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 2bzn_1_C DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLKXXX EVDLTRSFSF RNSKQTYSGV PIIAANMDTV DATA SEQUENCE GTFEMAKVLC KFSLFTAVHK HYSLVQWQEF AGQNPDCLEH LAASSGTGSS DATA SEQUENCE DFEQLEQILE AIPQVKYICL DVANGYSEHF VEFVKDVRKR FPQHTIMAGN DATA SEQUENCE VVTGEMVEEL ILSGADIIKV GIGPGSVCTT RKKTGVGYPQ LSAVMECADA DATA SEQUENCE AHGLKGHIIS DGGCSCPGDV AKAFGAGADF VMLGGMLAGH SESGGELIER DATA SEQUENCE DGKKYKLFYG MSSEMAMKKY XXXXXXXXAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRV 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.515 174.600 -0.141 0.000 1.055 9 S CA 0.000 58.107 58.200 -0.156 0.000 1.107 9 S CB 0.000 63.094 63.200 -0.176 0.000 0.593 10 L N 2.295 123.435 121.223 -0.137 0.000 2.309 10 L HA 0.658 5.003 4.340 0.008 0.000 0.282 10 L C -0.144 176.604 176.870 -0.204 0.000 1.036 10 L CA -0.663 54.086 54.840 -0.152 0.000 0.806 10 L CB 1.074 43.041 42.059 -0.154 0.000 1.220 10 L HN 0.395 nan 8.230 nan 0.000 0.429 11 D N 0.752 121.027 120.400 -0.208 0.000 2.374 11 D HA 0.252 4.897 4.640 0.008 0.000 0.239 11 D C 0.694 176.865 176.300 -0.215 0.000 0.991 11 D CA -0.487 53.344 54.000 -0.282 0.000 0.960 11 D CB 1.815 42.500 40.800 -0.192 0.000 1.284 11 D HN 0.199 nan 8.370 nan 0.000 0.512 12 F N 1.032 120.930 119.950 -0.087 0.000 2.126 12 F HA -0.172 4.359 4.527 0.006 0.000 0.299 12 F C 2.419 178.170 175.800 -0.082 0.000 1.096 12 F CA 1.117 59.060 58.000 -0.095 0.000 1.255 12 F CB -0.702 38.267 39.000 -0.052 0.000 0.997 12 F HN 0.406 nan 8.300 nan 0.000 0.479 13 K N -0.142 120.323 120.400 0.109 0.000 2.281 13 K HA -0.170 4.155 4.320 0.008 0.000 0.203 13 K C 0.907 177.512 176.600 0.007 0.000 1.046 13 K CA 1.875 58.191 56.287 0.049 0.000 0.938 13 K CB -0.460 32.058 32.500 0.029 0.000 0.737 13 K HN 0.167 nan 8.250 nan 0.000 0.458 14 D N 1.450 121.833 120.400 -0.028 0.000 2.363 14 D HA -0.013 4.632 4.640 0.008 0.000 0.220 14 D C 0.677 176.950 176.300 -0.046 0.000 0.994 14 D CA 0.685 54.658 54.000 -0.046 0.000 0.890 14 D CB 0.439 41.194 40.800 -0.075 0.000 0.906 14 D HN 0.287 nan 8.370 nan 0.000 0.530 15 V N -2.369 117.516 119.914 -0.049 0.000 3.078 15 V HA 0.639 4.764 4.120 0.008 0.000 0.311 15 V C -0.896 175.229 176.094 0.050 0.000 1.138 15 V CA -1.071 61.211 62.300 -0.031 0.000 1.007 15 V CB 2.613 34.299 31.823 -0.229 0.000 1.045 15 V HN -0.186 nan 8.190 nan 0.000 0.432 16 L N 1.880 123.177 121.223 0.122 0.000 2.333 16 L HA 0.638 4.982 4.340 0.008 0.000 0.263 16 L C -1.088 175.933 176.870 0.253 0.000 1.014 16 L CA -0.900 54.024 54.840 0.141 0.000 0.820 16 L CB 2.159 44.256 42.059 0.062 0.000 1.352 16 L HN 0.537 nan 8.230 nan 0.000 0.421 17 L N 2.043 123.379 121.223 0.189 0.000 2.305 17 L HA 0.374 4.719 4.340 0.008 0.000 0.281 17 L C 0.443 177.328 176.870 0.025 0.000 1.085 17 L CA 0.124 55.028 54.840 0.107 0.000 0.813 17 L CB 0.685 42.778 42.059 0.057 0.000 1.157 17 L HN 0.429 nan 8.230 nan 0.000 0.436 18 R N 4.880 125.387 120.500 0.011 0.000 2.449 18 R HA 0.206 4.551 4.340 0.008 0.000 0.296 18 R C -2.218 174.082 176.300 -0.001 0.000 1.047 18 R CA -1.280 54.820 56.100 0.000 0.000 1.018 18 R CB 0.539 30.841 30.300 0.004 0.000 0.962 18 R HN 0.358 nan 8.270 nan 0.000 0.428 19 P HA 0.219 nan 4.420 nan 0.000 0.274 19 P C -1.297 176.036 177.300 0.054 0.000 1.246 19 P CA -0.236 62.898 63.100 0.057 0.000 0.795 19 P CB 0.963 32.712 31.700 0.083 0.000 1.006 20 K N -0.142 120.299 120.400 0.070 0.000 2.536 20 K HA 0.383 4.708 4.320 0.008 0.000 0.269 20 K C -0.319 176.306 176.600 0.042 0.000 0.965 20 K CA -0.921 55.392 56.287 0.042 0.000 0.860 20 K CB 2.478 34.992 32.500 0.025 0.000 1.423 20 K HN 0.276 nan 8.250 nan 0.000 0.438 21 R N 1.232 121.748 120.500 0.027 0.000 2.623 21 R HA 0.129 4.473 4.340 0.008 0.000 0.271 21 R C -0.641 175.668 176.300 0.014 0.000 1.043 21 R CA 0.479 56.592 56.100 0.021 0.000 1.083 21 R CB 0.389 30.698 30.300 0.014 0.000 0.974 21 R HN 0.777 nan 8.270 nan 0.000 0.436 22 S N 0.667 116.372 115.700 0.008 0.000 2.618 22 S HA 0.390 4.864 4.470 0.008 0.000 0.277 22 S C -0.434 174.162 174.600 -0.006 0.000 1.138 22 S CA -0.615 57.585 58.200 -0.000 0.000 0.844 22 S CB 2.088 65.286 63.200 -0.004 0.000 1.127 22 S HN 0.645 nan 8.310 nan 0.000 0.474 23 T N -0.553 113.995 114.554 -0.010 0.000 3.697 23 T HA 0.334 4.688 4.350 0.008 0.000 0.260 23 T C 0.428 175.118 174.700 -0.016 0.000 0.998 23 T CA -0.398 61.695 62.100 -0.012 0.000 1.128 23 T CB -0.189 68.673 68.868 -0.009 0.000 1.082 23 T HN 0.310 nan 8.240 nan 0.000 0.541 24 L N 1.382 122.593 121.223 -0.021 0.000 2.131 24 L HA 0.376 4.721 4.340 0.008 0.000 0.206 24 L C 1.184 178.039 176.870 -0.024 0.000 1.087 24 L CA 1.415 56.240 54.840 -0.024 0.000 0.767 24 L CB -1.211 40.830 42.059 -0.030 0.000 0.917 24 L HN 0.856 nan 8.230 nan 0.000 0.441 30 V N 1.945 121.845 119.914 -0.022 0.000 2.599 30 V HA 0.065 4.190 4.120 0.008 0.000 0.300 30 V C 0.045 176.121 176.094 -0.029 0.000 1.034 30 V CA 0.496 62.779 62.300 -0.028 0.000 1.115 30 V CB 0.878 32.685 31.823 -0.026 0.000 0.934 30 V HN 0.692 nan 8.190 nan 0.000 0.485 31 D N 4.143 124.518 120.400 -0.041 0.000 2.313 31 D HA 0.264 4.909 4.640 0.008 0.000 0.239 31 D C 0.538 176.797 176.300 -0.068 0.000 1.142 31 D CA -0.071 53.900 54.000 -0.048 0.000 0.847 31 D CB 1.269 42.036 40.800 -0.055 0.000 1.082 31 D HN 0.428 nan 8.370 nan 0.000 0.480 32 L N 2.434 123.621 121.223 -0.060 0.000 2.607 32 L HA 0.109 4.453 4.340 0.008 0.000 0.228 32 L C 0.871 177.680 176.870 -0.102 0.000 1.123 32 L CA 0.108 54.893 54.840 -0.091 0.000 0.890 32 L CB 0.112 42.141 42.059 -0.050 0.000 1.103 32 L HN 0.286 nan 8.230 nan 0.000 0.468 33 T N 1.693 116.198 114.554 -0.080 0.000 2.930 33 T HA 0.201 4.556 4.350 0.008 0.000 0.306 33 T C 0.378 174.975 174.700 -0.171 0.000 1.045 33 T CA 0.043 62.085 62.100 -0.097 0.000 1.134 33 T CB 0.784 69.602 68.868 -0.083 0.000 0.961 33 T HN 0.078 nan 8.240 nan 0.000 0.545 34 R N 1.158 121.523 120.500 -0.224 0.000 2.854 34 R HA 0.632 4.977 4.340 0.008 0.000 0.271 34 R C -0.632 175.405 176.300 -0.438 0.000 0.994 34 R CA -0.710 55.143 56.100 -0.413 0.000 0.945 34 R CB 2.164 32.060 30.300 -0.675 0.000 1.194 34 R HN 0.585 nan 8.270 nan 0.000 0.476 35 S N 1.347 116.738 115.700 -0.514 0.000 2.502 35 S HA 0.756 5.231 4.470 0.008 0.000 0.304 35 S C -1.443 172.873 174.600 -0.474 0.000 1.097 35 S CA -0.460 57.523 58.200 -0.363 0.000 1.045 35 S CB 0.421 63.504 63.200 -0.195 0.000 1.019 35 S HN 0.297 nan 8.310 nan 0.000 0.481 36 F N 1.764 121.715 119.950 0.002 0.000 2.563 36 F HA 0.603 5.135 4.527 0.008 0.000 0.316 36 F C 0.399 175.937 175.800 -0.436 0.000 1.076 36 F CA -0.909 56.953 58.000 -0.231 0.000 0.921 36 F CB 2.181 40.840 39.000 -0.570 0.000 1.209 36 F HN 0.461 nan 8.300 nan 0.000 0.462 37 S N 2.367 118.012 115.700 -0.090 0.000 2.530 37 S HA 0.667 5.142 4.470 0.008 0.000 0.322 37 S C -1.131 173.449 174.600 -0.034 0.000 1.085 37 S CA -0.411 57.714 58.200 -0.125 0.000 1.096 37 S CB -0.052 63.162 63.200 0.024 0.000 0.988 37 S HN 0.308 nan 8.310 nan 0.000 0.466 38 F N 3.415 123.489 119.950 0.207 0.000 2.384 38 F HA 0.495 5.027 4.527 0.008 0.000 0.338 38 F C 1.713 177.606 175.800 0.155 0.000 1.103 38 F CA -0.910 57.202 58.000 0.187 0.000 1.157 38 F CB 0.725 39.780 39.000 0.093 0.000 1.167 38 F HN 0.633 nan 8.300 nan 0.000 0.529 39 R N 1.311 122.033 120.500 0.370 0.000 2.083 39 R HA -0.163 4.181 4.340 0.008 0.000 0.237 39 R C 1.123 177.511 176.300 0.146 0.000 1.137 39 R CA 1.953 58.176 56.100 0.205 0.000 0.951 39 R CB 0.038 30.435 30.300 0.161 0.000 0.851 39 R HN 0.641 nan 8.270 nan 0.000 0.434 40 N N -0.939 117.845 118.700 0.140 0.000 2.571 40 N HA -0.061 4.684 4.740 0.008 0.000 0.195 40 N C 1.658 177.215 175.510 0.079 0.000 1.040 40 N CA 1.211 54.309 53.050 0.080 0.000 0.890 40 N CB 0.038 38.550 38.487 0.043 0.000 1.233 40 N HN 0.210 nan 8.380 nan 0.000 0.435 41 S N 1.057 116.813 115.700 0.095 0.000 2.453 41 S HA -0.014 4.460 4.470 0.008 0.000 0.231 41 S C 0.636 175.299 174.600 0.105 0.000 1.005 41 S CA 0.636 58.883 58.200 0.079 0.000 0.949 41 S CB -0.025 63.199 63.200 0.039 0.000 0.774 41 S HN 0.060 nan 8.310 nan 0.000 0.510 42 K N -0.235 120.254 120.400 0.149 0.000 3.349 42 K HA -0.122 4.203 4.320 0.008 0.000 0.310 42 K C -0.442 176.240 176.600 0.137 0.000 1.267 42 K CA 1.116 57.480 56.287 0.129 0.000 0.920 42 K CB -2.108 30.440 32.500 0.080 0.000 1.240 42 K HN 0.590 nan 8.250 nan 0.000 0.453 43 Q N 0.212 120.137 119.800 0.209 0.000 2.256 43 Q HA 0.394 4.738 4.340 0.008 0.000 0.232 43 Q C 0.278 176.417 176.000 0.231 0.000 0.965 43 Q CA 0.028 55.956 55.803 0.207 0.000 0.908 43 Q CB 0.907 29.751 28.738 0.177 0.000 1.209 43 Q HN 0.076 nan 8.270 nan 0.000 0.489 44 T N 1.145 115.812 114.554 0.188 0.000 2.856 44 T HA 0.464 4.819 4.350 0.008 0.000 0.283 44 T C -1.157 173.719 174.700 0.294 0.000 1.008 44 T CA -0.460 61.711 62.100 0.118 0.000 0.997 44 T CB 0.644 69.553 68.868 