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 2gp3_1_B DATA FIRST_RESID 10 DATA SEQUENCE PSARIMTFYP TMEEFRNFSR YIAYIESQGA HRAGLAKVVP PKEWKPRASY DATA SEQUENCE DDIDDLVIPA PIQQLVTGQS GLFTQYNIQK KAMTVREFRK IANSDKYCTP DATA SEQUENCE RYSEFEELER KYWKNLTFNP PIYGADVNGT LYEKHVDEWN IGRLRTILDL DATA SEQUENCE VEKESGITIE GVNTPYLYFG MWKTSFAWHT EDMDLYSINY LHFGEPKSWY DATA SEQUENCE SVPPEHGKRL ERLAKGFFPG SAQSCEAFLR HKMTLISPLM LKKYGIPFDK DATA SEQUENCE VTQEAGEFMI TFPYGYHAGF NHGFNCAEST NFATRRWIEY GKQAVLCSCR DATA SEQUENCE KDMVKISMDV FVRKFQPERY KLWKAGKDNT VIDHTLPTP 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.289 177.300 -0.018 0.000 1.155 10 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 10 P CB 0.000 31.704 31.700 0.006 0.000 0.726 11 S N -0.915 114.773 115.700 -0.021 0.000 2.588 11 S HA 0.586 5.056 4.470 0.000 0.000 0.245 11 S C 0.327 174.893 174.600 -0.057 0.000 1.021 11 S CA 0.459 58.636 58.200 -0.038 0.000 1.006 11 S CB -0.920 62.258 63.200 -0.038 0.000 0.830 11 S HN 0.710 nan 8.310 nan 0.000 0.468 12 A N 1.550 124.346 122.820 -0.040 0.000 2.812 12 A HA 0.502 4.822 4.320 0.000 0.000 0.294 12 A C 0.226 177.798 177.584 -0.020 0.000 1.014 12 A CA -0.551 51.458 52.037 -0.047 0.000 1.024 12 A CB 0.242 19.234 19.000 -0.014 0.000 1.162 12 A HN 0.397 nan 8.150 nan 0.000 0.511 13 R N -0.201 120.281 120.500 -0.029 0.000 2.668 13 R HA 0.532 4.872 4.340 0.000 0.000 0.279 13 R C -0.619 175.671 176.300 -0.018 0.000 0.976 13 R CA -0.880 55.211 56.100 -0.014 0.000 0.978 13 R CB 1.563 31.849 30.300 -0.024 0.000 1.133 13 R HN 0.399 nan 8.270 nan 0.000 0.484 14 I N 3.660 124.234 120.570 0.007 0.000 2.845 14 I HA -0.129 4.041 4.170 0.000 0.000 0.290 14 I C 0.513 176.613 176.117 -0.027 0.000 1.202 14 I CA 1.122 62.428 61.300 0.009 0.000 1.406 14 I CB 0.082 38.094 38.000 0.020 0.000 1.383 14 I HN 0.322 nan 8.210 nan 0.000 0.549 15 M N 5.566 125.152 119.600 -0.024 0.000 2.528 15 M HA 0.432 4.912 4.480 0.000 0.000 0.318 15 M C -0.129 176.079 176.300 -0.153 0.000 1.195 15 M CA -0.396 54.817 55.300 -0.145 0.000 1.000 15 M CB 1.737 34.200 32.600 -0.228 0.000 1.615 15 M HN 0.419 nan 8.290 nan 0.000 0.469 16 T N 1.488 115.847 114.554 -0.324 0.000 2.863 16 T HA 0.740 5.091 4.350 0.000 0.000 0.285 16 T C -1.205 173.254 174.700 -0.402 0.000 1.009 16 T CA -0.437 61.542 62.100 -0.203 0.000 0.989 16 T CB 0.887 69.695 68.868 -0.100 0.000 1.004 16 T HN 0.304 nan 8.240 nan 0.000 0.455 17 F N 1.167 121.101 119.950 -0.025 0.000 2.563 17 F HA 0.548 5.075 4.527 0.001 0.000 0.316 17 F C -0.849 174.903 175.800 -0.080 0.000 1.076 17 F CA -1.134 56.937 58.000 0.120 0.000 0.921 17 F CB 1.618 40.764 39.000 0.244 0.000 1.209 17 F HN 0.491 nan 8.300 nan 0.000 0.462 18 Y N 2.479 122.961 120.300 0.305 0.000 2.787 18 Y HA 0.345 4.895 4.550 0.000 0.000 0.352 18 Y C -2.238 173.717 175.900 0.092 0.000 1.027 18 Y CA -2.591 55.582 58.100 0.122 0.000 1.219 18 Y CB -0.079 38.413 38.460 0.053 0.000 1.110 18 Y HN 0.275 nan 8.280 nan 0.000 0.614 19 P HA 0.118 nan 4.420 nan 0.000 0.272 19 P C -0.053 177.145 177.300 -0.170 0.000 1.240 19 P CA -0.122 62.901 63.100 -0.129 0.000 0.791 19 P CB 1.315 32.602 31.700 -0.687 0.000 0.978 20 T N 1.691 116.159 114.554 -0.143 0.000 2.913 20 T HA 0.122 4.472 4.350 0.000 0.000 0.287 20 T C 1.313 175.939 174.700 -0.123 0.000 1.008 20 T CA -0.246 61.791 62.100 -0.104 0.000 1.067 20 T CB 0.500 69.333 68.868 -0.057 0.000 0.996 20 T HN 0.355 nan 8.240 nan 0.000 0.513 21 M N 1.732 121.278 119.600 -0.090 0.000 2.260 21 M HA -0.091 4.389 4.480 0.000 0.000 0.261 21 M C 1.799 178.114 176.300 0.025 0.000 1.066 21 M CA 1.622 56.903 55.300 -0.031 0.000 1.082 21 M CB -0.582 32.021 32.600 0.005 0.000 1.388 21 M HN 0.607 nan 8.290 nan 0.000 0.419 22 E N -0.255 119.940 120.200 -0.008 0.000 2.046 22 E HA -0.171 4.179 4.350 0.000 0.000 0.190 22 E C 1.870 178.455 176.600 -0.024 0.000 0.982 22 E CA 1.569 57.965 56.400 -0.006 0.000 0.800 22 E CB -0.321 29.370 29.700 -0.016 0.000 0.756 22 E HN 0.694 nan 8.360 nan 0.000 0.449 23 E N 0.282 120.441 120.200 -0.068 0.000 2.204 23 E HA -0.141 4.209 4.350 0.000 0.000 0.194 23 E C 1.807 178.311 176.600 -0.160 0.000 0.989 23 E CA 0.477 56.808 56.400 -0.115 0.000 0.824 23 E CB -0.175 29.416 29.700 -0.181 0.000 0.756 23 E HN 0.119 nan 8.360 nan 0.000 0.477 24 F N 1.910 121.648 119.950 -0.355 0.000 2.259 24 F HA -0.019 4.508 4.527 0.000 0.000 0.298 24 F C 2.276 178.035 175.800 -0.069 0.000 1.088 24 F CA 0.993 58.772 58.000 -0.368 0.000 1.358 24 F CB 0.047 38.727 39.000 -0.533 0.000 1.040 24 F HN -0.224 nan 8.300 nan 0.000 0.505 25 R N 0.138 120.630 120.500 -0.013 0.000 2.091 25 R HA -0.173 4.167 4.340 0.000 0.000 0.238 25 R C 0.603 176.872 176.300 -0.051 0.000 1.136 25 R CA 1.185 57.269 56.100 -0.027 0.000 0.959 25 R CB -0.413 29.898 30.300 0.018 0.000 0.856 25 R HN 0.084 nan 8.270 nan 0.000 0.437 26 N N 0.488 119.162 118.700 -0.044 0.000 2.462 26 N HA -0.056 4.685 4.740 0.000 0.000 0.242 26 N C 0.212 175.659 175.510 -0.104 0.000 1.010 26 N CA 0.001 53.014 53.050 -0.062 0.000 0.939 26 N CB 0.623 39.081 38.487 -0.048 0.000 1.127 26 N HN -0.008 nan 8.380 nan 0.000 0.509 27 F N 3.844 123.567 119.950 -0.379 0.000 2.026 27 F HA -0.245 4.283 4.527 0.001 0.000 0.296 27 F C 2.497 177.979 175.800 -0.530 0.000 1.133 27 F CA 2.318 59.901 58.000 -0.694 0.000 1.188 27 F CB -0.586 37.810 39.000 -1.006 0.000 0.968 27 F HN 0.596 nan 8.300 nan 0.000 0.476 28 S N 0.466 115.915 115.700 -0.419 0.000 2.402 28 S HA -0.318 4.153 4.470 0.000 0.000 0.233 28 S C 2.236 176.631 174.600 -0.341 0.000 1.030 28 S CA 1.452 59.398 58.200 -0.423 0.000 1.003 28 S CB -0.952 62.132 63.200 -0.195 0.000 0.813 28 S HN 0.595 nan 8.310 nan 0.000 0.477 29 R N -0.525 119.844 120.500 -0.218 0.000 2.073 29 R HA -0.076 4.264 4.340 0.000 0.000 0.229 29 R C 2.258 178.523 176.300 -0.059 0.000 1.120 29 R CA 1.275 57.311 56.100 -0.106 0.000 0.967 29 R CB -0.506 29.767 30.300 -0.045 0.000 0.862 29 R HN 0.492 nan 8.270 nan 0.000 0.436 30 Y N 1.027 121.181 120.300 -0.242 0.000 2.293 30 Y HA -0.138 4.412 4.550 0.001 0.000 0.291 30 Y C 1.948 177.714 175.900 -0.223 0.000 1.137 30 Y CA 0.990 59.004 58.100 -0.143 0.000 1.202 30 Y CB 0.020 38.455 38.460 -0.042 0.000 0.990 30 Y HN 0.054 nan 8.280 nan 0.000 0.537 31 I N -0.266 120.028 120.570 -0.460 0.000 2.226 31 I HA -0.274 3.897 4.170 0.000 0.000 0.245 31 I C 2.584 178.540 176.117 -0.269 0.000 1.100 31 I CA 1.471 62.497 61.300 -0.458 0.000 1.374 31 I CB -1.890 35.738 38.000 -0.620 0.000 1.057 31 I HN 0.246 nan 8.210 nan 0.000 0.413 32 A N 0.060 122.750 122.820 -0.217 0.000 1.933 32 A HA -0.271 4.049 4.320 0.000 0.000 0.218 32 A C 2.355 179.872 177.584 -0.111 0.000 1.175 32 A CA 1.426 53.385 52.037 -0.130 0.000 0.628 32 A CB -1.017 17.931 19.000 -0.088 0.000 0.814 32 A HN 0.480 nan 8.150 nan 0.000 0.444 33 Y N 0.329 120.478 120.300 -0.252 0.000 2.163 33 Y HA -0.137 4.414 4.550 0.000 0.000 0.288 33 Y C 1.965 177.660 175.900 -0.341 0.000 1.136 33 Y CA 1.381 59.329 58.100 -0.255 0.000 1.147 33 Y CB -0.359 37.941 38.460 -0.266 0.000 0.987 33 Y HN 0.250 nan 8.280 nan 0.000 0.509 34 I N 0.496 120.618 120.570 -0.746 0.000 2.151 34 I HA -0.352 3.819 4.170 0.000 0.000 0.243 34 I C 2.213 178.083 176.117 -0.412 0.000 1.080 34 I CA 2.066 62.835 61.300 -0.885 0.000 1.339 34 I CB -0.397 37.145 38.000 -0.763 0.000 1.039 34 I HN 0.370 nan 8.210 nan 0.000 0.409 35 E N 0.274 120.333 120.200 -0.234 0.000 2.204 35 E HA -0.184 4.166 4.350 0.000 0.000 0.195 35 E C 2.145 178.689 176.600 -0.093 0.000 0.990 35 E CA 1.565 57.891 56.400 -0.124 0.000 0.821 35 E CB -0.134 29.413 29.700 -0.256 0.000 0.750 35 E HN 0.567 nan 8.360 nan 0.000 0.477 36 S N 0.636 116.233 115.700 -0.172 0.000 2.481 36 S HA -0.061 4.409 4.470 0.000 0.000 0.231 36 S C 1.705 176.235 174.600 -0.117 0.000 0.996 36 S CA 0.458 58.591 58.200 -0.112 0.000 0.942 36 S CB 0.149 63.297 63.200 -0.087 0.000 0.768 36 S HN 0.080 nan 8.310 nan 0.000 0.520 37 Q N 0.588 120.266 119.800 -0.202 0.000 2.360 37 Q HA 0.298 4.638 4.340 0.000 0.000 0.202 37 Q C 1.451 177.444 176.000 -0.012 0.000 0.915 37 Q CA 0.620 56.355 55.803 -0.113 0.000 0.943 37 Q CB 0.078 28.750 28.738 -0.112 0.000 1.064 37 Q HN 0.772 nan 8.270 nan 0.000 0.511 38 G N 0.583 109.390 108.800 0.011 0.000 2.179 38 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 38 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 38 G C 1.100 175.901 174.900 -0.166 0.000 0.977 38 G CA 0.661 45.728 45.100 -0.054 0.000 0.641 38 G HN 0.490 nan 8.290 nan 0.000 0.533 39 A N 0.843 123.643 122.820 -0.032 0.000 2.032 39 A HA -0.096 4.225 4.320 0.000 0.000 0.221 39 A C 2.015 179.281 177.584 -0.529 0.000 1.165 39 A CA 2.300 54.288 52.037 -0.082 0.000 0.645 39 A CB -0.789 18.321 19.000 0.183 0.000 0.807 39 A HN 1.281 nan 8.150 nan 0.000 0.453 40 H N -0.797 117.749 119.070 -0.873 0.000 2.491 40 H HA 0.012 4.569 4.556 0.001 0.000 0.290 40 H C 1.764 176.721 175.328 -0.618 0.000 1.050 40 H CA 1.174 56.376 56.048 -1.409 0.000 1.309 40 H CB -0.531 28.708 29.762 -0.873 0.000 1.392 40 H HN 0.532 nan 8.280 nan 0.000 0.554 41 R N 0.729 120.702 120.500 -0.878 0.000 2.159 41 R HA 0.011 4.351 4.340 0.000 0.000 0.237 41 R C 2.228 178.386 176.300 -0.237 0.000 1.131 41 R CA 1.116 56.911 56.100 -0.509 0.000 0.982 41 R CB -0.097 29.941 30.300 -0.437 0.000 0.868 41 R HN 0.429 nan 8.270 nan 0.000 0.453 42 A N -0.276 122.425 122.820 -0.198 0.000 2.178 42 A HA 0.235 4.555 4.320 0.000 0.000 0.211 42 A C 1.616 179.225 177.584 0.041 0.000 1.157 42 A CA 0.804 52.818 52.037 -0.039 0.000 0.780 42 A CB 0.080 19.074 19.000 -0.010 0.000 0.828 42 A HN 0.426 nan 8.150 nan 0.000 0.476 43 G N -1.665 107.134 108.800 -0.003 0.000 2.234 43 G HA2 -0.214 3.747 3.960 0.000 0.000 0.260 43 G HA3 -0.214 3.747 3.960 0.000 0.000 0.260 43 G C 0.078 175.174 174.900 0.326 0.000 0.987 43 G CA 0.511 45.702 45.100 0.152 0.000 0.625 43 G HN 0.916 nan 8.290 nan 0.000 0.532 44 L N -0.196 121.195 121.223 0.280 0.000 2.472 44 L HA 0.744 5.085 4.340 0.000 0.000 0.260 44 L C -0.805 176.211 176.870 0.242 0.000 0.963 44 L CA -0.277 54.706 54.840 0.238 0.000 0.829 44 L CB 2.038 44.157 42.059 0.100 0.000 1.348 44 L HN 0.809 nan 8.230 nan 0.000 0.408 45 A N 3.875 126.852 122.820 0.261 0.000 2.572 45 A HA 0.618 4.938 4.320 0.000 0.000 0.295 45 A C -1.759 175.898 177.584 0.121 0.000 1.072 45 A CA -0.686 51.508 52.037 0.262 0.000 0.691 45 A CB 2.299 21.604 19.000 0.507 0.000 1.291 45 A HN 0.624 nan 8.150 nan 0.000 0.404 46 K N 1.153 121.622 120.400 0.115 0.000 2.164 46 K HA 0.723 5.043 4.320 0.000 0.000 0.258 46 K C -1.701 175.000 176.600 0.168 0.000 0.951 46 K CA -0.416 55.899 56.287 0.047 0.000 0.844 46 K CB 1.709 34.168 32.500 -0.069 0.000 1.099 46 K HN 0.452 nan 8.250 nan 0.000 0.435 47 V N 4.207 124.220 119.914 0.166 0.000 2.525 47 V HA 0.251 4.371 4.120 0.000 0.000 0.299 47 V C -0.762 175.346 176.094 0.025 0.000 1.034 47 V CA -0.972 61.425 62.300 0.163 0.000 0.863 47 V CB 1.803 33.786 31.823 0.266 0.000 0.999 47 V HN 0.559 nan 8.190 nan 0.000 0.423 48 V N 7.706 127.500 119.914 -0.200 0.000 2.383 48 V HA 0.346 4.467 4.120 0.000 0.000 0.275 48 V C -2.175 173.757 176.094 -0.270 0.000 1.036 48 V CA -1.922 60.238 62.300 -0.232 0.000 0.889 48 V CB 1.498 33.044 31.823 -0.462 0.000 0.985 48 V HN 0.714 nan 8.190 nan 0.000 0.459 49 P HA 0.180 nan 4.420 nan 0.000 0.269 49 P C -2.523 174.484 177.300 -0.488 0.000 1.209 49 P CA -1.248 61.427 63.100 -0.708 0.000 0.776 49 P CB -0.209 31.296 31.700 -0.325 0.000 0.876 50 P HA 0.022 nan 4.420 nan 0.000 0.267 50 P C 0.440 177.680 177.300 -0.100 0.000 1.205 50 P CA 0.090 63.007 63.100 -0.304 0.000 0.765 50 P CB 0.782 32.279 31.700 -0.337 0.000 0.828 51 K N 2.397 122.784 120.400 -0.021 0.000 2.137 51 K HA -0.239 4.081 4.320 0.000 0.000 0.216 51 K C 0.953 177.589 176.600 0.061 0.000 1.052 51 K