 7.680 8.150 -0.183 0.158 0.460 118 F N -5.524 114.357 119.950 -0.114 0.000 2.661 118 F HA 0.035 nan 4.527 nan 0.000 0.306 118 F C -0.101 175.698 175.800 -0.002 0.000 1.094 118 F CA -1.420 56.534 58.000 -0.077 0.000 1.254 118 F CB 0.714 39.636 39.000 -0.131 0.000 1.040 118 F HN -0.437 7.648 8.300 -0.057 0.181 0.562 119 G N -0.660 108.195 108.800 0.092 0.000 2.160 119 G HA2 -0.371 nan 3.960 nan 0.000 0.251 119 G HA3 -0.371 nan 3.960 nan 0.000 0.251 119 G C -0.441 174.533 174.900 0.123 0.000 1.008 119 G CA 0.134 45.283 45.100 0.082 0.000 0.724 119 G HN -0.657 7.447 8.290 0.006 0.189 0.514 120 M N 1.075 120.782 119.600 0.180 0.000 2.233 120 M HA 0.283 nan 4.480 nan 0.000 0.355 120 M C -2.284 174.105 176.300 0.149 0.000 1.191 120 M CA -2.121 53.294 55.300 0.190 0.000 1.101 120 M CB 1.087 33.864 32.600 0.295 0.000 1.592 120 M HN -0.276 8.022 8.290 0.201 0.113 0.461 121 P HA -0.054 nan 4.420 nan 0.000 0.265 121 P C -1.014 176.348 177.300 0.102 0.000 1.187 121 P CA -0.232 62.922 63.100 0.090 0.000 0.766 121 P CB 0.362 32.106 31.700 0.073 0.000 0.820 122 V N 2.224 122.184 119.914 0.077 0.000 2.157 122 V HA -0.041 nan 4.120 nan 0.000 0.241 122 V C 0.015 176.147 176.094 0.064 0.000 1.349 122 V CA 0.411 62.756 62.300 0.075 0.000 1.319 122 V CB -2.702 29.148 31.823 0.046 0.000 1.421 122 V HN 0.225 8.450 8.190 0.059 0.000 0.501 123 G N 6.937 115.790 108.800 0.089 0.000 2.445 123 G HA2 -0.140 nan 3.960 nan 0.000 0.233 123 G HA3 -0.140 nan 3.960 nan 0.000 0.233 123 G C -1.511 173.439 174.900 0.084 0.000 1.308 123 G CA -0.042 45.090 45.100 0.055 0.000 1.179 123 G HN 0.159 8.462 8.290 0.129 0.064 0.637 124 S N -0.372 115.415 115.700 0.145 0.000 2.709 124 S HA 0.272 nan 4.470 nan 0.000 0.302 124 S C -0.317 174.406 174.600 0.205 0.000 1.127 124 S CA -1.518 56.770 58.200 0.147 0.000 0.905 124 S CB 2.676 65.974 63.200 0.164 0.000 1.151 124 S HN -0.140 8.288 8.310 0.196 0.000 0.510 125 V N 3.467 123.485 119.914 0.174 0.000 2.125 125 V HA 0.112 nan 4.120 nan 0.000 0.263 125 V C -0.092 176.109 176.094 0.178 0.000 1.365 125 V CA -0.323 62.125 62.300 0.246 0.000 1.276 125 V CB -2.055 29.849 31.823 0.136 0.000 1.350 125 V HN 0.321 8.580 8.190 0.116 0.000 0.487 126 T N 3.775 118.455 114.554 0.210 0.000 3.118 126 T HA -0.077 nan 4.350 nan 0.000 0.260 126 T C 1.305 175.930 174.700 -0.125 0.000 1.139 126 T CA 2.306 64.436 62.100 0.051 0.000 1.085 126 T CB -0.432 68.563 68.868 0.211 0.000 0.934 126 T HN -0.185 8.260 8.240 0.413 0.043 0.518 127 T N 4.412 118.873 114.554 -0.156 0.000 2.567 127 T HA -0.461 nan 4.350 nan 0.000 0.261 127 T C 2.030 176.652 174.700 -0.130 0.000 1.123 127 T CA 4.228 66.238 62.100 -0.150 0.000 1.166 127 T CB -0.694 68.162 68.868 -0.021 0.000 0.860 127 T HN 0.074 8.215 8.240 -0.044 0.073 0.436 128 G N -0.179 108.549 108.800 -0.119 0.000 2.408 128 G HA2 -0.306 nan 3.960 nan 0.000 0.217 128 G HA3 -0.306 nan 3.960 nan 0.000 0.217 128 G C 0.732 175.492 174.900 -0.233 0.000 1.150 128 G CA 1.605 46.627 45.100 -0.129 0.000 0.776 128 G HN -0.302 7.940 8.290 -0.081 0.000 0.542 129 K N 1.823 121.985 120.400 -0.396 0.000 2.057 129 K HA -0.277 nan 4.320 nan 0.000 0.207 129 K C 2.013 178.088 176.600 -0.874 0.000 1.049 129 K CA 2.854 58.667 56.287 -0.790 0.000 0.931 129 K CB -0.462 31.316 32.500 -1.203 0.000 0.714 129 K HN -0.367 7.687 8.250 -0.327 0.000 0.440 130 M N 0.579 119.858 119.600 -0.535 0.000 2.132 130 M HA -0.317 nan 4.480 nan 0.000 0.263 130 M C 1.622 177.902 176.300 -0.033 0.000 1.065 130 M CA 3.844 59.103 55.300 -0.069 0.000 1.122 130 M CB 0.038 32.685 32.600 0.079 0.000 1.365 130 M HN -0.043 7.976 8.290 -0.451 0.000 0.411 131 L N -1.580 119.597 121.223 -0.077 0.000 2.046 131 L HA -0.417 nan 4.340 nan 0.000 0.208 131 L C 1.817 178.670 176.870 -0.028 0.000 1.077 131 L CA 2.922 57.747 54.840 -0.025 0.000 0.747 131 L CB -0.738 41.301 42.059 -0.032 0.000 0.896 131 L HN -0.147 7.929 8.230 -0.128 0.078 0.432 132 A N -1.228 121.538 122.820 -0.091 0.000 1.902 132 A HA -0.359 nan 4.320 nan 0.000 0.217 132 A C 1.780 179.333 177.584 -0.053 0.000 1.181 132 A CA 3.159 55.145 52.037 -0.085 0.000 0.623 132 A CB -1.071 17.845 19.000 -0.141 0.000 0.818 132 A HN 0.501 8.455 8.150 -0.149 0.107 0.443 133 A N -1.205 121.587 122.820 -0.045 0.000 1.902 133 A HA -0.283 nan 4.320 nan 0.000 0.217 133 A C 2.207 179.833 177.584 0.071 0.000 1.181 133 A CA 2.907 54.969 52.037 0.042 0.000 0.623 133 A CB -0.715 18.399 19.000 0.189 0.000 0.818 133 A HN -0.169 7.843 8.150 -0.122 0.064 0.443 134 L N -1.978 119.317 121.223 0.121 0.000 2.017 134 L HA -0.526 nan 4.340 nan 0.000 0.208 134 L C 2.098 179.036 176.870 0.113 0.000 1.073 134 L CA 3.010 57.981 54.840 0.218 0.000 0.745 134 L CB -0.461 41.730 42.059 0.222 0.000 0.894 134 L HN 0.371 8.552 8.230 0.101 0.109 0.432 135 Q N -0.883 118.951 119.800 0.057 0.000 2.084 135 Q HA -0.334 nan 4.340 nan 0.000 0.202 135 Q C 3.052 179.035 176.000 -0.029 0.000 0.978 135 Q CA 3.421 59.239 55.803 0.025 0.000 0.844 135 Q CB -0.148 28.599 28.738 0.014 0.000 0.898 135 Q HN 0.241 8.541 8.270 0.051 0.000 0.426 136 K N -1.009 119.363 120.400 -0.047 0.000 2.418 136 K HA -0.149 nan 4.320 nan 0.000 0.195 136 K C 1.361 177.879 176.600 -0.137 0.000 1.035 136 K CA 2.265 58.508 56.287 -0.073 0.000 1.003 136 K CB 0.012 32.480 32.500 -0.053 0.000 0.793 136 K HN -0.223 8.010 8.250 -0.027 0.000 0.494 137 L N -2.949 118.143 121.223 -0.219 0.000 2.591 137 L HA 0.010 nan 4.340 nan 0.000 0.228 137 L C 0.399 176.890 176.870 -0.632 0.000 1.133 137 L CA 0.330 54.889 54.840 -0.467 0.000 0.880 137 L CB 0.231 41.883 42.059 -0.680 0.000 1.033 137 L HN -0.416 7.571 8.230 -0.152 0.152 0.450 138 G N -2.206 106.394 108.800 -0.332 0.000 2.176 138 G HA2 -0.318 nan 3.960 nan 0.000 0.232 138 G HA3 -0.318 nan 3.960 nan 0.000 0.232 138 G C 0.502 175.375 174.900 -0.045 0.000 0.986 138 G CA 0.391 45.374 45.100 -0.194 0.000 0.643 138 G HN -0.383 7.576 8.290 -0.205 0.209 0.522 139 F N 2.488 122.430 119.950 -0.012 0.000 2.913 139 F HA 0.050 nan 4.527 nan 0.000 0.306 139 F C -0.842 174.952 175.800 -0.009 0.000 1.205 139 F CA -3.796 54.190 58.000 -0.024 0.000 1.359 139 F CB -2.512 36.483 39.000 -0.010 0.000 1.260 139 F HN 0.167 8.323 8.300 -0.140 0.061 0.545 140 A N 1.923 124.843 122.820 0.166 0.000 3.117 140 A HA 0.079 nan 4.320 nan 0.000 0.255 140 A C -1.734 176.013 177.584 0.273 0.000 1.583 140 A CA -0.174 51.956 52.037 0.155 0.000 1.234 140 A CB -1.345 17.724 19.000 0.115 0.000 1.076 140 A HN -0.048 8.078 8.150 0.123 0.098 0.653 141 H N -2.371 116.648 119.070 -0.086 0.000 2.927 141 H HA 0.095 nan 4.556 nan 0.000 0.213 141 H C -2.517 172.595 175.328 -0.360 0.000 1.363 141 H CA -0.554 55.316 56.048 -0.298 0.000 1.369 141 H CB 0.331 29.798 29.762 -0.491 0.000 2.040 141 H HN -0.135 8.113 8.280 0.122 0.105 0.544 142 C N 1.002 120.278 119.300 -0.041 0.000 2.459 142 C HA 0.272 nan 4.460 nan 0.000 0.358 142 C C -0.504 174.609 174.990 0.205 0.000 1.162 142 C CA -1.656 57.388 59.018 0.044 0.000 1.559 142 C CB -2.275 25.507 27.740 0.070 0.000 2.132 142 C HN 0.442 8.682 8.230 0.016 0.000 0.536 143 W N 5.919 127.208 121.300 -0.019 0.000 2.299 143 W HA 0.258 nan 4.660 nan 0.000 0.319 143 W C -1.120 175.388 176.519 -0.018 0.000 1.008 143 W CA -2.317 55.002 57.345 -0.044 0.000 1.384 143 W CB -0.965 28.465 29.460 -0.050 0.000 1.220 143 W HN 0.909 9.169 8.180 0.132 0.000 0.402 144 D N 2.820 123.336 120.400 0.193 0.000 2.392 144 D HA 0.442 nan 4.640 nan 0.000 0.246 144 D C 0.925 177.299 176.300 0.123 0.000 1.013 144 D CA -1.876 52.200 54.000 0.127 0.000 0.993 144 D CB 4.432 45.291 40.800 0.098 0.000 1.219 144 D HN 0.155 8.632 8.370 0.179 0.000 0.538 145 T N -0.069 114.538 114.554 0.089 0.000 3.228 145 T HA -0.055 nan 4.350 nan 0.000 0.261 145 T C 1.835 176.559 174.700 0.039 0.000 1.171 145 T CA 2.448 64.575 62.100 0.045 0.000 1.056 145 T CB -1.087 67.784 68.868 0.004 0.000 0.938 145 T HN 0.674 8.961 8.240 0.078 0.000 0.539 146 E N 2.530 122.785 120.200 0.092 0.000 2.347 146 E HA -0.219 nan 4.350 nan 0.000 0.196 146 E C 1.510 178.200 176.600 0.149 0.000 1.008 146 E CA 2.390 58.848 56.400 0.098 0.000 0.852 146 E CB -0.638 29.121 29.700 0.098 0.000 0.783 146 E HN -0.288 8.101 8.360 0.105 0.034 0.505 147 F N 0.434 120.369 119.950 -0.026 0.000 2.164 147 F HA -0.062 nan 4.527 nan 0.000 0.287 147 F C 1.082 176.845 175.800 -0.061 0.000 1.086 147 F CA 4.090 62.062 58.000 -0.047 0.000 1.249 147 F CB 0.829 39.781 39.000 -0.079 0.000 1.059 147 F HN -0.265 8.140 8.300 0.248 0.044 0.490 148 T N -0.079 114.558 114.554 0.137 0.000 3.054 148 T HA -0.081 nan 4.350 nan 0.000 0.259 148 T C 1.303 175.905 174.700 -0.163 0.000 1.092 148 T CA 2.678 64.784 62.100 0.010 0.000 1.121 148 T CB -0.383 68.582 68.868 0.162 0.000 0.912 148 T HN -0.304 8.114 8.240 0.297 0.000 0.489 149 A N 0.539 123.197 122.820 -0.271 0.000 2.169 149 A HA -0.031 nan 4.320 nan 0.000 0.212 149 A C 1.007 178.324 177.584 -0.445 0.000 1.153 149 A CA 2.222 53.869 52.037 -0.650 0.000 0.756 149 A CB -0.372 17.928 19.000 -1.167 0.000 0.813 149 A HN 0.349 8.266 8.150 -0.184 0.122 0.471 150 D N -1.084 119.206 120.400 -0.184 0.000 2.178 150 D HA -0.163 nan 4.640 nan 0.000 0.202 150 D C 1.690 178.048 176.300 0.097 0.000 0.974 150 D CA 4.072 58.074 54.000 0.004 0.000 0.841 150 D CB 0.105 40.921 40.800 0.027 0.000 0.953 150 D HN -0.419 7.800 8.370 -0.177 0.044 0.478 151 V N -1.224 118.659 119.914 -0.051 0.000 2.719 151 V HA -0.201 nan 4.120 nan 0.000 0.252 151 V C 2.079 178.194 176.094 0.036 0.000 1.065 151 V CA 3.336 65.622 62.300 -0.024 0.000 1.086 151 V CB -0.780 30.924 31.823 -0.198 0.000 0.700 151 V HN -0.414 7.516 8.190 -0.163 0.162 0.467 152 T N 3.122 117.663 114.554 -0.021 0.000 2.788 152 T HA -0.312 nan 4.350 nan 0.000 0.268 152 T C 1.735 176.512 174.700 0.130 0.000 1.044 152 