0.067 0.000 0.992 44 T HN 0.430 nan 8.240 nan 0.000 0.454 45 Y N 1.328 121.684 120.300 0.092 0.000 2.446 45 Y HA 0.672 5.227 4.550 0.008 0.000 0.345 45 Y C -0.541 175.452 175.900 0.155 0.000 0.984 45 Y CA -0.606 57.689 58.100 0.326 0.000 1.058 45 Y CB 1.860 40.639 38.460 0.532 0.000 1.220 45 Y HN 0.609 nan 8.280 nan 0.000 0.455 46 S N 3.513 118.888 115.700 -0.541 0.000 2.575 46 S HA 0.874 5.349 4.470 0.008 0.000 0.278 46 S C -0.705 173.515 174.600 -0.633 0.000 1.139 46 S CA 0.237 58.089 58.200 -0.580 0.000 0.954 46 S CB 1.028 64.092 63.200 -0.227 0.000 1.054 46 S HN 1.481 nan 8.310 nan 0.000 0.483 47 G N 1.512 110.005 108.800 -0.512 0.000 2.317 47 G HA2 0.353 4.318 3.960 0.008 0.000 0.293 47 G HA3 0.353 4.318 3.960 0.008 0.000 0.293 47 G C -1.872 173.077 174.900 0.081 0.000 1.287 47 G CA -0.401 44.678 45.100 -0.036 0.000 0.850 47 G HN 0.851 nan 8.290 nan 0.000 0.515 48 V N 2.434 122.463 119.914 0.191 0.000 2.368 48 V HA 0.419 4.543 4.120 0.008 0.000 0.266 48 V C -1.607 174.656 176.094 0.281 0.000 1.045 48 V CA -1.077 61.324 62.300 0.167 0.000 0.899 48 V CB 1.530 33.445 31.823 0.153 0.000 1.006 48 V HN 0.550 nan 8.190 nan 0.000 0.470 49 P HA 0.308 nan 4.420 nan 0.000 0.220 49 P C -0.447 177.144 177.300 0.486 0.000 1.806 49 P CA 0.173 63.461 63.100 0.313 0.000 0.976 49 P CB -0.051 31.568 31.700 -0.136 0.000 1.952 50 I N 1.812 122.632 120.570 0.416 0.000 2.433 50 I HA 0.419 4.594 4.170 0.008 0.000 0.292 50 I C 0.325 176.617 176.117 0.291 0.000 1.001 50 I CA -1.101 60.402 61.300 0.337 0.000 1.119 50 I CB 2.220 40.376 38.000 0.260 0.000 1.289 50 I HN -0.081 nan 8.210 nan 0.000 0.438 51 I N 5.291 125.995 120.570 0.224 0.000 2.389 51 I HA 0.452 4.627 4.170 0.008 0.000 0.288 51 I C 0.336 176.540 176.117 0.144 0.000 0.999 51 I CA -0.665 60.761 61.300 0.210 0.000 1.129 51 I CB 1.910 39.977 38.000 0.111 0.000 1.288 51 I HN 0.590 nan 8.210 nan 0.000 0.444 52 A N 5.216 128.122 122.820 0.144 0.000 2.491 52 A HA 0.616 4.941 4.320 0.008 0.000 0.261 52 A C 0.643 178.286 177.584 0.098 0.000 1.101 52 A CA -0.237 51.856 52.037 0.093 0.000 0.772 52 A CB 0.103 19.145 19.000 0.070 0.000 1.043 52 A HN 0.851 nan 8.150 nan 0.000 0.501 53 A N 3.099 125.970 122.820 0.085 0.000 2.466 53 A HA 0.301 4.626 4.320 0.008 0.000 0.238 53 A C 1.041 178.682 177.584 0.095 0.000 1.074 53 A CA 0.012 52.102 52.037 0.089 0.000 0.774 53 A CB 0.053 19.110 19.000 0.095 0.000 1.015 53 A HN 1.021 nan 8.150 nan 0.000 0.498 54 N N 2.041 120.797 118.700 0.093 0.000 2.441 54 N HA 0.039 4.783 4.740 0.008 0.000 0.225 54 N C -0.269 175.308 175.510 0.111 0.000 1.208 54 N CA 0.093 53.206 53.050 0.105 0.000 0.847 54 N CB -0.284 38.263 38.487 0.099 0.000 1.121 54 N HN 0.655 nan 8.380 nan 0.000 0.479 55 M N 0.992 120.650 119.600 0.098 0.000 2.241 55 M HA 0.011 4.496 4.480 0.008 0.000 0.335 55 M C 1.228 177.550 176.300 0.037 0.000 1.122 55 M CA -0.410 54.926 55.300 0.060 0.000 1.164 55 M CB 0.719 33.363 32.600 0.074 0.000 1.459 55 M HN 0.028 nan 8.290 nan 0.000 0.461 56 D N -0.290 120.057 120.400 -0.089 0.000 2.312 56 D HA -0.125 4.520 4.640 0.008 0.000 0.211 56 D C 1.348 177.523 176.300 -0.209 0.000 0.964 56 D CA 1.473 55.268 54.000 -0.342 0.000 0.877 56 D CB -0.580 40.016 40.800 -0.340 0.000 0.924 56 D HN 0.751 nan 8.370 nan 0.000 0.515 57 T N -3.047 111.442 114.554 -0.109 0.000 3.060 57 T HA 0.246 4.601 4.350 0.008 0.000 0.249 57 T C 1.646 176.376 174.700 0.051 0.000 1.079 57 T CA 0.066 62.155 62.100 -0.018 0.000 1.013 57 T CB 0.351 69.217 68.868 -0.003 0.000 0.975 57 T HN 0.062 nan 8.240 nan 0.000 0.518 58 V N 0.462 120.420 119.914 0.073 0.000 2.948 58 V HA 0.425 4.550 4.120 0.008 0.000 0.234 58 V C 2.023 178.163 176.094 0.075 0.000 1.205 58 V CA 0.482 62.822 62.300 0.066 0.000 1.234 58 V CB -0.395 31.472 31.823 0.073 0.000 1.020 58 V HN 0.503 nan 8.190 nan 0.000 0.491 59 G N 2.921 111.784 108.800 0.105 0.000 3.401 59 G HA2 0.326 4.291 3.960 0.008 0.000 0.251 59 G HA3 0.326 4.291 3.960 0.008 0.000 0.251 59 G C 0.438 175.339 174.900 0.002 0.000 0.960 59 G CA 0.624 45.762 45.100 0.064 0.000 1.900 59 G HN 0.506 nan 8.290 nan 0.000 0.645 60 T N -2.721 111.842 114.554 0.015 0.000 2.934 60 T HA 0.452 4.807 4.350 0.008 0.000 0.283 60 T C 1.057 175.670 174.700 -0.144 0.000 1.005 60 T CA -0.735 61.359 62.100 -0.010 0.000 1.041 60 T CB 1.151 70.092 68.868 0.121 0.000 1.042 60 T HN -0.039 nan 8.240 nan 0.000 0.505 61 F N 0.840 120.625 119.950 -0.274 0.000 2.161 61 F HA 0.059 4.591 4.527 0.009 0.000 0.300 61 F C 2.380 178.058 175.800 -0.203 0.000 1.089 61 F CA 1.165 58.779 58.000 -0.643 0.000 1.282 61 F CB -1.080 37.334 39.000 -0.977 0.000 1.010 61 F HN 0.610 nan 8.300 nan 0.000 0.485 62 E N -0.725 119.546 120.200 0.118 0.000 2.106 62 E HA -0.208 4.146 4.350 0.008 0.000 0.192 62 E C 2.105 178.759 176.600 0.090 0.000 0.984 62 E CA 1.011 57.483 56.400 0.120 0.000 0.806 62 E CB -0.455 29.317 29.700 0.119 0.000 0.750 62 E HN 0.262 nan 8.360 nan 0.000 0.458 63 M N 0.507 120.145 119.600 0.062 0.000 2.099 63 M HA -0.038 4.446 4.480 0.008 0.000 0.262 63 M C 2.043 178.377 176.300 0.056 0.000 1.067 63 M CA 1.784 57.108 55.300 0.040 0.000 1.124 63 M CB -0.498 32.117 32.600 0.025 0.000 1.353 63 M HN 0.104 nan 8.290 nan 0.000 0.410 64 A N 0.001 122.852 122.820 0.052 0.000 1.917 64 A HA -0.243 4.081 4.320 0.008 0.000 0.219 64 A C 2.181 179.853 177.584 0.147 0.000 1.182 64 A CA 2.177 54.265 52.037 0.086 0.000 0.633 64 A CB -0.794 18.246 19.000 0.066 0.000 0.819 64 A HN 0.614 nan 8.150 nan 0.000 0.448 65 K N -0.658 119.846 120.400 0.173 0.000 2.097 65 K HA -0.064 4.261 4.320 0.008 0.000 0.206 65 K C 1.857 178.520 176.600 0.105 0.000 1.049 65 K CA 1.450 57.828 56.287 0.150 0.000 0.933 65 K CB -0.280 32.310 32.500 0.149 0.000 0.717 65 K HN 0.362 nan 8.250 nan 0.000 0.442 66 V N 1.068 121.046 119.914 0.107 0.000 2.407 66 V HA -0.170 3.955 4.120 0.008 0.000 0.245 66 V C 2.073 178.301 176.094 0.223 0.000 1.041 66 V CA 1.131 63.510 62.300 0.132 0.000 1.040 66 V CB -0.270 31.611 31.823 0.096 0.000 0.671 66 V HN 0.142 nan 8.190 nan 0.000 0.455 67 L N -0.433 120.896 121.223 0.177 0.000 2.046 67 L HA -0.171 4.174 4.340 0.008 0.000 0.208 67 L C 2.555 179.573 176.870 0.245 0.000 1.077 67 L CA 1.816 56.783 54.840 0.213 0.000 0.747 67 L CB -1.046 41.091 42.059 0.130 0.000 0.896 67 L HN 0.346 nan 8.230 nan 0.000 0.432 68 C N -0.434 118.969 119.300 0.172 0.000 2.396 68 C HA -0.204 4.260 4.460 0.008 0.000 0.277 68 C C 2.652 177.693 174.990 0.085 0.000 1.231 68 C CA 0.593 59.691 59.018 0.133 0.000 1.775 68 C CB -0.834 26.955 27.740 0.082 0.000 2.036 68 C HN 0.433 nan 8.230 nan 0.000 0.484 69 K N 0.177 120.601 120.400 0.040 0.000 2.281 69 K HA -0.046 4.279 4.320 0.008 0.000 0.203 69 K C 1.102 177.539 176.600 -0.271 0.000 1.046 69 K CA 1.267 57.462 56.287 -0.154 0.000 0.938 69 K CB -0.490 31.846 32.500 -0.272 0.000 0.737 69 K HN 0.591 nan 8.250 nan 0.000 0.458 70 F N 0.102 120.075 119.950 0.039 0.000 2.678 70 F HA 0.133 4.666 4.527 0.009 0.000 0.305 70 F C 0.474 176.320 175.800 0.076 0.000 1.090 70 F CA -0.225 57.802 58.000 0.045 0.000 1.272 70 F CB 0.296 39.321 39.000 0.040 0.000 1.060 70 F HN -0.208 nan 8.300 nan 0.000 0.576 71 S N 0.603 116.445 115.700 0.237 0.000 3.586 71 S HA -0.186 4.289 4.470 0.008 0.000 0.309 71 S C 0.123 174.933 174.600 0.351 0.000 1.195 71 S CA -0.013 58.349 58.200 0.270 0.000 0.895 71 S CB -1.865 61.447 63.200 0.185 0.000 0.983 71 S HN 0.133 nan 8.310 nan 0.000 0.563 72 L N 0.188 121.604 121.223 0.322 0.000 2.456 72 L HA 0.714 5.059 4.340 0.008 0.000 0.257 72 L C 0.207 177.263 176.870 0.310 0.000 1.162 72 L CA 0.203 55.224 54.840 0.302 0.000 0.808 72 L CB 0.307 42.502 42.059 0.226 0.000 1.136 72 L HN 0.302 nan 8.230 nan 0.000 0.466 73 F N -0.385 119.641 119.950 0.127 0.000 2.450 73 F HA 0.529 5.060 4.527 0.007 0.000 0.332 73 F C -0.139 175.697 175.800 0.061 0.000 1.093 73 F CA -0.220 57.817 58.000 0.061 0.000 1.003 73 F CB 1.568 40.553 39.000 -0.025 0.000 1.151 73 F HN 0.301 nan 8.300 nan 0.000 0.474 74 T N 4.664 119.135 114.554 -0.137 0.000 2.809 74 T HA 0.573 4.928 4.350 0.008 0.000 0.284 74 T C -0.658 174.061 174.700 0.032 0.000 0.992 74 T CA -0.535 61.566 62.100 0.003 0.000 0.957 74 T CB 1.220 70.068 68.868 -0.033 0.000 0.942 74 T HN 0.710 nan 8.240 nan 0.000 0.439 75 A N 3.901 126.826 122.820 0.175 0.000 2.343 75 A HA 0.574 4.898 4.320 0.008 0.000 0.305 75 A C 0.405 178.050 177.584 0.102 0.000 1.308 75 A CA -0.493 51.649 52.037 0.174 0.000 0.949 75 A CB -0.214 18.883 19.000 0.162 0.000 1.148 75 A HN 0.726 nan 8.150 nan 0.000 0.545 76 V N 4.483 124.455 119.914 0.097 0.000 2.637 76 V HA 0.145 4.269 4.120 0.008 0.000 0.296 76 V C 0.933 177.044 176.094 0.028 0.000 1.046 76 V CA -0.264 62.029 62.300 -0.011 0.000 1.066 76 V CB 0.046 31.853 31.823 -0.027 0.000 0.968 76 V HN 1.083 nan 8.190 nan 0.000 0.483 77 H N 3.213 122.270 119.070 -0.020 0.000 2.730 77 H HA 0.242 4.803 4.556 0.008 0.000 