CA 2.233 58.539 56.287 0.033 0.000 0.939 51 K CB -0.570 31.946 32.500 0.027 0.000 0.724 51 K HN 0.568 nan 8.250 nan 0.000 0.465 52 E N -0.584 119.650 120.200 0.056 0.000 2.322 52 E HA 0.013 4.363 4.350 0.000 0.000 0.195 52 E C -0.715 175.975 176.600 0.151 0.000 1.198 52 E CA 0.155 56.602 56.400 0.077 0.000 1.132 52 E CB -0.522 29.215 29.700 0.061 0.000 1.213 52 E HN 0.333 nan 8.360 nan 0.000 0.450 53 W N 1.855 123.121 121.300 -0.057 0.000 2.883 53 W HA 0.407 5.068 4.660 0.001 0.000 0.335 53 W C -1.286 175.228 176.519 -0.008 0.000 1.083 53 W CA -0.899 56.424 57.345 -0.037 0.000 1.233 53 W CB 1.309 30.703 29.460 -0.110 0.000 1.412 53 W HN -0.101 nan 8.180 nan 0.000 0.490 54 K N 5.244 125.078 120.400 -0.943 0.000 2.557 54 K HA 0.357 4.677 4.320 0.000 0.000 0.257 54 K C -2.571 173.271 176.600 -1.264 0.000 0.933 54 K CA -1.391 54.309 56.287 -0.979 0.000 0.820 54 K CB 2.543 34.835 32.500 -0.347 0.000 1.330 54 K HN 0.181 nan 8.250 nan 0.000 0.432 55 P HA -0.113 nan 4.420 nan 0.000 0.222 55 P C -0.372 176.590 177.300 -0.563 0.000 1.153 55 P CA 0.796 63.298 63.100 -0.997 0.000 0.798 55 P CB 0.511 31.336 31.700 -1.460 0.000 0.796 56 R N -1.522 118.714 120.500 -0.439 0.000 2.698 56 R HA 0.571 4.911 4.340 0.000 0.000 0.275 56 R C 0.736 176.826 176.300 -0.350 0.000 1.001 56 R CA -0.214 55.656 56.100 -0.384 0.000 0.896 56 R CB 1.418 31.397 30.300 -0.535 0.000 1.218 56 R HN -0.219 nan 8.270 nan 0.000 0.462 57 A N 1.688 124.357 122.820 -0.253 0.000 1.858 57 A HA 0.006 4.326 4.320 0.000 0.000 0.216 57 A C 0.407 177.859 177.584 -0.221 0.000 1.190 57 A CA 1.728 53.656 52.037 -0.181 0.000 0.617 57 A CB -0.296 18.636 19.000 -0.113 0.000 0.827 57 A HN 0.777 nan 8.150 nan 0.000 0.443 58 S N -3.517 111.994 115.700 -0.314 0.000 2.547 58 S HA 0.577 5.047 4.470 0.000 0.000 0.270 58 S C -0.886 173.477 174.600 -0.396 0.000 1.150 58 S CA -0.583 57.449 58.200 -0.280 0.000 0.850 58 S CB 0.467 63.600 63.200 -0.112 0.000 1.118 58 S HN 0.264 nan 8.310 nan 0.000 0.461 59 Y N 1.008 121.274 120.300 -0.057 0.000 2.801 59 Y HA 0.348 4.899 4.550 0.000 0.000 0.318 59 Y C 0.834 176.678 175.900 -0.094 0.000 1.073 59 Y CA -0.711 57.350 58.100 -0.066 0.000 1.360 59 Y CB 0.013 38.379 38.460 -0.156 0.000 1.220 59 Y HN 0.634 nan 8.280 nan 0.000 0.536 60 D N -0.217 120.196 120.400 0.020 0.000 2.271 60 D HA -0.092 4.548 4.640 0.000 0.000 0.206 60 D C 0.233 176.548 176.300 0.024 0.000 0.967 60 D CA 0.950 54.957 54.000 0.011 0.000 0.867 60 D CB 0.284 41.080 40.800 -0.007 0.000 0.960 60 D HN 0.278 nan 8.370 nan 0.000 0.509 61 D N 0.387 120.801 120.400 0.022 0.000 2.500 61 D HA 0.256 4.897 4.640 0.000 0.000 0.219 61 D C 0.537 176.875 176.300 0.064 0.000 1.137 61 D CA -0.194 53.823 54.000 0.029 0.000 0.946 61 D CB -0.082 40.722 40.800 0.008 0.000 1.022 61 D HN 0.072 nan 8.370 nan 0.000 0.518 62 I N 1.248 121.869 120.570 0.085 0.000 5.275 62 I HA -0.123 4.047 4.170 0.000 0.000 0.387 62 I C 0.811 176.990 176.117 0.103 0.000 1.037 62 I CA 0.040 61.416 61.300 0.126 0.000 1.615 62 I CB 0.406 38.546 38.000 0.233 0.000 2.342 62 I HN 0.183 nan 8.210 nan 0.000 0.760 63 D N 0.820 121.271 120.400 0.085 0.000 2.411 63 D HA -0.199 4.441 4.640 0.000 0.000 0.226 63 D C 0.647 176.961 176.300 0.024 0.000 0.988 63 D CA 0.990 55.025 54.000 0.060 0.000 0.938 63 D CB -0.164 40.665 40.800 0.048 0.000 0.883 63 D HN 0.372 nan 8.370 nan 0.000 0.525 64 D N -0.246 120.169 120.400 0.025 0.000 2.367 64 D HA 0.080 4.720 4.640 0.000 0.000 0.207 64 D C 0.609 176.909 176.300 0.001 0.000 1.034 64 D CA -0.427 53.579 54.000 0.011 0.000 0.861 64 D CB 0.159 40.969 40.800 0.016 0.000 0.943 64 D HN 0.104 nan 8.370 nan 0.000 0.515 65 L N 1.458 122.684 121.223 0.005 0.000 2.543 65 L HA 0.048 4.388 4.340 0.000 0.000 0.285 65 L C -0.490 176.346 176.870 -0.057 0.000 1.236 65 L CA 0.151 54.990 54.840 -0.002 0.000 0.871 65 L CB 0.604 42.687 42.059 0.039 0.000 1.121 65 L HN -0.225 nan 8.230 nan 0.000 0.501 66 V N 7.090 126.982 119.914 -0.037 0.000 2.407 66 V HA 0.303 4.423 4.120 0.000 0.000 0.278 66 V C 0.445 176.495 176.094 -0.073 0.000 1.037 66 V CA -0.341 61.927 62.300 -0.053 0.000 0.900 66 V CB 1.131 32.939 31.823 -0.025 0.000 0.983 66 V HN 0.595 nan 8.190 nan 0.000 0.459 67 I N 8.239 128.741 120.570 -0.112 0.000 2.316 67 I HA 0.237 4.407 4.170 0.000 0.000 0.286 67 I C -0.991 175.077 176.117 -0.082 0.000 1.107 67 I CA -1.555 59.670 61.300 -0.124 0.000 1.219 67 I CB 1.507 39.385 38.000 -0.203 0.000 1.455 67 I HN 0.512 nan 8.210 nan 0.000 0.498 68 P HA -0.149 nan 4.420 nan 0.000 0.219 68 P C 0.550 177.819 177.300 -0.050 0.000 1.146 68 P CA 1.025 64.095 63.100 -0.050 0.000 0.808 68 P CB 0.457 32.130 31.700 -0.045 0.000 0.779 69 A N 0.261 123.035 122.820 -0.077 0.000 3.297 69 A HA 0.448 4.768 4.320 0.000 0.000 0.304 69 A C -2.449 175.093 177.584 -0.070 0.000 0.963 69 A CA -1.509 50.487 52.037 -0.067 0.000 0.935 69 A CB 0.034 18.986 19.000 -0.081 0.000 1.093 69 A HN 0.070 nan 8.150 nan 0.000 0.480 70 P HA 0.261 nan 4.420 nan 0.000 0.268 70 P C -0.506 176.808 177.300 0.024 0.000 1.208 70 P CA 0.421 63.520 63.100 -0.002 0.000 0.777 70 P CB 1.081 32.818 31.700 0.062 0.000 0.875 71 I N 1.155 121.762 120.570 0.063 0.000 2.499 71 I HA 0.241 4.411 4.170 0.000 0.000 0.288 71 I C 0.349 176.534 176.117 0.114 0.000 1.048 71 I CA -0.730 60.617 61.300 0.078 0.000 1.062 71 I CB 2.233 40.274 38.000 0.067 0.000 1.238 71 I HN 0.316 nan 8.210 nan 0.000 0.426 72 Q N 6.131 125.981 119.800 0.084 0.000 2.274 72 Q HA 0.307 4.647 4.340 0.000 0.000 0.256 72 Q C -1.014 175.028 176.000 0.071 0.000 0.927 72 Q CA -0.564 55.279 55.803 0.067 0.000 0.939 72 Q CB 1.045 29.814 28.738 0.052 0.000 1.201 72 Q HN 0.514 nan 8.270 nan 0.000 0.426 73 Q N 4.387 124.219 119.800 0.054 0.000 2.421 73 Q HA 0.284 4.625 4.340 0.000 0.000 0.242 73 Q C -0.832 175.183 176.000 0.025 0.000 1.024 73 Q CA -0.163 55.667 55.803 0.045 0.000 0.891 73 Q CB 0.860 29.607 28.738 0.015 0.000 1.222 73 Q HN 0.557 nan 8.270 nan 0.000 0.483 74 L N 3.344 124.613 121.223 0.076 0.000 2.265 74 L HA 0.369 4.710 4.340 0.000 0.000 0.288 74 L C -0.524 176.417 176.870 0.119 0.000 1.058 74 L CA -0.700 54.189 54.840 0.082 0.000 0.809 74 L CB 1.074 43.194 42.059 0.102 0.000 1.179 74 L HN 0.311 nan 8.230 nan 0.000 0.429 75 V N 2.518 122.454 119.914 0.035 0.000 2.459 75 V HA 0.486 4.606 4.120 0.000 0.000 0.295 75 V C 0.078 176.226 176.094 0.090 0.000 1.029 75 V CA -0.467 61.854 62.300 0.035 0.000 0.874 75 V CB 1.852 33.572 31.823 -0.172 0.000 0.985 75 V HN 0.749 nan 8.190 nan 0.000 0.438 76 T N 2.745 117.434 114.554 0.226 0.000 2.893 76 T HA 0.888 5.238 4.350 0.000 0.000 0.291 76 T C -0.210 174.685 174.700 0.326 0.000 1.028 76 T CA 0.445 62.683 62.100 0.230 0.000 0.995 76 T CB 1.538 70.536 68.868 0.217 0.000 1.051 76 T HN 1.534 nan 8.240 nan 0.000 0.470 77 G N 2.345 111.291 108.800 0.243 0.000 2.368 77 G HA2 0.462 4.422 3.960 0.000 0.000 0.302 77 G HA3 0.462 4.422 3.960 0.000 0.000 0.302 77 G C -1.949 172.872 174.900 -0.132 0.000 1.329 77 G CA -0.205 44.900 45.100 0.008 0.000 0.935 77 G HN 1.005 nan 8.290 nan 0.000 0.590 78 Q N -1.662 117.836 119.800 -0.503 0.000 2.522 78 Q HA 0.607 4.947 4.340 0.000 0.000 0.285 78 Q C 0.018 175.740 176.000 -0.463 0.000 0.982 78 Q CA -0.273 55.338 55.803 -0.320 0.000 0.805 78 Q CB 1.493 30.148 28.738 -0.139 0.000 1.457 78 Q HN 2.428 nan 8.270 nan 0.000 0.394 79 S N -0.629 114.940 115.700 -0.218 0.000 3.292 79 S HA -0.174 4.296 4.470 0.000 0.000 0.360 79 S C 1.071 175.497 174.600 -0.290 0.000 0.930 79 S CA 1.175 59.270 58.200 -0.175 0.000 1.317 79 S CB -2.317 60.798 63.200 -0.142 0.000 0.920 79 S HN 2.317 nan 8.310 nan 0.000 0.540 80 G N 0.537 109.200 108.800 -0.228 0.000 2.267 80 G HA2 -0.288 3.673 3.960 0.000 0.000 0.257 80 G HA3 -0.288 3.673 3.960 0.000 0.000 0.257 80 G C 0.013 174.700 174.900 -0.355 0.000 0.998 80 G CA 0.328 45.305 45.100 -0.206 0.000 0.620 80 G HN 1.172 nan 8.290 nan 0.000 0.529 81 L N 0.204 120.953 121.223 -0.790 0.000 2.333 81 L HA 0.819 5.160 4.340 0.000 0.000 0.280 81 L C -0.471 175.940 176.870 -0.765 0.000 1.004 81 L CA -0.998 53.511 54.840 -0.552 0.000 0.820 81 L CB 1.283 42.990 42.059 -0.586 0.000 1.247 81 L HN 0.063 nan 8.230 nan 0.000 0.416 82 F N -0.167 119.900 119.950 0.195 0.000 2.626 82 F HA 0.593 5.121 4.527 0.000 0.000 0.311 82 F C 0.002 175.888 175.800 0.142 0.000 1.088 82 F CA -0.762 57.331 58.000 0.156 0.000 0.949 82 F CB 2.371 41.417 39.000 0.077 0.000 1.322 82 F HN 0.146 nan 8.300 nan 0.000 0.461 83 T N 0.987 115.719 114.554 0.296 0.000 2.824 83 T HA 0.361 4.711 4.350 0.000 0.000 0.282 83 T C -1.200 173.516 174.700 0.027 0.000 0.993 83 T CA -0.713 61.424 62.100 0.062 0.000 0.967 83 T CB 1.661 70.545 68.868 0.027 0.000 0.960 83 T HN 0.563 nan 8.240 nan 0.000 0.441 84 Q N 2.641 122.377 119.800 -0.106 0.000 2.325 84 Q HA 0.431 4.771 4.340 0.000 0.000 0.262 84 Q C -1.578 174.311 176.000 -0.186 0.000 0.968 84 Q CA -0.676 55.093 55.803 -0.056 0.000 0.877 84 Q CB 0.735 29.461 28.738 -0.020 0.000 1.253 84 Q HN 0.633 nan 8.270 nan 0.000 0.448 85 Y N 2.133 122.456 120.300 0.038 0.000 2.342 85 Y HA 0.335 4.886 4.550 0.001 0.000 0.334 85 Y C 0.047 175.967 175.900 0.033 0.000 1.067 85 Y CA -0.877 57.245 58.100 0.036 0.000 1.128 85 Y CB 1.327 39.807 38.460 0.033 0.000 1.200 85 Y HN 0.528 nan 8.280 nan 0.000 0.464 86 N N 4.474 123.264 118.700 0.150 0.000 2.527 86 N HA 0.295 5.035 4.740 0.000 0.000 0.236 86 N C -0.865 174.704 175.510 0.098 0.000 0.999 86 N CA -0.172 52.942 53.050 0.107 0.000 0.935 86 N CB 1.142 39.674 38.487 0.074 0.000 1.132 86 N HN 0.594 nan 8.380 nan 0.000 0.511 87 I N 1.644 122.269 120.570 0.091 0.000 2.363 87 I HA 0.018 4.188 4.170 0.000 0.000 0.292 87 I C 1.049 177.199 176.117 0.055 0.000 1.075 87 I CA -0.208 61.133 61.300 0.068 0.000 1.333 87 I CB 0.559 38.595 38.000 0.060 0.000 1.415 87 I HN 0.245 nan 8.210 nan 0.000 0.502 88 Q N 7.176 127.002 119.800 0.043 0.000 2.281 88 Q HA 0.070 4.410 4.340 0.000 0.000 0.267 88 Q C 0.147 176.165 176.000 0.030 0.000 1.053 88 Q CA -0.189 55.632 55.803 0.030 0.000 0.905 88 Q CB 0.811 29.559 28.738 0.018 0.000 1.195 88 Q HN 0.488 nan 8.270 nan 0.000 0.398 89 K N 3.016 123.437 120.400 0.035 0.000 3.044 89 K HA 0.259 4.580 4.320 0.000 0.000 0.336 89 K C -0.115 176.501 176.600 0.026 0.000 1.014 89 K CA 0.105 56.414 56.287 0.037 0.000 1.380 89 K CB 0.094 32.624 32.500 0.050 0.000 1.480 89 K HN 0.550 nan 8.250 nan 0.000 0.595 90 K N -1.076 119.341 120.400 0.028 0.000 2.512 90 K HA 0.461 4.782 4.320 0.000 0.000 0.263 90 K C -1.514 175.095 176.600 0.015 0.000 0.966 90 K CA -0.570 55.727 56.287 0.018 0.000 0.851 90 K CB 1.790 34.301 32.500 0.019 0.000 1.395 90 K HN 0.554 nan 8.250 nan 0.000 0.440 91 A N 2.585 125.408 122.820 0.005 0.000 2.583 91 A HA -0.003 4.317 4.320 0.000 0.000 0.254 91 A C -0.219 177.370 177.584 0.007 0.000 0.960 91 A CA 1.357 53.394 52.037 -0.001 0.000 0.904 91 A CB -0.459 18.540 19.000 -0.000 0.000 0.827 91 A HN 0.767 nan 8.150 nan 0.000 0.450 92 M N 2.454 122.052 119.600 -0.003 0.000 2.414 92 M HA 0.432 4.912 4.480 0.000 0.000 0.287 92 M C -0.347 175.942 176.300 -0.018 0.000 1.181 92 M CA -0.251 55.056 55.300 0.012 0.000 0.933 92 M CB 2.158 34.788 32.600 0.051 0.000 1.732 92 M HN 0.883 nan 8.290 nan 0.000 0.486 93 T N 1.348 115.899 114.554 -0.005 0.000 2.918 93 T HA 0.411 4.761 4.350 0.000 0.000 0.283 93 T C 0.968 175.646 174.700 -0.036 0.000 1.001 93 T CA -0.557 61.524 62.100 -0.031 0.000 1.041 93 T CB 1.205 70.067 68.868 -0.010 0.000 1.028 93 T HN 0.529 nan 8.240 nan 0.000 0.511 94 V N 4.073 123.923 119.914 -0.106 0.000 2.392 94 V HA -0.105 4.015 4.120 0.000 0.000 0.249 94 V C 2.767 178.896 176.094 0.059 0.000 1.059 94 V CA 2.082 64.311 62.300 -0.118 0.000 1.051 94 V CB -0.745 30.961 31.823 -0.195 0.000 0.658 94 V HN 0.804 nan 8.190 nan 0.000 0.455 95 R N 0.008 