T CA 4.319 66.445 62.100 0.044 0.000 1.139 152 T CB -0.756 68.100 68.868 -0.019 0.000 0.867 152 T HN -0.531 7.543 8.240 -0.120 0.094 0.454 153 I N 1.518 122.177 120.570 0.148 0.000 2.286 153 I HA -0.256 nan 4.170 nan 0.000 0.245 153 I C 1.599 177.685 176.117 -0.051 0.000 1.104 153 I CA 1.243 62.623 61.300 0.133 0.000 1.397 153 I CB -1.337 36.798 38.000 0.223 0.000 1.072 153 I HN -0.422 7.756 8.210 0.098 0.090 0.417 154 W N -0.869 120.403 121.300 -0.046 0.000 2.611 154 W HA -0.357 nan 4.660 nan 0.000 0.251 154 W C 2.489 178.917 176.519 -0.151 0.000 1.265 154 W CA 3.180 60.485 57.345 -0.067 0.000 1.295 154 W CB -0.075 29.385 29.460 0.000 0.000 1.129 154 W HN 0.627 8.886 8.180 0.323 0.115 0.630 155 E N -0.369 119.889 120.200 0.095 0.000 2.035 155 E HA -0.122 nan 4.350 nan 0.000 0.191 155 E C 2.199 178.753 176.600 -0.077 0.000 0.966 155 E CA 2.947 59.356 56.400 0.015 0.000 0.823 155 E CB -0.340 29.373 29.700 0.023 0.000 0.791 155 E HN -0.190 8.076 8.360 0.107 0.158 0.459 156 E N -0.985 119.185 120.200 -0.050 0.000 2.385 156 E HA -0.011 nan 4.350 nan 0.000 0.194 156 E C 2.852 179.373 176.600 -0.130 0.000 1.013 156 E CA 1.365 57.729 56.400 -0.060 0.000 0.866 156 E CB 0.206 29.953 29.700 0.078 0.000 0.832 156 E HN 0.451 8.718 8.360 0.022 0.106 0.500 157 G N 0.432 109.082 108.800 -0.250 0.000 2.404 157 G HA2 -0.223 nan 3.960 nan 0.000 0.214 157 G HA3 -0.223 nan 3.960 nan 0.000 0.214 157 G C 0.681 175.262 174.900 -0.531 0.000 1.189 157 G CA 2.115 46.990 45.100 -0.375 0.000 0.789 157 G HN 0.395 8.344 8.290 -0.318 0.150 0.533 158 S N 2.721 117.901 115.700 -0.867 0.000 2.368 158 S HA -0.486 nan 4.470 nan 0.000 0.225 158 S C 1.772 176.293 174.600 -0.132 0.000 1.030 158 S CA 3.741 61.700 58.200 -0.401 0.000 0.999 158 S CB -0.352 62.690 63.200 -0.265 0.000 0.844 158 S HN -0.670 6.952 8.310 -1.147 0.000 0.459 159 E N 2.077 122.202 120.200 -0.125 0.000 2.058 159 E HA -0.350 nan 4.350 nan 0.000 0.194 159 E C 1.860 178.435 176.600 -0.041 0.000 0.997 159 E CA 2.937 59.292 56.400 -0.076 0.000 0.801 159 E CB -0.063 29.583 29.700 -0.090 0.000 0.746 159 E HN 0.057 8.207 8.360 -0.169 0.108 0.450 160 F N -0.170 119.638 119.950 -0.237 0.000 2.102 160 F HA -0.294 nan 4.527 nan 0.000 0.298 160 F C 1.759 177.509 175.800 -0.083 0.000 1.105 160 F CA 2.750 60.619 58.000 -0.218 0.000 1.239 160 F CB -0.011 38.822 39.000 -0.280 0.000 0.991 160 F HN -0.440 7.680 8.300 0.001 0.180 0.474 161 V N -0.696 119.127 119.914 -0.152 0.000 2.343 161 V HA -0.546 nan 4.120 nan 0.000 0.247 161 V C 2.262 178.277 176.094 -0.132 0.000 1.051 161 V CA 4.589 66.787 62.300 -0.169 0.000 1.036 161 V CB -1.048 30.797 31.823 0.036 0.000 0.654 161 V HN 0.186 8.372 8.190 -0.006 0.000 0.451 162 E N -1.008 119.146 120.200 -0.078 0.000 2.152 162 E HA -0.314 nan 4.350 nan 0.000 0.192 162 E C 2.394 178.945 176.600 -0.081 0.000 0.983 162 E CA 3.430 59.795 56.400 -0.059 0.000 0.818 162 E CB -0.315 29.365 29.700 -0.034 0.000 0.758 162 E HN 0.301 8.447 8.360 -0.058 0.179 0.467 163 R N -0.425 120.017 120.500 -0.096 0.000 2.090 163 R HA -0.219 nan 4.340 nan 0.000 0.228 163 R C 3.183 179.407 176.300 -0.126 0.000 1.110 163 R CA 3.250 59.295 56.100 -0.091 0.000 0.973 163 R CB -0.007 30.263 30.300 -0.051 0.000 0.869 163 R HN 0.297 8.328 8.270 -0.089 0.185 0.440 164 L N -0.943 120.153 121.223 -0.211 0.000 2.191 164 L HA -0.249 nan 4.340 nan 0.000 0.212 164 L C 1.380 178.155 176.870 -0.158 0.000 1.103 164 L CA 2.765 57.459 54.840 -0.243 0.000 0.769 164 L CB -0.149 41.682 42.059 -0.380 0.000 0.908 164 L HN 0.418 8.375 8.230 -0.275 0.108 0.438 165 T N -9.348 105.133 114.554 -0.121 0.000 3.069 165 T HA 0.078 nan 4.350 nan 0.000 0.252 165 T C 0.104 174.764 174.700 -0.067 0.000 1.053 165 T CA -0.778 61.272 62.100 -0.083 0.000 0.964 165 T CB 0.135 68.964 68.868 -0.064 0.000 1.005 165 T HN -0.443 7.587 8.240 -0.122 0.138 0.532 166 K N -1.088 119.268 120.400 -0.073 0.000 3.069 166 K HA -0.422 nan 4.320 nan 0.000 0.267 166 K C 0.107 176.678 176.600 -0.048 0.000 1.082 166 K CA 0.913 57.163 56.287 -0.061 0.000 0.782 166 K CB -1.492 30.975 32.500 -0.055 0.000 1.230 166 K HN -0.197 7.791 8.250 -0.089 0.208 0.488 167 K N -1.239 119.133 120.400 -0.047 0.000 2.137 167 K HA -0.115 nan 4.320 nan 0.000 0.202 167 K C 0.064 176.643 176.600 -0.034 0.000 1.052 167 K CA 1.621 57.888 56.287 -0.034 0.000 0.961 167 K CB 0.795 33.279 32.500 -0.027 0.000 0.741 167 K HN 0.118 8.305 8.250 -0.056 0.029 0.452 168 S N 0.576 116.250 115.700 -0.043 0.000 2.448 168 S HA 0.118 nan 4.470 nan 0.000 0.320 168 S C -1.417 173.149 174.600 -0.058 0.000 1.071 168 S CA -0.938 57.234 58.200 -0.047 0.000 1.113 168 S CB 0.751 63.923 63.200 -0.047 0.000 0.972 168 S HN -0.249 7.923 8.310 -0.051 0.107 0.465 169 D N 7.327 127.694 120.400 -0.055 0.000 2.470 169 D HA 0.010 nan 4.640 nan 0.000 0.226 169 D C -1.433 174.820 176.300 -0.077 0.000 1.196 169 D CA 0.826 54.788 54.000 -0.063 0.000 0.979 169 D CB -0.513 40.256 40.800 -0.052 0.000 1.059 169 D HN 0.309 8.651 8.370 -0.048 0.000 0.515 170 M N 2.155 121.697 119.600 -0.097 0.000 2.619 170 M HA 0.371 nan 4.480 nan 0.000 0.297 170 M C -2.386 173.812 176.300 -0.170 0.000 1.229 170 M CA -3.127 52.092 55.300 -0.135 0.000 0.860 170 M CB 2.751 35.276 32.600 -0.126 0.000 1.741 170 M HN -0.554 7.679 8.290 -0.094 0.000 0.462 171 P HA 0.219 nan 4.420 nan 0.000 0.276 171 P C -2.143 175.020 177.300 -0.228 0.000 1.252 171 P CA -0.559 62.348 63.100 -0.321 0.000 0.802 171 P CB 0.699 32.022 31.700 -0.628 0.000 1.035 172 L N -1.717 119.478 121.223 -0.047 0.000 2.333 172 L HA 0.436 nan 4.340 nan 0.000 0.269 172 L C -2.009 175.020 176.870 0.265 0.000 1.010 172 L CA -3.161 51.754 54.840 0.125 0.000 0.818 172 L CB 1.609 43.766 42.059 0.164 0.000 1.306 172 L HN 0.014 8.233 8.230 -0.019 0.000 0.430 173 P HA 0.037 nan 4.420 nan 0.000 0.268 173 P C -2.149 175.331 177.300 0.299 0.000 1.204 173 P CA -0.334 63.000 63.100 0.390 0.000 0.768 173 P CB 0.369 32.373 31.700 0.506 0.000 0.842 174 Q N 3.882 123.835 119.800 0.256 0.000 2.286 174 Q HA 0.504 nan 4.340 nan 0.000 0.257 174 Q C -1.011 175.303 176.000 0.524 0.000 0.941 174 Q CA -0.011 55.861 55.803 0.114 0.000 0.912 174 Q CB 1.392 30.004 28.738 -0.210 0.000 1.192 174 Q HN 0.766 9.105 8.270 0.313 0.119 0.410 175 F N 4.721 124.898 119.950 0.379 0.000 2.440 175 F HA 0.749 nan 4.527 nan 0.000 0.328 175 F C 0.216 176.378 175.800 0.604 0.000 1.070 175 F CA -3.299 54.998 58.000 0.495 0.000 1.011 175 F CB 2.248 41.469 39.000 0.369 0.000 1.226 175 F HN 0.184 8.683 8.300 0.331 0.000 0.491 176 T N -2.564 112.459 114.554 0.782 0.000 2.904 176 T HA 0.416 nan 4.350 nan 0.000 0.290 176 T C 0.377 175.544 174.700 0.779 0.000 1.018 176 T CA -0.738 61.742 62.100 0.634 0.000 1.075 176 T CB 0.672 69.740 68.868 0.334 0.000 0.986 176 T HN 0.080 8.715 8.240 0.659 0.000 0.523 177 S N 0.345 116.367 115.700 0.537 0.000 2.749 177 S HA 0.366 nan 4.470 nan 0.000 0.246 177 S C 0.842 175.620 174.600 0.297 0.000 1.023 177 S CA 0.289 58.732 58.200 0.406 0.000 1.012 177 S CB 0.420 63.597 63.200 -0.038 0.000 0.942 177 S HN 0.420 8.967 8.310 0.396 0.000 0.531 178 C N 1.206 120.721 119.300 0.359 0.000 2.473 178 C HA -0.161 nan 4.460 nan 0.000 0.279 178 C C 0.580 175.731 174.990 0.269 0.000 1.250 178 C CA 2.533 61.716 59.018 0.276 0.000 1.713 178 C CB -1.037 26.860 27.740 0.262 0.000 2.066 178 C HN 0.072 8.485 8.230 0.396 0.055 0.474 179 C N 1.100 120.616 119.300 0.359 0.000 2.657 179 C HA 0.241 nan 4.460 nan 0.000 0.404 179 C C -0.913 174.258 174.990 0.301 0.000 1.369 179 C CA -2.206 57.008 59.018 0.327 0.000 1.665 179 C CB -0.874 27.099 27.740 0.389 0.000 2.453 179 C HN 0.154 8.654 8.230 0.450 0.000 0.599 180 P HA -0.040 nan 4.420 nan 0.000 0.225 180 P C 1.046 178.418 177.300 0.120 0.000 1.156 180 P CA 2.368 65.536 63.100 0.113 0.000 0.787 180 P CB 0.126 31.864 31.700 0.063 0.000 0.802 181 G N -1.990 106.920 108.800 0.183 0.000 2.408 181 G HA2 -0.246 nan 3.960 nan 0.000 0.217 181 G HA3 -0.246 nan 3.960 nan 0.000 0.217 181 G C 0.648 175.747 174.900 0.332 0.000 1.150 181 G CA 1.526 46.755 45.100 0.215 0.000 0.776 181 G HN 0.056 8.415 8.290 0.198 0.049 0.542 182 W N 2.120 123.524 121.300 0.173 0.000 2.476 182 W HA -0.255 nan 4.660 nan 0.000 0.281 182 W C 1.019 177.640 176.519 0.170 0.000 1.230 182 W CA 1.796 59.217 57.345 0.127 0.000 1.287 182 W CB 0.561 30.080 29.460 0.098 0.000 1.108 182 W HN -0.353 7.958 8.180 0.462 0.147 0.567 183 Q N -0.220 119.599 119.800 0.031 0.000 2.030 183 Q HA -0.519 nan 4.340 nan 0.000 0.204 183 Q C 2.149 178.170 176.000 0.035 0.000 0.986 183 Q CA 3.962 59.815 55.803 0.084 0.000 0.843 183 Q CB -0.184 28.587 28.738 0.055 0.000 0.904 183 Q HN 0.079 8.393 8.270 0.186 0.067 0.420 184 K N -0.200 120.231 120.400 0.051 0.000 2.063 184 K HA -0.379 nan 4.320 nan 0.000 0.208 184 K C 2.467 179.126 176.600 0.099 0.000 1.048 184 K CA 3.456 59.755 56.287 0.020 0.000 0.928 184 K CB -0.193 32.321 32.500 0.022 0.000 0.713 184 K HN 0.206 8.382 8.250 0.066 0.114 0.442 185 Y N 0.557 120.938 120.300 0.135 0.000 2.097 185 Y HA -0.525 nan 4.550 nan 0.000 0.282 185 Y C 1.496 177.515 175.900 0.198 0.000 1.152 185 Y CA 3.791 62.106 58.100 0.359 0.000 1.136 185 Y CB -0.029 38.709 38.460 0.463 0.000 0.975 185 Y HN 0.076 8.488 8.280 0.408 0.113 0.498 186 A N -2.808 120.096 122.820 0.140 0.000 1.897 186 A HA -0.297 nan 4.320 nan 0.000 0.215 186 A C 2.600 180.188 177.584 0.007 0.000 1.181 186 A CA 2.973 54.976 52.037 -0.058 0.000 0.620 186 A CB -0.767 17.777 19.000 -0.759 0.000 0.821 186 A HN 0.348 8.456 8.150 -0.071 0.000 0.443 187 E N -1.883 118.303 120.200 -0.022 0.000 2.150 187 E HA -0.294 nan 4.350 nan 0.000 0.193 187 E C 2.054 178.581 176.600 -0.122 0.000 0.985 187 E CA 2.570 58.946 56.400 -0.040 0.000 0.814 187 E CB 0.147 29.819 29.700 -0.047 