0.376 77 H C 0.455 175.733 175.328 -0.083 0.000 1.299 77 H CA -0.359 55.651 56.048 -0.064 0.000 1.447 77 H CB 0.324 30.022 29.762 -0.107 0.000 1.493 77 H HN 0.519 nan 8.280 nan 0.000 0.619 78 K N -0.071 120.312 120.400 -0.028 0.000 2.437 78 K HA 0.044 4.369 4.320 0.008 0.000 0.198 78 K C -0.124 176.190 176.600 -0.477 0.000 1.024 78 K CA 0.084 56.200 56.287 -0.284 0.000 1.148 78 K CB 0.239 32.461 32.500 -0.463 0.000 0.860 78 K HN 0.639 nan 8.250 nan 0.000 0.515 79 H N -0.378 118.794 119.070 0.170 0.000 2.475 79 H HA 0.135 4.696 4.556 0.008 0.000 0.276 79 H C -0.703 174.651 175.328 0.043 0.000 1.126 79 H CA -0.351 55.688 56.048 -0.015 0.000 1.023 79 H CB 0.009 29.582 29.762 -0.316 0.000 1.669 79 H HN 0.039 nan 8.280 nan 0.000 0.573 80 Y N 1.747 122.174 120.300 0.211 0.000 2.352 80 Y HA 0.172 4.727 4.550 0.008 0.000 0.326 80 Y C 1.238 177.297 175.900 0.264 0.000 1.166 80 Y CA -0.861 57.325 58.100 0.145 0.000 1.182 80 Y CB 1.127 39.477 38.460 -0.183 0.000 1.216 80 Y HN 0.053 nan 8.280 nan 0.000 0.474 81 S N 1.754 117.716 115.700 0.436 0.000 2.624 81 S HA 0.089 4.563 4.470 0.008 0.000 0.263 81 S C 0.933 175.782 174.600 0.416 0.000 1.287 81 S CA -0.647 57.759 58.200 0.343 0.000 0.990 81 S CB 0.668 64.021 63.200 0.255 0.000 0.950 81 S HN 0.714 nan 8.310 nan 0.000 0.561 82 L N 1.902 123.297 121.223 0.287 0.000 2.093 82 L HA 0.037 4.382 4.340 0.008 0.000 0.208 82 L C 2.450 179.474 176.870 0.257 0.000 1.085 82 L CA 1.614 56.607 54.840 0.255 0.000 0.755 82 L CB -0.800 41.337 42.059 0.130 0.000 0.904 82 L HN 0.738 nan 8.230 nan 0.000 0.435 83 V N -0.819 119.216 119.914 0.203 0.000 2.427 83 V HA -0.291 3.834 4.120 0.008 0.000 0.248 83 V C 2.398 178.591 176.094 0.165 0.000 1.051 83 V CA 1.850 64.245 62.300 0.157 0.000 1.048 83 V CB -0.134 31.759 31.823 0.118 0.000 0.666 83 V HN 0.656 nan 8.190 nan 0.000 0.456 84 Q N -1.526 118.400 119.800 0.210 0.000 2.084 84 Q HA -0.251 4.093 4.340 0.008 0.000 0.202 84 Q C 1.983 178.024 176.000 0.068 0.000 0.978 84 Q CA 2.390 58.291 55.803 0.163 0.000 0.844 84 Q CB -0.254 28.642 28.738 0.262 0.000 0.898 84 Q HN 0.799 nan 8.270 nan 0.000 0.426 85 W N 1.179 122.554 121.300 0.125 0.000 2.355 85 W HA -0.205 4.460 4.660 0.008 0.000 0.309 85 W C 2.496 179.007 176.519 -0.013 0.000 1.206 85 W CA 1.483 58.873 57.345 0.074 0.000 1.284 85 W CB -0.092 29.454 29.460 0.144 0.000 1.145 85 W HN 0.243 nan 8.180 nan 0.000 0.502 86 Q N 0.426 120.377 119.800 0.252 0.000 2.123 86 Q HA -0.202 4.143 4.340 0.008 0.000 0.199 86 Q C 1.853 177.873 176.000 0.033 0.000 0.966 86 Q CA 1.616 57.499 55.803 0.133 0.000 0.845 86 Q CB -0.131 28.672 28.738 0.108 0.000 0.907 86 Q HN 0.351 nan 8.270 nan 0.000 0.439 87 E N -0.107 120.100 120.200 0.012 0.000 2.051 87 E HA -0.202 4.153 4.350 0.008 0.000 0.192 87 E C 1.694 178.210 176.600 -0.140 0.000 0.991 87 E CA 1.306 57.678 56.400 -0.047 0.000 0.799 87 E CB -0.263 29.425 29.700 -0.020 0.000 0.748 87 E HN 0.336 nan 8.360 nan 0.000 0.449 88 F N 1.508 121.206 119.950 -0.420 0.000 2.095 88 F HA -0.230 4.302 4.527 0.008 0.000 0.298 88 F C 2.168 177.738 175.800 -0.384 0.000 1.104 88 F CA 1.647 59.261 58.000 -0.642 0.000 1.232 88 F CB -0.420 37.651 39.000 -1.549 0.000 0.987 88 F HN -0.042 nan 8.300 nan 0.000 0.475 89 A N 0.120 122.751 122.820 -0.316 0.000 1.930 89 A HA 0.029 4.353 4.320 0.008 0.000 0.217 89 A C 2.487 179.919 177.584 -0.254 0.000 1.175 89 A CA 1.441 53.319 52.037 -0.266 0.000 0.627 89 A CB -1.768 17.241 19.000 0.014 0.000 0.815 89 A HN 0.518 nan 8.150 nan 0.000 0.443 90 G N -0.677 108.015 108.800 -0.179 0.000 2.418 90 G HA2 -0.211 3.754 3.960 0.008 0.000 0.217 90 G HA3 -0.211 3.754 3.960 0.008 0.000 0.217 90 G C 1.567 176.357 174.900 -0.183 0.000 1.158 90 G CA 1.004 46.020 45.100 -0.140 0.000 0.771 90 G HN 0.642 nan 8.290 nan 0.000 0.545 91 Q N -0.354 119.299 119.800 -0.246 0.000 2.389 91 Q HA 0.071 4.416 4.340 0.008 0.000 0.204 91 Q C 0.167 175.977 176.000 -0.318 0.000 0.944 91 Q CA 0.562 56.222 55.803 -0.238 0.000 0.908 91 Q CB 0.281 28.898 28.738 -0.203 0.000 1.002 91 Q HN 0.443 nan 8.270 nan 0.000 0.493 92 N N 0.251 118.647 118.700 -0.506 0.000 2.679 92 N HA 0.095 4.840 4.740 0.008 0.000 0.302 92 N C -2.275 172.973 175.510 -0.438 0.000 1.941 92 N CA -0.886 51.836 53.050 -0.548 0.000 0.875 92 N CB 1.122 39.048 38.487 -0.935 0.000 1.278 92 N HN -0.002 nan 8.380 nan 0.000 0.490 93 P HA -0.145 nan 4.420 nan 0.000 0.218 93 P C 0.160 177.384 177.300 -0.127 0.000 1.148 93 P CA 1.284 64.281 63.100 -0.171 0.000 0.822 93 P CB 0.373 32.001 31.700 -0.120 0.000 0.784 94 D N -1.210 119.113 120.400 -0.129 0.000 2.363 94 D HA -0.029 4.615 4.640 0.008 0.000 0.220 94 D C 1.333 177.590 176.300 -0.071 0.000 0.994 94 D CA 0.494 54.439 54.000 -0.091 0.000 0.890 94 D CB -0.555 40.193 40.800 -0.087 0.000 0.906 94 D HN 0.211 nan 8.370 nan 0.000 0.530 95 C N -0.039 119.215 119.300 -0.078 0.000 2.696 95 C HA 0.214 4.678 4.460 0.008 0.000 0.264 95 C C 2.474 177.514 174.990 0.082 0.000 1.288 95 C CA -0.331 58.700 59.018 0.021 0.000 1.717 95 C CB -0.792 27.015 27.740 0.111 0.000 1.893 95 C HN 0.334 nan 8.230 nan 0.000 0.577 96 L N 0.955 122.213 121.223 0.058 0.000 2.313 96 L HA -0.048 4.297 4.340 0.008 0.000 0.214 96 L C 2.665 179.623 176.870 0.146 0.000 1.119 96 L CA 1.128 56.048 54.840 0.134 0.000 0.809 96 L CB -0.615 41.508 42.059 0.106 0.000 0.933 96 L HN 0.447 nan 8.230 nan 0.000 0.449 97 E N 0.402 120.660 120.200 0.096 0.000 2.150 97 E HA -0.184 4.171 4.350 0.008 0.000 0.193 97 E C 0.664 177.440 176.600 0.295 0.000 0.985 97 E CA 0.929 57.418 56.400 0.148 0.000 0.814 97 E CB 0.150 29.835 29.700 -0.027 0.000 0.752 97 E HN 0.621 nan 8.360 nan 0.000 0.466 98 H N 0.584 119.640 119.070 -0.024 0.000 2.474 98 H HA 0.260 4.821 4.556 0.008 0.000 0.250 98 H C -0.446 174.272 175.328 -1.017 0.000 1.307 98 H CA -0.579 55.249 56.048 -0.366 0.000 1.058 98 H CB 0.318 30.036 29.762 -0.074 0.000 1.693 98 H HN 0.103 nan 8.280 nan 0.000 0.552 99 L N -1.601 119.261 121.223 -0.602 0.000 2.415 99 L HA 0.950 5.295 4.340 0.008 0.000 0.256 99 L C -1.593 175.247 176.870 -0.050 0.000 1.010 99 L CA -1.139 53.375 54.840 -0.544 0.000 0.826 99 L CB 2.297 44.316 42.059 -0.066 0.000 1.405 99 L HN 0.065 nan 8.230 nan 0.000 0.410 100 A N 1.489 124.391 122.820 0.137 0.000 2.350 100 A HA 0.900 5.225 4.320 0.008 0.000 0.324 100 A C -0.231 177.521 177.584 0.279 0.000 1.118 100 A CA -0.224 52.009 52.037 0.327 0.000 0.783 100 A CB 1.527 20.759 19.000 0.387 0.000 1.236 100 A HN 1.212 nan 8.150 nan 0.000 0.457 101 A N 1.415 124.349 122.820 0.190 0.000 2.306 101 A HA 0.730 5.054 4.320 0.008 0.000 0.314 101 A C 0.290 177.922 177.584 0.080 0.000 1.164 101 A CA -0.292 51.812 52.037 0.111 0.000 0.822 101 A CB 0.456 19.330 19.000 -0.209 0.000 1.130 101 A HN 0.911 nan 8.150 nan 0.000 0.496 102 S N 0.183 115.943 115.700 0.099 0.000 2.621 102 S HA 0.823 5.297 4.470 0.008 0.000 0.302 102 S C -0.256 174.393 174.600 0.081 0.000 1.093 102 S CA -0.522 57.736 58.200 0.096 0.000 1.017 102 S CB 1.576 64.835 63.200 0.099 0.000 1.077 102 S HN 1.176 nan 8.310 nan 0.000 0.517 103 S N 0.339 116.118 115.700 0.132 0.000 2.542 103 S HA 0.657 5.131 4.470 0.008 0.000 0.276 103 S C -0.100 174.624 174.600 0.206 0.000 1.148 103 S CA -0.473 57.830 58.200 0.172 0.000 0.886 103 S CB 0.790 64.160 63.200 0.284 0.000 1.109 103 S HN 0.935 nan 8.310 nan 0.000 0.458 104 G N 0.981 109.851 108.800 0.117 0.000 2.510 104 G HA2 0.434 4.399 3.960 0.008 0.000 0.280 104 G HA3 0.434 4.399 3.960 0.008 0.000 0.280 104 G C 1.052 175.896 174.900 -0.094 0.000 1.386 104 G CA 0.242 45.372 45.100 0.050 0.000 1.047 104 G HN 1.152 nan 8.290 nan 0.000 0.527 105 T N -2.721 111.663 114.554 -0.283 0.000 3.065 105 T HA 0.269 4.624 4.350 0.008 0.000 0.252 105 T C 1.355 175.848 174.700 -0.344 0.000 1.099 105 T CA 0.497 62.157 62.100 -0.733 0.000 1.063 105 T CB -0.099 68.504 68.868 -0.441 0.000 0.948 105 T HN 0.748 nan 8.240 nan 0.000 0.506 106 G N 1.063 109.784 108.800 -0.131 0.000 2.391 106 G HA2 0.263 4.228 3.960 0.008 0.000 0.234 106 G HA3 0.263 4.228 3.960 0.008 0.000 0.234 106 G C 0.874 175.796 174.900 0.037 0.000 1.284 106 G CA -0.141 44.940 45.100 -0.032 0.000 0.873 106 G HN 0.249 nan 8.290 nan 0.000 0.549 107 S N 1.367 117.106 115.700 0.065 0.000 2.374 107 S HA -0.223 4.252 4.470 0.008 0.000 0.227 107 S C 2.699 177.380 174.600 0.135 0.000 1.037 107 S CA 1.632 59.905 58.200 0.123 0.000 1.024 107 S CB -0.318 62.937 63.200 0.092 0.000 0.861 107 S HN 0.699 nan 8.310 nan 0.000 0.456 108 S N 1.050 116.802 115.700 0.086 0.000 2.356 108 S HA -0.165 4.310 4.470 0.008 0.000 0.223 108 S C 1.552 176.193 174.600 0.069 0.000 1.032 108 S CA 1.457 59.699 58.200 0.069 0.000 1.005 108 S CB -0.604 62.627 63.200 0.052 0.000 0.867 108 S HN 0.387 nan 8.310 nan 0.000 0.449 109 D N 0.319 120.765 120.400 0.076 0.000 2.092 109 D HA -0.097 4.547 4.640 0.008 0.000 0.193 109 D C 1.533 177.919 176.300 0.144 0.000 