120.526 120.500 0.031 0.000 2.081 95 R HA -0.195 4.145 4.340 0.000 0.000 0.235 95 R C 2.320 178.633 176.300 0.022 0.000 1.131 95 R CA 1.950 58.064 56.100 0.023 0.000 0.960 95 R CB -0.174 30.131 30.300 0.009 0.000 0.856 95 R HN 0.634 nan 8.270 nan 0.000 0.436 96 E N -0.614 119.610 120.200 0.041 0.000 2.110 96 E HA -0.217 4.134 4.350 0.000 0.000 0.193 96 E C 1.704 178.342 176.600 0.062 0.000 0.988 96 E CA 1.199 57.624 56.400 0.042 0.000 0.804 96 E CB -0.182 29.549 29.700 0.051 0.000 0.745 96 E HN 0.293 nan 8.360 nan 0.000 0.458 97 F N 2.378 122.318 119.950 -0.016 0.000 2.084 97 F HA -0.179 4.348 4.527 0.000 0.000 0.296 97 F C 2.549 178.365 175.800 0.026 0.000 1.111 97 F CA 1.979 59.998 58.000 0.032 0.000 1.224 97 F CB -0.106 38.927 39.000 0.056 0.000 0.991 97 F HN -0.180 nan 8.300 nan 0.000 0.471 98 R N 0.659 121.164 120.500 0.008 0.000 2.105 98 R HA -0.173 4.167 4.340 0.000 0.000 0.239 98 R C 1.967 178.049 176.300 -0.363 0.000 1.135 98 R CA 1.973 57.778 56.100 -0.492 0.000 0.967 98 R CB -0.770 29.050 30.300 -0.800 0.000 0.861 98 R HN 0.236 nan 8.270 nan 0.000 0.442 99 K N 0.572 120.854 120.400 -0.197 0.000 2.057 99 K HA -0.050 4.270 4.320 0.000 0.000 0.207 99 K C 2.150 178.690 176.600 -0.100 0.000 1.049 99 K CA 1.809 58.020 56.287 -0.127 0.000 0.931 99 K CB -0.156 32.303 32.500 -0.068 0.000 0.714 99 K HN 0.278 nan 8.250 nan 0.000 0.440 100 I N 0.883 121.379 120.570 -0.123 0.000 2.286 100 I HA -0.194 3.976 4.170 0.000 0.000 0.245 100 I C 2.473 178.550 176.117 -0.066 0.000 1.104 100 I CA 0.789 62.056 61.300 -0.055 0.000 1.397 100 I CB -0.423 37.507 38.000 -0.116 0.000 1.072 100 I HN 0.100 nan 8.210 nan 0.000 0.417 101 A N 0.889 123.539 122.820 -0.283 0.000 2.024 101 A HA -0.177 4.143 4.320 0.000 0.000 0.220 101 A C 1.946 179.539 177.584 0.016 0.000 1.164 101 A CA 1.708 53.642 52.037 -0.171 0.000 0.643 101 A CB -0.467 18.440 19.000 -0.155 0.000 0.806 101 A HN 0.462 nan 8.150 nan 0.000 0.451 102 N N -0.110 118.566 118.700 -0.039 0.000 2.322 102 N HA 0.004 4.745 4.740 0.000 0.000 0.181 102 N C 0.503 176.028 175.510 0.026 0.000 1.088 102 N CA 0.749 53.801 53.050 0.003 0.000 0.885 102 N CB 0.010 38.461 38.487 -0.060 0.000 1.013 102 N HN 0.502 nan 8.380 nan 0.000 0.472 103 S N 1.240 116.958 115.700 0.030 0.000 2.702 103 S HA -0.095 4.375 4.470 0.000 0.000 0.314 103 S C 0.809 175.421 174.600 0.021 0.000 1.244 103 S CA -0.187 58.026 58.200 0.021 0.000 1.058 103 S CB 0.677 63.899 63.200 0.036 0.000 0.783 103 S HN 0.085 nan 8.310 nan 0.000 0.503 104 D N 2.281 122.677 120.400 -0.006 0.000 2.397 104 D HA -0.164 4.476 4.640 0.000 0.000 0.219 104 D C 1.619 177.904 176.300 -0.025 0.000 0.975 104 D CA 1.603 55.598 54.000 -0.007 0.000 0.940 104 D CB -0.024 40.764 40.800 -0.019 0.000 0.884 104 D HN 0.893 nan 8.370 nan 0.000 0.505 105 K N -1.817 118.528 120.400 -0.091 0.000 2.358 105 K HA 0.060 4.380 4.320 0.000 0.000 0.200 105 K C 0.421 176.882 176.600 -0.232 0.000 1.030 105 K CA 0.138 56.308 56.287 -0.196 0.000 1.097 105 K CB 0.145 32.438 32.500 -0.344 0.000 0.862 105 K HN 0.242 nan 8.250 nan 0.000 0.534 106 Y N -0.406 119.936 120.300 0.070 0.000 2.666 106 Y HA 0.214 4.765 4.550 0.000 0.000 0.260 106 Y C 0.502 176.501 175.900 0.164 0.000 1.089 106 Y CA -1.274 56.887 58.100 0.101 0.000 1.246 106 Y CB 0.992 39.472 38.460 0.033 0.000 1.353 106 Y HN 0.194 nan 8.280 nan 0.000 0.558 107 C N 1.697 121.155 119.300 0.264 0.000 2.500 107 C HA 0.407 4.867 4.460 0.000 0.000 0.367 107 C C 1.111 176.200 174.990 0.164 0.000 1.283 107 C CA 0.056 59.196 59.018 0.203 0.000 2.456 107 C CB 0.326 28.131 27.740 0.107 0.000 2.457 107 C HN 0.330 nan 8.230 nan 0.000 0.632 108 T N 5.722 120.301 114.554 0.042 0.000 2.906 108 T HA 0.311 4.662 4.350 0.000 0.000 0.320 108 T C -2.060 172.472 174.700 -0.281 0.000 1.088 108 T CA 0.001 61.908 62.100 -0.322 0.000 1.120 108 T CB 0.321 69.063 68.868 -0.210 0.000 1.000 108 T HN 0.796 nan 8.240 nan 0.000 0.550 109 P HA 0.512 nan 4.420 nan 0.000 0.309 109 P C -1.191 176.049 177.300 -0.100 0.000 1.302 109 P CA -1.083 61.887 63.100 -0.217 0.000 0.835 109 P CB 1.027 32.593 31.700 -0.223 0.000 1.324 110 R N 0.312 120.779 120.500 -0.056 0.000 2.522 110 R HA 0.316 4.657 4.340 0.000 0.000 0.284 110 R C -0.287 176.034 176.300 0.035 0.000 1.032 110 R CA 0.505 56.579 56.100 -0.042 0.000 1.049 110 R CB -1.160 29.119 30.300 -0.035 0.000 0.956 110 R HN 0.575 nan 8.270 nan 0.000 0.422 111 Y N -1.429 118.825 120.300 -0.076 0.000 2.436 111 Y HA 0.407 4.957 4.550 0.000 0.000 0.327 111 Y C 0.134 176.028 175.900 -0.010 0.000 1.138 111 Y CA -1.018 57.048 58.100 -0.056 0.000 1.042 111 Y CB 1.248 39.647 38.460 -0.101 0.000 1.302 111 Y HN 0.473 nan 8.280 nan 0.000 0.439 112 S N 2.404 118.171 115.700 0.112 0.000 2.309 112 S HA 0.133 4.603 4.470 0.000 0.000 0.206 112 S C 0.117 174.835 174.600 0.197 0.000 1.028 112 S CA 1.020 59.250 58.200 0.051 0.000 0.972 112 S CB -0.317 62.926 63.200 0.072 0.000 0.961 112 S HN 0.819 nan 8.310 nan 0.000 0.449 113 E N -0.024 120.350 120.200 0.290 0.000 2.232 113 E HA 0.299 4.649 4.350 0.000 0.000 0.265 113 E C 0.333 177.175 176.600 0.404 0.000 1.001 113 E CA -0.515 56.087 56.400 0.337 0.000 0.870 113 E CB 0.482 30.323 29.700 0.235 0.000 1.175 113 E HN 0.424 nan 8.360 nan 0.000 0.407 114 F N 1.515 121.610 119.950 0.241 0.000 2.126 114 F HA -0.225 4.303 4.527 0.000 0.000 0.299 114 F C 2.089 177.960 175.800 0.118 0.000 1.096 114 F CA 1.997 60.068 58.000 0.119 0.000 1.255 114 F CB 0.061 39.155 39.000 0.156 0.000 0.997 114 F HN 0.658 nan 8.300 nan 0.000 0.479 115 E N 0.134 120.429 120.200 0.158 0.000 2.169 115 E HA -0.365 3.985 4.350 0.000 0.000 0.202 115 E C 2.200 178.770 176.600 -0.050 0.000 1.016 115 E CA 1.884 58.321 56.400 0.061 0.000 0.817 115 E CB -0.334 29.479 29.700 0.188 0.000 0.736 115 E HN 0.760 nan 8.360 nan 0.000 0.462 116 E N -0.108 120.094 120.200 0.003 0.000 2.112 116 E HA -0.136 4.215 4.350 0.000 0.000 0.190 116 E C 2.248 178.801 176.600 -0.079 0.000 0.979 116 E CA 0.297 56.708 56.400 0.018 0.000 0.814 116 E CB -0.059 29.704 29.700 0.106 0.000 0.762 116 E HN 0.272 nan 8.360 nan 0.000 0.460 117 L N 1.542 122.608 121.223 -0.262 0.000 2.083 117 L HA -0.165 4.175 4.340 0.000 0.000 0.209 117 L C 2.322 179.012 176.870 -0.301 0.000 1.083 117 L CA 1.975 56.548 54.840 -0.446 0.000 0.752 117 L CB -0.640 40.813 42.059 -1.010 0.000 0.899 117 L HN 0.347 nan 8.230 nan 0.000 0.433 118 E N -0.138 119.799 120.200 -0.438 0.000 2.110 118 E HA -0.264 4.086 4.350 0.000 0.000 0.193 118 E C 2.224 178.883 176.600 0.099 0.000 0.988 118 E CA 1.084 57.360 56.400 -0.208 0.000 0.804 118 E CB 0.031 29.494 29.700 -0.395 0.000 0.745 118 E HN 0.423 nan 8.360 nan 0.000 0.458 119 R N 0.218 120.761 120.500 0.071 0.000 2.075 119 R HA -0.055 4.285 4.340 0.000 0.000 0.232 119 R C 2.478 178.846 176.300 0.114 0.000 1.126 119 R CA 1.444 57.636 56.100 0.152 0.000 0.963 119 R CB -0.016 30.349 30.300 0.107 0.000 0.858 119 R HN 0.069 nan 8.270 nan 0.000 0.435 120 K N -0.445 120.005 120.400 0.084 0.000 2.097 120 K HA -0.213 4.108 4.320 0.000 0.000 0.206 120 K C 1.939 178.571 176.600 0.054 0.000 1.049 120 K CA 1.420 57.791 56.287 0.140 0.000 0.933 120 K CB -0.235 32.397 32.500 0.220 0.000 0.717 120 K HN 0.202 nan 8.250 nan 0.000 0.442 121 Y N 0.080 120.254 120.300 -0.210 0.000 2.114 121 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 121 Y C 1.616 177.060 175.900 -0.761 0.000 1.143 121 Y CA 1.591 59.248 58.100 -0.739 0.000 1.135 121 Y CB -0.458 37.151 38.460 -1.419 0.000 0.980 121 Y HN 0.071 nan 8.280 nan 0.000 0.499 122 W N 0.798 121.882 121.300 -0.361 0.000 2.595 122 W HA -0.012 4.649 4.660 0.001 0.000 0.257 122 W C 2.476 178.797 176.519 -0.329 0.000 1.267 122 W CA 1.070 58.189 57.345 -0.376 0.000 1.300 122 W CB -0.029 29.395 29.460 -0.060 0.000 1.120 122 W HN -0.017 nan 8.180 nan 0.000 0.618 123 K N 0.022 120.377 120.400 -0.076 0.000 2.262 123 K HA -0.012 4.308 4.320 0.000 0.000 0.200 123 K C 1.041 177.553 176.600 -0.147 0.000 1.049 123 K CA 0.849 57.123 56.287 -0.022 0.000 0.979 123 K CB 0.031 32.580 32.500 0.081 0.000 0.773 123 K HN 0.045 nan 8.250 nan 0.000 0.474 124 N N 1.258 119.780 118.700 -0.296 0.000 2.187 124 N HA 0.013 4.753 4.740 0.000 0.000 0.212 124 N C 1.485 176.564 175.510 -0.718 0.000 1.152 124 N CA 0.080 52.937 53.050 -0.322 0.000 0.872 124 N CB 0.597 39.094 38.487 0.017 0.000 1.025 124 N HN 0.245 nan 8.380 nan 0.000 0.514 125 L N -0.118 120.502 121.223 -1.006 0.000 2.349 125 L HA -0.012 4.328 4.340 0.000 0.000 0.220 125 L C 1.730 178.112 176.870 -0.812 0.000 1.130 125 L CA 1.474 55.655 54.840 -1.098 0.000 0.791 125 L CB -1.098 40.048 42.059 -1.523 0.000 0.918 125 L HN -0.035 nan 8.230 nan 0.000 0.444 126 T N -3.397 110.619 114.554 -0.896 0.000 3.129 126 T HA 0.254 4.604 4.350 0.000 0.000 0.251 126 T C 0.328 174.742 174.700 -0.475 0.000 1.117 126 T CA -0.338 61.370 62.100 -0.653 0.000 1.034 126 T CB -0.604 67.918 68.868 -0.576 0.000 0.968 126 T HN 0.306 nan 8.240 nan 0.000 0.526 127 F N 1.295 121.144 119.950 -0.168 0.000 2.492 127 F HA 0.480 5.007 4.527 0.000 0.000 0.327 127 F C 0.807 176.558 175.800 -0.083 0.000 1.079 127 F CA -1.510 56.431 58.000 -0.098 0.000 0.967 127 F CB 0.896 39.846 39.000 -0.084 0.000 1.169 127 F HN -0.042 nan 8.300 nan 0.000 0.472 128 N N 1.298 120.112 118.700 0.190 0.000 2.681 128 N HA -0.131 4.610 4.740 0.000 0.000 0.259 128 N C -2.677 172.933 175.510 0.167 0.000 1.066 128 N CA -0.253 52.912 53.050 0.192 0.000 0.717 128 N CB -0.858 37.754 38.487 0.208 0.000 0.885 128 N HN 0.231 nan 8.380 nan 0.000 0.547 129 P HA -0.020 nan 4.420 nan 0.000 0.251 129 P C -1.868 175.421 177.300 -0.019 0.000 1.154 129 P CA -0.044 63.070 63.100 0.023 0.000 0.805 129 P CB 0.310 32.036 31.700 0.044 0.000 0.759 130 P HA 0.253 nan 4.420 nan 0.000 0.289 130 P C -0.323 176.896 177.300 -0.135 0.000 1.299 130 P CA -0.069 62.891 63.100 -0.233 0.000 0.766 130 P CB 1.160 32.761 31.700 -0.166 0.000 1.226 131 I N -0.535 119.980 120.570 -0.091 0.000 2.498 131 I HA 0.283 4.454 4.170 0.000 0.000 0.290 131 I C -0.839 175.539 176.117 0.435 0.000 1.032 131 I CA -0.860 60.524 61.300 0.139 0.000 1.073 131 I CB 1.838 39.912 38.000 0.124 0.000 1.251 131 I HN 0.248 nan 8.210 nan 0.000 0.426 132 Y N 4.192 124.623 120.300 0.219 0.000 2.326 132 Y HA 0.526 5.076 4.550 0.000 0.000 0.331 132 Y C 0.496 176.414 175.900 0.029 0.000 0.962 132 Y CA -1.873 56.338 58.100 0.185 0.000 1.167 132 Y CB 1.935 40.467 38.460 0.119 0.000 1.148 132 Y HN 0.595 nan 8.280 nan 0.000 0.463 133 G N 5.018 113.740 108.800 -0.130 0.000 3.102 133 G HA2 0.455 4.415 3.960 0.000 0.000 0.264 133 G HA3 0.455 4.415 3.960 0.000 0.000 0.264 133 G C -0.066 174.562 174.900 -0.454 0.000 0.788 133 G CA 0.163 45.056 45.100 -0.345 0.000 2.029 133 G HN 0.796 nan 8.290 nan 0.000 0.608 134 A N 1.675 124.138 122.820 -0.595 0.000 2.264 134 A HA 0.582 4.903 4.320 0.000 0.000 0.304 134 A C 0.643 177.724 177.584 -0.838 0.000 1.100 134 A CA -0.452 51.072 52.037 -0.856 0.000 0.839 134 A CB 0.433 18.992 19.000 -0.734 0.000 1.121 134 A HN 0.584 nan 8.150 nan 0.000 0.496 135 D N -0.522 119.081 120.400 -1.329 0.000 2.697 135 D HA -0.124 4.516 4.640 0.000 0.000 0.235 135 D C -0.559 174.993 176.300 -1.246 0.000 1.167 135 D CA 0.963 53.956 54.000 -1.678 0.000 0.656 135 D CB -1.606 38.535 40.800 -1.097 0.000 1.025 135 D HN 0.250 nan 8.370 nan 0.000 0.419 136 V N 1.611 120.978 119.914 -0.912 0.000 2.364 136 V HA 0.090 4.210 4.120 0.000 0.000 0.272 136 V C 0.879 176.841 176.094 -0.219 0.000 1.036 136 V CA -0.854 61.199 62.300 -0.413 0.000 0.880 136 V CB 1.342 33.054 31.823 -0.185 0.000 0.991 136 V HN 0.171 nan 8.190 nan 0.000 0.460 137 N N 4.337 123.005 118.700 -0.054 0.000 2.440 137 N HA 0.434 5.174 4.740 0.000 0.000 0.265 137 N C 0.405 175.963 175.510 0.081 0.000 1.239 137 N CA 0.909 54.035 53.050 0.126 