0.000 0.752 187 E HN 0.422 8.662 8.360 -0.018 0.109 0.466 188 T N -0.829 113.566 114.554 -0.265 0.000 2.837 188 T HA -0.070 nan 4.350 nan 0.000 0.248 188 T C 1.414 175.853 174.700 -0.435 0.000 1.033 188 T CA 2.902 64.701 62.100 -0.501 0.000 1.150 188 T CB 0.418 68.703 68.868 -0.972 0.000 0.865 188 T HN 0.061 8.147 8.240 -0.241 0.010 0.425 189 Y N -3.487 116.807 120.300 -0.010 0.000 2.524 189 Y HA 0.041 nan 4.550 nan 0.000 0.270 189 Y C -0.147 175.645 175.900 -0.180 0.000 1.094 189 Y CA 0.669 58.699 58.100 -0.118 0.000 1.276 189 Y CB 1.691 40.048 38.460 -0.172 0.000 1.130 189 Y HN 0.168 8.175 8.280 -0.273 0.110 0.536 190 Y N -2.123 118.239 120.300 0.103 0.000 2.511 190 Y HA 0.473 nan 4.550 nan 0.000 0.356 190 Y C -1.936 174.007 175.900 0.072 0.000 1.002 190 Y CA -3.024 55.147 58.100 0.119 0.000 1.127 190 Y CB 0.318 38.908 38.460 0.217 0.000 1.137 190 Y HN -0.574 7.861 8.280 0.258 0.000 0.652 191 P HA -0.061 nan 4.420 nan 0.000 0.236 191 P C 0.855 178.222 177.300 0.111 0.000 1.177 191 P CA 1.293 64.444 63.100 0.086 0.000 0.773 191 P CB -0.207 31.512 31.700 0.031 0.000 0.878 192 E N -1.428 118.859 120.200 0.145 0.000 2.265 192 E HA -0.212 nan 4.350 nan 0.000 0.196 192 E C 0.593 177.315 176.600 0.204 0.000 0.996 192 E CA 2.084 58.582 56.400 0.163 0.000 0.832 192 E CB -1.620 28.188 29.700 0.179 0.000 0.756 192 E HN 0.217 8.583 8.360 0.158 0.089 0.491 193 L N -2.657 118.703 121.223 0.229 0.000 2.567 193 L HA -0.011 nan 4.340 nan 0.000 0.225 193 L C 1.632 178.624 176.870 0.203 0.000 1.119 193 L CA 0.080 55.076 54.840 0.259 0.000 0.871 193 L CB 0.466 42.714 42.059 0.315 0.000 1.036 193 L HN -0.085 8.131 8.230 0.237 0.156 0.459 194 L N 0.032 121.360 121.223 0.175 0.000 2.079 194 L HA -0.221 nan 4.340 nan 0.000 0.210 194 L C -0.535 176.424 176.870 0.149 0.000 1.081 194 L CA 4.993 59.957 54.840 0.205 0.000 0.752 194 L CB -2.914 39.226 42.059 0.135 0.000 0.896 194 L HN -0.655 7.492 8.230 0.154 0.175 0.433 195 P HA -0.146 nan 4.420 nan 0.000 0.225 195 P C 0.044 177.297 177.300 -0.079 0.000 1.148 195 P CA 2.221 65.328 63.100 0.011 0.000 0.779 195 P CB -0.383 31.320 31.700 0.005 0.000 0.780 196 H N -5.636 113.335 119.070 -0.165 0.000 2.652 196 H HA 0.155 nan 4.556 nan 0.000 0.274 196 H C -1.408 173.754 175.328 -0.277 0.000 1.021 196 H CA 0.191 55.975 56.048 -0.439 0.000 1.187 196 H CB 1.802 30.902 29.762 -1.103 0.000 1.505 196 H HN -0.364 7.821 8.280 0.145 0.182 0.530 197 F N 2.586 122.489 119.950 -0.079 0.000 2.395 197 F HA 0.272 nan 4.527 nan 0.000 0.347 197 F C -1.522 174.271 175.800 -0.012 0.000 1.157 197 F CA -4.392 53.621 58.000 0.022 0.000 1.272 197 F CB -1.123 37.856 39.000 -0.034 0.000 1.607 197 F HN -0.199 8.023 8.300 0.201 0.199 0.571 198 S N 6.264 122.049 115.700 0.142 0.000 3.689 198 S HA -0.262 nan 4.470 nan 0.000 0.439 198 S C 0.443 174.994 174.600 -0.083 0.000 1.025 198 S CA 1.147 59.356 58.200 0.016 0.000 1.576 198 S CB -0.382 62.855 63.200 0.062 0.000 0.965 198 S HN -0.358 8.053 8.310 0.227 0.035 0.578 199 T N 4.599 119.080 114.554 -0.122 0.000 4.029 199 T HA 0.075 nan 4.350 nan 0.000 0.226 199 T C -0.240 174.386 174.700 -0.124 0.000 0.838 199 T CA -0.764 61.229 62.100 -0.178 0.000 0.907 199 T CB -2.157 66.629 68.868 -0.135 0.000 1.296 199 T HN 0.131 8.313 8.240 -0.096 0.000 0.711 200 C N 1.667 120.907 119.300 -0.100 0.000 2.548 200 C HA 0.428 nan 4.460 nan 0.000 0.412 200 C C -1.377 173.555 174.990 -0.097 0.000 1.588 200 C CA -1.967 57.016 59.018 -0.060 0.000 1.861 200 C CB 1.859 29.601 27.740 0.003 0.000 1.983 200 C HN 0.220 8.272 8.230 -0.120 0.106 0.497 201 K N -1.803 118.574 120.400 -0.039 0.000 2.454 201 K HA 0.115 nan 4.320 nan 0.000 0.279 201 K C -1.099 175.531 176.600 0.051 0.000 1.020 201 K CA -1.286 54.977 56.287 -0.041 0.000 0.850 201 K CB 1.597 34.046 32.500 -0.085 0.000 1.529 201 K HN 0.045 8.299 8.250 0.006 0.000 0.390 202 S N 0.207 115.952 115.700 0.076 0.000 3.332 202 S HA -0.120 nan 4.470 nan 0.000 0.395 202 S C 0.178 174.831 174.600 0.087 0.000 1.180 202 S CA 0.813 59.079 58.200 0.109 0.000 0.985 202 S CB -0.857 62.394 63.200 0.085 0.000 0.694 202 S HN 0.334 8.675 8.310 0.053 0.000 0.502 203 P HA -0.034 nan 4.420 nan 0.000 0.226 203 P C 1.186 178.505 177.300 0.031 0.000 1.153 203 P CA 1.676 64.800 63.100 0.039 0.000 0.777 203 P CB 0.045 31.726 31.700 -0.031 0.000 0.794 204 I N -1.389 119.210 120.570 0.048 0.000 2.454 204 I HA -0.233 nan 4.170 nan 0.000 0.254 204 I C 1.381 177.515 176.117 0.029 0.000 1.156 204 I CA 1.679 63.001 61.300 0.036 0.000 1.433 204 I CB -0.360 37.655 38.000 0.026 0.000 1.082 204 I HN -0.085 8.134 8.210 0.069 0.032 0.432 205 G N -1.147 107.670 108.800 0.028 0.000 2.402 205 G HA2 -0.309 nan 3.960 nan 0.000 0.216 205 G HA3 -0.309 nan 3.960 nan 0.000 0.216 205 G C 0.910 175.827 174.900 0.029 0.000 1.162 205 G CA 2.219 47.332 45.100 0.022 0.000 0.777 205 G HN 0.446 8.605 8.290 0.034 0.152 0.539 206 M N 1.801 121.418 119.600 0.028 0.000 2.175 206 M HA -0.460 nan 4.480 nan 0.000 0.264 206 M C 1.834 178.172 176.300 0.063 0.000 1.063 206 M CA 4.105 59.423 55.300 0.030 0.000 1.119 206 M CB -0.101 32.504 32.600 0.009 0.000 1.377 206 M HN -0.678 7.548 8.290 0.026 0.080 0.415 207 N N -0.147 118.596 118.700 0.073 0.000 2.120 207 N HA -0.243 nan 4.740 nan 0.000 0.188 207 N C 2.438 178.022 175.510 0.124 0.000 1.024 207 N CA 3.607 56.724 53.050 0.112 0.000 0.852 207 N CB -0.243 38.304 38.487 0.100 0.000 1.003 207 N HN 0.186 8.420 8.380 0.052 0.177 0.424 208 G N -1.301 107.551 108.800 0.086 0.000 2.421 208 G HA2 -0.279 nan 3.960 nan 0.000 0.216 208 G HA3 -0.279 nan 3.960 nan 0.000 0.216 208 G C 0.684 175.641 174.900 0.095 0.000 1.171 208 G CA 1.894 47.043 45.100 0.082 0.000 0.775 208 G HN 0.310 8.530 8.290 0.060 0.107 0.543 209 A N 1.974 124.839 122.820 0.075 0.000 1.930 209 A HA -0.128 nan 4.320 nan 0.000 0.217 209 A C 2.168 179.805 177.584 0.088 0.000 1.175 209 A CA 2.909 54.987 52.037 0.069 0.000 0.627 209 A CB -0.564 18.463 19.000 0.044 0.000 0.815 209 A HN 0.291 8.309 8.150 0.060 0.168 0.443 210 L N -2.679 118.605 121.223 0.102 0.000 2.270 210 L HA -0.228 nan 4.340 nan 0.000 0.210 210 L C 1.920 178.858 176.870 0.113 0.000 1.104 210 L CA 2.293 57.206 54.840 0.123 0.000 0.804 210 L CB -0.338 41.829 42.059 0.181 0.000 0.937 210 L HN 0.539 8.720 8.230 0.099 0.108 0.450 211 A N 0.996 123.896 122.820 0.133 0.000 1.877 211 A HA -0.334 nan 4.320 nan 0.000 0.216 211 A C 1.585 179.320 177.584 0.252 0.000 1.186 211 A CA 3.617 55.796 52.037 0.237 0.000 0.620 211 A CB -0.689 18.579 19.000 0.447 0.000 0.822 211 A HN 0.068 8.222 8.150 0.146 0.084 0.443 212 K N -4.624 115.889 120.400 0.188 0.000 2.505 212 K HA -0.091 nan 4.320 nan 0.000 0.192 212 K C -0.168 176.512 176.600 0.134 0.000 1.025 212 K CA 1.587 57.971 56.287 0.161 0.000 1.086 212 K CB -0.241 32.331 32.500 0.120 0.000 0.840 212 K HN 0.330 8.678 8.250 0.164 0.000 0.514 213 T N -3.026 111.609 114.554 0.135 0.000 3.478 213 T HA 0.160 nan 4.350 nan 0.000 0.223 213 T C 0.712 175.495 174.700 0.140 0.000 0.958 213 T CA 0.734 62.910 62.100 0.126 0.000 1.324 213 T CB 0.314 69.252 68.868 0.117 0.000 1.262 213 T HN -0.577 7.545 8.240 0.146 0.206 0.379 214 Y N 4.243 124.542 120.300 -0.002 0.000 2.242 214 Y HA -0.241 nan 4.550 nan 0.000 0.291 214 Y C 1.556 177.392 175.900 -0.106 0.000 1.137 214 Y CA 2.904 60.980 58.100 -0.041 0.000 1.181 214 Y CB 0.213 38.655 38.460 -0.029 0.000 0.989 214 Y HN -0.440 7.992 8.280 0.253 0.000 0.527 215 G N -1.457 107.307 108.800 -0.060 0.000 2.433 215 G HA2 -0.515 nan 3.960 nan 0.000 0.216 215 G HA3 -0.515 nan 3.960 nan 0.000 0.216 215 G C 0.573 175.503 174.900 0.050 0.000 1.186 215 G CA 1.882 46.799 45.100 -0.304 0.000 0.779 215 G HN 0.507 8.721 8.290 0.054 0.109 0.543 216 A N 1.699 124.648 122.820 0.214 0.000 1.883 216 A HA -0.317 nan 4.320 nan 0.000 0.217 216 A C 1.913 179.546 177.584 0.082 0.000 1.186 216 A CA 3.057 55.259 52.037 0.275 0.000 0.624 216 A CB -0.863 18.281 19.000 0.240 0.000 0.822 216 A HN 0.450 8.628 8.150 0.212 0.099 0.444 217 E N -1.077 119.116 120.200 -0.012 0.000 2.038 217 E HA -0.337 nan 4.350 nan 0.000 0.195 217 E C 3.004 179.498 176.600 -0.176 0.000 1.000 217 E CA 3.182 59.528 56.400 -0.090 0.000 0.803 217 E CB 0.045 29.674 29.700 -0.118 0.000 0.750 217 E HN 0.148 8.408 8.360 0.013 0.108 0.448 218 R N -2.056 118.271 120.500 -0.289 0.000 2.119 218 R HA -0.133 nan 4.340 nan 0.000 0.222 218 R C 1.841 178.008 176.300 -0.221 0.000 1.088 218 R CA 1.617 57.528 56.100 -0.316 0.000 0.984 218 R CB 0.302 30.312 30.300 -0.483 0.000 0.884 218 R HN 0.132 8.086 8.270 -0.348 0.107 0.447 219 M N -2.560 116.919 119.600 -0.201 0.000 2.419 219 M HA 0.107 nan 4.480 nan 0.000 0.252 219 M C -1.294 174.666 176.300 -0.568 0.000 1.143 219 M CA -1.500 53.623 55.300 -0.296 0.000 0.985 219 M CB -0.396 32.130 32.600 -0.123 0.000 1.489 219 M HN -0.250 7.953 8.290 -0.145 0.000 0.484 220 K N -3.891 116.325 120.400 -0.307 0.000 3.150 220 K HA -0.434 nan 4.320 nan 0.000 0.267 220 K C -0.900 175.617 176.600 -0.139 0.000 1.028 220 K CA 1.092 57.264 56.287 -0.190 0.000 0.753 220 K CB -2.072 30.334 32.500 -0.156 0.000 1.288 220 K HN -0.490 7.542 8.250 -0.208 0.094 0.473 221 Y N -2.760 117.584 120.300 0.074 0.000 2.528 221 Y HA 0.111 nan 4.550 nan 0.000 0.335 221 Y C -0.652 175.286 175.900 0.063 0.000 1.093 221 Y CA -2.659 55.486 58.100 0.075 0.000 1.134 221 Y CB 2.238 40.767 38.460 0.115 0.000 1.253 221 Y HN 0.219 8.402 8.280 0.042 0.122 0.478 222 D N 0.642 121.186 120.400 0.240 0.000 2.210 222 D HA 0.399 nan 4.640 nan 0.000 0.249 222 D C -0.340 176.048 176.300 0.146 0.000 1.062 222 D CA -3.342 50.746 54.000 0.147 0.000 0.891 222 D CB 1.105 41.966 40.800 0.101 0.000 1.186 222 D HN -0.268 8.257 8.370 0.259 0.000 0.432 223 P HA -0.217 nan 4.420 nan 0.000 0.218 223 P C 0.481 