0.994 109 D CA 1.135 55.183 54.000 0.081 0.000 0.828 109 D CB -0.544 40.305 40.800 0.082 0.000 0.963 109 D HN 0.461 nan 8.370 nan 0.000 0.450 110 F N 1.553 121.552 119.950 0.083 0.000 2.171 110 F HA -0.096 4.436 4.527 0.008 0.000 0.300 110 F C 2.245 178.105 175.800 0.099 0.000 1.090 110 F CA 1.355 59.446 58.000 0.151 0.000 1.293 110 F CB -0.183 38.979 39.000 0.269 0.000 1.013 110 F HN -0.056 nan 8.300 nan 0.000 0.486 111 E N -0.253 119.934 120.200 -0.022 0.000 2.051 111 E HA -0.284 4.071 4.350 0.008 0.000 0.192 111 E C 2.210 178.726 176.600 -0.141 0.000 0.991 111 E CA 1.538 57.870 56.400 -0.113 0.000 0.799 111 E CB -0.162 29.538 29.700 0.000 0.000 0.748 111 E HN 0.567 nan 8.360 nan 0.000 0.449 112 Q N 0.118 119.870 119.800 -0.079 0.000 2.061 112 Q HA -0.206 4.138 4.340 0.008 0.000 0.204 112 Q C 2.353 178.258 176.000 -0.159 0.000 0.984 112 Q CA 1.512 57.269 55.803 -0.077 0.000 0.846 112 Q CB -0.169 28.552 28.738 -0.029 0.000 0.902 112 Q HN 0.267 nan 8.270 nan 0.000 0.421 113 L N 1.118 122.225 121.223 -0.193 0.000 2.017 113 L HA -0.200 4.144 4.340 0.008 0.000 0.208 113 L C 1.828 178.476 176.870 -0.371 0.000 1.073 113 L CA 1.855 56.530 54.840 -0.276 0.000 0.745 113 L CB -0.291 41.654 42.059 -0.190 0.000 0.894 113 L HN 0.156 nan 8.230 nan 0.000 0.432 114 E N -0.806 119.142 120.200 -0.419 0.000 2.085 114 E HA -0.293 4.062 4.350 0.008 0.000 0.194 114 E C 2.151 178.646 176.600 -0.176 0.000 0.994 114 E CA 1.678 57.910 56.400 -0.280 0.000 0.801 114 E CB -0.215 29.304 29.700 -0.300 0.000 0.743 114 E HN 0.680 nan 8.360 nan 0.000 0.453 115 Q N 0.299 119.998 119.800 -0.169 0.000 2.084 115 Q HA -0.159 4.186 4.340 0.008 0.000 0.202 115 Q C 2.343 178.250 176.000 -0.155 0.000 0.978 115 Q CA 1.090 56.823 55.803 -0.116 0.000 0.844 115 Q CB -0.149 28.543 28.738 -0.077 0.000 0.898 115 Q HN 0.355 nan 8.270 nan 0.000 0.426 116 I N 0.708 121.119 120.570 -0.265 0.000 2.179 116 I HA -0.308 3.867 4.170 0.008 0.000 0.242 116 I C 2.190 178.106 176.117 -0.335 0.000 1.088 116 I CA 1.196 62.242 61.300 -0.422 0.000 1.357 116 I CB -0.251 37.268 38.000 -0.801 0.000 1.051 116 I HN 0.197 nan 8.210 nan 0.000 0.409 117 L N 0.126 121.156 121.223 -0.322 0.000 2.141 117 L HA -0.198 4.147 4.340 0.008 0.000 0.209 117 L C 2.571 179.397 176.870 -0.073 0.000 1.094 117 L CA 1.105 55.799 54.840 -0.243 0.000 0.763 117 L CB -0.608 41.163 42.059 -0.479 0.000 0.908 117 L HN 0.253 nan 8.230 nan 0.000 0.437 118 E N 0.955 121.125 120.200 -0.050 0.000 2.077 118 E HA -0.195 4.160 4.350 0.008 0.000 0.193 118 E C 2.103 178.699 176.600 -0.005 0.000 0.989 118 E CA 1.653 58.054 56.400 0.002 0.000 0.800 118 E CB -0.070 29.629 29.700 -0.002 0.000 0.746 118 E HN 0.346 nan 8.360 nan 0.000 0.452 119 A N 0.350 123.152 122.820 -0.031 0.000 1.968 119 A HA 0.080 4.405 4.320 0.008 0.000 0.217 119 A C 0.848 178.436 177.584 0.007 0.000 1.169 119 A CA 0.916 52.949 52.037 -0.007 0.000 0.638 119 A CB 0.004 19.003 19.000 -0.002 0.000 0.812 119 A HN 0.273 nan 8.150 nan 0.000 0.446 120 I N 0.468 121.030 120.570 -0.013 0.000 2.621 120 I HA 0.215 4.390 4.170 0.008 0.000 0.276 120 I C -2.222 173.912 176.117 0.028 0.000 1.118 120 I CA -2.001 59.312 61.300 0.022 0.000 1.159 120 I CB 0.519 38.550 38.000 0.051 0.000 1.357 120 I HN 0.052 nan 8.210 nan 0.000 0.513 121 P HA -0.122 nan 4.420 nan 0.000 0.225 121 P C 0.982 178.310 177.300 0.046 0.000 1.148 121 P CA 1.181 64.313 63.100 0.053 0.000 0.779 121 P CB 0.470 32.195 31.700 0.042 0.000 0.780 122 Q N -0.459 119.372 119.800 0.051 0.000 2.436 122 Q HA 0.017 4.362 4.340 0.008 0.000 0.209 122 Q C 0.632 176.693 176.000 0.101 0.000 0.965 122 Q CA 0.453 56.293 55.803 0.061 0.000 0.910 122 Q CB -0.624 28.149 28.738 0.059 0.000 0.980 122 Q HN 0.119 nan 8.270 nan 0.000 0.491 123 V N 1.870 121.851 119.914 0.111 0.000 2.405 123 V HA 0.070 4.195 4.120 0.008 0.000 0.264 123 V C 0.707 176.890 176.094 0.149 0.000 1.048 123 V CA 0.140 62.532 62.300 0.154 0.000 0.966 123 V CB 1.064 32.936 31.823 0.080 0.000 1.015 123 V HN 0.114 nan 8.190 nan 0.000 0.477 124 K N 3.899 124.404 120.400 0.175 0.000 2.447 124 K HA 0.295 4.619 4.320 0.008 0.000 0.205 124 K C -0.732 175.822 176.600 -0.077 0.000 1.059 124 K CA 0.088 56.343 56.287 -0.053 0.000 1.065 124 K CB 0.594 33.022 32.500 -0.121 0.000 0.885 124 K HN 0.624 nan 8.250 nan 0.000 0.545 125 Y N -0.098 120.316 120.300 0.189 0.000 2.425 125 Y HA 0.506 5.061 4.550 0.008 0.000 0.344 125 Y C 0.065 176.023 175.900 0.096 0.000 0.969 125 Y CA -0.904 57.291 58.100 0.158 0.000 1.052 125 Y CB 1.928 40.569 38.460 0.303 0.000 1.215 125 Y HN -0.243 nan 8.280 nan 0.000 0.451 126 I N 2.740 123.403 120.570 0.155 0.000 2.465 126 I HA 0.349 4.524 4.170 0.008 0.000 0.291 126 I C -1.078 175.080 176.117 0.068 0.000 1.014 126 I CA -0.719 60.611 61.300 0.050 0.000 1.093 126 I CB 1.728 39.687 38.000 -0.069 0.000 1.267 126 I HN 0.587 nan 8.210 nan 0.000 0.431 127 C N 8.135 127.488 119.300 0.088 0.000 2.291 127 C HA 0.556 5.021 4.460 0.008 0.000 0.322 127 C C -0.260 174.809 174.990 0.133 0.000 1.205 127 C CA -0.548 58.524 59.018 0.090 0.000 1.495 127 C CB -0.734 27.063 27.740 0.096 0.000 2.127 127 C HN 0.624 nan 8.230 nan 0.000 0.452 128 L N 5.445 126.771 121.223 0.171 0.000 2.265 128 L HA 0.491 4.836 4.340 0.008 0.000 0.289 128 L C -0.524 176.549 176.870 0.339 0.000 1.033 128 L CA 0.157 55.193 54.840 0.328 0.000 0.814 128 L CB 1.020 43.301 42.059 0.371 0.000 1.203 128 L HN 0.613 nan 8.230 nan 0.000 0.423 129 D N 3.378 123.920 120.400 0.237 0.000 2.476 129 D HA 0.490 5.134 4.640 0.008 0.000 0.251 129 D C -0.882 175.397 176.300 -0.035 0.000 1.291 129 D CA -0.279 53.761 54.000 0.067 0.000 0.939 129 D CB 1.765 42.601 40.800 0.061 0.000 1.221 129 D HN 0.228 nan 8.370 nan 0.000 0.567 130 V N 0.881 120.648 119.914 -0.245 0.000 3.046 130 V HA 0.886 5.011 4.120 0.008 0.000 0.316 130 V C 1.291 177.253 176.094 -0.221 0.000 1.104 130 V CA -0.228 61.911 62.300 -0.268 0.000 1.006 130 V CB 1.214 32.782 31.823 -0.425 0.000 1.058 130 V HN 0.437 nan 8.190 nan 0.000 0.440 131 A N 1.304 124.039 122.820 -0.141 0.000 1.930 131 A HA 0.023 4.348 4.320 0.008 0.000 0.217 131 A C 1.207 178.738 177.584 -0.087 0.000 1.175 131 A CA 1.962 53.945 52.037 -0.089 0.000 0.627 131 A CB -0.696 18.272 19.000 -0.055 0.000 0.815 131 A HN 1.022 nan 8.150 nan 0.000 0.443 132 N N -0.362 118.269 118.700 -0.115 0.000 2.706 132 N HA 0.386 5.131 4.740 0.008 0.000 0.240 132 N C 0.559 175.989 175.510 -0.134 0.000 1.039 132 N CA 0.278 53.302 53.050 -0.043 0.000 0.888 132 N CB 0.884 39.376 38.487 0.007 0.000 1.128 132 N HN 0.049 nan 8.380 nan 0.000 0.512 133 G N 1.002 109.694 108.800 -0.180 0.000 2.848 133 G HA2 -0.116 3.849 3.960 0.008 0.000 0.208 133 G HA3 -0.116 3.849 3.960 0.008 0.000 0.208 133 G C 0.329 175.199 174.900 -0.049 0.000 1.152 133 G CA 0.391 45.330 45.100 -0.269 0.000 0.789 133 G HN 0.595 nan 8.290 nan 0.000 0.531 134 Y N 1.319 121.632 120.300 0.022 0.000 2.482 134 Y HA 0.141 4.696 4.550 0.008 0.000 0.270 134 Y C 1.884 177.831 175.900 0.079 0.000 1.152 134 Y CA 0.012 58.142 58.100 0.050 0.000 1.292 134 Y CB 0.353 38.820 38.460 0.011 0.000 1.070 134 Y HN 0.194 nan 8.280 nan 0.000 0.528 135 S N -0.046 115.786 115.700 0.219 0.000 2.565 135 S HA 0.005 4.479 4.470 0.008 0.000 0.276 135 S C 1.129 175.849 174.600 0.200 0.000 1.326 135 S CA -0.564 57.752 58.200 0.193 0.000 1.045 135 S CB 1.557 64.868 63.200 0.185 0.000 0.918 135 S HN 0.494 nan 8.310 nan 0.000 0.505 136 E N 0.848 121.138 120.200 0.151 0.000 2.160 136 E HA -0.283 4.071 4.350 0.008 0.000 0.195 136 E C 1.713 178.389 176.600 0.127 0.000 0.991 136 E CA 1.244 57.711 56.400 0.112 0.000 0.810 136 E CB -0.201 29.549 29.700 0.083 0.000 0.742 136 E HN 0.906 nan 8.360 nan 0.000 0.466 137 H N -0.791 118.329 119.070 0.084 0.000 2.352 137 H HA -0.177 4.384 4.556 0.008 0.000 0.299 137 H C 1.886 177.300 175.328 0.144 0.000 1.097 137 H CA 1.732 57.830 56.048 0.083 0.000 1.311 137 H CB -0.146 29.654 29.762 0.063 0.000 1.377 137 H HN 0.295 nan 8.280 nan 0.000 0.504 138 F N 0.930 120.948 119.950 0.114 0.000 2.146 138 F HA -0.132 4.400 4.527 0.009 0.000 0.298 138 F C 2.429 178.273 175.800 0.074 0.000 1.096 138 F CA 0.876 58.941 58.000 0.107 0.000 1.275 138 F CB -0.701 38.356 39.000 0.095 0.000 1.008 138 F HN -0.086 nan 8.300 nan 0.000 0.480 139 V N 0.526 120.420 119.914 -0.033 0.000 2.324 139 V HA -0.289 3.835 4.120 0.008 0.000 0.250 139 V C 2.423 178.404 176.094 -0.187 0.000 1.060 139 V CA 2.255 64.470 62.300 -0.142 0.000 1.042 139 V CB -0.589 31.211 31.823 -0.038 0.000 0.650 139 V HN 0.292 nan 8.190 nan 0.000 0.450 140 E N -0.806 119.313 120.200 -0.136 0.000 2.152 140 E HA -0.146 4.209 4.350 0.008 0.000 0.192 140 E C 1.966 178.457 176.600 -0.182 0.000 0.983 140 E CA 0.981 57.292 56.400 -0.149 0.000 0.818 140 E CB -0.323 29.300 29.700 -0.128 0.000 0.758 140 E HN 0.658 nan 8.360 nan 0.000 0.467 141 F N 1.631 121.353 119.950 -0.380 0.000 2.134 