0.000 0.909 137 N CB 1.428 39.986 38.487 0.119 0.000 1.066 137 N HN 1.022 nan 8.380 nan 0.000 0.474 138 G N 0.772 109.635 108.800 0.104 0.000 2.356 138 G HA2 0.171 4.131 3.960 0.000 0.000 0.300 138 G HA3 0.171 4.131 3.960 0.000 0.000 0.300 138 G C -1.367 173.600 174.900 0.111 0.000 1.331 138 G CA -0.716 44.438 45.100 0.090 0.000 0.905 138 G HN 0.414 nan 8.290 nan 0.000 0.587 139 T N -0.367 114.260 114.554 0.122 0.000 2.865 139 T HA 0.650 5.000 4.350 0.000 0.000 0.294 139 T C 0.586 175.393 174.700 0.180 0.000 1.119 139 T CA -0.599 61.610 62.100 0.182 0.000 1.007 139 T CB 1.762 70.725 68.868 0.158 0.000 1.225 139 T HN 0.532 nan 8.240 nan 0.000 0.515 140 L N -0.014 121.352 121.223 0.240 0.000 3.086 140 L HA 0.361 4.702 4.340 0.000 0.000 0.274 140 L C -0.617 176.311 176.870 0.096 0.000 1.184 140 L CA -0.201 54.679 54.840 0.067 0.000 1.002 140 L CB 0.293 42.196 42.059 -0.259 0.000 1.383 140 L HN 0.558 nan 8.230 nan 0.000 0.582 141 Y N 1.879 122.219 120.300 0.067 0.000 2.346 141 Y HA 0.108 4.658 4.550 0.000 0.000 0.330 141 Y C 0.943 176.815 175.900 -0.046 0.000 1.178 141 Y CA -0.354 57.759 58.100 0.022 0.000 1.331 141 Y CB 0.518 39.008 38.460 0.050 0.000 1.253 141 Y HN 0.054 nan 8.280 nan 0.000 0.529 142 E N 3.052 123.242 120.200 -0.017 0.000 2.331 142 E HA 0.084 4.434 4.350 0.000 0.000 0.272 142 E C 0.565 177.142 176.600 -0.039 0.000 1.036 142 E CA -0.493 55.888 56.400 -0.032 0.000 0.864 142 E CB 0.954 30.627 29.700 -0.046 0.000 1.035 142 E HN 0.643 nan 8.360 nan 0.000 0.408 143 K N 1.457 121.900 120.400 0.072 0.000 2.242 143 K HA -0.226 4.094 4.320 0.000 0.000 0.206 143 K C 1.814 178.460 176.600 0.077 0.000 1.045 143 K CA 1.525 57.858 56.287 0.076 0.000 0.930 143 K CB -0.243 32.312 32.500 0.092 0.000 0.726 143 K HN 0.596 nan 8.250 nan 0.000 0.462 144 H N -0.618 118.479 119.070 0.044 0.000 2.535 144 H HA 0.072 4.629 4.556 0.001 0.000 0.273 144 H C 0.385 175.760 175.328 0.078 0.000 0.983 144 H CA 0.038 56.113 56.048 0.045 0.000 1.238 144 H CB -0.646 29.131 29.762 0.025 0.000 1.412 144 H HN -0.173 nan 8.280 nan 0.000 0.562 145 V N 3.967 123.667 119.914 -0.357 0.000 2.434 145 V HA -0.082 4.038 4.120 0.000 0.000 0.281 145 V C 0.555 176.715 176.094 0.110 0.000 1.005 145 V CA 0.594 62.846 62.300 -0.081 0.000 1.089 145 V CB 0.519 32.346 31.823 0.005 0.000 0.978 145 V HN 0.399 nan 8.190 nan 0.000 0.474 146 D N 3.135 123.625 120.400 0.150 0.000 2.369 146 D HA 0.122 4.763 4.640 0.000 0.000 0.211 146 D C 0.320 176.687 176.300 0.112 0.000 1.077 146 D CA 0.128 54.191 54.000 0.105 0.000 0.842 146 D CB 0.836 41.684 40.800 0.080 0.000 0.947 146 D HN 0.624 nan 8.370 nan 0.000 0.509 147 E N -0.272 120.077 120.200 0.248 0.000 2.158 147 E HA 0.206 4.557 4.350 0.000 0.000 0.271 147 E C -0.616 176.108 176.600 0.207 0.000 0.911 147 E CA -0.695 55.791 56.400 0.144 0.000 0.767 147 E CB 0.652 30.430 29.700 0.129 0.000 1.120 147 E HN -0.061 nan 8.360 nan 0.000 0.405 148 W N 1.531 122.546 121.300 -0.475 0.000 6.351 148 W HA -0.267 4.393 4.660 0.000 0.000 0.403 148 W C 0.029 176.391 176.519 -0.261 0.000 1.540 148 W CA 0.268 57.288 57.345 -0.543 0.000 1.055 148 W CB -1.586 27.379 29.460 -0.826 0.000 2.721 148 W HN 0.435 nan 8.180 nan 0.000 1.542 149 N N 1.556 120.137 118.700 -0.198 0.000 2.401 149 N HA 0.160 4.901 4.740 0.000 0.000 0.255 149 N C 1.165 176.284 175.510 -0.652 0.000 1.110 149 N CA -0.028 52.719 53.050 -0.505 0.000 0.949 149 N CB 0.324 38.661 38.487 -0.251 0.000 1.110 149 N HN 0.252 nan 8.380 nan 0.000 0.490 150 I N 2.229 122.301 120.570 -0.829 0.000 2.657 150 I HA -0.183 3.987 4.170 0.000 0.000 0.261 150 I C 2.044 177.947 176.117 -0.358 0.000 1.212 150 I CA 0.894 61.911 61.300 -0.472 0.000 1.453 150 I CB -0.073 37.789 38.000 -0.229 0.000 1.092 150 I HN 0.581 nan 8.210 nan 0.000 0.452 151 G N 1.489 110.064 108.800 -0.374 0.000 2.430 151 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 151 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 151 G C 0.930 175.708 174.900 -0.202 0.000 1.146 151 G CA 0.006 44.976 45.100 -0.216 0.000 0.793 151 G HN 0.511 nan 8.290 nan 0.000 0.537 152 R N -0.255 120.093 120.500 -0.254 0.000 2.818 152 R HA 0.450 4.790 4.340 0.000 0.000 0.258 152 R C 0.175 176.290 176.300 -0.309 0.000 1.797 152 R CA -0.460 55.506 56.100 -0.224 0.000 1.532 152 R CB -0.198 30.010 30.300 -0.152 0.000 1.413 152 R HN 0.067 nan 8.270 nan 0.000 0.622 153 L N 1.156 122.131 121.223 -0.413 0.000 2.376 153 L HA 0.081 4.422 4.340 0.000 0.000 0.219 153 L C 0.451 177.070 176.870 -0.418 0.000 1.133 153 L CA 0.492 54.961 54.840 -0.619 0.000 0.816 153 L CB -0.308 41.176 42.059 -0.957 0.000 0.933 153 L HN 0.674 nan 8.230 nan 0.000 0.449 154 R N -1.204 119.141 120.500 -0.259 0.000 3.872 154 R HA -0.136 4.205 4.340 0.000 0.000 0.341 154 R C 0.478 176.709 176.300 -0.116 0.000 1.172 154 R CA 0.769 56.774 56.100 -0.158 0.000 0.901 154 R CB -2.799 27.416 30.300 -0.141 0.000 1.422 154 R HN 0.495 nan 8.270 nan 0.000 0.523 155 T N -1.560 112.918 114.554 -0.127 0.000 2.824 155 T HA 0.510 4.860 4.350 0.000 0.000 0.277 155 T C 1.671 176.370 174.700 -0.001 0.000 0.975 155 T CA -0.407 61.654 62.100 -0.064 0.000 0.966 155 T CB 0.991 69.829 68.868 -0.051 0.000 1.054 155 T HN 0.342 nan 8.240 nan 0.000 0.533 156 I N -0.656 119.942 120.570 0.046 0.000 3.164 156 I HA 0.058 4.229 4.170 0.000 0.000 0.278 156 I C 1.895 178.162 176.117 0.250 0.000 1.320 156 I CA 0.701 62.104 61.300 0.172 0.000 1.422 156 I CB -0.567 37.560 38.000 0.213 0.000 1.066 156 I HN 0.510 nan 8.210 nan 0.000 0.503 157 L N 1.296 122.569 121.223 0.083 0.000 2.275 157 L HA -0.145 4.195 4.340 0.000 0.000 0.215 157 L C 1.737 178.672 176.870 0.109 0.000 1.119 157 L CA 1.392 56.263 54.840 0.051 0.000 0.790 157 L CB -0.469 41.517 42.059 -0.121 0.000 0.919 157 L HN 0.314 nan 8.230 nan 0.000 0.443 158 D N 0.197 120.633 120.400 0.061 0.000 2.221 158 D HA -0.213 4.427 4.640 0.000 0.000 0.204 158 D C 2.296 178.619 176.300 0.039 0.000 0.982 158 D CA 0.895 54.911 54.000 0.027 0.000 0.857 158 D CB -0.093 40.706 40.800 -0.002 0.000 0.934 158 D HN 0.365 nan 8.370 nan 0.000 0.475 159 L N 0.373 121.634 121.223 0.063 0.000 2.137 159 L HA -0.204 4.137 4.340 0.000 0.000 0.213 159 L C 2.424 179.263 176.870 -0.052 0.000 1.085 159 L CA 0.659 55.468 54.840 -0.052 0.000 0.760 159 L CB -0.354 41.553 42.059 -0.254 0.000 0.893 159 L HN -0.004 nan 8.230 nan 0.000 0.434 160 V N -0.328 119.622 119.914 0.061 0.000 2.295 160 V HA -0.274 3.847 4.120 0.000 0.000 0.246 160 V C 2.485 178.600 176.094 0.035 0.000 1.049 160 V CA 2.035 64.385 62.300 0.083 0.000 1.024 160 V CB -0.427 31.488 31.823 0.155 0.000 0.648 160 V HN 0.448 nan 8.190 nan 0.000 0.447 161 E N 0.721 120.934 120.200 0.022 0.000 2.028 161 E HA -0.187 4.163 4.350 0.000 0.000 0.191 161 E C 2.185 178.781 176.600 -0.007 0.000 0.988 161 E CA 1.357 57.760 56.400 0.004 0.000 0.799 161 E CB -0.254 29.441 29.700 -0.008 0.000 0.755 161 E HN 0.327 nan 8.360 nan 0.000 0.447 162 K N 0.383 120.773 120.400 -0.015 0.000 2.097 162 K HA -0.161 4.159 4.320 0.000 0.000 0.206 162 K C 2.177 178.758 176.600 -0.032 0.000 1.049 162 K CA 1.582 57.854 56.287 -0.025 0.000 0.933 162 K CB -0.285 32.197 32.500 -0.032 0.000 0.717 162 K HN 0.210 nan 8.250 nan 0.000 0.442 163 E N 0.691 120.868 120.200 -0.039 0.000 2.086 163 E HA -0.053 4.297 4.350 0.000 0.000 0.190 163 E C 1.250 177.840 176.600 -0.017 0.000 0.975 163 E CA 1.296 57.670 56.400 -0.043 0.000 0.813 163 E CB 0.236 29.893 29.700 -0.071 0.000 0.768 163 E HN 0.234 nan 8.360 nan 0.000 0.457 164 S N -2.367 113.332 115.700 -0.002 0.000 2.733 164 S HA 0.349 4.819 4.470 0.000 0.000 0.247 164 S C 1.477 176.084 174.600 0.012 0.000 1.043 164 S CA 0.146 58.353 58.200 0.011 0.000 1.066 164 S CB 0.697 63.914 63.200 0.029 0.000 1.045 164 S HN 0.423 nan 8.310 nan 0.000 0.586 165 G N 1.978 110.781 108.800 0.006 0.000 2.175 165 G HA2 -0.279 3.681 3.960 0.000 0.000 0.265 165 G HA3 -0.279 3.681 3.960 0.000 0.000 0.265 165 G C 0.076 174.982 174.900 0.010 0.000 0.979 165 G CA 0.485 45.588 45.100 0.005 0.000 0.663 165 G HN 0.646 nan 8.290 nan 0.000 0.533 166 I N 1.275 121.856 120.570 0.019 0.000 2.533 166 I HA 0.284 4.455 4.170 0.000 0.000 0.284 166 I C 0.776 176.903 176.117 0.016 0.000 1.109 166 I CA 0.456 61.771 61.300 0.024 0.000 1.412 166 I CB 1.091 39.115 38.000 0.040 0.000 1.396 166 I HN 0.053 nan 8.210 nan 0.000 0.543 167 T N 7.574 122.133 114.554 0.010 0.000 2.823 167 T HA 0.663 5.013 4.350 0.000 0.000 0.279 167 T C -0.356 174.340 174.700 -0.006 0.000 0.998 167 T CA -0.441 61.657 62.100 -0.004 0.000 0.994 167 T CB 0.694 69.558 68.868 -0.007 0.000 0.960 167 T HN 0.312 nan 8.240 nan 0.000 0.448 168 I N 3.867 124.420 120.570 -0.028 0.000 2.493 168 I HA 0.269 4.439 4.170 0.000 0.000 0.279 168 I C 0.231 176.286 176.117 -0.102 0.000 1.045 168 I CA -0.789 60.488 61.300 -0.039 0.000 1.106 168 I CB 1.595 39.579 38.000 -0.027 0.000 1.216 168 I HN 0.552 nan 8.210 nan 0.000 0.459 169 E N 4.652 124.795 120.200 -0.095 0.000 2.529 169 E HA 0.114 4.464 4.350 0.000 0.000 0.259 169 E C 1.231 177.481 176.600 -0.583 0.000 0.966 169 E CA 0.979 57.262 56.400 -0.195 0.000 0.937 169 E CB 0.438 30.147 29.700 0.016 0.000 0.923 169 E HN 0.965 nan 8.360 nan 0.000 0.468 170 G N 1.850 110.050 108.800 -0.999 0.000 2.284 170 G HA2 -0.342 3.618 3.960 0.000 0.000 0.247 170 G HA3 -0.342 3.618 3.960 0.000 0.000 0.247 170 G C 0.878 175.478 174.900 -0.501 0.000 1.012 170 G CA 0.373 44.632 45.100 -1.402 0.000 0.618 170 G HN 0.431 nan 8.290 nan 0.000 0.521 171 V N 0.402 120.123 119.914 -0.322 0.000 2.484 171 V HA 0.194 4.314 4.120 0.000 0.000 0.236 171 V C 2.130 178.132 176.094 -0.152 0.000 1.062 171 V CA 1.802 63.995 62.300 -0.177 0.000 1.081 171 V CB -0.106 31.647 31.823 -0.116 0.000 0.751 171 V HN 0.352 nan 8.190 nan 0.000 0.484 172 N N -0.596 118.023 118.700 -0.136 0.000 2.373 172 N HA 0.041 4.782 4.740 0.000 0.000 0.181 172 N C 0.395 175.838 175.510 -0.113 0.000 1.082 172 N CA 0.417 53.405 53.050 -0.102 0.000 0.885 172 N CB 0.514 38.962 38.487 -0.065 0.000 0.977 172 N HN 0.386 nan 8.380 nan 0.000 0.462 173 T N 1.159 115.623 114.554 -0.151 0.000 2.916 173 T HA 0.440 4.790 4.350 0.000 0.000 0.292 173 T C -2.798 171.807 174.700 -0.159 0.000 1.055 173 T CA -1.336 60.684 62.100 -0.134 0.000 1.009 173 T CB 2.657 71.459 68.868 -0.109 0.000 1.118 173 T HN -0.020 nan 8.240 nan 0.000 0.497 174 P HA 0.336 nan 4.420 nan 0.000 0.282 174 P C -1.409 175.974 177.300 0.139 0.000 1.249 174 P CA -0.391 62.715 63.100 0.010 0.000 0.806 174 P CB 1.044 32.761 31.700 0.027 0.000 0.984 175 Y N 0.841 121.154 120.300 0.022 0.000 2.536 175 Y HA 0.486 5.037 4.550 0.000 0.000 0.347 175 Y C 0.194 176.047 175.900 -0.079 0.000 1.000 175 Y CA -1.366 56.687 58.100 -0.078 0.000 1.051 175 Y CB 2.493 40.901 38.460 -0.085 0.000 1.259 175 Y HN 0.074 nan 8.280 nan 0.000 0.468 176 L N 3.107 124.210 121.223 -0.200 0.000 2.346 176 L HA 0.440 4.780 4.340 0.000 0.000 0.276 176 L C -1.699 174.771 176.870 -0.666 0.000 1.006 176 L CA -0.950 53.718 54.840 -0.286 0.000 0.817 176 L CB 1.843 43.741 42.059 -0.268 0.000 1.272 176 L HN 0.552 nan 8.230 nan 0.000 0.421 177 Y N 2.106 122.063 120.300 -0.571 0.000 2.332 177 Y HA 0.412 4.962 4.550 0.001 0.000 0.326 177 Y C -0.615 174.891 175.900 -0.657 0.000 0.978 177 Y CA -0.652 57.093 58.100 -0.590 0.000 1.205 177 Y CB 1.232 39.441 38.460 -0.418 0.000 1.131 177 Y HN 0.262 nan 8.280 nan 0.000 0.462 178 F N 2.256 122.065 119.950 -0.235 0.000 2.371 178 F HA 0.606 5.134 4.527 0.001 0.000 0.363 178 F C 1.001 176.860 175.800 0.098 0.000 1.122 178 F CA -0.615 57.246 58.000 -0.231 0.000 1.129 178 F CB 0.968 39.643 39.000 -0.543 0.000 1.173 178 F HN 0.587 nan 8.300 nan 0.000 0.489 179 G N 3.191 112.233 108.800 0.404 0.000 2.531 179 G HA2 0.710 4.670 3.960 0.000 0.000 0.313 179 G HA3 0.710 4.670 3.960 0.000 