177.841 177.300 0.099 0.000 1.148 223 P CA 2.054 65.228 63.100 0.124 0.000 0.822 223 P CB 0.271 32.033 31.700 0.104 0.000 0.784 224 K N -5.298 115.151 120.400 0.082 0.000 2.459 224 K HA -0.064 nan 4.320 nan 0.000 0.193 224 K C 0.871 177.508 176.600 0.063 0.000 1.030 224 K CA 1.099 57.431 56.287 0.073 0.000 1.026 224 K CB -0.375 32.163 32.500 0.063 0.000 0.809 224 K HN -0.653 7.785 8.250 0.080 -0.139 0.504 225 Q N -2.920 116.905 119.800 0.042 0.000 2.204 225 Q HA 0.160 nan 4.340 nan 0.000 0.209 225 Q C -1.086 174.866 176.000 -0.080 0.000 0.861 225 Q CA -1.638 54.157 55.803 -0.013 0.000 0.971 225 Q CB 0.544 29.268 28.738 -0.023 0.000 1.095 225 Q HN -0.258 7.855 8.270 0.060 0.193 0.486 226 V N 1.864 121.770 119.914 -0.013 0.000 2.304 226 V HA 0.158 nan 4.120 nan 0.000 0.269 226 V C -1.322 174.797 176.094 0.043 0.000 1.036 226 V CA -0.569 61.706 62.300 -0.041 0.000 0.840 226 V CB -1.122 30.735 31.823 0.056 0.000 1.036 226 V HN -0.662 7.462 8.190 0.046 0.095 0.466 227 Y N 9.927 130.159 120.300 -0.113 0.000 2.556 227 Y HA 0.112 nan 4.550 nan 0.000 0.352 227 Y C -1.055 174.781 175.900 -0.106 0.000 1.006 227 Y CA -1.536 56.523 58.100 -0.069 0.000 1.277 227 Y CB 1.063 39.496 38.460 -0.045 0.000 1.136 227 Y HN 1.129 9.319 8.280 0.029 0.108 0.523 228 T N 6.021 120.382 114.554 -0.321 0.000 2.978 228 T HA 0.062 nan 4.350 nan 0.000 0.278 228 T C -0.803 173.630 174.700 -0.445 0.000 0.945 228 T CA -1.127 60.805 62.100 -0.280 0.000 1.070 228 T CB -1.630 67.141 68.868 -0.161 0.000 0.948 228 T HN 0.212 8.287 8.240 -0.276 0.000 0.617 229 V N 7.641 127.296 119.914 -0.431 0.000 2.276 229 V HA 0.154 nan 4.120 nan 0.000 0.249 229 V C -0.415 175.452 176.094 -0.379 0.000 1.160 229 V CA -1.277 60.733 62.300 -0.483 0.000 1.042 229 V CB -1.759 29.748 31.823 -0.525 0.000 1.224 229 V HN 0.981 8.958 8.190 -0.356 0.000 0.496 230 S N 6.638 122.136 115.700 -0.337 0.000 2.525 230 S HA 0.082 nan 4.470 nan 0.000 0.285 230 S C -0.955 173.518 174.600 -0.211 0.000 1.283 230 S CA 0.812 58.877 58.200 -0.225 0.000 1.072 230 S CB 0.492 63.569 63.200 -0.204 0.000 0.867 230 S HN -0.121 7.940 8.310 -0.415 0.000 0.492 231 I N 9.244 129.733 120.570 -0.135 0.000 2.503 231 I HA 0.314 nan 4.170 nan 0.000 0.277 231 I C -1.735 174.366 176.117 -0.027 0.000 1.078 231 I CA -0.543 60.712 61.300 -0.076 0.000 1.184 231 I CB 0.285 38.259 38.000 -0.043 0.000 1.353 231 I HN 0.797 8.832 8.210 -0.104 0.112 0.490 232 M N 5.282 124.871 119.600 -0.019 0.000 2.433 232 M HA 0.387 nan 4.480 nan 0.000 0.290 232 M C -2.687 173.631 176.300 0.029 0.000 1.173 232 M CA -3.278 52.033 55.300 0.019 0.000 0.905 232 M CB 3.053 35.666 32.600 0.021 0.000 1.692 232 M HN -0.444 7.824 8.290 -0.037 0.000 0.462 233 P HA 0.165 nan 4.420 nan 0.000 0.252 233 P C -1.471 175.869 177.300 0.067 0.000 1.218 233 P CA 0.155 63.291 63.100 0.060 0.000 0.807 233 P CB 0.785 32.528 31.700 0.072 0.000 1.072 234 C N -3.866 115.479 119.300 0.074 0.000 2.459 234 C HA 0.414 nan 4.460 nan 0.000 0.374 234 C C 2.149 177.197 174.990 0.095 0.000 1.241 234 C CA -0.371 58.701 59.018 0.090 0.000 2.352 234 C CB 0.397 28.197 27.740 0.101 0.000 2.490 234 C HN -0.476 7.734 8.230 0.069 0.061 0.583 235 I N 5.013 125.654 120.570 0.119 0.000 2.617 235 I HA -0.274 nan 4.170 nan 0.000 0.256 235 I C 1.124 177.366 176.117 0.208 0.000 1.167 235 I CA 2.880 64.273 61.300 0.155 0.000 1.469 235 I CB -0.133 37.962 38.000 0.159 0.000 1.098 235 I HN 0.274 8.555 8.210 0.118 0.000 0.436 236 A N -0.498 122.436 122.820 0.190 0.000 2.121 236 A HA -0.239 nan 4.320 nan 0.000 0.218 236 A C 1.176 178.863 177.584 0.173 0.000 1.154 236 A CA 3.051 55.211 52.037 0.205 0.000 0.679 236 A CB -0.953 18.119 19.000 0.119 0.000 0.795 236 A HN 0.362 8.597 8.150 0.156 0.008 0.458 237 K N -2.105 118.368 120.400 0.122 0.000 2.148 237 K HA -0.241 nan 4.320 nan 0.000 0.204 237 K C 2.296 178.934 176.600 0.063 0.000 1.050 237 K CA 2.443 58.772 56.287 0.069 0.000 0.942 237 K CB -0.453 32.061 32.500 0.024 0.000 0.724 237 K HN -0.510 7.635 8.250 0.114 0.174 0.446 238 K N -1.416 119.045 120.400 0.101 0.000 2.228 238 K HA -0.213 nan 4.320 nan 0.000 0.202 238 K C 2.571 179.345 176.600 0.290 0.000 1.051 238 K CA 2.660 58.997 56.287 0.083 0.000 0.960 238 K CB -0.073 32.530 32.500 0.171 0.000 0.743 238 K HN -0.370 7.837 8.250 0.135 0.124 0.458 239 Y N -0.208 120.216 120.300 0.207 0.000 2.220 239 Y HA -0.250 nan 4.550 nan 0.000 0.291 239 Y C 1.873 177.859 175.900 0.143 0.000 1.129 239 Y CA 0.982 59.228 58.100 0.243 0.000 1.161 239 Y CB 0.047 38.617 38.460 0.184 0.000 0.997 239 Y HN -0.784 7.599 8.280 0.408 0.142 0.522 240 E N -0.714 119.638 120.200 0.254 0.000 2.152 240 E HA -0.186 nan 4.350 nan 0.000 0.192 240 E C 2.877 179.539 176.600 0.103 0.000 0.983 240 E CA 1.934 58.402 56.400 0.113 0.000 0.818 240 E CB 0.237 29.968 29.700 0.050 0.000 0.758 240 E HN 0.192 8.517 8.360 0.237 0.177 0.467 241 G N -0.718 108.139 108.800 0.094 0.000 2.442 241 G HA2 -0.241 nan 3.960 nan 0.000 0.219 241 G HA3 -0.241 nan 3.960 nan 0.000 0.219 241 G C 0.263 175.203 174.900 0.066 0.000 1.141 241 G CA 2.166 47.287 45.100 0.036 0.000 0.763 241 G HN 0.334 8.583 8.290 0.104 0.103 0.554 242 L N -3.704 117.595 121.223 0.127 0.000 2.959 242 L HA 0.247 nan 4.340 nan 0.000 0.259 242 L C -0.982 175.971 176.870 0.138 0.000 1.185 242 L CA -1.543 53.379 54.840 0.136 0.000 0.998 242 L CB 0.183 42.351 42.059 0.182 0.000 1.337 242 L HN -0.799 7.512 8.230 0.172 0.023 0.555 243 R N 1.551 122.134 120.500 0.138 0.000 2.368 243 R HA 0.282 nan 4.340 nan 0.000 0.302 243 R C -1.633 174.708 176.300 0.068 0.000 1.002 243 R CA -2.956 53.217 56.100 0.123 0.000 0.929 243 R CB 2.070 32.454 30.300 0.140 0.000 1.073 243 R HN -0.279 7.864 8.270 0.123 0.201 0.464 244 P HA 0.150 nan 4.420 nan 0.000 0.269 244 P C -1.522 175.783 177.300 0.009 0.000 1.601 244 P CA 0.506 63.625 63.100 0.031 0.000 0.831 244 P CB -1.668 30.051 31.700 0.031 0.000 1.688 245 E N -2.073 118.128 120.200 0.001 0.000 2.399 245 E HA 0.026 nan 4.350 nan 0.000 0.205 245 E C 0.661 177.252 176.600 -0.015 0.000 0.906 245 E CA 0.129 56.514 56.400 -0.024 0.000 0.998 245 E CB 1.129 30.800 29.700 -0.049 0.000 1.002 245 E HN 0.373 8.601 8.360 0.016 0.142 0.501 246 L N 2.219 123.445 121.223 0.005 0.000 2.865 246 L HA 0.269 nan 4.340 nan 0.000 0.233 246 L C -1.176 175.706 176.870 0.019 0.000 1.320 246 L CA -0.765 54.081 54.840 0.011 0.000 1.225 246 L CB -1.889 40.180 42.059 0.017 0.000 1.542 246 L HN 0.191 8.431 8.230 0.018 0.000 0.432 247 K N -1.204 119.204 120.400 0.013 0.000 2.374 247 K HA 0.043 nan 4.320 nan 0.000 0.196 247 K C 1.187 177.799 176.600 0.020 0.000 1.023 247 K CA 1.295 57.593 56.287 0.019 0.000 1.103 247 K CB 0.013 32.520 32.500 0.012 0.000 0.848 247 K HN -0.160 8.012 8.250 0.003 0.079 0.528 248 S N 1.915 117.625 115.700 0.017 0.000 2.481 248 S HA -0.094 nan 4.470 nan 0.000 0.231 248 S C 0.921 175.535 174.600 0.023 0.000 0.996 248 S CA 2.732 60.940 58.200 0.014 0.000 0.942 248 S CB -0.415 62.791 63.200 0.010 0.000 0.768 248 S HN 0.022 8.333 8.310 0.013 0.007 0.520 249 S N -0.842 114.878 115.700 0.033 0.000 2.557 249 S HA 0.091 nan 4.470 nan 0.000 0.223 249 S C 0.207 174.831 174.600 0.039 0.000 0.969 249 S CA 0.283 58.508 58.200 0.041 0.000 0.927 249 S CB 0.569 63.802 63.200 0.056 0.000 0.806 249 S HN -0.731 7.756 8.310 0.035 -0.155 0.489 250 G N 1.787 110.607 108.800 0.032 0.000 2.137 250 G HA2 -0.342 nan 3.960 nan 0.000 0.237 250 G HA3 -0.342 nan 3.960 nan 0.000 0.237 250 G C -1.620 173.302 174.900 0.037 0.000 1.002 250 G CA 0.442 45.561 45.100 0.031 0.000 0.702 250 G HN 0.333 8.460 8.290 0.028 0.179 0.515 251 M N -7.080 112.545 119.600 0.041 0.000 2.790 251 M HA 0.197 nan 4.480 nan 0.000 0.272 251 M C -2.660 173.669 176.300 0.048 0.000 1.168 251 M CA -0.304 55.024 55.300 0.048 0.000 0.829 251 M CB 2.537 35.169 32.600 0.055 0.000 1.675 251 M HN -0.868 7.429 8.290 0.039 0.017 0.505 252 R N -1.094 119.438 120.500 0.054 0.000 2.265 252 R HA 0.243 nan 4.340 nan 0.000 0.319 252 R C 0.536 176.862 176.300 0.044 0.000 1.006 252 R CA -1.297 54.834 56.100 0.052 0.000 0.880 252 R CB 0.643 30.983 30.300 0.067 0.000 1.077 252 R HN 0.355 8.661 8.270 0.061 0.000 0.454 253 D N 4.828 125.246 120.400 0.030 0.000 2.271 253 D HA 0.065 nan 4.640 nan 0.000 0.206 253 D C -0.216 176.077 176.300 -0.011 0.000 0.967 253 D CA 2.735 56.750 54.000 0.024 0.000 0.867 253 D CB 1.021 41.837 40.800 0.028 0.000 0.960 253 D HN 0.541 8.929 8.370 0.031 0.000 0.509 254 I N -0.631 119.917 120.570 -0.037 0.000 2.371 254 I HA 0.112 nan 4.170 nan 0.000 0.282 254 I C -0.826 175.190 176.117 -0.169 0.000 1.031 254 I CA -1.825 59.405 61.300 -0.117 0.000 1.180 254 I CB -0.596 37.341 38.000 -0.104 0.000 1.336 254 I HN -0.643 7.527 8.210 -0.010 0.034 0.467 255 D N 8.043 128.279 120.400 -0.274 0.000 2.367 255 D HA 0.186 nan 4.640 nan 0.000 0.207 255 D C -1.219 174.813 176.300 -0.447 0.000 1.034 255 D CA 0.949 54.806 54.000 -0.237 0.000 0.861 255 D CB 1.467 42.130 40.800 -0.229 0.000 0.943 255 D HN 0.728 8.919 8.370 -0.298 0.000 0.515 256 A N -2.425 119.909 122.820 -0.811 0.000 2.572 256 A HA 0.397 nan 4.320 nan 0.000 0.295 256 A C -2.633 174.287 177.584 -1.107 0.000 1.072 256 A CA -0.554 50.721 52.037 -1.269 0.000 0.691 256 A CB 3.015 21.432 19.000 -0.971 0.000 1.291 256 A HN -0.518 7.185 8.150 -0.671 0.045 0.404 257 T N 1.279 115.043 114.554 -1.318 0.000 2.916 257 T HA 0.664 nan 4.350 nan 0.000 0.298 257 T C -1.158 173.255 174.700 -0.478 0.000 1.031 257 T CA -0.328 61.386 62.100 -0.643 0.000 0.993 257 T CB 2.347 70.971 68.868 -0.407 0.000 1.045 257 T HN 0.182 7.169 8.240 -2.090 0.000 0.454 258 L N 4.240 125.320 121.223 -0.238 0.000 2.325 258 L HA 0.443 nan 4.340 nan 0.000 0.278 258 L C -1.254 175.604 176.870 -0.021 0.000 1.023 258 L CA -1.105 53.706 54.840 -0.049 0.000 0.811 258 L CB 2.529 44.594 42.059 0.011 0.000 1.249 258 L HN 0.977 8.962 8.230 -0.233 0.105 0.431 259 T N -4.615 109.961 114.554 0.037 0.000 2.881 259 T HA 0.271 nan 4.350 nan 0.000 0.278 259 T C 1.662 176.397 174.700 0.059 0.000 0.982 259 T CA -1.038 61.089 62.100 0.045 0.000 0.989 259 T CB 1.827 70.732 68.868 0.062 0.000 1.058 259 T HN 0.008 8.290 8.240 0.070 0.000 0.529 260 T N 2.658 117.246 114.554 0.056 0.000 2.699 260 T HA -0.420 nan 4.350 nan 0.000 0.268 260 T C 2.101 176.834 174.700 0.055 0.000 1.036 260 T CA 4.642 66.777 62.100 0.060 0.000 1.147 260 T CB -0.660 68.238 68.868 0.050 0.000 0.862 260 T HN 0.699 8.970 8.240 0.052 0.000 0.446 261 R N 0.476 121.000 120.500 0.040 0.000 2.091 261 R HA -0.389 nan 4.340 nan 0.000 0.238 261 R C 2.274 178.623 176.300 0.081 0.000 1.136 261 R CA 3.959 60.076 56.100 0.029 0.000 0.959 261 R CB -0.300 30.009 30.300 0.015 0.000 0.856 261 R HN 0.335 8.628 8.270 0.038 0.000 0.437 262 E N -0.460 119.798 120.200 0.098 0.000 2.112 262 E HA -0.227 nan 4.350 nan 0.000 0.190 262 E C 2.567 179.312 176.600 0.242 0.000 0.979 262 E CA 2.577 59.068 56.400 0.151 0.000 0.814 262 E CB -0.206 29.570 29.700 0.128 0.000 0.762 262 E HN -0.471 7.816 8.360 0.082 0.123 0.460 263 L N 0.032 121.372 121.223 0.194 0.000 2.056 263 L HA -0.289 nan 4.340 nan 0.000 0.207 263 L C 1.335 178.351 176.870 0.243 0.000 1.078 263 L CA 3.038 58.014 54.840 0.227 0.000 0.749 263 L CB -0.404 41.766 42.059 0.186 0.000 0.901 263 L HN -0.031 8.285 8.230 0.144 0.000 0.433 264 A N -0.752 122.186 122.820 0.196 0.000 1.908 264 A HA -0.376 nan 4.320 nan 0.000 0.218 264 A C 1.670 179.371 177.584 0.195 0.000 1.181 264 A CA 3.176 55.321 52.037 0.180 0.000 0.627 264 A CB -1.202 17.738 19.000 -0.100 0.000 0.818 264 A HN 0.195 8.431 8.150 0.144 0.000 0.445 265 Y N -0.388 119.939 120.300 0.045 0.000 2.114 265 Y HA -0.507 nan 4.550 nan 0.000 0.282 265 Y C 1.887 177.840 175.900 0.087 0.000 1.165 265 Y CA 4.010 62.139 58.100 0.048 0.000 1.148 265 Y CB -0.084 38.404 38.460 0.047 0.000 0.972 265 Y HN 0.130 8.468 8.280 0.279 0.109 0.504 266 M N -1.467 118.233 119.600 0.165 0.000 2.132 266 M HA -0.490 nan 4.480 nan 0.000 0.263 266 M C 2.307 178.629 176.300 0.037 0.000 1.065 266 M CA 4.321 59.660 55.300 0.065 0.000 1.122 266 M CB 0.167 32.882 32.600 0.191 0.000 1.365 266 M HN -0.427 7.969 8.290 0.315 0.083 0.411 267 I N 0.109 120.758 120.570 0.132 0.000 2.226 267 I HA -0.614 nan 4.170 nan 0.000 0.245 267 I C 1.644 177.835 176.117 0.122 0.000 1.100 267 I CA 4.414 65.796 61.300 0.136 0.000 1.374 267 I CB -0.635 37.492 38.000 0.212 0.000 1.057 267 I HN 0.277 8.608 8.210 0.201 0.000 0.413 268 K N -0.088 120.408 120.400 0.160 0.000 2.026 268 K HA -0.305 nan 4.320 nan 0.000 0.208 268 K C 3.248 179.832 176.600 -0.027 0.000 1.048 268 K CA 3.526 59.877 56.287 0.106 0.000 0.929 268 K CB -0.212 32.320 32.500 0.052 0.000 0.713 268 K HN 0.307 8.566 8.250 0.194 0.108 0.439 269 K N -1.929 118.385 120.400 -0.144 0.000 2.366 269 K HA -0.114 nan 4.320 nan 0.000 0.198 269 K C 1.280 177.816 176.600 -0.107 0.000 1.044 269 K CA 1.655 57.828 56.287 -0.190 0.000 0.973 269 K CB -0.502 31.769 32.500 -0.381 0.000 0.767 269 K HN 0.115 8.137 8.250 -0.202 0.107 0.475 270 A N -3.745 119.032 122.820 -0.072 0.000 2.275 270 A HA 0.203 nan 4.320 nan 0.000 0.212 270 A C 0.284 177.848 177.584 -0.032 0.000 1.201 270 A CA -0.277 51.727 52.037 -0.054 0.000 0.843 270 A CB 0.093 19.057 19.000 -0.059 0.000 0.873 270 A HN -0.461 7.529 8.150 -0.060 0.124 0.492 271 G N -0.514 108.277 108.800 -0.014 0.000 2.182 271 G HA2 -0.293 nan 3.960 nan 0.000 0.248 271 G HA3 -0.293 nan 3.960 nan 0.000 0.248 271 G C -0.308 174.596 174.900 0.007 0.000 1.042 271 G CA 0.152 45.254 45.100 0.002 0.000 0.775 271 G HN -0.437 7.639 8.290 -0.016 0.205 0.501 272 I N 0.525 121.102 120.570 0.011 0.000 2.322 272 I HA -0.173 nan 4.170 nan 0.000 0.292 272 I C -0.359 175.756 176.117 -0.003 0.000 1.060 272 I CA 0.132 61.431 61.300 -0.002 0.000 1.309 272 I CB 0.029 38.029 38.000 -0.000 0.000 1.415 272 I HN 0.005 8.229 8.210 0.023 0.000 0.492 273 D N 10.088 130.488 120.400 -0.001 0.000 2.671 273 D HA -0.043 nan 4.640 nan 0.000 0.228 273 D C 0.927 177.226 176.300 -0.003 0.000 1.102 273 D CA -1.738 52.270 54.000 0.012 0.000 1.044 273 D CB -1.495 39.313 40.800 0.014 0.000 1.113 273 D HN 0.306 8.673 8.370 -0.005 0.000 0.480 274 F N 4.666 124.439 119.950 -0.295 0.000 2.063 274 F HA -0.542 nan 4.527 nan 0.000 0.297 274 F C 0.261 175.921 175.800 -0.234 0.000 1.099 274 F CA 3.855 61.611 58.000 -0.406 0.000 1.220 274 F CB 0.284 38.688 39.000 -0.994 0.000 0.972 274 F HN 0.188 8.356 8.300 -0.054 0.099 0.487 275 A N -4.559 118.309 122.820 0.080 0.000 2.235 275 A HA -0.117 nan 4.320 nan 0.000 0.208 275 A C 0.528 178.097 177.584 -0.024 0.000 1.172 275 A CA 1.806 53.880 52.037 0.061 0.000 0.786 275 A CB -0.825 18.281 19.000 0.178 0.000 0.804 275 A HN 0.287 8.530 8.150 0.156 0.000 0.479 276 K N -4.032 116.341 120.400 -0.045 0.000 2.387 276 K HA 0.159 nan 4.320 nan 0.000 0.203 276 K C -0.776 175.780 176.600 -0.073 0.000 1.030 276 K CA -1.046 55.217 56.287 -0.040 0.000 1.099 276 K CB 0.609 33.101 32.500 -0.014 0.000 0.863 276 K HN -0.393 7.751 8.250 -0.048 0.077 0.529 277 L N 1.327 122.471 121.223 -0.131 0.000 2.313 277 L HA 0.388 nan 4.340 nan 0.000 0.273 277 L C -1.763 175.006 176.870 -0.168 0.000 1.028 277 L CA -2.575 52.182 54.840 -0.139 0.000 0.871 277 L CB -0.101 41.864 42.059 -0.157 0.000 1.242 277 L HN -0.570 7.395 8.230 -0.182 0.156 0.434 278 P HA -0.040 nan 4.420 nan 0.000 0.224 278 P C -1.604 175.635 177.300 -0.102 0.000 1.157 278 P CA 0.874 63.913 63.100 -0.100 0.000 0.799 278 P CB 0.599 32.264 31.700 -0.059 0.000 0.809 279 D N -5.297 115.047 120.400 -0.093 0.000 2.622 279 D HA 0.018 nan 4.640 nan 0.000 0.255 279 D C -2.018 174.239 176.300 -0.072 0.000 1.246 279 D CA -1.252 52.703 54.000 -0.074 0.000 0.795 279 D CB 2.221 42.995 40.800 -0.043 0.000 1.369 279 D HN -0.719 7.558 8.370 -0.094 0.036 0.425 280 G N -1.492 107.275 108.800 -0.055 0.000 2.663 280 G HA2 0.198 nan 3.960 nan 0.000 0.299 280 G HA3 0.198 nan 3.960 nan 0.000 0.299 280 G C -1.862 173.029 174.900 -0.014 0.000 1.372 280 G CA -0.635 44.443 45.100 -0.036 0.000 0.781 280 G HN -0.186 8.077 8.290 -0.044 0.000 0.491 281 K N 0.986 121.389 120.400 0.005 0.000 2.202 281 K HA -0.002 nan 4.320 nan 0.000 0.264 281 K C -0.249 176.368 176.600 0.029 0.000 1.010 281 K CA 0.433 56.731 56.287 0.019 0.000 0.940 281 K CB 1.261 33.779 32.500 0.030 0.000 0.983 281 K HN 0.517 9.181 8.250 0.006 -0.411 0.475 282 R N -0.366 120.155 120.500 0.036 0.000 2.787 282 R HA 0.348 nan 4.340 nan 0.000 0.271 282 R C -1.035 175.302 176.300 0.061 0.000 0.993 282 R CA -1.571 54.565 56.100 0.059 0.000 0.993 282 R CB 2.408 32.745 30.300 0.061 0.000 1.155 282 R HN 0.350 8.639 8.270 0.031 0.000 0.486 283 D N 1.626 122.090 120.400 0.107 0.000 2.500 283 D HA 0.201 nan 4.640 nan 0.000 0.219 283 D C 0.017 176.383 176.300 0.111 0.000 1.137 283 D CA -0.950 53.101 54.000 0.084 0.000 0.946 283 D CB 0.163 40.942 40.800 -0.035 0.000 1.022 283 D HN 0.483 8.857 8.370 0.185 0.107 0.518 284 S N 6.741 122.457 115.700 0.027 0.000 2.981 284 S HA -0.138 nan 4.470 nan 0.000 0.235 284 S C -0.031 174.526 174.600 -0.071 0.000 0.983 284 S CA 1.326 59.521 58.200 -0.008 0.000 1.051 284 S CB -0.801 62.404 63.200 0.008 0.000 0.814 284 S HN 0.121 8.446 8.310 0.024 0.000 0.518 285 L N 1.658 122.785 121.223 -0.160 0.000 2.095 285 L HA -0.119 nan 4.340 nan 0.000 0.204 285 L C -0.288 176.221 176.870 -0.602 0.000 1.080 285 L CA 2.373 57.009 54.840 -0.340 0.000 0.759 285 L CB 1.122 42.906 42.059 -0.458 0.000 0.914 285 L HN 0.182 8.188 8.230 -0.112 0.157 0.439 286 M N -3.099 116.124 119.600 -0.628 0.000 3.200 286 M HA 0.204 nan 4.480 nan 0.000 0.335 286 M C -1.923 174.300 176.300 -0.128 0.000 1.446 286 M CA -0.571 54.301 55.300 -0.713 0.000 0.691 286 M CB 2.446 34.386 32.600 -1.101 0.000 1.409 286 M HN 0.093 8.134 8.290 -0.414 0.000 0.488 287 G N -1.847 106.943 108.800 -0.017 0.000 2.703 287 G HA2 0.298 nan 3.960 nan 0.000 0.294 287 G HA3 0.298 nan 3.960 nan 0.000 0.294 287 G C -2.779 172.165 174.900 0.072 0.000 1.451 287 G CA 0.285 45.427 45.100 0.069 0.000 0.869 287 G HN -0.553 7.660 8.290 -0.044 0.051 0.516 288 E N -0.316 119.932 120.200 0.080 0.000 2.422 288 E HA 0.084 nan 4.350 nan 0.000 0.280 288 E C -1.234 175.399 176.600 0.056 0.000 1.091 288 E CA -1.027 55.414 56.400 0.068 0.000 0.849 288 E CB 3.061 32.814 29.700 0.087 0.000 1.353 288 E HN 0.048 8.457 8.360 0.081 0.000 0.449 289 S N 1.620 117.343 115.700 0.038 0.000 2.994 289 S HA 0.121 nan 4.470 nan 0.000 0.247 289 S C -0.697 173.910 174.600 0.012 0.000 1.323 289 S CA -0.474 57.741 58.200 0.025 0.000 1.246 289 S CB -0.947 62.261 63.200 0.013 0.000 0.994 289 S HN 0.230 8.558 8.310 0.031 0.000 0.484 290 T N 2.112 116.682 114.554 0.028 0.000 2.897 290 T HA 0.146 nan 4.350 nan 0.000 0.294 290 T C 0.883 175.593 174.700 0.016 0.000 1.004 290 T CA -0.244 61.865 62.100 0.016 0.000 1.106 290 T CB 1.378 70.272 68.868 0.044 0.000 0.949 290 T HN -0.722 7.460 8.240 0.048 0.087 0.520 291 G N 2.869 111.655 108.800 -0.023 0.000 2.615 291 G HA2 -0.055 nan 3.960 nan 0.000 0.213 291 G HA3 -0.055 nan 3.960 nan 0.000 0.213 291 G C 0.501 175.443 174.900 0.070 0.000 1.215 291 G CA 0.827 45.916 45.100 -0.019 0.000 0.843 291 G HN 0.454 8.706 8.290 -0.062 0.000 0.571 292 G N -0.180 108.674 108.800 0.090 0.000 3.197 292 G HA2 0.040 nan 3.960 nan 0.000 0.257 292 G HA3 0.040 nan 3.960 nan 0.000 0.257 292 G C -1.776 173.273 174.900 0.248 0.000 0.835 292 G CA -0.356 44.868 45.100 0.207 0.000 2.001 292 G HN -0.018 8.289 8.290 0.028 0.000 0.625 293 A N 1.467 124.428 122.820 0.236 0.000 1.519 293 A HA 0.281 nan 4.320 nan 0.000 0.210 