141 F HA -0.190 4.342 4.527 0.008 0.000 0.299 141 F C 2.132 177.683 175.800 -0.416 0.000 1.097 141 F CA 0.898 58.653 58.000 -0.409 0.000 1.264 141 F CB -0.291 38.488 39.000 -0.368 0.000 1.001 141 F HN -0.226 nan 8.300 nan 0.000 0.479 142 V N 1.194 120.750 119.914 -0.596 0.000 2.255 142 V HA -0.361 3.764 4.120 0.008 0.000 0.247 142 V C 2.413 178.252 176.094 -0.424 0.000 1.051 142 V CA 2.461 64.392 62.300 -0.615 0.000 1.018 142 V CB -0.790 30.700 31.823 -0.554 0.000 0.641 142 V HN 0.308 nan 8.190 nan 0.000 0.445 143 K N -0.235 119.978 120.400 -0.311 0.000 2.044 143 K HA -0.250 4.075 4.320 0.008 0.000 0.210 143 K C 1.911 178.373 176.600 -0.230 0.000 1.049 143 K CA 1.977 58.132 56.287 -0.220 0.000 0.927 143 K CB -0.413 31.989 32.500 -0.164 0.000 0.713 143 K HN 0.443 nan 8.250 nan 0.000 0.443 144 D N 0.314 120.542 120.400 -0.286 0.000 2.117 144 D HA -0.114 4.531 4.640 0.008 0.000 0.197 144 D C 1.936 178.048 176.300 -0.313 0.000 0.987 144 D CA 0.897 54.728 54.000 -0.282 0.000 0.829 144 D CB -0.140 40.479 40.800 -0.302 0.000 0.961 144 D HN -0.044 nan 8.370 nan 0.000 0.460 145 V N 0.810 120.452 119.914 -0.455 0.000 2.453 145 V HA -0.178 3.947 4.120 0.008 0.000 0.247 145 V C 2.417 178.462 176.094 -0.082 0.000 1.048 145 V CA 1.161 63.296 62.300 -0.275 0.000 1.049 145 V CB -0.342 31.195 31.823 -0.478 0.000 0.672 145 V HN 0.041 nan 8.190 nan 0.000 0.457 146 R N 1.258 121.670 120.500 -0.147 0.000 2.073 146 R HA -0.161 4.183 4.340 0.008 0.000 0.234 146 R C 2.173 178.436 176.300 -0.061 0.000 1.134 146 R CA 1.900 57.956 56.100 -0.073 0.000 0.952 146 R CB -0.667 29.575 30.300 -0.097 0.000 0.850 146 R HN 0.434 nan 8.270 nan 0.000 0.433 147 K N -0.459 119.879 120.400 -0.103 0.000 2.032 147 K HA -0.196 4.129 4.320 0.008 0.000 0.209 147 K C 2.225 178.743 176.600 -0.137 0.000 1.048 147 K CA 1.925 58.150 56.287 -0.102 0.000 0.927 147 K CB -0.152 32.282 32.500 -0.110 0.000 0.712 147 K HN 0.056 nan 8.250 nan 0.000 0.441 148 R N -0.612 119.771 120.500 -0.195 0.000 2.115 148 R HA -0.021 4.324 4.340 0.008 0.000 0.226 148 R C -0.144 175.752 176.300 -0.672 0.000 1.100 148 R CA 1.202 57.053 56.100 -0.415 0.000 0.980 148 R CB 0.242 30.315 30.300 -0.379 0.000 0.875 148 R HN 0.017 nan 8.270 nan 0.000 0.445 149 F N 0.772 120.707 119.950 -0.025 0.000 2.584 149 F HA 0.393 4.925 4.527 0.008 0.000 0.328 149 F C -1.786 174.057 175.800 0.071 0.000 1.407 149 F CA -2.519 55.484 58.000 0.006 0.000 1.145 149 F CB 2.031 40.928 39.000 -0.172 0.000 1.440 149 F HN -0.015 nan 8.300 nan 0.000 0.580 150 P HA -0.158 nan 4.420 nan 0.000 0.222 150 P C 0.780 178.145 177.300 0.109 0.000 1.147 150 P CA 1.340 64.495 63.100 0.092 0.000 0.790 150 P CB 0.491 32.215 31.700 0.039 0.000 0.780 151 Q N -1.406 118.487 119.800 0.155 0.000 2.356 151 Q HA 0.072 4.417 4.340 0.008 0.000 0.205 151 Q C 0.320 176.311 176.000 -0.016 0.000 0.901 151 Q CA 0.326 56.164 55.803 0.059 0.000 0.938 151 Q CB -0.704 28.040 28.738 0.010 0.000 1.081 151 Q HN 0.510 nan 8.270 nan 0.000 0.517 152 H N 0.456 119.536 119.070 0.016 0.000 2.582 152 H HA 0.234 4.795 4.556 0.008 0.000 0.345 152 H C -0.109 175.133 175.328 -0.143 0.000 1.104 152 H CA 0.278 56.279 56.048 -0.077 0.000 1.390 152 H CB 0.754 30.466 29.762 -0.082 0.000 1.461 152 H HN -0.199 nan 8.280 nan 0.000 0.551 153 T N 4.130 118.555 114.554 -0.215 0.000 2.794 153 T HA 0.313 4.668 4.350 0.008 0.000 0.296 153 T C 0.529 175.110 174.700 -0.199 0.000 0.949 153 T CA -0.292 61.605 62.100 -0.339 0.000 1.101 153 T CB 0.018 68.422 68.868 -0.774 0.000 0.905 153 T HN 0.339 nan 8.240 nan 0.000 0.516 154 I N 4.173 124.640 120.570 -0.172 0.000 2.362 154 I HA 0.338 4.512 4.170 0.008 0.000 0.289 154 I C 0.064 176.098 176.117 -0.138 0.000 0.994 154 I CA -0.567 60.667 61.300 -0.110 0.000 1.158 154 I CB 1.296 39.238 38.000 -0.097 0.000 1.315 154 I HN 0.430 nan 8.210 nan 0.000 0.451 155 M N 6.183 125.720 119.600 -0.104 0.000 2.209 155 M HA 0.685 5.170 4.480 0.008 0.000 0.355 155 M C -0.272 176.025 176.300 -0.005 0.000 1.171 155 M CA -0.240 54.996 55.300 -0.107 0.000 1.069 155 M CB 1.665 34.176 32.600 -0.148 0.000 1.622 155 M HN 0.641 nan 8.290 nan 0.000 0.459 156 A N 2.371 125.209 122.820 0.030 0.000 2.486 156 A HA 1.013 5.337 4.320 0.008 0.000 0.300 156 A C -0.433 177.265 177.584 0.190 0.000 1.048 156 A CA -0.375 51.773 52.037 0.185 0.000 0.696 156 A CB 1.750 20.829 19.000 0.131 0.000 1.278 156 A HN 0.966 nan 8.150 nan 0.000 0.405 157 G N 0.676 109.612 108.800 0.227 0.000 2.342 157 G HA2 0.489 4.454 3.960 0.008 0.000 0.297 157 G HA3 0.489 4.454 3.960 0.008 0.000 0.297 157 G C -1.972 172.795 174.900 -0.220 0.000 1.313 157 G CA -0.784 44.327 45.100 0.018 0.000 0.830 157 G HN 0.731 nan 8.290 nan 0.000 0.506 158 N N -0.936 117.643 118.700 -0.202 0.000 2.384 158 N HA 0.803 5.548 4.740 0.008 0.000 0.301 158 N C -0.031 175.436 175.510 -0.071 0.000 1.133 158 N CA -0.200 52.797 53.050 -0.088 0.000 0.853 158 N CB 2.222 40.681 38.487 -0.046 0.000 1.241 158 N HN 1.048 nan 8.380 nan 0.000 0.502 159 V N -2.059 117.819 119.914 -0.059 0.000 3.182 159 V HA 0.747 4.871 4.120 0.008 0.000 0.308 159 V C 0.009 176.098 176.094 -0.009 0.000 1.240 159 V CA -0.809 61.456 62.300 -0.057 0.000 1.063 159 V CB 1.693 33.299 31.823 -0.362 0.000 1.076 159 V HN 0.436 nan 8.190 nan 0.000 0.446 160 V N -2.503 117.421 119.914 0.018 0.000 3.440 160 V HA 0.509 4.634 4.120 0.008 0.000 0.301 160 V C 0.276 176.132 176.094 -0.397 0.000 1.555 160 V CA 0.680 62.865 62.300 -0.192 0.000 1.095 160 V CB -0.444 31.211 31.823 -0.280 0.000 0.936 160 V HN 1.425 nan 8.190 nan 0.000 0.452 161 T N -3.644 110.808 114.554 -0.171 0.000 2.903 161 T HA 0.672 5.027 4.350 0.008 0.000 0.299 161 T C 1.133 175.788 174.700 -0.075 0.000 1.093 161 T CA 0.222 62.231 62.100 -0.152 0.000 1.002 161 T CB 1.571 70.398 68.868 -0.068 0.000 1.127 161 T HN 0.357 nan 8.240 nan 0.000 0.488 162 G N 1.155 109.920 108.800 -0.057 0.000 2.440 162 G HA2 -0.228 3.736 3.960 0.008 0.000 0.218 162 G HA3 -0.228 3.736 3.960 0.008 0.000 0.218 162 G C 1.332 176.211 174.900 -0.034 0.000 1.154 162 G CA 1.103 46.177 45.100 -0.045 0.000 0.767 162 G HN 0.959 nan 8.290 nan 0.000 0.552 163 E N 0.255 120.450 120.200 -0.009 0.000 2.085 163 E HA -0.199 4.156 4.350 0.008 0.000 0.194 163 E C 2.259 178.841 176.600 -0.030 0.000 0.994 163 E CA 1.458 57.858 56.400 -0.001 0.000 0.801 163 E CB -0.480 29.239 29.700 0.031 0.000 0.743 163 E HN 0.393 nan 8.360 nan 0.000 0.453 164 M N 0.687 120.247 119.600 -0.067 0.000 2.288 164 M HA 0.001 4.485 4.480 0.008 0.000 0.266 164 M C 2.193 178.403 176.300 -0.151 0.000 1.072 164 M CA 0.610 55.805 55.300 -0.174 0.000 1.132 164 M CB -0.064 32.240 32.600 -0.492 0.000 1.386 164 M HN -0.001 nan 8.290 nan 0.000 0.432 165 V N 0.262 120.103 119.914 -0.122 0.000 2.252 165 V HA -0.331 3.794 4.120 0.008 0.000 0.249 165 V C 2.103 178.160 176.094 -0.062 0.000 1.056 165 V CA 2.281 64.528 62.300 -0.088 0.000 1.022 165 V CB -0.846 30.928 31.823 -0.081 0.000 0.641 165 V HN 0.500 nan 8.190 nan 0.000 0.445 166 E N -0.340 119.829 120.200 -0.051 0.000 2.077 166 E HA -0.278 4.077 4.350 0.008 0.000 0.193 166 E C 2.291 178.869 176.600 -0.036 0.000 0.989 166 E CA 1.485 57.864 56.400 -0.035 0.000 0.800 166 E CB -0.152 29.534 29.700 -0.024 0.000 0.746 166 E HN 0.727 nan 8.360 nan 0.000 0.452 167 E N 0.798 120.973 120.200 -0.043 0.000 2.077 167 E HA -0.187 4.168 4.350 0.008 0.000 0.193 167 E C 2.057 178.624 176.600 -0.055 0.000 0.989 167 E CA 0.762 57.137 56.400 -0.042 0.000 0.800 167 E CB 0.013 29.691 29.700 -0.037 0.000 0.746 167 E HN 0.198 nan 8.360 nan 0.000 0.452 168 L N 0.516 121.701 121.223 -0.062 0.000 2.093 168 L HA -0.138 4.207 4.340 0.008 0.000 0.208 168 L C 2.495 179.324 176.870 -0.068 0.000 1.085 168 L CA 0.742 55.538 54.840 -0.073 0.000 0.755 168 L CB -0.273 41.758 42.059 -0.047 0.000 0.904 168 L HN 0.266 nan 8.230 nan 0.000 0.435 169 I N -0.224 120.319 120.570 -0.045 0.000 2.179 169 I HA -0.311 3.864 4.170 0.008 0.000 0.242 169 I C 2.375 178.475 176.117 -0.028 0.000 1.088 169 I CA 1.359 62.643 61.300 -0.026 0.000 1.357 169 I CB -0.198 37.797 38.000 -0.008 0.000 1.051 169 I HN 0.222 nan 8.210 nan 0.000 0.409 170 L N -0.090 121.115 121.223 -0.031 0.000 2.191 170 L HA -0.173 4.172 4.340 0.008 0.000 0.212 170 L C 2.364 179.207 176.870 -0.044 0.000 1.103 170 L CA 1.022 55.845 54.840 -0.029 0.000 0.769 170 L CB -0.496 41.548 42.059 -0.025 0.000 0.908 170 L HN 0.176 nan 8.230 nan 0.000 0.438 171 S N -0.761 114.900 115.700 -0.065 0.000 2.561 171 S HA 0.127 4.602 4.470 0.008 0.000 0.225 171 S C 1.478 176.013 174.600 -0.108 0.000 0.977 171 S CA 0.829 58.974 58.200 -0.093 0.000 0.926 171 S CB 0.490 63.617 63.200 -0.123 0.000 0.769 171 S HN 0.685 nan 8.310 nan 0.000 0.533 172 G N 0.560 109.308 108.800 -0.086 0.000 2.421 172 G HA2 -0.023 3.942 3.960 0.008 0.000 0.188 172 G HA3 -0.023 3.942 3.960 0.008 0.000 0.188 172 G C 0.140 174.993 174.900 -0.078 0.000 1.001 