0.000 0.313 179 G C -1.267 173.998 174.900 0.608 0.000 1.238 179 G CA -0.725 44.689 45.100 0.522 0.000 0.994 179 G HN 0.584 nan 8.290 nan 0.000 0.493 180 M N -0.878 118.961 119.600 0.399 0.000 2.603 180 M HA 0.340 4.821 4.480 0.000 0.000 0.275 180 M C -1.860 174.611 176.300 0.285 0.000 1.226 180 M CA -0.886 54.620 55.300 0.344 0.000 0.870 180 M CB 2.013 34.745 32.600 0.221 0.000 1.716 180 M HN 0.620 nan 8.290 nan 0.000 0.482 181 W N 4.404 125.784 121.300 0.132 0.000 2.293 181 W HA 0.141 4.801 4.660 0.000 0.000 0.342 181 W C 0.924 177.469 176.519 0.044 0.000 1.274 181 W CA 1.549 58.956 57.345 0.103 0.000 1.290 181 W CB 0.326 29.844 29.460 0.097 0.000 1.176 181 W HN 0.844 nan 8.180 nan 0.000 0.570 182 K N 1.173 121.142 120.400 -0.717 0.000 3.547 182 K HA -0.237 4.083 4.320 0.000 0.000 0.309 182 K C 0.178 176.592 176.600 -0.309 0.000 1.324 182 K CA 1.423 57.264 56.287 -0.742 0.000 0.988 182 K CB -1.710 30.223 32.500 -0.945 0.000 1.261 182 K HN 0.662 nan 8.250 nan 0.000 0.444 183 T N 0.245 114.666 114.554 -0.222 0.000 2.884 183 T HA 0.496 4.846 4.350 0.000 0.000 0.298 183 T C 0.168 174.676 174.700 -0.320 0.000 0.998 183 T CA 0.020 61.927 62.100 -0.322 0.000 1.124 183 T CB 1.556 70.090 68.868 -0.558 0.000 0.931 183 T HN 0.348 nan 8.240 nan 0.000 0.531 184 S N 1.494 117.044 115.700 -0.250 0.000 2.651 184 S HA 0.790 5.260 4.470 0.000 0.000 0.279 184 S C -0.894 173.725 174.600 0.032 0.000 1.148 184 S CA -1.349 56.768 58.200 -0.138 0.000 0.837 184 S CB 1.142 64.266 63.200 -0.127 0.000 1.138 184 S HN 0.885 nan 8.310 nan 0.000 0.478 185 F N -0.223 119.634 119.950 -0.155 0.000 2.467 185 F HA 0.922 5.449 4.527 0.000 0.000 0.336 185 F C 0.224 175.977 175.800 -0.078 0.000 1.123 185 F CA -1.310 56.642 58.000 -0.080 0.000 0.964 185 F CB 0.725 39.672 39.000 -0.089 0.000 1.136 185 F HN 0.842 nan 8.300 nan 0.000 0.447 186 A N 3.028 125.887 122.820 0.065 0.000 2.346 186 A HA 0.265 4.585 4.320 0.000 0.000 0.252 186 A C -0.784 176.892 177.584 0.153 0.000 1.089 186 A CA -0.580 51.487 52.037 0.049 0.000 0.797 186 A CB 0.228 19.288 19.000 0.101 0.000 1.047 186 A HN 0.887 nan 8.150 nan 0.000 0.494 187 W N 1.841 123.209 121.300 0.114 0.000 2.264 187 W HA 0.402 5.062 4.660 0.000 0.000 0.331 187 W C 0.914 177.565 176.519 0.220 0.000 1.364 187 W CA 1.816 59.224 57.345 0.105 0.000 1.253 187 W CB 0.286 29.742 29.460 -0.007 0.000 1.215 187 W HN 0.837 nan 8.180 nan 0.000 0.561 188 H N -0.095 119.164 119.070 0.315 0.000 2.969 188 H HA 0.347 4.904 4.556 0.001 0.000 0.304 188 H C -0.988 174.219 175.328 -0.202 0.000 1.400 188 H CA -0.783 55.354 56.048 0.148 0.000 1.182 188 H CB 0.462 30.240 29.762 0.025 0.000 1.865 188 H HN 0.281 nan 8.280 nan 0.000 0.512 189 T N -0.692 113.663 114.554 -0.332 0.000 2.949 189 T HA 0.399 4.749 4.350 0.000 0.000 0.287 189 T C 0.055 174.767 174.700 0.021 0.000 1.034 189 T CA -0.963 60.913 62.100 -0.374 0.000 1.018 189 T CB 2.225 70.773 68.868 -0.532 0.000 1.135 189 T HN 0.515 nan 8.240 nan 0.000 0.532 190 E N 1.142 121.392 120.200 0.083 0.000 2.391 190 E HA 0.154 4.505 4.350 0.000 0.000 0.255 190 E C -0.116 176.550 176.600 0.110 0.000 1.187 190 E CA -0.362 56.123 56.400 0.142 0.000 0.941 190 E CB 0.299 30.030 29.700 0.052 0.000 1.010 190 E HN 0.619 nan 8.360 nan 0.000 0.458 191 D N 1.609 122.068 120.400 0.098 0.000 2.472 191 D HA -0.065 4.575 4.640 0.000 0.000 0.237 191 D C 0.990 177.365 176.300 0.125 0.000 1.141 191 D CA 0.414 54.473 54.000 0.100 0.000 0.875 191 D CB 0.421 41.264 40.800 0.071 0.000 1.192 191 D HN 0.252 nan 8.370 nan 0.000 0.450 192 M N 1.182 120.885 119.600 0.173 0.000 2.811 192 M HA -0.260 4.220 4.480 0.000 0.000 0.183 192 M C -0.273 176.249 176.300 0.371 0.000 0.618 192 M CA 0.712 56.172 55.300 0.267 0.000 0.633 192 M CB -1.892 30.914 32.600 0.343 0.000 2.305 192 M HN 0.512 nan 8.290 nan 0.000 0.472 193 D N -0.373 120.176 120.400 0.249 0.000 2.772 193 D HA -0.184 4.457 4.640 0.000 0.000 0.233 193 D C 0.315 176.767 176.300 0.252 0.000 1.143 193 D CA 0.845 54.984 54.000 0.231 0.000 0.700 193 D CB -1.271 39.707 40.800 0.296 0.000 1.076 193 D HN 0.522 nan 8.370 nan 0.000 0.430 194 L N -0.912 120.364 121.223 0.090 0.000 2.505 194 L HA 0.240 4.581 4.340 0.000 0.000 0.226 194 L C 1.171 177.835 176.870 -0.343 0.000 1.211 194 L CA -0.389 54.276 54.840 -0.292 0.000 0.828 194 L CB 0.201 41.975 42.059 -0.475 0.000 1.331 194 L HN -0.070 nan 8.230 nan 0.000 0.513 195 Y N -0.768 119.085 120.300 -0.745 0.000 2.392 195 Y HA 0.403 4.953 4.550 0.000 0.000 0.323 195 Y C 0.461 175.872 175.900 -0.815 0.000 1.291 195 Y CA -0.362 57.161 58.100 -0.962 0.000 1.345 195 Y CB 1.575 38.844 38.460 -1.985 0.000 1.320 195 Y HN 0.504 nan 8.280 nan 0.000 0.518 196 S N 1.206 116.671 115.700 -0.391 0.000 2.588 196 S HA 0.727 5.197 4.470 0.000 0.000 0.275 196 S C -1.435 173.232 174.600 0.111 0.000 1.130 196 S CA -0.853 57.287 58.200 -0.099 0.000 0.855 196 S CB 1.784 64.982 63.200 -0.003 0.000 1.116 196 S HN 0.688 nan 8.310 nan 0.000 0.472 197 I N 1.879 122.588 120.570 0.232 0.000 2.545 197 I HA 0.587 4.758 4.170 0.000 0.000 0.292 197 I C -1.630 174.633 176.117 0.243 0.000 1.040 197 I CA -0.579 60.888 61.300 0.278 0.000 1.068 197 I CB 1.838 39.982 38.000 0.241 0.000 1.251 197 I HN 0.857 nan 8.210 nan 0.000 0.424 198 N N 6.364 125.230 118.700 0.276 0.000 2.480 198 N HA 0.224 4.964 4.740 0.000 0.000 0.289 198 N C -2.226 173.426 175.510 0.237 0.000 1.073 198 N CA -0.304 52.883 53.050 0.228 0.000 0.885 198 N CB 1.761 40.380 38.487 0.222 0.000 1.421 198 N HN 0.579 nan 8.380 nan 0.000 0.503 199 Y N 3.881 124.185 120.300 0.007 0.000 2.335 199 Y HA 0.485 5.036 4.550 0.000 0.000 0.338 199 Y C -0.916 174.757 175.900 -0.377 0.000 0.977 199 Y CA -1.010 56.891 58.100 -0.331 0.000 1.114 199 Y CB 0.984 39.190 38.460 -0.423 0.000 1.182 199 Y HN 0.451 nan 8.280 nan 0.000 0.463 200 L N 7.523 128.160 121.223 -0.977 0.000 2.334 200 L HA 0.232 4.572 4.340 0.000 0.000 0.286 200 L C 1.030 177.258 176.870 -1.069 0.000 1.108 200 L CA 0.337 54.712 54.840 -0.774 0.000 0.875 200 L CB -0.469 41.299 42.059 -0.484 0.000 1.246 200 L HN 0.820 nan 8.230 nan 0.000 0.439 201 H N 4.828 123.429 119.070 -0.781 0.000 2.353 201 H HA -0.094 4.463 4.556 0.001 0.000 0.298 201 H C 0.002 175.018 175.328 -0.521 0.000 1.103 201 H CA 2.056 57.762 56.048 -0.569 0.000 1.293 201 H CB 0.044 29.491 29.762 -0.526 0.000 1.372 201 H HN 0.613 nan 8.280 nan 0.000 0.501 202 F N -3.786 115.942 119.950 -0.370 0.000 2.944 202 F HA 0.483 5.010 4.527 0.000 0.000 0.324 202 F C 0.239 175.908 175.800 -0.218 0.000 1.151 202 F CA -0.518 57.306 58.000 -0.293 0.000 0.883 202 F CB 0.609 39.394 39.000 -0.359 0.000 1.341 202 F HN 0.327 nan 8.300 nan 0.000 0.456 203 G N 0.673 109.631 108.800 0.264 0.000 2.526 203 G HA2 0.219 4.179 3.960 0.000 0.000 0.250 203 G HA3 0.219 4.179 3.960 0.000 0.000 0.250 203 G C -1.241 173.715 174.900 0.093 0.000 1.289 203 G CA -0.460 44.760 45.100 0.200 0.000 0.947 203 G HN 0.897 nan 8.290 nan 0.000 0.517 204 E N 1.009 121.280 120.200 0.118 0.000 2.392 204 E HA 0.434 4.784 4.350 0.000 0.000 0.256 204 E C -1.921 174.660 176.600 -0.032 0.000 1.145 204 E CA -1.266 55.195 56.400 0.102 0.000 0.929 204 E CB -0.113 29.718 29.700 0.219 0.000 0.998 204 E HN 0.300 nan 8.360 nan 0.000 0.442 205 P HA 0.070 nan 4.420 nan 0.000 0.271 205 P C -0.533 176.527 177.300 -0.400 0.000 1.244 205 P CA 0.102 62.962 63.100 -0.401 0.000 0.793 205 P CB 0.462 31.748 31.700 -0.690 0.000 0.984 206 K N 0.609 120.849 120.400 -0.266 0.000 2.507 206 K HA 0.434 4.754 4.320 0.000 0.000 0.252 206 K C -1.088 175.463 176.600 -0.081 0.000 0.943 206 K CA -0.348 55.867 56.287 -0.121 0.000 0.808 206 K CB 0.870 33.365 32.500 -0.009 0.000 1.142 206 K HN 0.257 nan 8.250 nan 0.000 0.426 207 S N 3.080 118.614 115.700 -0.277 0.000 2.541 207 S HA 0.489 4.959 4.470 0.000 0.000 0.283 207 S C -1.385 172.986 174.600 -0.382 0.000 1.196 207 S CA -0.556 57.458 58.200 -0.311 0.000 1.062 207 S CB 0.332 63.229 63.200 -0.505 0.000 1.009 207 S HN 0.438 nan 8.310 nan 0.000 0.502 208 W N 1.941 123.008 121.300 -0.389 0.000 2.761 208 W HA 0.594 5.254 4.660 0.000 0.000 0.340 208 W C -1.107 175.205 176.519 -0.344 0.000 1.072 208 W CA -0.707 56.493 57.345 -0.243 0.000 1.215 208 W CB 0.618 30.069 29.460 -0.016 0.000 1.420 208 W HN 0.527 nan 8.180 nan 0.000 0.519 209 Y N 1.500 121.887 120.300 0.145 0.000 2.446 209 Y HA 0.616 5.166 4.550 0.000 0.000 0.345 209 Y C 0.332 176.395 175.900 0.271 0.000 0.984 209 Y CA -0.900 57.316 58.100 0.193 0.000 1.058 209 Y CB 2.370 40.840 38.460 0.016 0.000 1.220 209 Y HN 0.322 nan 8.280 nan 0.000 0.455 210 S N 0.584 116.669 115.700 0.642 0.000 2.537 210 S HA 0.792 5.262 4.470 0.000 0.000 0.270 210 S C -1.819 173.152 174.600 0.620 0.000 1.142 210 S CA -0.866 57.718 58.200 0.641 0.000 0.870 210 S CB 1.436 64.905 63.200 0.447 0.000 1.112 210 S HN 0.344 nan 8.310 nan 0.000 0.466 211 V N 2.628 122.873 119.914 0.552 0.000 2.459 211 V HA 0.509 4.629 4.120 0.000 0.000 0.295 211 V C -2.453 173.794 176.094 0.255 0.000 1.029 211 V CA -2.177 60.339 62.300 0.359 0.000 0.874 211 V CB 1.432 33.374 31.823 0.198 0.000 0.985 211 V HN 0.783 nan 8.190 nan 0.000 0.438 212 P HA 0.063 nan 4.420 nan 0.000 0.262 212 P C -1.889 175.431 177.300 0.034 0.000 1.182 212 P CA -0.810 62.354 63.100 0.108 0.000 0.761 212 P CB 0.208 31.984 31.700 0.125 0.000 0.795 213 P HA -0.196 nan 4.420 nan 0.000 0.221 213 P C 0.903 178.032 177.300 -0.284 0.000 1.145 213 P CA 1.514 64.545 63.100 -0.115 0.000 0.795 213 P CB -0.119 31.543 31.700 -0.064 0.000 0.775 214 E N -1.080 118.977 120.200 -0.238 0.000 2.338 214 E HA -0.168 4.182 4.350 0.000 0.000 0.197 214 E C 0.980 177.419 176.600 -0.268 0.000 1.007 214 E CA 0.832 57.105 56.400 -0.212 0.000 0.849 214 E CB -0.694 28.848 29.700 -0.264 0.000 0.774 214 E HN 0.470 nan 8.360 nan 0.000 0.506 215 H N -0.411 118.699 119.070 0.068 0.000 2.784 215 H HA 0.229 4.785 4.556 0.000 0.000 0.273 215 H C 1.819 177.190 175.328 0.072 0.000 1.112 215 H CA 0.390 56.482 56.048 0.074 0.000 1.162 215 H CB 0.772 30.567 29.762 0.054 0.000 1.586 215 H HN 0.279 nan 8.280 nan 0.000 0.548 216 G N 1.519 110.429 108.800 0.183 0.000 2.469 216 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 216 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 216 G C 1.879 176.899 174.900 0.200 0.000 1.150 216 G CA 0.831 46.020 45.100 0.149 0.000 0.763 216 G HN 0.205 nan 8.290 nan 0.000 0.561 217 K N 0.206 120.805 120.400 0.331 0.000 2.103 217 K HA -0.017 4.304 4.320 0.000 0.000 0.207 217 K C 2.472 179.128 176.600 0.093 0.000 1.048 217 K CA 1.103 57.530 56.287 0.232 0.000 0.930 217 K CB -0.234 32.390 32.500 0.206 0.000 0.716 217 K HN 0.290 nan 8.250 nan 0.000 0.444 218 R N -0.276 120.273 120.500 0.083 0.000 2.092 218 R HA -0.082 4.258 4.340 0.000 0.000 0.231 218 R C 2.073 178.327 176.300 -0.078 0.000 1.119 218 R CA 1.152 57.263 56.100 0.019 0.000 0.970 218 R CB -0.272 30.054 30.300 0.044 0.000 0.864 218 R HN 0.178 nan 8.270 nan 0.000 0.440 219 L N 1.509 122.639 121.223 -0.156 0.000 2.083 219 L HA -0.133 4.207 4.340 0.000 0.000 0.209 219 L C 1.592 178.250 176.870 -0.354 0.000 1.083 219 L CA 1.839 56.471 54.840 -0.347 0.000 0.752 219 L CB -0.266 41.440 42.059 -0.589 0.000 0.899 219 L HN 0.171 nan 8.230 nan 0.000 0.433 220 E N -0.644 119.388 120.200 -0.281 0.000 2.077 220 E HA -0.223 4.128 4.350 0.000 0.000 0.193 220 E C 2.250 178.794 176.600 -0.094 0.000 0.989 220 E CA 1.296 57.575 56.400 -0.202 0.000 0.800 220 E CB -0.143 29.522 29.700 -0.059 0.000 0.746 220 E HN 0.503 nan 8.360 nan 0.000 0.452 221 R N 0.387 120.849 120.500 -0.063 0.000 2.091 221 R HA -0.161 4.179 4.340 0.000 0.000 0.238 221 R C 2.455 178.695 176.300 -0.099 0.000 1.136 221 R CA 0.966 57.036 56.100 -0.050 0.000 0.959 221 R CB -0.406 29.872 30.300 -0.037 0.000 0.856 221 R HN 0.115 nan 8.270 nan 