293 A C 0.956 178.667 177.584 0.212 0.000 1.889 293 A CA 1.107 53.201 52.037 0.094 0.000 1.478 293 A CB 0.873 19.892 19.000 0.032 0.000 1.432 293 A HN -0.072 8.145 8.150 0.232 0.072 0.340 294 T N 2.968 117.653 114.554 0.217 0.000 3.500 294 T HA 0.124 nan 4.350 nan 0.000 0.244 294 T C -0.558 174.306 174.700 0.273 0.000 0.962 294 T CA 1.124 63.359 62.100 0.225 0.000 0.932 294 T CB -1.910 67.067 68.868 0.181 0.000 1.096 294 T HN -0.176 8.161 8.240 0.161 0.000 0.617 295 I N -6.162 114.619 120.570 0.350 0.000 2.677 295 I HA 0.236 nan 4.170 nan 0.000 0.322 295 I C -2.167 174.084 176.117 0.223 0.000 1.504 295 I CA 0.309 61.755 61.300 0.245 0.000 0.791 295 I CB 0.168 38.260 38.000 0.152 0.000 1.924 295 I HN -0.331 8.087 8.210 0.513 0.100 0.595 296 F N 0.807 120.807 119.950 0.084 0.000 2.490 296 F HA 0.130 nan 4.527 nan 0.000 0.280 296 F C 1.965 177.810 175.800 0.075 0.000 1.030 296 F CA 1.125 59.170 58.000 0.076 0.000 1.367 296 F CB 0.951 40.001 39.000 0.083 0.000 1.131 296 F HN -0.564 7.978 8.300 0.404 0.000 0.632 297 G N 0.348 109.276 108.800 0.212 0.000 3.263 297 G HA2 -0.184 nan 3.960 nan 0.000 0.246 297 G HA3 -0.184 nan 3.960 nan 0.000 0.246 297 G C -1.956 172.996 174.900 0.085 0.000 0.982 297 G CA 0.573 45.754 45.100 0.135 0.000 1.897 297 G HN 0.147 8.596 8.290 0.264 0.000 0.624 298 V N 0.943 120.874 119.914 0.029 0.000 3.048 298 V HA 0.526 nan 4.120 nan 0.000 0.303 298 V C -1.818 174.231 176.094 -0.075 0.000 1.214 298 V CA -0.991 61.302 62.300 -0.013 0.000 0.984 298 V CB 4.196 36.021 31.823 0.002 0.000 1.054 298 V HN -0.111 7.970 8.190 0.001 0.110 0.430 299 T N 9.181 123.680 114.554 -0.092 0.000 2.751 299 T HA 0.121 nan 4.350 nan 0.000 0.290 299 T C -0.226 174.385 174.700 -0.148 0.000 0.919 299 T CA 1.519 63.540 62.100 -0.131 0.000 1.136 299 T CB -0.899 67.866 68.868 -0.170 0.000 0.875 299 T HN 0.625 8.714 8.240 -0.085 0.100 0.532 300 G N 6.298 114.993 108.800 -0.174 0.000 3.038 300 G HA2 -0.221 nan 3.960 nan 0.000 0.197 300 G HA3 -0.221 nan 3.960 nan 0.000 0.197 300 G C 0.538 175.325 174.900 -0.188 0.000 1.925 300 G CA 0.550 45.551 45.100 -0.165 0.000 1.405 300 G HN -0.411 7.908 8.290 -0.202 -0.150 0.524 301 G N 3.250 111.955 108.800 -0.158 0.000 2.624 301 G HA2 -0.462 nan 3.960 nan 0.000 0.221 301 G HA3 -0.462 nan 3.960 nan 0.000 0.221 301 G C 0.653 175.369 174.900 -0.306 0.000 1.169 301 G CA 2.608 47.618 45.100 -0.150 0.000 0.771 301 G HN -0.092 8.128 8.290 -0.116 0.000 0.598 302 V N 2.193 121.770 119.914 -0.562 0.000 2.332 302 V HA -0.416 nan 4.120 nan 0.000 0.248 302 V C 2.144 177.954 176.094 -0.474 0.000 1.055 302 V CA 3.716 65.502 62.300 -0.858 0.000 1.038 302 V CB -0.540 30.816 31.823 -0.778 0.000 0.651 302 V HN -0.490 7.403 8.190 -0.496 0.000 0.450 303 M N -0.288 119.048 119.600 -0.440 0.000 2.156 303 M HA -0.265 nan 4.480 nan 0.000 0.264 303 M C 1.438 177.546 176.300 -0.320 0.000 1.067 303 M CA 2.225 57.240 55.300 -0.475 0.000 1.131 303 M CB -0.433 31.872 32.600 -0.492 0.000 1.368 303 M HN 0.190 8.107 8.290 -0.397 0.135 0.416 304 E N 0.489 120.550 120.200 -0.232 0.000 2.085 304 E HA -0.430 nan 4.350 nan 0.000 0.194 304 E C 2.150 178.763 176.600 0.022 0.000 0.994 304 E CA 3.384 59.707 56.400 -0.128 0.000 0.801 304 E CB 0.050 29.784 29.700 0.057 0.000 0.743 304 E HN -0.035 8.082 8.360 -0.228 0.106 0.453 305 A N -1.694 121.166 122.820 0.066 0.000 1.930 305 A HA -0.160 nan 4.320 nan 0.000 0.217 305 A C 1.281 178.997 177.584 0.219 0.000 1.175 305 A CA 2.637 54.798 52.037 0.208 0.000 0.627 305 A CB -0.675 18.513 19.000 0.313 0.000 0.815 305 A HN 0.425 8.448 8.150 -0.022 0.113 0.443 306 A N -2.586 120.311 122.820 0.128 0.000 1.968 306 A HA -0.156 nan 4.320 nan 0.000 0.217 306 A C 1.980 179.702 177.584 0.230 0.000 1.169 306 A CA 2.430 54.595 52.037 0.213 0.000 0.638 306 A CB -0.173 18.946 19.000 0.199 0.000 0.812 306 A HN -0.542 7.521 8.150 0.001 0.088 0.446 307 L N -2.425 118.821 121.223 0.038 0.000 2.141 307 L HA -0.399 nan 4.340 nan 0.000 0.209 307 L C 2.312 179.306 176.870 0.207 0.000 1.094 307 L CA 2.969 57.789 54.840 -0.033 0.000 0.763 307 L CB -0.466 41.193 42.059 -0.667 0.000 0.908 307 L HN 0.573 8.635 8.230 -0.098 0.109 0.437 308 R N -3.248 117.432 120.500 0.299 0.000 2.276 308 R HA -0.241 nan 4.340 nan 0.000 0.203 308 R C 1.197 177.654 176.300 0.263 0.000 1.017 308 R CA 2.440 58.782 56.100 0.404 0.000 1.010 308 R CB -0.248 30.369 30.300 0.527 0.000 0.900 308 R HN -0.409 7.903 8.270 0.234 0.099 0.469 309 F N -0.402 119.625 119.950 0.128 0.000 2.188 309 F HA -0.049 nan 4.527 nan 0.000 0.289 309 F C 0.006 175.847 175.800 0.069 0.000 1.082 309 F CA 2.444 60.465 58.000 0.034 0.000 1.282 309 F CB 1.374 40.377 39.000 0.004 0.000 1.060 309 F HN -0.422 7.901 8.300 0.391 0.212 0.493 310 A N -1.027 122.042 122.820 0.415 0.000 1.873 310 A HA -0.239 nan 4.320 nan 0.000 0.215 310 A C 1.999 179.734 177.584 0.251 0.000 1.186 310 A CA 2.944 55.197 52.037 0.359 0.000 0.616 310 A CB -0.364 18.896 19.000 0.432 0.000 0.823 310 A HN 0.284 8.722 8.150 0.480 0.000 0.442 311 Y N -1.207 119.162 120.300 0.116 0.000 2.873 311 Y HA -0.040 nan 4.550 nan 0.000 0.375 311 Y C -1.963 173.950 175.900 0.022 0.000 1.070 311 Y CA -0.753 57.397 58.100 0.082 0.000 1.644 311 Y CB -1.998 36.550 38.460 0.146 0.000 1.495 311 Y HN 0.142 8.533 8.280 0.379 0.116 0.494 312 E N -1.016 119.142 120.200 -0.070 0.000 3.902 312 E HA 0.086 nan 4.350 nan 0.000 0.247 312 E C -1.387 175.113 176.600 -0.167 0.000 1.284 312 E CA 0.159 56.447 56.400 -0.187 0.000 1.773 312 E CB 2.725 32.303 29.700 -0.203 0.000 1.684 312 E HN -0.268 7.963 8.360 0.016 0.138 0.762 313 A N -0.593 122.084 122.820 -0.239 0.000 3.181 313 A HA 0.286 nan 4.320 nan 0.000 0.293 313 A C -0.812 176.713 177.584 -0.099 0.000 1.346 313 A CA 0.207 52.080 52.037 -0.273 0.000 1.018 313 A CB -0.671 17.935 19.000 -0.656 0.000 1.093 313 A HN 0.284 8.152 8.150 -0.293 0.107 0.629 314 V N -1.459 118.438 119.914 -0.028 0.000 2.950 314 V HA -0.011 nan 4.120 nan 0.000 0.231 314 V C 1.069 177.158 176.094 -0.008 0.000 1.205 314 V CA 2.041 64.345 62.300 0.007 0.000 1.239 314 V CB 1.118 32.962 31.823 0.034 0.000 1.050 314 V HN -0.272 7.795 8.190 -0.044 0.096 0.498 315 T N -4.114 110.439 114.554 -0.003 0.000 3.037 315 T HA 0.212 nan 4.350 nan 0.000 0.252 315 T C 1.140 175.826 174.700 -0.022 0.000 1.073 315 T CA 0.247 62.347 62.100 0.001 0.000 1.091 315 T CB 0.725 69.615 68.868 0.036 0.000 0.935 315 T HN 0.094 8.348 8.240 0.023 0.000 0.488 316 G N 2.978 111.748 108.800 -0.050 0.000 2.414 316 G HA2 -0.376 nan 3.960 nan 0.000 0.256 316 G HA3 -0.376 nan 3.960 nan 0.000 0.256 316 G C -1.139 173.712 174.900 -0.083 0.000 1.128 316 G CA -0.072 44.989 45.100 -0.064 0.000 0.944 316 G HN -0.186 8.068 8.290 -0.061 0.000 0.500 317 K N -1.424 118.901 120.400 -0.126 0.000 2.280 317 K HA 0.447 nan 4.320 nan 0.000 0.234 317 K C -1.352 175.080 176.600 -0.279 0.000 1.028 317 K CA -2.151 54.009 56.287 -0.210 0.000 0.882 317 K CB 2.752 35.088 32.500 -0.273 0.000 1.194 317 K HN -0.347 7.716 8.250 -0.135 0.106 0.458 318 K N -0.978 119.191 120.400 -0.385 0.000 2.378 318 K HA 0.497 nan 4.320 nan 0.000 0.252 318 K C -1.808 174.352 176.600 -0.734 0.000 0.931 318 K CA -3.429 52.611 56.287 -0.413 0.000 0.794 318 K CB 0.769 33.108 32.500 -0.269 0.000 1.181 318 K HN 0.106 8.076 8.250 -0.467 0.000 0.425 319 P HA 0.257 nan 4.420 nan 0.000 0.214 319 P C -1.376 175.085 177.300 -1.398 0.000 1.807 319 P CA -0.845 61.672 63.100 -0.971 0.000 0.921 319 P CB -0.945 30.580 31.700 -0.291 0.000 1.835 320 D N -0.712 118.981 120.400 -1.178 0.000 2.218 320 D HA -0.148 nan 4.640 nan 0.000 0.204 320 D C 1.587 177.316 176.300 -0.953 0.000 0.976 320 D CA 2.597 55.883 54.000 -1.191 0.000 0.853 320 D CB 0.022 40.495 40.800 -0.545 0.000 0.939 320 D HN 0.041 7.797 8.370 -0.877 0.087 0.481 321 S N 1.320 116.640 115.700 -0.633 0.000 3.418 321 S HA -0.193 nan 4.470 nan 0.000 0.237 321 S C 0.268 174.368 174.600 -0.834 0.000 1.104 321 S CA 0.152 58.045 58.200 -0.513 0.000 1.206 321 S CB -1.818 61.245 63.200 -0.229 0.000 1.218 321 S HN 0.243 8.255 8.310 -0.490 0.004 0.460 322 W N 0.783 121.817 121.300 -0.444 0.000 2.467 322 W HA -0.147 nan 4.660 nan 0.000 0.275 322 W C 0.407 176.713 176.519 -0.355 0.000 1.239 322 W CA 1.043 58.164 57.345 -0.374 0.000 1.266 322 W CB 0.406 29.799 29.460 -0.113 0.000 1.112 322 W HN -0.176 7.517 8.180 -0.617 0.117 0.576 323 D N 0.622 120.967 120.400 -0.092 0.000 2.608 323 D HA 0.023 nan 4.640 nan 0.000 0.224 323 D C -0.652 175.605 176.300 -0.071 0.000 1.123 323 D CA 0.451 54.439 54.000 -0.020 0.000 1.030 323 D CB -1.541 39.261 40.800 0.002 0.000 1.093 323 D HN -0.051 8.175 8.370 -0.144 0.057 0.497 324 F N 2.966 122.959 119.950 0.071 0.000 2.662 324 F HA -0.101 nan 4.527 nan 0.000 0.365 324 F C -0.201 175.592 175.800 -0.011 0.000 1.222 324 F CA -0.875 57.138 58.000 0.023 0.000 1.315 324 F CB -1.748 37.269 39.000 0.027 0.000 1.711 324 F HN -0.086 8.359 8.300 0.202 -0.024 0.651 325 K N 3.677 124.142 120.400 0.108 0.000 2.449 325 K HA -0.167 nan 4.320 nan 0.000 0.237 325 K C -0.932 175.683 176.600 0.024 0.000 1.265 325 K CA 0.812 57.126 56.287 0.045 0.000 1.193 325 K CB -2.042 30.467 32.500 0.015 0.000 1.515 325 K HN 0.258 8.475 8.250 0.064 0.072 0.259 326 A N 0.767 123.601 122.820 0.024 0.000 1.690 326 A HA 0.200 nan 4.320 nan 0.000 0.213 326 A C -0.285 177.270 177.584 -0.049 0.000 1.785 326 A CA 1.007 53.031 52.037 -0.022 0.000 1.230 326 A CB 1.963 20.948 19.000 -0.026 0.000 1.175 326 A HN 0.328 8.434 8.150 0.050 0.074 0.468 327 V N -2.208 117.680 119.914 -0.043 0.000 2.443 327 V HA 0.238 nan 4.120 nan 0.000 0.326 327 V C -1.495 174.565 176.094 -0.057 0.000 1.580 327 V CA -1.034 61.211 62.300 -0.091 0.000 1.629 327 V CB -2.416 29.317 31.823 -0.150 0.000 1.471 327 V HN -0.487 7.705 