172 G CA -0.320 44.731 45.100 -0.081 0.000 0.693 172 G HN 0.710 nan 8.290 nan 0.000 0.479 173 A N 0.683 123.449 122.820 -0.091 0.000 2.425 173 A HA 0.559 4.884 4.320 0.008 0.000 0.249 173 A C 1.043 178.604 177.584 -0.039 0.000 1.084 173 A CA 0.834 52.822 52.037 -0.083 0.000 0.781 173 A CB 0.325 19.275 19.000 -0.084 0.000 1.019 173 A HN 0.184 nan 8.150 nan 0.000 0.490 174 D N 0.869 121.236 120.400 -0.056 0.000 2.216 174 D HA 0.115 4.760 4.640 0.008 0.000 0.208 174 D C 0.088 176.411 176.300 0.039 0.000 0.960 174 D CA 1.427 55.423 54.000 -0.005 0.000 0.861 174 D CB 0.216 40.923 40.800 -0.155 0.000 0.985 174 D HN 0.556 nan 8.370 nan 0.000 0.493 175 I N 1.734 122.264 120.570 -0.066 0.000 2.499 175 I HA 0.185 4.359 4.170 0.008 0.000 0.288 175 I C -0.899 175.185 176.117 -0.055 0.000 1.048 175 I CA -0.712 60.554 61.300 -0.055 0.000 1.062 175 I CB 2.799 40.648 38.000 -0.252 0.000 1.238 175 I HN -0.281 nan 8.210 nan 0.000 0.426 176 I N 5.256 125.817 120.570 -0.015 0.000 2.354 176 I HA 0.326 4.501 4.170 0.008 0.000 0.292 176 I C 0.134 176.238 176.117 -0.022 0.000 0.989 176 I CA -0.779 60.510 61.300 -0.017 0.000 1.188 176 I CB 1.366 39.352 38.000 -0.023 0.000 1.342 176 I HN 0.545 nan 8.210 nan 0.000 0.457 177 K N 5.127 125.515 120.400 -0.019 0.000 2.276 177 K HA 0.501 4.826 4.320 0.008 0.000 0.285 177 K C -1.031 175.558 176.600 -0.018 0.000 1.062 177 K CA -0.301 55.973 56.287 -0.021 0.000 0.918 177 K CB 0.905 33.392 32.500 -0.020 0.000 1.055 177 K HN 0.395 nan 8.250 nan 0.000 0.477 178 V N 3.160 123.068 119.914 -0.009 0.000 2.384 178 V HA 0.755 4.880 4.120 0.008 0.000 0.287 178 V C 0.034 176.131 176.094 0.005 0.000 1.020 178 V CA -0.406 61.887 62.300 -0.012 0.000 0.850 178 V CB 1.277 33.093 31.823 -0.012 0.000 0.987 178 V HN 0.974 nan 8.190 nan 0.000 0.436 179 G N 5.040 113.841 108.800 0.002 0.000 2.220 179 G HA2 0.249 4.214 3.960 0.008 0.000 0.232 179 G HA3 0.249 4.214 3.960 0.008 0.000 0.232 179 G C -1.512 173.401 174.900 0.021 0.000 1.680 179 G CA -0.815 44.295 45.100 0.016 0.000 0.922 179 G HN 0.580 nan 8.290 nan 0.000 0.723 180 I N 2.305 122.896 120.570 0.034 0.000 2.468 180 I HA 0.563 4.738 4.170 0.008 0.000 0.284 180 I C 1.121 177.255 176.117 0.029 0.000 1.038 180 I CA 0.435 61.754 61.300 0.033 0.000 1.083 180 I CB 1.748 39.776 38.000 0.047 0.000 1.223 180 I HN 1.694 nan 8.210 nan 0.000 0.443 181 G N 6.547 115.356 108.800 0.016 0.000 2.217 181 G HA2 -0.172 3.792 3.960 0.008 0.000 0.246 181 G HA3 -0.172 3.792 3.960 0.008 0.000 0.246 181 G C -1.304 173.601 174.900 0.009 0.000 0.990 181 G CA 0.142 45.247 45.100 0.009 0.000 0.627 181 G HN 0.524 nan 8.290 nan 0.000 0.522 182 P HA 0.222 nan 4.420 nan 0.000 0.240 182 P C 1.342 178.668 177.300 0.044 0.000 1.190 182 P CA 1.153 64.262 63.100 0.016 0.000 0.781 182 P CB -0.091 31.613 31.700 0.007 0.000 0.931 183 G N 1.037 109.864 108.800 0.046 0.000 2.491 183 G HA2 0.162 4.127 3.960 0.008 0.000 0.238 183 G HA3 0.162 4.127 3.960 0.008 0.000 0.238 183 G C 1.242 176.184 174.900 0.070 0.000 1.277 183 G CA 0.293 45.434 45.100 0.067 0.000 0.851 183 G HN 0.192 nan 8.290 nan 0.000 0.573 184 S N 0.060 115.830 115.700 0.116 0.000 2.400 184 S HA -0.178 4.296 4.470 0.008 0.000 0.232 184 S C 1.672 176.323 174.600 0.086 0.000 1.025 184 S CA 1.594 59.871 58.200 0.129 0.000 0.993 184 S CB -0.299 63.024 63.200 0.205 0.000 0.808 184 S HN 1.247 nan 8.310 nan 0.000 0.478 185 V N -1.588 118.339 119.914 0.022 0.000 3.043 185 V HA 0.482 4.606 4.120 0.008 0.000 0.357 185 V C 0.462 176.513 176.094 -0.071 0.000 1.372 185 V CA -1.081 61.169 62.300 -0.083 0.000 1.214 185 V CB -1.208 30.420 31.823 -0.325 0.000 1.224 185 V HN 0.565 nan 8.190 nan 0.000 0.507 186 C N 2.242 121.526 119.300 -0.025 0.000 2.401 186 C HA 0.699 5.164 4.460 0.008 0.000 0.365 186 C C 1.718 176.699 174.990 -0.015 0.000 1.250 186 C CA 0.851 59.858 59.018 -0.020 0.000 2.131 186 C CB 1.205 28.943 27.740 -0.003 0.000 2.445 186 C HN 0.792 nan 8.230 nan 0.000 0.550 187 T N 0.269 114.813 114.554 -0.017 0.000 3.145 187 T HA 0.077 4.432 4.350 0.008 0.000 0.281 187 T C 1.173 175.863 174.700 -0.016 0.000 1.003 187 T CA 0.348 62.438 62.100 -0.016 0.000 0.901 187 T CB -0.202 68.655 68.868 -0.019 0.000 1.112 187 T HN 0.674 nan 8.240 nan 0.000 0.535 188 T N 2.700 117.245 114.554 -0.015 0.000 2.685 188 T HA -0.174 4.181 4.350 0.008 0.000 0.268 188 T C 2.026 176.716 174.700 -0.016 0.000 1.034 188 T CA 1.747 63.838 62.100 -0.015 0.000 1.149 188 T CB -0.206 68.655 68.868 -0.012 0.000 0.860 188 T HN 0.471 nan 8.240 nan 0.000 0.449 189 R N 0.441 120.932 120.500 -0.014 0.000 2.092 189 R HA 0.059 4.404 4.340 0.008 0.000 0.231 189 R C 2.603 178.891 176.300 -0.019 0.000 1.119 189 R CA 1.080 57.170 56.100 -0.017 0.000 0.970 189 R CB -0.072 30.218 30.300 -0.017 0.000 0.864 189 R HN 0.317 nan 8.270 nan 0.000 0.440 190 K N 0.130 120.520 120.400 -0.018 0.000 2.103 190 K HA -0.035 4.290 4.320 0.008 0.000 0.204 190 K C 1.773 178.361 176.600 -0.019 0.000 1.052 190 K CA 0.849 57.126 56.287 -0.018 0.000 0.945 190 K CB 0.249 32.739 32.500 -0.016 0.000 0.722 190 K HN -0.084 nan 8.250 nan 0.000 0.443 191 K N -0.229 120.159 120.400 -0.019 0.000 2.228 191 K HA -0.024 4.301 4.320 0.008 0.000 0.202 191 K C 1.885 178.472 176.600 -0.021 0.000 1.051 191 K CA 1.469 57.744 56.287 -0.020 0.000 0.960 191 K CB 0.302 32.789 32.500 -0.020 0.000 0.743 191 K HN 0.351 nan 8.250 nan 0.000 0.458 192 T N -5.444 109.097 114.554 -0.022 0.000 2.992 192 T HA 0.232 4.587 4.350 0.008 0.000 0.255 192 T C 1.327 176.011 174.700 -0.026 0.000 0.938 192 T CA 0.747 62.832 62.100 -0.025 0.000 0.895 192 T CB 0.619 69.472 68.868 -0.026 0.000 1.221 192 T HN 0.193 nan 8.240 nan 0.000 0.512 193 G N 1.186 109.971 108.800 -0.025 0.000 2.162 193 G HA2 -0.215 3.749 3.960 0.008 0.000 0.260 193 G HA3 -0.215 3.749 3.960 0.008 0.000 0.260 193 G C 0.031 174.914 174.900 -0.029 0.000 0.976 193 G CA 0.151 45.234 45.100 -0.027 0.000 0.655 193 G HN 0.831 nan 8.290 nan 0.000 0.533 194 V N 0.310 120.207 119.914 -0.027 0.000 2.481 194 V HA 0.884 5.009 4.120 0.008 0.000 0.286 194 V C 0.883 176.971 176.094 -0.011 0.000 1.042 194 V CA 0.760 63.043 62.300 -0.027 0.000 0.928 194 V CB 1.254 33.054 31.823 -0.040 0.000 0.986 194 V HN 1.535 nan 8.190 nan 0.000 0.462 195 G N 3.012 111.819 108.800 0.011 0.000 2.323 195 G HA2 0.436 4.401 3.960 0.008 0.000 0.291 195 G HA3 0.436 4.401 3.960 0.008 0.000 0.291 195 G C -2.194 172.786 174.900 0.134 0.000 1.278 195 G CA -0.453 44.676 45.100 0.050 0.000 0.860 195 G HN 0.606 nan 8.290 nan 0.000 0.504 196 Y N -0.035 120.232 120.300 -0.055 0.000 2.409 196 Y HA 0.483 5.038 4.550 0.008 0.000 0.321 196 Y C -2.479 173.371 175.900 -0.083 0.000 1.209 196 Y CA -0.920 57.144 58.100 -0.059 0.000 1.086 196 Y CB 2.463 40.899 38.460 -0.040 0.000 1.320 196 Y HN 0.537 nan 8.280 nan 0.000 0.440 197 P HA 0.033 nan 4.420 nan 0.000 0.264 197 P C -0.025 177.235 177.300 -0.067 0.000 1.193 197 P CA 0.297 63.316 63.100 -0.134 0.000 0.763 197 P CB 1.099 32.672 31.700 -0.211 0.000 0.810 198 Q N 3.273 122.941 119.800 -0.221 0.000 2.137 198 Q HA -0.096 4.249 4.340 0.008 0.000 0.198 198 Q C 1.500 177.310 176.000 -0.318 0.000 0.960 198 Q CA 1.342 56.980 55.803 -0.274 0.000 0.847 198 Q CB -0.815 27.655 28.738 -0.447 0.000 0.915 198 Q HN 0.370 nan 8.270 nan 0.000 0.448 199 L N -0.303 120.647 121.223 -0.454 0.000 2.027 199 L HA -0.087 4.257 4.340 0.008 0.000 0.206 199 L C 2.102 178.928 176.870 -0.073 0.000 1.074 199 L CA 1.954 56.635 54.840 -0.266 0.000 0.745 199 L CB -0.826 41.054 42.059 -0.299 0.000 0.898 199 L HN 0.128 nan 8.230 nan 0.000 0.433 200 S N -0.207 115.465 115.700 -0.046 0.000 2.370 200 S HA -0.203 4.272 4.470 0.008 0.000 0.226 200 S C 2.096 176.791 174.600 0.159 0.000 1.033 200 S CA 1.168 59.409 58.200 0.069 0.000 1.011 200 S CB -0.657 62.583 63.200 0.067 0.000 0.852 200 S HN 0.663 nan 8.310 nan 0.000 0.457 201 A N 1.104 124.037 122.820 0.188 0.000 1.877 201 A HA -0.068 4.257 4.320 0.008 0.000 0.216 201 A C 2.359 179.946 177.584 0.006 0.000 1.186 201 A CA 1.633 53.704 52.037 0.057 0.000 0.620 201 A CB -0.963 18.056 19.000 0.032 0.000 0.822 201 A HN 0.343 nan 8.150 nan 0.000 0.443 202 V N -0.041 119.891 119.914 0.029 0.000 2.261 202 V HA -0.348 3.776 4.120 0.008 0.000 0.246 202 V C 2.674 178.801 176.094 0.056 0.000 1.047 202 V CA 2.380 64.710 62.300 0.051 0.000 1.015 202 V CB -0.740 31.148 31.823 0.109 0.000 0.642 202 V HN 0.587 nan 8.190 nan 0.000 0.446 203 M N -0.438 119.212 119.600 0.083 0.000 2.080 203 M HA -0.256 4.229 4.480 0.008 0.000 0.260 203 M C 2.312 178.641 176.300 0.048 0.000 1.068 203 M CA 2.413 57.770 55.300 0.096 0.000 1.109 203 M CB -0.572 32.100 32.600 0.120 0.000 1.342 203 M HN 0.439 nan 8.290 nan 0.000 0.405 204 E N -0.147 120.076 120.200 0.038 0.000 2.051 204 E HA -0.196 4.159 4.350 0.008 0.000 0.192 204 E C 1.960 178.539 176.600 -0.035 0.000 0.991 204 E CA 1.651 58.059 56.400 0.013 0.000 