0.000 0.437 222 L N 0.822 121.960 121.223 -0.141 0.000 2.017 222 L HA -0.083 4.257 4.340 0.000 0.000 0.208 222 L C 2.305 179.107 176.870 -0.114 0.000 1.073 222 L CA 1.990 56.699 54.840 -0.219 0.000 0.745 222 L CB -0.737 41.197 42.059 -0.209 0.000 0.894 222 L HN 0.148 nan 8.230 nan 0.000 0.432 223 A N -0.818 121.999 122.820 -0.004 0.000 1.908 223 A HA -0.261 4.060 4.320 0.000 0.000 0.218 223 A C 2.308 180.162 177.584 0.449 0.000 1.181 223 A CA 2.033 54.227 52.037 0.261 0.000 0.627 223 A CB -0.566 18.473 19.000 0.064 0.000 0.818 223 A HN 0.406 nan 8.150 nan 0.000 0.445 224 K N -0.379 120.180 120.400 0.266 0.000 2.057 224 K HA -0.058 4.262 4.320 0.000 0.000 0.207 224 K C 1.995 178.636 176.600 0.069 0.000 1.049 224 K CA 1.365 57.807 56.287 0.259 0.000 0.931 224 K CB -0.822 31.766 32.500 0.146 0.000 0.714 224 K HN 0.437 nan 8.250 nan 0.000 0.440 225 G N -1.112 107.629 108.800 -0.099 0.000 2.432 225 G HA2 -0.204 3.757 3.960 0.000 0.000 0.219 225 G HA3 -0.204 3.757 3.960 0.000 0.000 0.219 225 G C 1.276 175.959 174.900 -0.361 0.000 1.135 225 G CA 0.544 45.471 45.100 -0.288 0.000 0.767 225 G HN 0.281 nan 8.290 nan 0.000 0.550 226 F N -1.307 118.535 119.950 -0.180 0.000 2.698 226 F HA 0.361 4.888 4.527 0.000 0.000 0.295 226 F C 0.378 175.732 175.800 -0.743 0.000 1.124 226 F CA -0.200 57.520 58.000 -0.465 0.000 1.426 226 F CB 0.528 39.183 39.000 -0.576 0.000 1.120 226 F HN -0.017 nan 8.300 nan 0.000 0.583 227 F N 0.378 120.350 119.950 0.037 0.000 2.577 227 F HA 0.287 4.814 4.527 0.000 0.000 0.342 227 F C -1.726 173.933 175.800 -0.235 0.000 1.479 227 F CA -2.108 55.808 58.000 -0.139 0.000 1.110 227 F CB 0.037 38.857 39.000 -0.300 0.000 1.306 227 F HN -0.240 nan 8.300 nan 0.000 0.554 228 P HA -0.162 nan 4.420 nan 0.000 0.219 228 P C 1.722 178.988 177.300 -0.056 0.000 1.146 228 P CA 1.590 64.665 63.100 -0.041 0.000 0.808 228 P CB 0.310 31.985 31.700 -0.042 0.000 0.779 229 G N 0.101 108.871 108.800 -0.051 0.000 2.402 229 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 229 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 229 G C 1.727 176.574 174.900 -0.088 0.000 1.162 229 G CA 0.860 45.936 45.100 -0.041 0.000 0.777 229 G HN 0.261 nan 8.290 nan 0.000 0.539 230 S N 1.102 116.668 115.700 -0.222 0.000 2.387 230 S HA 0.107 4.577 4.470 0.000 0.000 0.226 230 S C 2.752 177.136 174.600 -0.360 0.000 1.026 230 S CA 0.919 58.887 58.200 -0.387 0.000 0.972 230 S CB -0.293 62.393 63.200 -0.857 0.000 0.814 230 S HN 0.548 nan 8.310 nan 0.000 0.477 231 A N 2.106 124.691 122.820 -0.391 0.000 1.978 231 A HA -0.225 4.095 4.320 0.000 0.000 0.220 231 A C 2.164 179.792 177.584 0.074 0.000 1.170 231 A CA 1.694 53.754 52.037 0.038 0.000 0.636 231 A CB -0.651 18.423 19.000 0.122 0.000 0.810 231 A HN 0.739 nan 8.150 nan 0.000 0.448 232 Q N -0.480 119.329 119.800 0.015 0.000 2.269 232 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 232 Q C 1.815 177.844 176.000 0.049 0.000 0.946 232 Q CA 1.601 57.424 55.803 0.034 0.000 0.877 232 Q CB -0.467 28.281 28.738 0.016 0.000 0.963 232 Q HN 0.607 nan 8.270 nan 0.000 0.472 233 S N -0.947 114.782 115.700 0.049 0.000 2.496 233 S HA 0.104 4.574 4.470 0.000 0.000 0.224 233 S C 0.478 175.148 174.600 0.117 0.000 0.996 233 S CA -0.065 58.180 58.200 0.075 0.000 0.927 233 S CB 0.302 63.547 63.200 0.075 0.000 0.774 233 S HN 0.481 nan 8.310 nan 0.000 0.524 234 C N 1.108 120.490 119.300 0.137 0.000 2.701 234 C HA 0.507 4.967 4.460 0.000 0.000 0.336 234 C C 1.021 176.106 174.990 0.158 0.000 1.123 234 C CA -0.572 58.543 59.018 0.162 0.000 1.326 234 C CB 1.220 29.079 27.740 0.199 0.000 1.833 234 C HN 0.572 nan 8.230 nan 0.000 0.473 235 E N 2.688 122.961 120.200 0.121 0.000 2.268 235 E HA 0.011 4.361 4.350 0.000 0.000 0.195 235 E C 0.939 177.594 176.600 0.091 0.000 0.995 235 E CA 1.063 57.527 56.400 0.106 0.000 0.836 235 E CB 0.210 29.960 29.700 0.084 0.000 0.763 235 E HN 0.686 nan 8.360 nan 0.000 0.491 236 A N 0.614 123.471 122.820 0.061 0.000 3.365 236 A HA 0.207 4.527 4.320 0.000 0.000 0.258 236 A C 0.565 178.050 177.584 -0.166 0.000 0.964 236 A CA -0.592 51.432 52.037 -0.023 0.000 0.988 236 A CB -0.859 18.160 19.000 0.032 0.000 1.193 236 A HN 0.324 nan 8.150 nan 0.000 0.508 237 F N -0.658 119.146 119.950 -0.244 0.000 2.236 237 F HA -0.164 4.364 4.527 0.000 0.000 0.302 237 F C 1.168 176.693 175.800 -0.458 0.000 1.073 237 F CA 1.449 59.094 58.000 -0.591 0.000 1.336 237 F CB -0.648 38.158 39.000 -0.323 0.000 1.040 237 F HN 0.284 nan 8.300 nan 0.000 0.507 238 L N 0.408 121.157 121.223 -0.790 0.000 2.265 238 L HA -0.127 4.214 4.340 0.000 0.000 0.215 238 L C 2.553 179.385 176.870 -0.063 0.000 1.117 238 L CA 1.113 55.707 54.840 -0.410 0.000 0.782 238 L CB -0.643 41.214 42.059 -0.337 0.000 0.914 238 L HN 0.174 nan 8.230 nan 0.000 0.441 239 R N -0.920 119.547 120.500 -0.055 0.000 2.285 239 R HA -0.109 4.231 4.340 0.000 0.000 0.213 239 R C 1.720 178.117 176.300 0.162 0.000 1.068 239 R CA 0.639 56.788 56.100 0.081 0.000 1.004 239 R CB -0.361 29.997 30.300 0.095 0.000 0.873 239 R HN 0.588 nan 8.270 nan 0.000 0.467 240 H N 0.784 119.895 119.070 0.069 0.000 2.546 240 H HA 0.037 4.594 4.556 0.001 0.000 0.277 240 H C 0.160 175.501 175.328 0.021 0.000 1.004 240 H CA 0.014 56.094 56.048 0.054 0.000 1.231 240 H CB 0.152 29.957 29.762 0.072 0.000 1.382 240 H HN -0.006 nan 8.280 nan 0.000 0.580 241 K N -0.373 120.109 120.400 0.137 0.000 3.077 241 K HA -0.229 4.091 4.320 0.000 0.000 0.264 241 K C 0.094 176.730 176.600 0.059 0.000 1.008 241 K CA 0.643 56.971 56.287 0.069 0.000 0.740 241 K CB -1.108 31.379 32.500 -0.022 0.000 1.273 241 K HN 0.454 nan 8.250 nan 0.000 0.477 242 M N -0.850 118.783 119.600 0.055 0.000 2.300 242 M HA 0.025 4.505 4.480 0.000 0.000 0.313 242 M C -0.155 176.120 176.300 -0.042 0.000 0.988 242 M CA 0.190 55.472 55.300 -0.030 0.000 1.012 242 M CB 1.271 33.806 32.600 -0.108 0.000 1.586 242 M HN -0.013 nan 8.290 nan 0.000 0.562 243 T N 2.617 117.181 114.554 0.018 0.000 2.749 243 T HA 0.598 4.949 4.350 0.000 0.000 0.287 243 T C -0.384 174.445 174.700 0.215 0.000 0.970 243 T CA -0.243 61.867 62.100 0.016 0.000 0.980 243 T CB 1.204 70.038 68.868 -0.056 0.000 0.924 243 T HN 0.117 nan 8.240 nan 0.000 0.456 244 L N 4.505 125.899 121.223 0.285 0.000 2.322 244 L HA 0.675 5.016 4.340 0.000 0.000 0.281 244 L C -0.501 176.701 176.870 0.553 0.000 1.014 244 L CA -0.921 54.186 54.840 0.445 0.000 0.815 244 L CB 1.490 43.777 42.059 0.380 0.000 1.247 244 L HN 0.524 nan 8.230 nan 0.000 0.421 245 I N 1.816 122.754 120.570 0.613 0.000 2.512 245 I HA 0.201 4.371 4.170 0.000 0.000 0.287 245 I C 0.146 176.283 176.117 0.034 0.000 1.069 245 I CA -0.389 61.077 61.300 0.276 0.000 1.056 245 I CB 2.415 40.429 38.000 0.023 0.000 1.229 245 I HN 0.649 nan 8.210 nan 0.000 0.429 246 S N 6.823 122.231 115.700 -0.487 0.000 2.585 246 S HA 0.340 4.811 4.470 0.000 0.000 0.273 246 S C -1.498 172.585 174.600 -0.862 0.000 1.339 246 S CA -0.871 56.486 58.200 -1.406 0.000 1.028 246 S CB 0.955 63.325 63.200 -1.384 0.000 0.906 246 S HN 0.514 nan 8.310 nan 0.000 0.528 247 P HA -0.118 nan 4.420 nan 0.000 0.218 247 P C 1.591 178.719 177.300 -0.287 0.000 1.148 247 P CA 1.038 63.745 63.100 -0.655 0.000 0.822 247 P CB -0.091 31.451 31.700 -0.264 0.000 0.784 248 L N -1.702 119.358 121.223 -0.272 0.000 2.083 248 L HA -0.133 4.207 4.340 0.000 0.000 0.209 248 L C 2.843 179.672 176.870 -0.068 0.000 1.083 248 L CA 1.232 56.011 54.840 -0.102 0.000 0.752 248 L CB -0.780 41.211 42.059 -0.112 0.000 0.899 248 L HN -0.043 nan 8.230 nan 0.000 0.433 249 M N -0.553 118.958 119.600 -0.148 0.000 2.200 249 M HA -0.135 4.345 4.480 0.000 0.000 0.265 249 M C 2.330 178.664 176.300 0.057 0.000 1.066 249 M CA 1.598 56.878 55.300 -0.033 0.000 1.127 249 M CB -0.672 31.832 32.600 -0.160 0.000 1.379 249 M HN 0.244 nan 8.290 nan 0.000 0.420 250 L N -0.588 120.578 121.223 -0.094 0.000 2.046 250 L HA -0.252 4.088 4.340 0.000 0.000 0.208 250 L C 2.539 179.512 176.870 0.171 0.000 1.077 250 L CA 1.274 56.090 54.840 -0.041 0.000 0.747 250 L CB -0.767 41.107 42.059 -0.308 0.000 0.896 250 L HN 0.330 nan 8.230 nan 0.000 0.432 251 K N 0.829 121.367 120.400 0.230 0.000 2.009 251 K HA -0.258 4.062 4.320 0.000 0.000 0.210 251 K C 2.247 178.915 176.600 0.114 0.000 1.049 251 K CA 1.670 58.099 56.287 0.236 0.000 0.929 251 K CB -0.035 32.596 32.500 0.217 0.000 0.714 251 K HN 0.078 nan 8.250 nan 0.000 0.440 252 K N -0.378 120.074 120.400 0.086 0.000 2.113 252 K HA -0.189 4.132 4.320 0.000 0.000 0.208 252 K C 1.018 177.526 176.600 -0.153 0.000 1.047 252 K CA 1.635 57.906 56.287 -0.026 0.000 0.928 252 K CB -0.063 32.429 32.500 -0.013 0.000 0.716 252 K HN 0.211 nan 8.250 nan 0.000 0.446 253 Y N -0.170 120.139 120.300 0.015 0.000 2.532 253 Y HA 0.242 4.792 4.550 0.001 0.000 0.283 253 Y C 0.992 176.885 175.900 -0.012 0.000 1.181 253 Y CA 0.196 58.297 58.100 0.003 0.000 1.256 253 Y CB 0.732 39.198 38.460 0.010 0.000 1.112 253 Y HN 0.291 nan 8.280 nan 0.000 0.521 254 G N 1.178 110.025 108.800 0.078 0.000 2.249 254 G HA2 -0.309 3.652 3.960 0.000 0.000 0.273 254 G HA3 -0.309 3.652 3.960 0.000 0.000 0.273 254 G C 0.005 174.919 174.900 0.024 0.000 1.036 254 G CA 0.042 45.163 45.100 0.034 0.000 0.824 254 G HN 0.399 nan 8.290 nan 0.000 0.504 255 I N 2.441 123.056 120.570 0.075 0.000 2.301 255 I HA 0.223 4.394 4.170 0.000 0.000 0.292 255 I C -1.450 174.752 176.117 0.141 0.000 1.046 255 I CA -2.190 59.135 61.300 0.042 0.000 1.282 255 I CB 1.177 39.174 38.000 -0.004 0.000 1.409 255 I HN -0.032 nan 8.210 nan 0.000 0.484 256 P HA 0.138 nan 4.420 nan 0.000 0.268 256 P C -0.980 176.472 177.300 0.253 0.000 1.204 256 P CA 0.394 63.516 63.100 0.036 0.000 0.768 256 P CB 0.510 32.134 31.700 -0.127 0.000 0.842 257 F N -0.444 119.568 119.950 0.104 0.000 2.817 257 F HA 0.729 5.256 4.527 0.001 0.000 0.317 257 F C -1.926 173.993 175.800 0.199 0.000 1.168 257 F CA -1.062 57.053 58.000 0.191 0.000 0.911 257 F CB 1.159 40.312 39.000 0.255 0.000 1.337 257 F HN 0.151 nan 8.300 nan 0.000 0.464 258 D N 0.480 121.135 120.400 0.425 0.000 2.552 258 D HA 0.496 5.136 4.640 0.000 0.000 0.239 258 D C -1.706 174.856 176.300 0.437 0.000 1.139 258 D CA -0.500 53.645 54.000 0.240 0.000 0.914 258 D CB 2.918 43.796 40.800 0.130 0.000 1.461 258 D HN 0.699 nan 8.370 nan 0.000 0.462 259 K N 0.176 120.740 120.400 0.272 0.000 2.281 259 K HA 0.790 5.111 4.320 0.000 0.000 0.242 259 K C -1.289 175.307 176.600 -0.008 0.000 0.971 259 K CA -1.157 55.221 56.287 0.151 0.000 0.834 259 K CB 2.935 35.536 32.500 0.169 0.000 1.181 259 K HN 0.149 nan 8.250 nan 0.000 0.435 260 V N 0.689 120.537 119.914 -0.111 0.000 3.036 260 V HA 0.301 4.421 4.120 0.000 0.000 0.288 260 V C -1.766 174.220 176.094 -0.180 0.000 1.407 260 V CA -0.358 61.856 62.300 -0.145 0.000 0.983 260 V CB 2.518 34.286 31.823 -0.090 0.000 1.128 260 V HN 0.833 nan 8.190 nan 0.000 0.439 261 T N 5.767 120.182 114.554 -0.232 0.000 2.797 261 T HA 0.459 4.809 4.350 0.000 0.000 0.279 261 T C -0.738 173.885 174.700 -0.128 0.000 0.991 261 T CA -0.160 61.824 62.100 -0.193 0.000 0.979 261 T CB 1.368 70.066 68.868 -0.283 0.000 0.943 261 T HN 0.816 nan 8.240 nan 0.000 0.444 262 Q N 2.707 122.471 119.800 -0.060 0.000 2.256 262 Q HA 0.358 4.698 4.340 0.000 0.000 0.257 262 Q C -0.787 175.140 176.000 -0.121 0.000 0.936 262 Q CA -0.517 55.233 55.803 -0.089 0.000 0.903 262 Q CB 1.002 29.732 28.738 -0.013 0.000 1.263 262 Q HN 0.616 nan 8.270 nan 0.000 0.440 263 E N 1.359 121.478 120.200 -0.134 0.000 2.263 263 E HA 0.502 4.852 4.350 0.000 0.000 0.264 263 E C -0.932 175.563 176.600 -0.175 0.000 0.923 263 E CA -0.988 55.331 56.400 -0.134 0.000 0.802 263 E CB 1.620 31.270 29.700 -0.084 0.000 1.228 263 E HN 0.805 nan 8.360 nan 0.000 0.417 264 A N 0.586 123.309 122.820 -0.161 0.000 2.598 264 A HA 0.266 4.586 4.320 0.000 0.000 0.239 264 A C 