8.190 0.004 0.000 0.532 328 R N 1.959 122.431 120.500 -0.046 0.000 3.021 328 R HA 0.155 nan 4.340 nan 0.000 0.206 328 R C -0.952 175.318 176.300 -0.050 0.000 1.593 328 R CA 0.157 56.238 56.100 -0.030 0.000 1.243 328 R CB 0.332 30.646 30.300 0.024 0.000 1.573 328 R HN -0.233 7.919 8.270 -0.056 0.084 0.640 329 G N 1.514 110.265 108.800 -0.082 0.000 2.360 329 G HA2 0.037 nan 3.960 nan 0.000 0.276 329 G HA3 0.037 nan 3.960 nan 0.000 0.276 329 G C -3.256 171.558 174.900 -0.142 0.000 1.256 329 G CA 0.580 45.625 45.100 -0.092 0.000 0.890 329 G HN -0.229 7.999 8.290 -0.103 0.000 0.486 330 L N -0.153 120.977 121.223 -0.156 0.000 2.401 330 L HA 0.503 nan 4.340 nan 0.000 0.266 330 L C -1.600 175.192 176.870 -0.130 0.000 0.991 330 L CA -0.190 54.508 54.840 -0.237 0.000 0.818 330 L CB 2.446 44.314 42.059 -0.318 0.000 1.321 330 L HN 0.169 8.330 8.230 -0.115 0.000 0.413 331 D N 2.077 122.422 120.400 -0.091 0.000 2.570 331 D HA 0.200 nan 4.640 nan 0.000 0.244 331 D C 0.074 176.420 176.300 0.076 0.000 1.178 331 D CA -0.945 53.044 54.000 -0.019 0.000 0.881 331 D CB 3.238 44.011 40.800 -0.046 0.000 1.453 331 D HN -0.031 8.276 8.370 -0.105 0.000 0.447 332 G N -0.683 108.176 108.800 0.098 0.000 2.402 332 G HA2 -0.108 nan 3.960 nan 0.000 0.216 332 G HA3 -0.108 nan 3.960 nan 0.000 0.216 332 G C -0.893 174.027 174.900 0.032 0.000 1.162 332 G CA 1.262 46.430 45.100 0.114 0.000 0.777 332 G HN 0.171 8.490 8.290 0.048 0.000 0.539 333 I N -1.689 118.856 120.570 -0.043 0.000 2.569 333 I HA 0.355 nan 4.170 nan 0.000 0.296 333 I C -1.343 174.707 176.117 -0.113 0.000 1.028 333 I CA -1.311 59.923 61.300 -0.110 0.000 1.082 333 I CB 2.910 40.828 38.000 -0.137 0.000 1.264 333 I HN -0.494 7.664 8.210 -0.037 0.029 0.429 334 K N 4.725 125.033 120.400 -0.153 0.000 2.350 334 K HA 0.431 nan 4.320 nan 0.000 0.241 334 K C -2.166 174.298 176.600 -0.227 0.000 0.994 334 K CA -2.103 54.085 56.287 -0.166 0.000 0.839 334 K CB 3.480 35.889 32.500 -0.152 0.000 1.244 334 K HN 0.764 8.794 8.250 -0.189 0.106 0.443 335 E N -0.520 119.534 120.200 -0.243 0.000 2.416 335 E HA 0.723 nan 4.350 nan 0.000 0.273 335 E C -1.637 174.825 176.600 -0.231 0.000 0.935 335 E CA -0.949 55.266 56.400 -0.309 0.000 0.784 335 E CB 4.311 33.734 29.700 -0.462 0.000 1.301 335 E HN 0.095 8.335 8.360 -0.201 0.000 0.454 336 A N -0.102 122.587 122.820 -0.219 0.000 2.402 336 A HA 0.388 nan 4.320 nan 0.000 0.291 336 A C -1.907 175.590 177.584 -0.145 0.000 1.051 336 A CA -0.650 51.291 52.037 -0.160 0.000 0.716 336 A CB 2.352 21.261 19.000 -0.150 0.000 1.223 336 A HN 0.636 8.542 8.150 -0.245 0.097 0.425 337 T N 1.827 116.314 114.554 -0.112 0.000 2.987 337 T HA 0.188 nan 4.350 nan 0.000 0.288 337 T C -0.282 174.379 174.700 -0.065 0.000 0.981 337 T CA -0.975 61.083 62.100 -0.071 0.000 1.031 337 T CB -1.207 67.627 68.868 -0.057 0.000 0.976 337 T HN -0.276 7.900 8.240 -0.107 0.000 0.612 338 V N 5.727 125.597 119.914 -0.072 0.000 2.686 338 V HA 0.204 nan 4.120 nan 0.000 0.295 338 V C -0.938 175.095 176.094 -0.102 0.000 1.057 338 V CA -1.342 60.887 62.300 -0.118 0.000 1.012 338 V CB 1.841 33.574 31.823 -0.150 0.000 1.006 338 V HN 1.135 9.296 8.190 -0.049 0.000 0.477 339 N N 4.426 123.025 118.700 -0.168 0.000 2.399 339 N HA 0.433 nan 4.740 nan 0.000 0.295 339 N C -0.549 174.865 175.510 -0.160 0.000 1.048 339 N CA 0.191 53.181 53.050 -0.101 0.000 0.886 339 N CB 2.583 41.033 38.487 -0.061 0.000 1.185 339 N HN -0.121 8.082 8.380 -0.296 0.000 0.487 340 V N 3.358 123.274 119.914 0.002 0.000 3.621 340 V HA 0.330 nan 4.120 nan 0.000 0.285 340 V C -1.541 174.694 176.094 0.235 0.000 1.346 340 V CA -1.334 61.054 62.300 0.147 0.000 1.104 340 V CB 1.283 33.187 31.823 0.136 0.000 0.913 340 V HN 0.994 9.089 8.190 0.028 0.111 0.432 341 G N -2.397 106.491 108.800 0.146 0.000 2.743 341 G HA2 -0.187 nan 3.960 nan 0.000 0.192 341 G HA3 -0.187 nan 3.960 nan 0.000 0.192 341 G C -0.502 174.435 174.900 0.062 0.000 1.077 341 G CA -0.319 44.850 45.100 0.116 0.000 0.956 341 G HN -0.193 8.388 8.290 0.086 -0.239 0.556 342 G N 1.515 110.343 108.800 0.047 0.000 3.597 342 G HA2 -0.248 nan 3.960 nan 0.000 0.202 342 G HA3 -0.248 nan 3.960 nan 0.000 0.202 342 G C -0.658 174.259 174.900 0.027 0.000 1.702 342 G CA 0.058 45.176 45.100 0.030 0.000 1.354 342 G HN 0.350 9.088 8.290 0.048 -0.419 0.609 343 T N 5.020 119.592 114.554 0.031 0.000 2.930 343 T HA -0.023 nan 4.350 nan 0.000 0.306 343 T C -1.610 173.116 174.700 0.043 0.000 1.045 343 T CA 0.278 62.398 62.100 0.033 0.000 1.134 343 T CB 0.638 69.522 68.868 0.027 0.000 0.961 343 T HN 0.069 8.327 8.240 0.031 0.000 0.545 344 D N 2.900 123.334 120.400 0.056 0.000 2.225 344 D HA 0.576 nan 4.640 nan 0.000 0.249 344 D C -1.103 175.284 176.300 0.144 0.000 1.052 344 D CA 0.240 54.282 54.000 0.069 0.000 0.909 344 D CB 2.067 42.905 40.800 0.063 0.000 1.186 344 D HN 0.030 8.436 8.370 0.061 0.000 0.431 345 V N 2.585 122.596 119.914 0.162 0.000 2.487 345 V HA 0.359 nan 4.120 nan 0.000 0.298 345 V C -1.480 174.689 176.094 0.125 0.000 1.028 345 V CA -1.400 61.081 62.300 0.301 0.000 0.860 345 V CB 2.902 34.901 31.823 0.293 0.000 0.991 345 V HN 0.981 9.109 8.190 0.084 0.112 0.427 346 K N 6.911 127.265 120.400 -0.078 0.000 2.281 346 K HA 0.690 nan 4.320 nan 0.000 0.272 346 K C -1.428 174.959 176.600 -0.355 0.000 1.048 346 K CA -0.749 55.418 56.287 -0.200 0.000 0.898 346 K CB 0.412 32.923 32.500 0.018 0.000 1.128 346 K HN 0.569 8.736 8.250 -0.138 0.000 0.460 347 V N -0.579 119.231 119.914 -0.173 0.000 2.994 347 V HA 1.070 nan 4.120 nan 0.000 0.318 347 V C -1.985 174.005 176.094 -0.174 0.000 1.085 347 V CA -3.665 58.548 62.300 -0.144 0.000 0.998 347 V CB 3.263 34.984 31.823 -0.170 0.000 1.063 347 V HN 0.784 8.879 8.190 -0.159 0.000 0.447 348 A N -0.025 122.695 122.820 -0.168 0.000 2.532 348 A HA 0.943 nan 4.320 nan 0.000 0.290 348 A C -2.226 175.182 177.584 -0.293 0.000 1.143 348 A CA -1.820 50.081 52.037 -0.227 0.000 0.728 348 A CB 3.438 22.356 19.000 -0.137 0.000 1.317 348 A HN 0.450 8.506 8.150 -0.157 0.000 0.414 349 V N -1.655 118.074 119.914 -0.308 0.000 2.925 349 V HA 0.753 nan 4.120 nan 0.000 0.311 349 V C -1.960 173.936 176.094 -0.329 0.000 1.104 349 V CA -0.697 61.405 62.300 -0.330 0.000 0.954 349 V CB 3.976 35.645 31.823 -0.257 0.000 1.022 349 V HN 0.506 8.439 8.190 -0.282 0.088 0.427 350 V N 4.568 124.250 119.914 -0.386 0.000 2.808 350 V HA 0.783 nan 4.120 nan 0.000 0.308 350 V C -2.347 173.722 176.094 -0.042 0.000 1.099 350 V CA -1.842 60.305 62.300 -0.255 0.000 0.920 350 V CB 3.885 35.452 31.823 -0.427 0.000 1.014 350 V HN 0.824 8.758 8.190 -0.428 0.000 0.425 351 H N 4.756 123.785 119.070 -0.069 0.000 3.170 351 H HA 0.468 nan 4.556 nan 0.000 0.264 351 H C -0.560 174.698 175.328 -0.117 0.000 1.113 351 H CA -1.178 54.847 56.048 -0.038 0.000 1.194 351 H CB 2.121 31.840 29.762 -0.071 0.000 1.553 351 H HN 0.703 9.017 8.280 0.056 0.000 0.538 352 G N -0.559 107.919 108.800 -0.537 0.000 2.607 352 G HA2 0.185 nan 3.960 nan 0.000 0.332 352 G HA3 0.185 nan 3.960 nan 0.000 0.332 352 G C -1.021 173.433 174.900 -0.744 0.000 1.046 352 G CA -1.206 43.513 45.100 -0.635 0.000 1.099 352 G HN -0.634 7.427 8.290 -0.290 0.055 0.451 353 A N 5.847 128.055 122.820 -1.020 0.000 2.119 353 A HA -0.141 nan 4.320 nan 0.000 0.216 353 A C 1.335 178.463 177.584 -0.760 0.000 1.152 353 A CA 2.128 53.117 52.037 -1.748 0.000 0.708 353 A CB -0.173 18.101 19.000 -1.211 0.000 0.805 353 A HN 0.445 8.149 8.150 -0.744 0.000 0.460 354 K N -1.220 118.939 120.400 -0.401 0.000 2.113 354 K HA -0.363 nan 4.320 nan 0.000 0.208 354 K C 2.295 178.833 176.600 -0.103 0.000 1.047 354 K CA 3.233 59.415 56.287 -0.175 0.000 0.928 354 K CB -0.116 32.282 32.500 -0.170 0.000 0.716 354 K HN -0.185 7.784 8.250 -0.428 0.024 0.446 355 R N -2.861 117.547 120.500 -0.154 0.000 2.427 355 R HA 0.116 nan 4.340 nan 0.000 0.262 355 R C 1.152 177.477 176.300 0.042 0.000 0.943 355 R CA -0.180 55.886 56.100 -0.057 0.000 1.081 355 R CB -0.323 29.923 30.300 -0.091 0.000 1.166 355 R HN -0.342 7.620 8.270 -0.281 0.140 0.534 356 F N 2.254 122.095 119.950 -0.181 0.000 2.186 356 F HA -0.278 nan 4.527 nan 0.000 0.299 356 F C 1.392 177.080 175.800 -0.187 0.000 1.090 356 F CA 1.189 59.029 58.000 -0.266 0.000 1.307 356 F CB -0.917 37.789 39.000 -0.491 0.000 1.019 356 F HN -0.123 7.961 8.300 -0.030 0.198 0.489 357 K N -1.231 119.248 120.400 0.131 0.000 2.032 357 K HA -0.543 nan 4.320 nan 0.000 0.218 357 K C 1.939 178.552 176.600 0.022 0.000 1.054 357 K CA 4.031 60.330 56.287 0.020 0.000 0.941 357 K CB -0.796 31.806 32.500 0.170 0.000 0.720 357 K HN -0.400 8.028 8.250 0.297 0.000 0.449 358 Q N -1.080 118.739 119.800 0.032 0.000 2.030 358 Q HA -0.274 nan 4.340 nan 0.000 0.204 358 Q C 2.388 178.381 176.000 -0.012 0.000 0.986 358 Q CA 3.138 58.950 55.803 0.015 0.000 0.843 358 Q CB -0.077 28.660 28.738 -0.001 0.000 0.904 358 Q HN -0.307 7.920 8.270 0.043 0.068 0.420 359 V N -0.007 119.876 119.914 -0.052 0.000 2.343 359 V HA -0.440 nan 4.120 nan 0.000 0.247 359 V C 1.947 177.991 176.094 -0.084 0.000 1.051 359 V CA 4.612 66.849 62.300 -0.105 0.000 1.036 359 V CB -0.560 31.118 31.823 -0.242 0.000 0.654 359 V HN 0.411 8.467 8.190 -0.042 0.109 0.451 360 C N -0.635 118.614 119.300 -0.084 0.000 2.450 360 C HA -0.287 nan 4.460 nan 0.000 0.279 360 C C 1.939 176.950 174.990 0.035 0.000 1.335 360 C CA 4.051 63.047 59.018 -0.037 0.000 1.749 360 C CB -2.266 25.410 27.740 -0.106 0.000 1.963 360 C HN 0.652 8.713 8.230 -0.103 0.107 0.501 361 D N 0.913 121.341 120.400 0.046 0.000 2.117 361 D HA -0.218 nan 4.640 nan 0.000 0.198 361 D C 2.161 178.487 176.300 0.044 0.000 0.982 361 D CA 3.626 57.670 54.000 0.072 0.000 0.828 361 D CB -0.784 40.065 40.800 0.082 0.000 0.967 361 D HN 0.033 8.339 8.370 0.025 0.080 0.464 362 D N 0.525 120.939 120.400 0.023 