0.799 204 E CB 0.054 29.766 29.700 0.021 0.000 0.748 204 E HN 0.557 nan 8.360 nan 0.000 0.449 205 C N 0.391 119.657 119.300 -0.056 0.000 2.457 205 C HA 0.121 4.586 4.460 0.008 0.000 0.278 205 C C 2.834 177.734 174.990 -0.151 0.000 1.309 205 C CA 0.622 59.586 59.018 -0.091 0.000 1.735 205 C CB -0.848 26.841 27.740 -0.084 0.000 1.992 205 C HN 0.623 nan 8.230 nan 0.000 0.493 206 A N 1.129 123.848 122.820 -0.169 0.000 1.883 206 A HA -0.215 4.110 4.320 0.008 0.000 0.217 206 A C 1.763 179.048 177.584 -0.498 0.000 1.186 206 A CA 2.256 54.049 52.037 -0.407 0.000 0.624 206 A CB -0.648 18.240 19.000 -0.188 0.000 0.822 206 A HN 0.514 nan 8.150 nan 0.000 0.444 207 D N 0.084 120.381 120.400 -0.171 0.000 2.104 207 D HA -0.087 4.558 4.640 0.008 0.000 0.194 207 D C 2.272 178.528 176.300 -0.074 0.000 0.994 207 D CA 1.669 55.630 54.000 -0.064 0.000 0.830 207 D CB -0.547 40.254 40.800 0.003 0.000 0.959 207 D HN 0.420 nan 8.370 nan 0.000 0.452 208 A N 1.090 123.859 122.820 -0.085 0.000 1.865 208 A HA -0.107 4.218 4.320 0.008 0.000 0.217 208 A C 2.339 179.879 177.584 -0.073 0.000 1.191 208 A CA 2.668 54.667 52.037 -0.062 0.000 0.623 208 A CB -0.946 18.018 19.000 -0.060 0.000 0.826 208 A HN 0.248 nan 8.150 nan 0.000 0.444 209 A N -0.654 122.083 122.820 -0.139 0.000 1.883 209 A HA -0.218 4.106 4.320 0.008 0.000 0.217 209 A C 1.930 179.495 177.584 -0.032 0.000 1.186 209 A CA 1.802 53.772 52.037 -0.111 0.000 0.624 209 A CB -1.123 17.778 19.000 -0.165 0.000 0.822 209 A HN 0.781 nan 8.150 nan 0.000 0.444 210 H N -1.292 117.744 119.070 -0.057 0.000 2.423 210 H HA -0.018 4.542 4.556 0.008 0.000 0.297 210 H C 2.305 177.604 175.328 -0.049 0.000 1.075 210 H CA 0.241 56.243 56.048 -0.076 0.000 1.342 210 H CB -0.047 29.685 29.762 -0.051 0.000 1.395 210 H HN 0.551 nan 8.280 nan 0.000 0.530 211 G N 0.577 109.424 108.800 0.079 0.000 2.470 211 G HA2 -0.161 3.804 3.960 0.008 0.000 0.220 211 G HA3 -0.161 3.804 3.960 0.008 0.000 0.220 211 G C 1.290 176.206 174.900 0.027 0.000 1.121 211 G CA 0.445 45.571 45.100 0.043 0.000 0.766 211 G HN 0.285 nan 8.290 nan 0.000 0.553 212 L N -0.530 120.706 121.223 0.021 0.000 2.667 212 L HA 0.211 4.555 4.340 0.008 0.000 0.232 212 L C 0.708 177.590 176.870 0.021 0.000 1.138 212 L CA -0.178 54.672 54.840 0.017 0.000 0.921 212 L CB 0.207 42.273 42.059 0.011 0.000 1.180 212 L HN 0.025 nan 8.230 nan 0.000 0.487 213 K N -0.193 120.215 120.400 0.012 0.000 3.160 213 K HA -0.157 4.168 4.320 0.008 0.000 0.280 213 K C 0.498 177.074 176.600 -0.039 0.000 1.154 213 K CA 0.701 56.977 56.287 -0.018 0.000 0.822 213 K CB -2.205 30.305 32.500 0.016 0.000 1.239 213 K HN 0.495 nan 8.250 nan 0.000 0.489 214 G N -0.619 108.164 108.800 -0.029 0.000 2.606 214 G HA2 0.615 4.580 3.960 0.008 0.000 0.262 214 G HA3 0.615 4.580 3.960 0.008 0.000 0.262 214 G C -0.635 174.158 174.900 -0.178 0.000 1.394 214 G CA -0.428 44.684 45.100 0.021 0.000 1.044 214 G HN 0.307 nan 8.290 nan 0.000 0.553 215 H N -2.059 117.085 119.070 0.123 0.000 3.008 215 H HA 0.574 5.135 4.556 0.008 0.000 0.354 215 H C -0.373 174.992 175.328 0.062 0.000 1.252 215 H CA -0.557 55.557 56.048 0.110 0.000 1.117 215 H CB 2.154 31.957 29.762 0.068 0.000 1.857 215 H HN 0.662 nan 8.280 nan 0.000 0.547 216 I N -0.882 119.819 120.570 0.219 0.000 2.828 216 I HA 0.633 4.808 4.170 0.008 0.000 0.302 216 I C -1.295 174.940 176.117 0.197 0.000 1.101 216 I CA -1.037 60.337 61.300 0.124 0.000 1.031 216 I CB 2.348 40.369 38.000 0.034 0.000 1.231 216 I HN 0.404 nan 8.210 nan 0.000 0.427 217 I N 3.025 123.650 120.570 0.092 0.000 2.378 217 I HA 0.260 4.435 4.170 0.008 0.000 0.291 217 I C 0.198 176.350 176.117 0.059 0.000 0.992 217 I CA -0.502 60.850 61.300 0.086 0.000 1.154 217 I CB 1.931 39.907 38.000 -0.040 0.000 1.315 217 I HN 0.657 nan 8.210 nan 0.000 0.448 218 S N 4.560 120.301 115.700 0.069 0.000 2.405 218 S HA 0.103 4.578 4.470 0.008 0.000 0.291 218 S C -0.480 174.157 174.600 0.061 0.000 1.137 218 S CA -0.396 57.846 58.200 0.069 0.000 1.061 218 S CB -0.108 63.147 63.200 0.092 0.000 1.001 218 S HN 0.530 nan 8.310 nan 0.000 0.507 219 D N 3.910 124.344 120.400 0.057 0.000 2.441 219 D HA 0.610 5.254 4.640 0.008 0.000 0.231 219 D C 0.254 176.596 176.300 0.070 0.000 1.073 219 D CA 0.762 54.793 54.000 0.051 0.000 0.850 219 D CB 0.509 41.326 40.800 0.028 0.000 1.062 219 D HN 0.907 nan 8.370 nan 0.000 0.524 220 G N 1.697 110.553 108.800 0.092 0.000 2.619 220 G HA2 0.419 4.383 3.960 0.008 0.000 0.686 220 G HA3 0.419 4.383 3.960 0.008 0.000 0.686 220 G C 0.689 175.693 174.900 0.173 0.000 1.256 220 G CA 0.017 45.184 45.100 0.110 0.000 0.826 220 G HN 1.368 nan 8.290 nan 0.000 0.619 221 G N -2.022 106.878 108.800 0.168 0.000 2.199 221 G HA2 -0.079 3.885 3.960 0.008 0.000 0.254 221 G HA3 -0.079 3.885 3.960 0.008 0.000 0.254 221 G C 0.889 175.983 174.900 0.324 0.000 0.982 221 G CA 0.981 46.219 45.100 0.229 0.000 0.632 221 G HN 1.981 nan 8.290 nan 0.000 0.529 222 C N 2.217 121.636 119.300 0.197 0.000 2.394 222 C HA 0.631 5.096 4.460 0.008 0.000 0.362 222 C C 1.732 176.742 174.990 0.033 0.000 1.268 222 C CA 0.411 59.446 59.018 0.028 0.000 1.828 222 C CB 0.700 28.378 27.740 -0.104 0.000 2.442 222 C HN 0.815 nan 8.230 nan 0.000 0.549 223 S N 0.105 115.821 115.700 0.026 0.000 2.603 223 S HA 0.235 4.709 4.470 0.008 0.000 0.232 223 S C 0.210 174.810 174.600 -0.001 0.000 1.016 223 S CA -0.181 58.033 58.200 0.023 0.000 0.976 223 S CB -0.352 62.876 63.200 0.047 0.000 0.921 223 S HN 0.945 nan 8.310 nan 0.000 0.516 224 C N -1.688 117.597 119.300 -0.025 0.000 3.241 224 C HA 0.703 5.168 4.460 0.008 0.000 0.312 224 C C -2.405 172.557 174.990 -0.047 0.000 1.350 224 C CA -1.640 57.363 59.018 -0.025 0.000 1.415 224 C CB 0.856 28.590 27.740 -0.011 0.000 1.770 224 C HN 0.034 nan 8.230 nan 0.000 0.466 225 P HA 0.015 nan 4.420 nan 0.000 0.216 225 P C 1.756 179.042 177.300 -0.023 0.000 1.150 225 P CA 2.765 65.856 63.100 -0.013 0.000 0.843 225 P CB -0.128 31.581 31.700 0.014 0.000 0.787 226 G N -0.045 108.743 108.800 -0.021 0.000 2.469 226 G HA2 -0.290 3.675 3.960 0.008 0.000 0.220 226 G HA3 -0.290 3.675 3.960 0.008 0.000 0.220 226 G C 1.245 176.082 174.900 -0.105 0.000 1.136 226 G CA 1.190 46.276 45.100 -0.024 0.000 0.759 226 G HN 0.199 nan 8.290 nan 0.000 0.562 227 D N 0.128 120.404 120.400 -0.207 0.000 2.117 227 D HA -0.077 4.568 4.640 0.008 0.000 0.198 227 D C 2.833 178.745 176.300 -0.646 0.000 0.982 227 D CA 0.861 54.532 54.000 -0.548 0.000 0.828 227 D CB -0.531 39.941 40.800 -0.546 0.000 0.967 227 D HN 0.221 nan 8.370 nan 0.000 0.464 228 V N 1.729 121.429 119.914 -0.357 0.000 2.287 228 V HA -0.274 3.851 4.120 0.008 0.000 0.248 228 V C 2.597 178.583 176.094 -0.180 0.000 1.053 228 V CA 1.940 64.059 62.300 -0.302 0.000 1.027 228 V CB -0.977 30.769 31.823 -0.127 0.000 0.646 228 V HN 0.182 nan 8.190 nan 0.000 0.447 229 A N -0.125 122.700 122.820 0.008 0.000 1.908 229 A HA -0.265 4.059 4.320 0.008 0.000 0.218 229 A C 2.302 179.984 177.584 0.164 0.000 1.181 229 A CA 2.174 54.312 52.037 0.168 0.000 0.627 229 A CB -0.482 18.597 19.000 0.132 0.000 0.818 229 A HN 0.575 nan 8.150 nan 0.000 0.445 230 K N -0.323 120.117 120.400 0.066 0.000 2.057 230 K HA -0.056 4.269 4.320 0.008 0.000 0.207 230 K C 2.294 179.044 176.600 0.251 0.000 1.049 230 K CA 1.142 57.562 56.287 0.221 0.000 0.931 230 K CB -0.331 32.235 32.500 0.110 0.000 0.714 230 K HN 0.450 nan 8.250 nan 0.000 0.440 231 A N 0.871 123.681 122.820 -0.016 0.000 1.902 231 A HA -0.135 4.190 4.320 0.008 0.000 0.217 231 A C 1.896 179.552 177.584 0.120 0.000 1.181 231 A CA 1.243 53.330 52.037 0.084 0.000 0.623 231 A CB -0.624 18.300 19.000 -0.127 0.000 0.818 231 A HN 0.156 nan 8.150 nan 0.000 0.443 232 F N 0.427 120.461 119.950 0.139 0.000 2.134 232 F HA -0.013 4.520 4.527 0.009 0.000 0.299 232 F C 2.649 178.535 175.800 0.144 0.000 1.097 232 F CA 0.824 58.902 58.000 0.130 0.000 1.264 232 F CB -1.119 37.934 39.000 0.088 0.000 1.001 232 F HN 0.265 nan 8.300 nan 0.000 0.479 233 G N -0.791 108.220 108.800 0.351 0.000 2.422 233 G HA2 -0.112 3.852 3.960 0.008 0.000 0.218 233 G HA3 -0.112 3.852 3.960 0.008 0.000 0.218 233 G C 1.767 176.807 174.900 0.233 0.000 1.140 233 G CA 0.661 45.886 45.100 0.209 0.000 0.775 233 G HN 0.439 nan 8.290 nan 0.000 0.545 234 A N -0.443 122.643 122.820 0.443 0.000 2.235 234 A HA 0.450 4.775 4.320 0.008 0.000 0.208 234 A C 1.968 179.722 177.584 0.284 0.000 1.172 234 A CA 1.442 53.739 52.037 0.433 0.000 0.786 234 A CB -0.386 18.872 19.000 0.429 0.000 0.804 234 A HN 1.566 nan 8.150 nan 0.000 0.479 235 G N -2.493 106.474 108.800 0.278 0.000 2.184 235 G HA2 0.165 4.130 3.960 0.008 0.000 0.206 235 G HA3 0.165 4.130 3.960 0.008 0.000 0.206 235 G C 0.373 175.476 174.900 0.338 0.000 0.995 235 G CA 0.041 45.323 45.100 0.304 0.000 0.651 235 G HN 1.514 nan 8.290 nan 0.000 0.511 236 A N 0.502 123.494 122.820 0.286 0.000 2.511 236 A HA 0.512 4.836 4.320 0.008 0.000 0.242 236 A C 1.234 