1.210 178.670 177.584 -0.207 0.000 1.032 264 A CA 1.330 53.243 52.037 -0.206 0.000 0.760 264 A CB -0.827 18.125 19.000 -0.081 0.000 0.946 264 A HN 0.907 nan 8.150 nan 0.000 0.512 265 G N 1.686 110.254 108.800 -0.387 0.000 2.176 265 G HA2 -0.192 3.768 3.960 0.000 0.000 0.253 265 G HA3 -0.192 3.768 3.960 0.000 0.000 0.253 265 G C -0.053 174.753 174.900 -0.157 0.000 0.979 265 G CA 0.534 45.521 45.100 -0.189 0.000 0.641 265 G HN 0.922 nan 8.290 nan 0.000 0.530 266 E N -0.745 119.255 120.200 -0.333 0.000 2.202 266 E HA 0.664 5.015 4.350 0.000 0.000 0.272 266 E C -0.800 175.663 176.600 -0.228 0.000 0.951 266 E CA -0.851 55.436 56.400 -0.189 0.000 0.813 266 E CB 1.207 30.820 29.700 -0.145 0.000 1.151 266 E HN 0.140 nan 8.360 nan 0.000 0.398 267 F N 1.728 121.716 119.950 0.063 0.000 2.422 267 F HA 0.394 4.921 4.527 0.000 0.000 0.333 267 F C 0.219 176.017 175.800 -0.003 0.000 1.095 267 F CA -0.768 57.319 58.000 0.145 0.000 1.038 267 F CB 1.057 40.238 39.000 0.302 0.000 1.156 267 F HN 0.118 nan 8.300 nan 0.000 0.483 268 M N 4.586 124.260 119.600 0.125 0.000 2.393 268 M HA 0.497 4.977 4.480 0.000 0.000 0.316 268 M C -0.854 175.392 176.300 -0.090 0.000 1.087 268 M CA -0.621 54.546 55.300 -0.222 0.000 0.937 268 M CB 2.069 34.149 32.600 -0.866 0.000 1.668 268 M HN 0.436 nan 8.290 nan 0.000 0.438 269 I N 1.603 122.101 120.570 -0.120 0.000 2.465 269 I HA 0.373 4.543 4.170 0.000 0.000 0.291 269 I C -0.171 175.747 176.117 -0.332 0.000 1.014 269 I CA -0.386 60.833 61.300 -0.134 0.000 1.093 269 I CB 2.418 40.354 38.000 -0.107 0.000 1.267 269 I HN 0.557 nan 8.210 nan 0.000 0.431 270 T N 5.841 120.171 114.554 -0.374 0.000 2.829 270 T HA 0.548 4.898 4.350 0.000 0.000 0.282 270 T C -0.513 173.847 174.700 -0.567 0.000 0.990 270 T CA -0.213 61.655 62.100 -0.386 0.000 1.028 270 T CB 0.654 69.300 68.868 -0.371 0.000 0.951 270 T HN 0.091 nan 8.240 nan 0.000 0.460 271 F N 2.465 122.267 119.950 -0.247 0.000 2.483 271 F HA 0.444 4.971 4.527 0.001 0.000 0.329 271 F C -2.042 173.428 175.800 -0.551 0.000 1.064 271 F CA -2.796 54.913 58.000 -0.486 0.000 0.986 271 F CB 0.587 39.414 39.000 -0.288 0.000 1.218 271 F HN 0.304 nan 8.300 nan 0.000 0.484 272 P HA -0.115 nan 4.420 nan 0.000 0.258 272 P C -0.545 176.564 177.300 -0.318 0.000 1.172 272 P CA 0.945 63.682 63.100 -0.605 0.000 0.762 272 P CB -0.197 30.831 31.700 -1.119 0.000 0.764 273 Y N 1.822 121.983 120.300 -0.232 0.000 4.490 273 Y HA -0.213 4.337 4.550 0.000 0.000 0.233 273 Y C 0.552 176.356 175.900 -0.161 0.000 1.101 273 Y CA 1.222 59.239 58.100 -0.139 0.000 2.010 273 Y CB -1.674 36.845 38.460 0.099 0.000 1.622 273 Y HN 0.465 nan 8.280 nan 0.000 0.675 274 G N 1.186 109.874 108.800 -0.187 0.000 2.350 274 G HA2 0.398 4.358 3.960 0.000 0.000 0.306 274 G HA3 0.398 4.358 3.960 0.000 0.000 0.306 274 G C -0.776 174.130 174.900 0.010 0.000 1.094 274 G CA -0.381 44.690 45.100 -0.048 0.000 0.953 274 G HN 0.301 nan 8.290 nan 0.000 0.420 275 Y N 3.447 123.779 120.300 0.053 0.000 2.359 275 Y HA 0.283 4.833 4.550 0.000 0.000 0.330 275 Y C 1.297 177.484 175.900 0.479 0.000 1.143 275 Y CA 0.281 58.476 58.100 0.159 0.000 1.318 275 Y CB 0.765 39.283 38.460 0.097 0.000 1.234 275 Y HN 0.666 nan 8.280 nan 0.000 0.522 276 H N 0.712 120.008 119.070 0.376 0.000 3.008 276 H HA 0.925 5.481 4.556 0.000 0.000 0.354 276 H C -1.603 173.540 175.328 -0.307 0.000 1.252 276 H CA -1.371 54.758 56.048 0.136 0.000 1.117 276 H CB 1.353 31.289 29.762 0.291 0.000 1.857 276 H HN 0.683 nan 8.280 nan 0.000 0.547 277 A N -0.139 122.324 122.820 -0.594 0.000 2.586 277 A HA 0.823 5.143 4.320 0.000 0.000 0.290 277 A C -0.590 176.194 177.584 -1.333 0.000 1.086 277 A CA -0.163 51.192 52.037 -1.136 0.000 0.665 277 A CB 1.527 19.514 19.000 -1.689 0.000 1.279 277 A HN 1.519 nan 8.150 nan 0.000 0.423 278 G N -1.449 106.165 108.800 -1.977 0.000 2.325 278 G HA2 0.739 4.699 3.960 0.000 0.000 0.295 278 G HA3 0.739 4.699 3.960 0.000 0.000 0.295 278 G C -1.378 172.912 174.900 -1.016 0.000 1.274 278 G CA 0.312 44.593 45.100 -1.366 0.000 0.857 278 G HN 2.194 nan 8.290 nan 0.000 0.499 279 F N -1.333 118.253 119.950 -0.606 0.000 2.693 279 F HA 0.731 5.258 4.527 0.000 0.000 0.309 279 F C -1.078 174.632 175.800 -0.149 0.000 1.129 279 F CA -1.681 56.031 58.000 -0.481 0.000 0.948 279 F CB 1.008 39.397 39.000 -1.018 0.000 1.315 279 F HN 0.377 nan 8.300 nan 0.000 0.447 280 N N 0.907 119.711 118.700 0.174 0.000 2.498 280 N HA 0.184 4.925 4.740 0.000 0.000 0.287 280 N C 0.243 176.126 175.510 0.622 0.000 1.097 280 N CA -0.383 52.823 53.050 0.261 0.000 0.973 280 N CB 1.022 39.580 38.487 0.119 0.000 1.153 280 N HN 0.745 nan 8.380 nan 0.000 0.472 281 H N 0.355 119.634 119.070 0.348 0.000 2.372 281 H HA 0.191 4.747 4.556 0.000 0.000 0.301 281 H C 1.356 176.910 175.328 0.376 0.000 1.065 281 H CA 0.946 57.240 56.048 0.410 0.000 1.364 281 H CB 0.184 30.080 29.762 0.225 0.000 1.406 281 H HN 0.725 nan 8.280 nan 0.000 0.521 282 G N -1.553 107.512 108.800 0.443 0.000 2.677 282 G HA2 0.204 4.164 3.960 0.000 0.000 0.283 282 G HA3 0.204 4.164 3.960 0.000 0.000 0.283 282 G C -1.349 173.786 174.900 0.391 0.000 1.221 282 G CA -0.841 44.495 45.100 0.393 0.000 0.851 282 G HN 0.082 nan 8.290 nan 0.000 0.504 283 F N 2.458 122.561 119.950 0.256 0.000 2.593 283 F HA 0.386 4.914 4.527 0.001 0.000 0.393 283 F C 0.130 176.108 175.800 0.296 0.000 1.037 283 F CA -0.222 57.959 58.000 0.303 0.000 1.195 283 F CB -0.018 39.147 39.000 0.275 0.000 1.034 283 F HN 0.300 nan 8.300 nan 0.000 0.552 284 N N 3.875 122.439 118.700 -0.226 0.000 2.571 284 N HA 0.535 5.275 4.740 0.000 0.000 0.273 284 N C -1.844 173.325 175.510 -0.568 0.000 1.340 284 N CA -0.397 52.454 53.050 -0.333 0.000 0.789 284 N CB 2.018 40.447 38.487 -0.098 0.000 1.514 284 N HN 0.674 nan 8.380 nan 0.000 0.499 285 C N 1.210 120.062 119.300 -0.747 0.000 2.833 285 C HA 0.854 5.314 4.460 0.000 0.000 0.383 285 C C -0.982 173.612 174.990 -0.660 0.000 1.058 285 C CA -0.244 58.219 59.018 -0.926 0.000 1.259 285 C CB -0.742 26.075 27.740 -1.540 0.000 1.726 285 C HN 0.758 nan 8.230 nan 0.000 0.484 286 A N 4.233 126.810 122.820 -0.404 0.000 2.430 286 A HA 0.956 5.276 4.320 0.000 0.000 0.300 286 A C -1.070 176.520 177.584 0.011 0.000 1.124 286 A CA -0.427 51.486 52.037 -0.207 0.000 0.766 286 A CB 1.566 20.463 19.000 -0.172 0.000 1.328 286 A HN 0.914 nan 8.150 nan 0.000 0.424 287 E N -0.141 120.127 120.200 0.114 0.000 2.314 287 E HA 0.644 4.994 4.350 0.000 0.000 0.272 287 E C -0.893 175.860 176.600 0.256 0.000 0.884 287 E CA -0.366 56.194 56.400 0.267 0.000 0.753 287 E CB 1.795 31.750 29.700 0.425 0.000 1.213 287 E HN 0.995 nan 8.360 nan 0.000 0.432 288 S N 2.062 117.938 115.700 0.293 0.000 2.615 288 S HA 0.758 5.228 4.470 0.000 0.000 0.269 288 S C -0.874 173.827 174.600 0.168 0.000 1.161 288 S CA -0.593 57.740 58.200 0.222 0.000 0.817 288 S CB 2.097 65.396 63.200 0.165 0.000 1.131 288 S HN 0.504 nan 8.310 nan 0.000 0.467 289 T N 0.321 114.930 114.554 0.092 0.000 2.733 289 T HA 0.469 4.819 4.350 0.000 0.000 0.312 289 T C -1.937 172.771 174.700 0.015 0.000 1.590 289 T CA -0.688 61.412 62.100 -0.000 0.000 1.005 289 T CB 1.225 70.059 68.868 -0.057 0.000 1.528 289 T HN 0.704 nan 8.240 nan 0.000 0.496 290 N N 0.721 119.391 118.700 -0.050 0.000 2.482 290 N HA 0.795 5.535 4.740 0.000 0.000 0.279 290 N C -0.859 174.619 175.510 -0.054 0.000 1.182 290 N CA -0.214 52.776 53.050 -0.100 0.000 0.969 290 N CB 1.247 39.632 38.487 -0.170 0.000 1.201 290 N HN 0.627 nan 8.380 nan 0.000 0.523 291 F N -2.097 117.704 119.950 -0.248 0.000 2.713 291 F HA 0.833 5.361 4.527 0.000 0.000 0.311 291 F C -1.436 174.119 175.800 -0.409 0.000 1.141 291 F CA -1.219 56.592 58.000 -0.315 0.000 0.939 291 F CB 0.798 39.618 39.000 -0.300 0.000 1.325 291 F HN 0.489 nan 8.300 nan 0.000 0.453 292 A N 0.583 123.272 122.820 -0.219 0.000 2.435 292 A HA 0.939 5.260 4.320 0.000 0.000 0.296 292 A C -1.009 176.477 177.584 -0.163 0.000 1.147 292 A CA -0.718 51.070 52.037 -0.415 0.000 0.775 292 A CB 1.760 20.304 19.000 -0.761 0.000 1.340 292 A HN 1.006 nan 8.150 nan 0.000 0.427 293 T N -1.098 113.438 114.554 -0.029 0.000 2.787 293 T HA 0.367 4.717 4.350 0.000 0.000 0.297 293 T C 0.986 175.723 174.700 0.062 0.000 1.221 293 T CA -0.619 61.467 62.100 -0.023 0.000 1.006 293 T CB 1.534 70.355 68.868 -0.077 0.000 1.328 293 T HN 0.596 nan 8.240 nan 0.000 0.509 294 R N 0.256 120.718 120.500 -0.063 0.000 2.096 294 R HA 0.005 4.345 4.340 0.000 0.000 0.235 294 R C 2.347 178.645 176.300 -0.003 0.000 1.127 294 R CA 1.131 57.148 56.100 -0.139 0.000 0.968 294 R CB -0.100 30.106 30.300 -0.158 0.000 0.861 294 R HN 0.398 nan 8.270 nan 0.000 0.440 295 R N -0.043 120.508 120.500 0.085 0.000 2.152 295 R HA -0.196 4.144 4.340 0.000 0.000 0.232 295 R C 1.903 178.342 176.300 0.232 0.000 1.117 295 R CA 1.485 57.667 56.100 0.137 0.000 0.981 295 R CB -0.230 30.160 30.300 0.150 0.000 0.870 295 R HN 0.336 nan 8.270 nan 0.000 0.451 296 W N 0.956 122.316 121.300 0.101 0.000 2.402 296 W HA -0.091 4.570 4.660 0.000 0.000 0.286 296 W C 1.315 177.849 176.519 0.024 0.000 1.221 296 W CA 1.001 58.391 57.345 0.075 0.000 1.257 296 W CB -0.183 29.302 29.460 0.041 0.000 1.120 296 W HN -0.004 nan 8.180 nan 0.000 0.551 297 I N 0.964 121.276 120.570 -0.429 0.000 2.113 297 I HA -0.405 3.765 4.170 0.000 0.000 0.242 297 I C 2.565 178.264 176.117 -0.697 0.000 1.057 297 I CA 1.891 62.725 61.300 -0.777 0.000 1.314 297 I CB -0.713 37.094 38.000 -0.322 0.000 1.022 297 I HN -0.017 nan 8.210 nan 0.000 0.408 298 E N 0.176 120.136 120.200 -0.400 0.000 2.085 298 E HA -0.219 4.131 4.350 0.000 0.000 0.194 298 E C 2.156 178.504 176.600 -0.420 0.000 0.994 298 E CA 1.613 57.796 56.400 -0.362 0.000 0.801 298 E CB -0.327 29.189 29.700 -0.306 0.000 0.743 298 E HN 0.561 nan 8.360 nan 0.000 0.453 299 Y N 0.288 120.314 120.300 -0.457 0.000 2.145 299 Y HA -0.121 4.429 4.550 0.000 0.000 0.286 299 Y C 2.552 178.176 175.900 -0.460 0.000 1.145 299 Y CA 1.364 59.246 58.100 -0.363 0.000 1.148 299 Y CB -0.869 37.449 38.460 -0.236 0.000 0.981 299 Y HN 0.122 nan 8.280 nan 0.000 0.507 300 G N 0.139 108.451 108.800 -0.813 0.000 2.469 300 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 300 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 300 G C 1.623 176.325 174.900 -0.330 0.000 1.150 300 G CA 1.122 45.776 45.100 -0.743 0.000 0.763 300 G HN 0.336 nan 8.290 nan 0.000 0.561 301 K N -0.101 120.091 120.400 -0.347 0.000 2.211 301 K HA -0.034 4.286 4.320 0.000 0.000 0.203 301 K C 2.305 178.903 176.600 -0.003 0.000 1.050 301 K CA 1.026 57.255 56.287 -0.097 0.000 0.945 301 K CB -0.010 32.411 32.500 -0.130 0.000 0.732 301 K HN 0.381 nan 8.250 nan 0.000 0.451 302 Q N -0.072 119.673 119.800 -0.092 0.000 2.247 302 Q HA 0.207 4.548 4.340 0.000 0.000 0.211 302 Q C -0.197 175.781 176.000 -0.037 0.000 0.861 302 Q CA -0.424 55.337 55.803 -0.069 0.000 0.949 302 Q CB 1.043 29.690 28.738 -0.151 0.000 1.115 302 Q HN 0.165 nan 8.270 nan 0.000 0.507 303 A N 1.077 123.897 122.820 0.000 0.000 2.546 303 A HA 0.175 4.496 4.320 0.000 0.000 0.243 303 A C 0.139 177.767 177.584 0.073 0.000 1.063 303 A CA 0.012 52.088 52.037 0.065 0.000 0.757 303 A CB 0.248 19.320 19.000 0.120 0.000 0.991 303 A HN 0.099 nan 8.150 nan 0.000 0.503 304 V N 4.829 124.795 119.914 0.086 0.000 2.432 304 V HA 0.301 4.422 4.120 0.000 0.000 0.275 304 V C 0.409 176.563 176.094 0.100 0.000 1.043 304 V CA -0.041 62.310 62.300 0.084 0.000 0.925 304 V CB 0.588 32.463 31.823 0.086 0.000 0.985 304 V HN 0.709 nan 8.190 nan 0.000 0.466 305 L N 3.712 124.991 121.223 0.093 0.000 2.332 305 L HA 0.527 4.867 4.340 0.000 0.000 0.269 305 L C 0.359 177.289 176.870 0.100 0.000 1.016 305 L CA -0.593 54.308 54.840 0.101 0.000 0.809 305 L CB 1.700 43.821 42.059 0.104 0.000 1.280 305 L HN 0.734 nan 8.230 nan 0.000 0.447 306 C N 1.047 120.415 119.300 