0.000 2.178 362 D HA -0.180 nan 4.640 nan 0.000 0.202 362 D C 2.482 178.786 176.300 0.006 0.000 0.974 362 D CA 3.104 57.113 54.000 0.015 0.000 0.841 362 D CB -0.052 40.755 40.800 0.012 0.000 0.953 362 D HN 0.064 8.267 8.370 0.013 0.176 0.478 363 V N 0.377 120.297 119.914 0.010 0.000 2.255 363 V HA -0.443 nan 4.120 nan 0.000 0.247 363 V C 2.527 178.638 176.094 0.028 0.000 1.051 363 V CA 4.544 66.857 62.300 0.022 0.000 1.018 363 V CB -0.474 31.393 31.823 0.072 0.000 0.641 363 V HN 0.602 8.615 8.190 0.006 0.181 0.445 364 K N -0.391 120.035 120.400 0.042 0.000 2.148 364 K HA -0.262 nan 4.320 nan 0.000 0.204 364 K C 1.581 178.208 176.600 0.045 0.000 1.050 364 K CA 2.758 59.079 56.287 0.056 0.000 0.942 364 K CB -0.083 32.462 32.500 0.075 0.000 0.724 364 K HN 0.046 8.325 8.250 0.049 0.000 0.446 365 A N -4.167 118.674 122.820 0.034 0.000 2.275 365 A HA 0.157 nan 4.320 nan 0.000 0.212 365 A C 0.008 177.600 177.584 0.013 0.000 1.201 365 A CA -0.091 51.962 52.037 0.027 0.000 0.843 365 A CB -0.060 18.956 19.000 0.027 0.000 0.873 365 A HN -0.055 8.029 8.150 0.035 0.087 0.492 366 G N -1.631 107.170 108.800 0.003 0.000 2.176 366 G HA2 -0.358 nan 3.960 nan 0.000 0.253 366 G HA3 -0.358 nan 3.960 nan 0.000 0.253 366 G C 0.260 175.129 174.900 -0.052 0.000 0.979 366 G CA 0.491 45.580 45.100 -0.018 0.000 0.641 366 G HN -0.193 7.897 8.290 0.010 0.206 0.530 367 K N -2.430 117.947 120.400 -0.039 0.000 2.314 367 K HA 0.023 nan 4.320 nan 0.000 0.198 367 K C -0.765 175.789 176.600 -0.077 0.000 1.045 367 K CA 0.771 57.045 56.287 -0.022 0.000 0.988 367 K CB 0.732 33.243 32.500 0.019 0.000 0.783 367 K HN 0.052 8.220 8.250 -0.018 0.071 0.484 368 S N -1.928 113.676 115.700 -0.159 0.000 2.269 368 S HA 0.321 nan 4.470 nan 0.000 0.194 368 S C -1.765 172.551 174.600 -0.473 0.000 1.547 368 S CA -2.833 55.143 58.200 -0.374 0.000 1.186 368 S CB 0.174 63.355 63.200 -0.032 0.000 1.069 368 S HN -0.528 7.618 8.310 -0.099 0.104 0.473 369 P HA 0.217 nan 4.420 nan 0.000 0.263 369 P C -1.586 175.624 177.300 -0.150 0.000 1.448 369 P CA -0.276 62.657 63.100 -0.278 0.000 0.983 369 P CB 0.413 32.018 31.700 -0.158 0.000 1.481 370 Y N -1.185 119.184 120.300 0.114 0.000 2.465 370 Y HA -0.000 nan 4.550 nan 0.000 0.331 370 Y C 0.341 176.276 175.900 0.059 0.000 1.102 370 Y CA -0.238 57.816 58.100 -0.078 0.000 1.358 370 Y CB -0.424 37.960 38.460 -0.127 0.000 1.213 370 Y HN -0.280 7.398 8.280 -0.797 0.124 0.525 371 H N 0.696 119.951 119.070 0.307 0.000 2.562 371 H HA 0.081 nan 4.556 nan 0.000 0.267 371 H C -1.199 174.358 175.328 0.381 0.000 0.959 371 H CA 0.593 56.859 56.048 0.364 0.000 1.204 371 H CB 1.362 31.428 29.762 0.506 0.000 1.430 371 H HN 0.974 8.786 8.280 -0.623 0.093 0.545 372 F N 0.240 120.194 119.950 0.007 0.000 2.539 372 F HA 0.632 nan 4.527 nan 0.000 0.318 372 F C -2.803 172.942 175.800 -0.092 0.000 1.135 372 F CA -2.674 55.198 58.000 -0.213 0.000 0.915 372 F CB 2.574 41.026 39.000 -0.913 0.000 1.176 372 F HN -0.793 7.576 8.300 0.200 0.051 0.440 373 I N 6.709 127.464 120.570 0.308 0.000 2.406 373 I HA 0.301 nan 4.170 nan 0.000 0.290 373 I C -2.171 173.865 176.117 -0.136 0.000 0.999 373 I CA -1.303 59.963 61.300 -0.056 0.000 1.124 373 I CB 2.723 40.617 38.000 -0.177 0.000 1.289 373 I HN 0.916 9.531 8.210 0.675 0.000 0.441 374 E N 7.432 127.402 120.200 -0.384 0.000 1.941 374 E HA 0.087 nan 4.350 nan 0.000 0.275 374 E C -1.139 175.248 176.600 -0.355 0.000 1.113 374 E CA -1.824 54.364 56.400 -0.354 0.000 0.878 374 E CB 0.288 29.731 29.700 -0.429 0.000 1.070 374 E HN 0.415 8.409 8.360 -0.413 0.118 0.399 375 Y N 6.951 126.949 120.300 -0.502 0.000 2.393 375 Y HA 0.308 nan 4.550 nan 0.000 0.338 375 Y C -0.751 174.951 175.900 -0.330 0.000 1.029 375 Y CA 0.239 57.893 58.100 -0.743 0.000 1.239 375 Y CB 0.637 38.034 38.460 -1.770 0.000 1.170 375 Y HN 1.069 9.377 8.280 0.047 0.000 0.515 376 M N 5.391 125.000 119.600 0.014 0.000 2.719 376 M HA 0.270 nan 4.480 nan 0.000 0.291 376 M C -1.985 174.448 176.300 0.223 0.000 1.264 376 M CA -2.796 52.575 55.300 0.118 0.000 0.811 376 M CB 3.907 36.543 32.600 0.060 0.000 1.756 376 M HN -0.252 8.078 8.290 0.066 0.000 0.464 377 A N 0.537 123.458 122.820 0.169 0.000 3.277 377 A HA 0.144 nan 4.320 nan 0.000 0.281 377 A C -1.765 175.844 177.584 0.041 0.000 1.179 377 A CA 0.055 52.120 52.037 0.047 0.000 0.879 377 A CB 0.452 19.461 19.000 0.015 0.000 1.374 377 A HN 0.200 8.439 8.150 0.149 0.000 0.590 378 C N -0.633 118.722 119.300 0.092 0.000 3.312 378 C HA 0.507 nan 4.460 nan 0.000 0.332 378 C C -2.078 173.051 174.990 0.231 0.000 1.340 378 C CA -1.227 57.849 59.018 0.097 0.000 1.265 378 C CB 3.260 31.045 27.740 0.075 0.000 1.563 378 C HN 0.400 8.731 8.230 0.167 0.000 0.471 379 P HA 0.118 nan 4.420 nan 0.000 0.225 379 P C -1.478 175.792 177.300 -0.050 0.000 1.768 379 P CA 0.784 63.980 63.100 0.160 0.000 0.943 379 P CB -1.870 29.823 31.700 -0.011 0.000 1.936 380 G N -1.562 107.200 108.800 -0.063 0.000 3.914 380 G HA2 -0.176 nan 3.960 nan 0.000 0.187 380 G HA3 -0.176 nan 3.960 nan 0.000 0.187 380 G C -1.695 173.173 174.900 -0.052 0.000 0.927 380 G CA 0.247 45.290 45.100 -0.096 0.000 0.893 380 G HN -0.087 8.138 8.290 0.025 0.080 0.354 381 G N -1.872 106.935 108.800 0.011 0.000 2.434 381 G HA2 -0.238 nan 3.960 nan 0.000 0.671 381 G HA3 -0.238 nan 3.960 nan 0.000 0.671 381 G C 0.453 175.386 174.900 0.056 0.000 1.280 381 G CA -0.478 44.645 45.100 0.038 0.000 0.975 381 G HN -0.511 7.794 8.290 0.026 0.000 0.510 382 C N 1.010 120.356 119.300 0.077 0.000 2.403 382 C HA -0.157 nan 4.460 nan 0.000 0.282 382 C C 1.846 176.885 174.990 0.080 0.000 1.297 382 C CA 2.626 61.696 59.018 0.085 0.000 1.785 382 C CB -1.311 26.490 27.740 0.102 0.000 1.963 382 C HN 0.579 8.862 8.230 0.088 0.000 0.507 383 V N -0.168 119.796 119.914 0.083 0.000 2.490 383 V HA -0.205 nan 4.120 nan 0.000 0.250 383 V C 0.518 176.649 176.094 0.063 0.000 1.061 383 V CA 3.044 65.400 62.300 0.093 0.000 1.064 383 V CB -0.069 31.826 31.823 0.119 0.000 0.670 383 V HN 0.348 8.576 8.190 0.085 0.013 0.461 384 C N -1.735 117.588 119.300 0.038 0.000 2.647 384 C HA 0.263 nan 4.460 nan 0.000 0.296 384 C C -0.123 174.881 174.990 0.023 0.000 1.403 384 C CA -0.976 58.050 59.018 0.013 0.000 1.781 384 C CB 0.527 28.253 27.740 -0.023 0.000 2.464 384 C HN -0.002 8.103 8.230 0.038 0.148 0.559 385 G N 1.087 109.915 108.800 0.048 0.000 2.766 385 G HA2 0.230 nan 3.960 nan 0.000 0.201 385 G HA3 0.230 nan 3.960 nan 0.000 0.201 385 G C -0.938 174.006 174.900 0.074 0.000 1.177 385 G CA 0.295 45.431 45.100 0.060 0.000 0.773 385 G HN 0.127 8.251 8.290 0.054 0.198 0.648 386 G N 1.472 110.316 108.800 0.074 0.000 3.137 386 G HA2 0.266 nan 3.960 nan 0.000 0.163 386 G HA3 0.266 nan 3.960 nan 0.000 0.163 386 G C 0.344 175.288 174.900 0.074 0.000 1.602 386 G CA -1.091 44.056 45.100 0.078 0.000 1.067 386 G HN -0.453 7.880 8.290 0.071 0.000 0.568 387 G N 0.320 109.161 108.800 0.068 0.000 3.316 387 G HA2 0.068 nan 3.960 nan 0.000 0.255 387 G HA3 0.068 nan 3.960 nan 0.000 0.255 387 G C -1.438 173.487 174.900 0.043 0.000 0.880 387 G CA -0.406 44.730 45.100 0.059 0.000 1.956 387 G HN 0.119 8.450 8.290 0.069 0.000 0.634 388 Q N 2.042 121.864 119.800 0.035 0.000 2.340 388 Q HA 0.227 nan 4.340 nan 0.000 0.249 388 Q C -1.201 174.791 176.000 -0.014 0.000 0.957 388 Q CA -2.549 53.264 55.803 0.017 0.000 0.882 388 Q CB -0.635 28.113 28.738 0.017 0.000 1.235 388 Q HN -0.302 7.924 8.270 0.046 0.072 0.439 389 P HA 0.026 nan 4.420 nan 0.000 0.214 389 P C -0.998 176.244 177.300 -0.098 0.000 1.152 389 P CA 1.065 64.126 63.100 -0.065 0.000 0.874 389 P CB 0.723 32.364 31.700 -0.098 0.000 0.782 390 V N -1.052 118.791 119.914 -0.119 0.000 3.012 390 V HA 0.260 nan 4.120 nan 0.000 0.307 390 V C -2.420 173.614 176.094 -0.100 0.000 1.166 390 V CA -0.941 61.288 62.300 -0.118 0.000 0.974 390 V CB 3.257 34.985 31.823 -0.158 0.000 1.040 390 V HN -0.334 7.792 8.190 -0.106 0.000 0.428 391 M N 4.452 123.993 119.600 -0.098 0.000 2.031 391 M HA 0.588 nan 4.480 nan 0.000 0.273 391 M C -2.640 173.612 176.300 -0.080 0.000 0.904 391 M CA -3.290 51.955 55.300 -0.091 0.000 0.963 391 M CB 3.563 36.084 32.600 -0.132 0.000 1.707 391 M HN 0.328 8.559 8.290 -0.099 0.000 0.427 392 P HA 0.031 nan 4.420 nan 0.000 0.264 392 P C -0.522 176.758 177.300 -0.032 0.000 1.236 392 P CA 0.926 64.001 63.100 -0.043 0.000 0.811 392 P CB -1.235 30.447 31.700 -0.029 0.000 0.840 393 G N 3.936 112.717 108.800 -0.033 0.000 2.141 393 G HA2 -0.395 nan 3.960 nan 0.000 0.195 393 G HA3 -0.395 nan 3.960 nan 0.000 0.195 393 G C -1.267 173.619 174.900 -0.024 0.000 1.012 393 G CA 0.193 45.281 45.100 -0.020 0.000 0.696 393 G HN 0.690 8.957 8.290 -0.039 0.000 0.508 394 V N -1.344 118.540 119.914 -0.050 0.000 3.177 394 V HA 0.240 nan 4.120 nan 0.000 0.219 394 V C -0.334 175.718 176.094 -0.070 0.000 1.344 394 V CA 0.636 62.899 62.300 -0.062 0.000 1.324 394 V CB 2.106 33.846 31.823 -0.140 0.000 1.165 394 V HN -0.565 7.591 8.190 -0.058 0.000 0.510 395 L N -0.070 121.096 121.223 -0.096 0.000 2.375 395 L HA 0.461 nan 4.340 nan 0.000 0.268 395 L C -1.264 175.575 176.870 -0.052 0.000 1.058 395 L CA -1.689 53.108 54.840 -0.072 0.000 0.803 395 L CB 3.897 45.902 42.059 -0.091 0.000 1.212 395 L HN -0.102 8.061 8.230 -0.112 0.000 0.451 396 E N 1.754 121.931 120.200 -0.038 0.000 2.376 396 E HA 0.089 nan 4.350 nan 0.000 0.254 396 E C -1.358 175.213 176.600 -0.048 0.000 1.213 396 E CA -0.792 55.588 56.400 -0.034 0.000 0.945 396 E CB 1.429 31.116 29.700 -0.021 0.000 1.057 396 E HN -0.215 8.125 8.360 -0.033 0.000 0.479 397 A N 0.000 122.792 122.820 -0.047 0.000 2.254 397 A HA 0.000 nan 4.320 nan 0.000 0.244 397 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 397 A CB 0.000 18.952 19.000 -0.079 0.000 0.831 397 A HN 0.000 8.130 8.150 -0.034 0.000 0.486