0.114 0.000 2.633 306 C HA 0.137 4.597 4.460 0.000 0.000 0.415 306 C C 1.571 176.642 174.990 0.135 0.000 1.393 306 C CA -0.019 59.084 59.018 0.141 0.000 1.700 306 C CB -0.348 27.513 27.740 0.202 0.000 2.541 306 C HN 0.896 nan 8.230 nan 0.000 0.603 307 S N 2.749 118.530 115.700 0.135 0.000 2.554 307 S HA 0.037 4.508 4.470 0.000 0.000 0.226 307 S C 1.006 175.674 174.600 0.115 0.000 0.980 307 S CA 0.344 58.610 58.200 0.111 0.000 0.939 307 S CB -0.661 62.593 63.200 0.092 0.000 0.832 307 S HN 1.123 nan 8.310 nan 0.000 0.486 308 C N 0.376 119.767 119.300 0.152 0.000 3.188 308 C HA 0.504 4.964 4.460 0.000 0.000 0.315 308 C C 0.833 175.877 174.990 0.090 0.000 1.285 308 C CA -0.828 58.267 59.018 0.128 0.000 1.729 308 C CB -0.813 27.026 27.740 0.166 0.000 2.257 308 C HN 0.341 nan 8.230 nan 0.000 0.645 309 R N 1.545 122.103 120.500 0.097 0.000 2.460 309 R HA 0.387 4.727 4.340 0.000 0.000 0.303 309 R C 0.302 176.639 176.300 0.063 0.000 0.968 309 R CA -0.317 55.817 56.100 0.056 0.000 0.889 309 R CB 1.058 31.382 30.300 0.040 0.000 1.123 309 R HN 0.304 nan 8.270 nan 0.000 0.455 310 K N 0.881 121.310 120.400 0.048 0.000 2.417 310 K HA 0.019 4.340 4.320 0.000 0.000 0.196 310 K C -0.018 176.610 176.600 0.048 0.000 1.023 310 K CA 0.320 56.636 56.287 0.048 0.000 1.122 310 K CB 0.469 32.993 32.500 0.040 0.000 0.850 310 K HN 0.485 nan 8.250 nan 0.000 0.521 311 D N 1.295 121.724 120.400 0.048 0.000 2.650 311 D HA 0.062 4.702 4.640 0.000 0.000 0.265 311 D C -0.467 175.867 176.300 0.057 0.000 1.339 311 D CA -0.178 53.851 54.000 0.048 0.000 0.816 311 D CB 0.452 41.276 40.800 0.039 0.000 1.091 311 D HN 0.083 nan 8.370 nan 0.000 0.483 312 M N 0.160 119.801 119.600 0.068 0.000 2.249 312 M HA 0.313 4.793 4.480 0.000 0.000 0.351 312 M C -0.530 175.819 176.300 0.082 0.000 1.180 312 M CA -0.396 54.953 55.300 0.082 0.000 1.127 312 M CB 1.353 34.015 32.600 0.103 0.000 1.546 312 M HN -0.329 nan 8.290 nan 0.000 0.461 313 V N 4.234 124.196 119.914 0.081 0.000 2.584 313 V HA 0.060 4.181 4.120 0.000 0.000 0.303 313 V C 0.212 176.365 176.094 0.098 0.000 1.035 313 V CA 0.427 62.775 62.300 0.080 0.000 1.172 313 V CB -0.566 31.298 31.823 0.069 0.000 0.896 313 V HN 0.903 nan 8.190 nan 0.000 0.486 314 K N 5.992 126.453 120.400 0.102 0.000 2.601 314 K HA 0.547 4.867 4.320 0.000 0.000 0.249 314 K C -1.422 175.261 176.600 0.139 0.000 0.966 314 K CA -0.636 55.724 56.287 0.122 0.000 0.827 314 K CB 1.383 33.949 32.500 0.110 0.000 1.178 314 K HN 0.599 nan 8.250 nan 0.000 0.437 315 I N 2.502 123.179 120.570 0.178 0.000 2.377 315 I HA 0.129 4.299 4.170 0.000 0.000 0.293 315 I C 0.298 176.574 176.117 0.264 0.000 0.987 315 I CA -0.792 60.640 61.300 0.220 0.000 1.185 315 I CB 1.958 40.114 38.000 0.261 0.000 1.341 315 I HN 0.566 nan 8.210 nan 0.000 0.455 316 S N 6.451 122.307 115.700 0.260 0.000 2.481 316 S HA 0.111 4.581 4.470 0.000 0.000 0.282 316 S C 1.151 175.980 174.600 0.382 0.000 1.243 316 S CA -0.491 57.879 58.200 0.283 0.000 1.078 316 S CB 0.403 63.738 63.200 0.225 0.000 0.916 316 S HN 0.511 nan 8.310 nan 0.000 0.495 317 M N 3.454 123.287 119.600 0.388 0.000 2.558 317 M HA -0.006 4.474 4.480 0.000 0.000 0.255 317 M C 1.798 178.245 176.300 0.246 0.000 1.113 317 M CA 0.530 56.042 55.300 0.353 0.000 1.097 317 M CB -1.294 31.384 32.600 0.131 0.000 1.426 317 M HN 0.762 nan 8.290 nan 0.000 0.488 318 D N 0.480 121.089 120.400 0.348 0.000 2.160 318 D HA -0.198 4.442 4.640 0.000 0.000 0.189 318 D C 1.925 178.348 176.300 0.205 0.000 1.003 318 D CA 1.693 55.922 54.000 0.381 0.000 0.846 318 D CB 0.184 41.243 40.800 0.431 0.000 0.949 318 D HN 0.201 nan 8.370 nan 0.000 0.446 319 V N -0.025 119.935 119.914 0.077 0.000 2.469 319 V HA -0.247 3.873 4.120 0.000 0.000 0.251 319 V C 2.096 178.083 176.094 -0.178 0.000 1.064 319 V CA 1.599 63.825 62.300 -0.124 0.000 1.066 319 V CB -0.596 31.064 31.823 -0.270 0.000 0.667 319 V HN 0.165 nan 8.190 nan 0.000 0.461 320 F N -0.617 119.403 119.950 0.116 0.000 2.163 320 F HA -0.055 4.473 4.527 0.001 0.000 0.297 320 F C 2.303 178.178 175.800 0.126 0.000 1.094 320 F CA 1.873 60.002 58.000 0.215 0.000 1.290 320 F CB -0.684 38.420 39.000 0.174 0.000 1.017 320 F HN 0.016 nan 8.300 nan 0.000 0.483 321 V N 0.476 120.441 119.914 0.085 0.000 2.261 321 V HA -0.288 3.832 4.120 0.000 0.000 0.246 321 V C 2.493 178.638 176.094 0.085 0.000 1.047 321 V CA 2.095 64.366 62.300 -0.049 0.000 1.015 321 V CB -0.752 30.793 31.823 -0.462 0.000 0.642 321 V HN 0.266 nan 8.190 nan 0.000 0.446 322 R N 0.252 120.780 120.500 0.047 0.000 2.105 322 R HA -0.230 4.110 4.340 0.000 0.000 0.239 322 R C 2.380 178.549 176.300 -0.218 0.000 1.135 322 R CA 2.129 58.068 56.100 -0.269 0.000 0.967 322 R CB -0.180 29.771 30.300 -0.581 0.000 0.861 322 R HN 0.475 nan 8.270 nan 0.000 0.442 323 K N -0.992 119.281 120.400 -0.211 0.000 2.098 323 K HA -0.030 4.290 4.320 0.000 0.000 0.203 323 K C 1.249 177.549 176.600 -0.499 0.000 1.051 323 K CA 1.054 57.091 56.287 -0.417 0.000 0.957 323 K CB 0.168 32.299 32.500 -0.616 0.000 0.738 323 K HN 0.141 nan 8.250 nan 0.000 0.447 324 F N 0.091 120.042 119.950 0.002 0.000 2.720 324 F HA 0.213 4.740 4.527 0.001 0.000 0.301 324 F C 0.495 176.297 175.800 0.004 0.000 1.103 324 F CA -0.150 57.861 58.000 0.019 0.000 1.291 324 F CB 0.767 39.806 39.000 0.065 0.000 1.086 324 F HN -0.148 nan 8.300 nan 0.000 0.592 325 Q N 1.159 121.042 119.800 0.139 0.000 2.506 325 Q HA 0.160 4.500 4.340 0.000 0.000 0.380 325 Q C -1.965 174.083 176.000 0.079 0.000 0.867 325 Q CA -1.391 54.464 55.803 0.086 0.000 1.093 325 Q CB 0.780 29.545 28.738 0.045 0.000 1.388 325 Q HN 0.068 nan 8.270 nan 0.000 0.400 326 P HA -0.225 nan 4.420 nan 0.000 0.217 326 P C 0.411 177.765 177.300 0.090 0.000 1.148 326 P CA 1.520 64.644 63.100 0.041 0.000 0.828 326 P CB 0.414 32.102 31.700 -0.020 0.000 0.783 327 E N 0.443 120.685 120.200 0.070 0.000 2.268 327 E HA -0.131 4.219 4.350 0.000 0.000 0.195 327 E C 1.791 178.447 176.600 0.093 0.000 0.995 327 E CA 0.948 57.390 56.400 0.069 0.000 0.836 327 E CB -0.765 28.962 29.700 0.046 0.000 0.763 327 E HN 0.458 nan 8.360 nan 0.000 0.491 328 R N -0.959 119.610 120.500 0.115 0.000 2.397 328 R HA 0.183 4.523 4.340 0.000 0.000 0.241 328 R C 1.195 177.619 176.300 0.207 0.000 0.914 328 R CA -0.093 56.085 56.100 0.129 0.000 1.071 328 R CB -0.258 30.096 30.300 0.090 0.000 1.116 328 R HN 0.083 nan 8.270 nan 0.000 0.524 329 Y N 3.149 123.519 120.300 0.115 0.000 2.081 329 Y HA -0.281 4.269 4.550 0.000 0.000 0.280 329 Y C 2.012 178.046 175.900 0.224 0.000 1.163 329 Y CA 1.737 59.952 58.100 0.192 0.000 1.135 329 Y CB 0.034 38.568 38.460 0.123 0.000 0.970 329 Y HN -0.139 nan 8.280 nan 0.000 0.498 330 K N -0.142 120.360 120.400 0.170 0.000 1.991 330 K HA -0.232 4.089 4.320 0.000 0.000 0.212 330 K C 2.156 178.756 176.600 0.001 0.000 1.049 330 K CA 1.956 58.274 56.287 0.052 0.000 0.932 330 K CB -0.735 31.813 32.500 0.080 0.000 0.717 330 K HN 0.344 nan 8.250 nan 0.000 0.441 331 L N -0.357 120.897 121.223 0.050 0.000 1.976 331 L HA -0.278 4.062 4.340 0.000 0.000 0.223 331 L C 2.505 179.390 176.870 0.026 0.000 1.081 331 L CA 1.975 56.837 54.840 0.037 0.000 0.784 331 L CB -0.739 41.359 42.059 0.065 0.000 0.896 331 L HN 0.425 nan 8.230 nan 0.000 0.438 332 W N 1.348 122.584 121.300 -0.107 0.000 2.317 332 W HA -0.315 4.345 4.660 0.000 0.000 0.318 332 W C 2.688 179.097 176.519 -0.182 0.000 1.227 332 W CA 2.135 59.402 57.345 -0.129 0.000 1.269 332 W CB -0.269 29.119 29.460 -0.121 0.000 1.155 332 W HN -0.077 nan 8.180 nan 0.000 0.484 333 K N 0.533 120.750 120.400 -0.305 0.000 2.160 333 K HA -0.134 4.186 4.320 0.000 0.000 0.206 333 K C 1.898 178.256 176.600 -0.405 0.000 1.047 333 K CA 1.871 57.836 56.287 -0.536 0.000 0.930 333 K CB -0.859 31.355 32.500 -0.477 0.000 0.720 333 K HN 0.171 nan 8.250 nan 0.000 0.450 334 A N -1.094 121.570 122.820 -0.260 0.000 2.275 334 A HA 0.337 4.658 4.320 0.000 0.000 0.212 334 A C 1.186 178.652 177.584 -0.198 0.000 1.201 334 A CA 0.621 52.546 52.037 -0.187 0.000 0.843 334 A CB -0.409 18.527 19.000 -0.106 0.000 0.873 334 A HN 0.411 nan 8.150 nan 0.000 0.492 335 G N -0.169 108.462 108.800 -0.281 0.000 2.160 335 G HA2 -0.278 3.683 3.960 0.000 0.000 0.251 335 G HA3 -0.278 3.683 3.960 0.000 0.000 0.251 335 G C 0.504 175.324 174.900 -0.133 0.000 1.008 335 G CA 0.764 45.720 45.100 -0.241 0.000 0.724 335 G HN 0.563 nan 8.290 nan 0.000 0.514 336 K N -0.268 120.074 120.400 -0.096 0.000 2.414 336 K HA 0.141 4.462 4.320 0.000 0.000 0.204 336 K C 0.058 176.650 176.600 -0.013 0.000 1.026 336 K CA -0.297 55.962 56.287 -0.048 0.000 1.108 336 K CB 0.681 33.158 32.500 -0.040 0.000 0.855 336 K HN 0.225 nan 8.250 nan 0.000 0.517 337 D N 1.700 122.109 120.400 0.015 0.000 2.402 337 D HA 0.046 4.686 4.640 0.000 0.000 0.235 337 D C 0.006 176.324 176.300 0.031 0.000 1.226 337 D CA 0.058 54.095 54.000 0.063 0.000 0.918 337 D CB 0.351 41.264 40.800 0.187 0.000 1.043 337 D HN 0.040 nan 8.370 nan 0.000 0.506 338 N N 2.419 121.120 118.700 0.002 0.000 2.370 338 N HA -0.027 4.713 4.740 0.000 0.000 0.198 338 N C 0.034 175.522 175.510 -0.037 0.000 1.156 338 N CA 0.041 53.080 53.050 -0.020 0.000 0.839 338 N CB 0.240 38.713 38.487 -0.024 0.000 0.989 338 N HN 0.324 nan 8.380 nan 0.000 0.468 339 T N 1.366 115.899 114.554 -0.036 0.000 2.867 339 T HA -0.001 4.349 4.350 0.000 0.000 0.290 339 T C 0.492 175.129 174.700 -0.106 0.000 1.025 339 T CA 0.387 62.446 62.100 -0.068 0.000 1.146 339 T CB 0.942 69.765 68.868 -0.076 0.000 1.024 339 T HN -0.155 nan 8.240 nan 0.000 0.519 340 V N 5.621 125.461 119.914 -0.122 0.000 2.417 340 V HA 0.355 4.475 4.120 0.000 0.000 0.291 340 V C 0.555 176.512 176.094 -0.228 0.000 1.024 340 V CA -0.846 61.358 62.300 -0.160 0.000 0.861 340 V CB 1.430 33.179 31.823 -0.124 0.000 0.985 340 V HN 0.754 nan 8.190 nan 0.000 0.436 341 I N 3.796 124.163 120.570 -0.338 0.000 2.533 341 I HA 0.127 4.297 4.170 0.000 0.000 0.284 341 I C 0.107 175.909 176.117 -0.525 0.000 1.109 341 I CA 0.271 61.273 61.300 -0.497 0.000 1.412 341 I CB 0.652 38.190 38.000 -0.770 0.000 1.396 341 I HN 0.680 nan 8.210 nan 0.000 0.543 342 D N 6.689 126.858 120.400 -0.385 0.000 2.479 342 D HA 0.137 4.777 4.640 0.000 0.000 0.247 342 D C 0.127 176.325 176.300 -0.171 0.000 1.119 342 D CA -0.427 53.416 54.000 -0.263 0.000 0.922 342 D CB 0.348 41.073 40.800 -0.124 0.000 1.014 342 D HN 0.289 nan 8.370 nan 0.000 0.510 343 H N 2.338 121.426 119.070 0.031 0.000 3.016 343 H HA 0.113 4.669 4.556 0.000 0.000 0.345 343 H C 0.950 176.327 175.328 0.081 0.000 1.066 343 H CA 1.062 57.189 56.048 0.133 0.000 1.390 343 H CB 0.950 30.785 29.762 0.123 0.000 1.344 343 H HN 0.538 nan 8.280 nan 0.000 0.605 344 T N -0.055 114.646 114.554 0.245 0.000 5.707 344 T HA -0.206 4.144 4.350 0.000 0.000 0.271 344 T C 1.694 176.558 174.700 0.273 0.000 2.204 344 T CA 0.585 62.778 62.100 0.155 0.000 3.764 344 T CB -1.023 67.878 68.868 0.054 0.000 0.583 344 T HN 0.411 nan 8.240 nan 0.000 0.832 345 L N 1.036 122.379 121.223 0.201 0.000 2.434 345 L HA -0.189 4.151 4.340 0.000 0.000 0.244 345 L C -1.239 175.681 176.870 0.082 0.000 1.169 345 L CA 2.744 57.645 54.840 0.101 0.000 0.804 345 L CB -2.090 40.010 42.059 0.069 0.000 1.020 345 L HN 0.397 nan 8.230 nan 0.000 0.414 346 P HA 0.144 nan 4.420 nan 0.000 0.281 346 P C -0.691 176.677 177.300 0.113 0.000 1.252 346 P CA 0.323 63.436 63.100 0.022 0.000 0.778 346 P CB 1.493 33.136 31.700 -0.096 0.000 0.895 347 T N 2.673 117.263 114.554 0.060 0.000 3.172 347 T HA 0.481 4.831 4.350 0.000 0.000 0.320 347 T C -2.389 172.326 174.700 0.025 0.000 1.085 347 T CA -1.198 60.931 62.100 0.049 0.000 1.052 347 T CB 0.165 69.055 68.868 0.038 0.000 1.107 347 T HN 0.193 nan 8.240 nan 0.000 0.458 348 P HA 0.000 nan 4.420 nan 0.000 0.216 348 P CA 0.000 63.108 63.100 0.013 0.000 0.800 348 P CB 0.000 31.706 31.700 0.010 0.000 0.726