179.048 177.584 0.383 0.000 1.069 236 A CA 0.929 53.123 52.037 0.261 0.000 0.763 236 A CB 0.266 19.352 19.000 0.143 0.000 1.001 236 A HN 0.267 nan 8.150 nan 0.000 0.498 237 D N 1.229 121.823 120.400 0.323 0.000 2.120 237 D HA 0.039 4.684 4.640 0.008 0.000 0.202 237 D C -0.115 176.280 176.300 0.159 0.000 0.972 237 D CA 1.502 55.617 54.000 0.190 0.000 0.837 237 D CB 0.065 40.780 40.800 -0.141 0.000 0.989 237 D HN 0.587 nan 8.370 nan 0.000 0.469 238 F N -0.099 119.997 119.950 0.243 0.000 2.579 238 F HA 0.434 4.966 4.527 0.007 0.000 0.324 238 F C -0.077 175.734 175.800 0.018 0.000 1.058 238 F CA -1.163 56.967 58.000 0.216 0.000 0.944 238 F CB 2.067 41.068 39.000 0.003 0.000 1.245 238 F HN -0.419 nan 8.300 nan 0.000 0.477 239 V N 2.674 122.674 119.914 0.144 0.000 2.588 239 V HA 0.415 4.540 4.120 0.008 0.000 0.304 239 V C -0.568 175.554 176.094 0.046 0.000 1.042 239 V CA -0.746 61.510 62.300 -0.074 0.000 0.877 239 V CB 1.860 33.425 31.823 -0.430 0.000 0.996 239 V HN 0.788 nan 8.190 nan 0.000 0.425 240 M N 6.041 125.661 119.600 0.034 0.000 2.268 240 M HA 0.679 5.164 4.480 0.008 0.000 0.344 240 M C -1.859 174.468 176.300 0.046 0.000 1.106 240 M CA -0.436 54.893 55.300 0.049 0.000 1.010 240 M CB 1.264 33.885 32.600 0.036 0.000 1.649 240 M HN 0.562 nan 8.290 nan 0.000 0.443 241 L N 4.762 126.016 121.223 0.051 0.000 2.356 241 L HA 0.605 4.950 4.340 0.008 0.000 0.277 241 L C 0.497 177.399 176.870 0.053 0.000 0.996 241 L CA -0.581 54.284 54.840 0.042 0.000 0.822 241 L CB 1.725 43.796 42.059 0.019 0.000 1.256 241 L HN 0.985 nan 8.230 nan 0.000 0.413 242 G N 1.345 110.191 108.800 0.076 0.000 2.651 242 G HA2 0.124 4.089 3.960 0.008 0.000 0.226 242 G HA3 0.124 4.089 3.960 0.008 0.000 0.226 242 G C 1.239 176.089 174.900 -0.083 0.000 1.542 242 G CA 0.669 45.839 45.100 0.116 0.000 0.868 242 G HN 0.743 nan 8.290 nan 0.000 0.588 243 G N 1.035 109.809 108.800 -0.043 0.000 2.547 243 G HA2 -0.318 3.647 3.960 0.008 0.000 0.221 243 G HA3 -0.318 3.647 3.960 0.008 0.000 0.221 243 G C 1.889 176.642 174.900 -0.246 0.000 1.140 243 G CA 1.387 46.318 45.100 -0.281 0.000 0.760 243 G HN 0.374 nan 8.290 nan 0.000 0.583 244 M N -0.302 119.242 119.600 -0.094 0.000 2.358 244 M HA 0.140 4.625 4.480 0.008 0.000 0.264 244 M C 2.076 178.385 176.300 0.014 0.000 1.064 244 M CA 0.904 56.179 55.300 -0.042 0.000 1.093 244 M CB -0.060 32.531 32.600 -0.016 0.000 1.401 244 M HN 0.171 nan 8.290 nan 0.000 0.440 245 L N -1.138 120.066 121.223 -0.033 0.000 2.590 245 L HA 0.297 4.642 4.340 0.008 0.000 0.227 245 L C 1.155 178.068 176.870 0.072 0.000 1.099 245 L CA -0.677 54.185 54.840 0.037 0.000 0.872 245 L CB -0.322 41.717 42.059 -0.033 0.000 1.088 245 L HN 0.071 nan 8.230 nan 0.000 0.479 246 A N 0.154 122.825 122.820 -0.248 0.000 2.406 246 A HA 0.430 4.755 4.320 0.008 0.000 0.243 246 A C 1.392 178.815 177.584 -0.268 0.000 1.082 246 A CA 0.727 52.525 52.037 -0.399 0.000 0.786 246 A CB -0.084 18.230 19.000 -1.142 0.000 1.029 246 A HN 0.519 nan 8.150 nan 0.000 0.495 247 G N 0.077 108.778 108.800 -0.165 0.000 2.157 247 G HA2 -0.193 3.772 3.960 0.008 0.000 0.248 247 G HA3 -0.193 3.772 3.960 0.008 0.000 0.248 247 G C 0.043 174.765 174.900 -0.296 0.000 0.979 247 G CA 0.785 45.785 45.100 -0.166 0.000 0.650 247 G HN 1.174 nan 8.290 nan 0.000 0.529 248 H N -0.255 118.767 119.070 -0.081 0.000 2.517 248 H HA 0.624 5.186 4.556 0.010 0.000 0.346 248 H C 1.758 177.131 175.328 0.075 0.000 1.222 248 H CA 0.125 56.096 56.048 -0.129 0.000 1.314 248 H CB 1.237 30.927 29.762 -0.119 0.000 1.609 248 H HN 0.064 nan 8.280 nan 0.000 0.571 249 S N 0.476 116.325 115.700 0.248 0.000 2.387 249 S HA -0.198 4.277 4.470 0.008 0.000 0.230 249 S C 1.393 176.114 174.600 0.201 0.000 1.035 249 S CA 1.756 60.139 58.200 0.306 0.000 1.014 249 S CB -0.165 63.185 63.200 0.249 0.000 0.836 249 S HN 0.614 nan 8.310 nan 0.000 0.466 250 E N 1.372 121.663 120.200 0.151 0.000 2.371 250 E HA 0.141 4.496 4.350 0.008 0.000 0.194 250 E C 0.509 177.177 176.600 0.114 0.000 1.012 250 E CA 0.051 56.517 56.400 0.109 0.000 0.860 250 E CB 0.045 29.778 29.700 0.056 0.000 0.811 250 E HN 0.303 nan 8.360 nan 0.000 0.502 251 S N 0.272 116.052 115.700 0.134 0.000 2.593 251 S HA 0.440 4.915 4.470 0.008 0.000 0.269 251 S C 0.720 175.389 174.600 0.115 0.000 1.334 251 S CA -0.357 57.910 58.200 0.111 0.000 1.015 251 S CB 1.184 64.444 63.200 0.100 0.000 0.912 251 S HN 0.305 nan 8.310 nan 0.000 0.541 252 G N -0.235 108.620 108.800 0.091 0.000 2.516 252 G HA2 0.585 4.549 3.960 0.008 0.000 0.276 252 G HA3 0.585 4.549 3.960 0.008 0.000 0.276 252 G C 0.307 175.264 174.900 0.096 0.000 1.390 252 G CA -0.182 44.968 45.100 0.083 0.000 1.050 252 G HN 1.411 nan 8.290 nan 0.000 0.519 253 G N -1.632 107.234 108.800 0.109 0.000 2.788 253 G HA2 0.056 4.021 3.960 0.008 0.000 0.686 253 G HA3 0.056 4.021 3.960 0.008 0.000 0.686 253 G C -0.395 174.585 174.900 0.132 0.000 1.147 253 G CA 0.090 45.286 45.100 0.160 0.000 0.755 253 G HN 0.771 nan 8.290 nan 0.000 0.634 254 E N 0.492 120.766 120.200 0.124 0.000 2.360 254 E HA 0.358 4.713 4.350 0.008 0.000 0.269 254 E C 0.789 177.439 176.600 0.082 0.000 1.022 254 E CA -0.812 55.635 56.400 0.079 0.000 0.887 254 E CB 0.605 30.334 29.700 0.049 0.000 0.990 254 E HN 0.527 nan 8.360 nan 0.000 0.426 255 L N 6.806 128.057 121.223 0.046 0.000 2.361 255 L HA 0.272 4.617 4.340 0.008 0.000 0.278 255 L C -0.877 176.003 176.870 0.017 0.000 1.113 255 L CA 0.238 55.083 54.840 0.008 0.000 0.849 255 L CB 0.054 42.063 42.059 -0.084 0.000 1.155 255 L HN 0.631 nan 8.230 nan 0.000 0.452 256 I N 5.406 126.014 120.570 0.064 0.000 2.410 256 I HA 0.272 4.446 4.170 0.008 0.000 0.286 256 I C -0.224 175.965 176.117 0.120 0.000 1.009 256 I CA -0.483 60.870 61.300 0.088 0.000 1.111 256 I CB 1.814 39.879 38.000 0.108 0.000 1.262 256 I HN 0.524 nan 8.210 nan 0.000 0.443 257 E N 7.777 128.012 120.200 0.060 0.000 2.081 257 E HA 0.492 4.847 4.350 0.008 0.000 0.276 257 E C -0.717 175.934 176.600 0.084 0.000 0.950 257 E CA -0.684 55.751 56.400 0.058 0.000 0.776 257 E CB 1.351 31.049 29.700 -0.004 0.000 1.094 257 E HN 0.541 nan 8.360 nan 0.000 0.402 258 R N 1.625 122.213 120.500 0.148 0.000 2.707 258 R HA 0.310 4.655 4.340 0.008 0.000 0.272 258 R C -1.059 175.327 176.300 0.144 0.000 1.011 258 R CA -0.816 55.354 56.100 0.117 0.000 0.893 258 R CB 0.967 31.320 30.300 0.088 0.000 1.233 258 R HN 0.165 nan 8.270 nan 0.000 0.464 259 D N 1.001 121.454 120.400 0.087 0.000 2.737 259 D HA -0.201 4.443 4.640 0.008 0.000 0.233 259 D C 0.880 177.224 176.300 0.073 0.000 1.155 259 D CA 2.112 56.159 54.000 0.079 0.000 0.667 259 D CB -1.177 39.680 40.800 0.095 0.000 1.060 259 D HN 1.142 nan 8.370 nan 0.000 0.427 260 G N -0.757 108.074 108.800 0.053 0.000 2.168 260 G HA2 -0.365 3.600 3.960 0.008 0.000 0.263 260 G HA3 -0.365 3.600 3.960 0.008 0.000 0.263 260 G C 0.304 175.211 174.900 0.012 0.000 0.977 260 G CA 1.067 46.185 45.100 0.029 0.000 0.659 260 G HN 0.551 nan 8.290 nan 0.000 0.533 261 K N -0.721 119.691 120.400 0.020 0.000 2.433 261 K HA 0.662 4.986 4.320 0.008 0.000 0.252 261 K C -0.505 176.005 176.600 -0.150 0.000 1.015 261 K CA -1.010 55.220 56.287 -0.096 0.000 0.860 261 K CB 1.795 34.185 32.500 -0.184 0.000 1.359 261 K HN 0.064 nan 8.250 nan 0.000 0.452 262 K N 1.490 121.701 120.400 -0.315 0.000 2.292 262 K HA 0.437 4.762 4.320 0.008 0.000 0.257 262 K C -1.382 175.001 176.600 -0.361 0.000 0.940 262 K CA -0.641 55.514 56.287 -0.219 0.000 0.811 262 K CB 1.233 33.636 32.500 -0.161 0.000 1.120 262 K HN 0.425 nan 8.250 nan 0.000 0.428 263 Y N 0.424 120.756 120.300 0.054 0.000 2.581 263 Y HA 0.427 4.979 4.550 0.003 0.000 0.345 263 Y C -0.232 175.725 175.900 0.094 0.000 1.036 263 Y CA -1.156 56.998 58.100 0.089 0.000 1.042 263 Y CB 1.883 40.380 38.460 0.061 0.000 1.289 263 Y HN 0.148 nan 8.280 nan 0.000 0.471 264 K N 2.018 122.601 120.400 0.305 0.000 2.371 264 K HA 0.483 4.808 4.320 0.008 0.000 0.251 264 K C -1.182 175.553 176.600 0.225 0.000 0.934 264 K CA -0.833 55.592 56.287 0.229 0.000 0.798 264 K CB 2.758 35.387 32.500 0.215 0.000 1.204 264 K HN 0.588 nan 8.250 nan 0.000 0.427 265 L N 2.322 123.670 121.223 0.209 0.000 2.456 265 L HA 0.307 4.652 4.340 0.008 0.000 0.272 265 L C -0.110 176.952 176.870 0.320 0.000 1.189 265 L CA 0.011 55.001 54.840 0.250 0.000 0.846 265 L CB 0.127 42.340 42.059 0.257 0.000 1.111 265 L HN 0.536 nan 8.230 nan 0.000 0.475 266 F N 4.126 124.149 119.950 0.122 0.000 2.574 266 F HA 0.535 5.065 4.527 0.004 0.000 0.313 266 F C -1.194 174.641 175.800 0.058 0.000 1.130 266 F CA -0.735 57.254 58.000 -0.019 0.000 0.936 266 F CB 1.359 40.352 39.000 -0.012 0.000 1.219 266 F HN 0.381 nan 8.300 nan 0.000 0.445 267 Y N 2.932 122.923 120.300 -0.514 0.000 2.581 267 Y HA 0.774 5.327 4.550 0.006 0.000 0.337 267 Y C -0.319 175.318 175.900 -0.439 0.000 1.108 267 Y CA -1.674 56.174 58.100 -0.420 0.000 1.033 267 Y CB 0.704 39.053 38.460 -0.184 0.000 1.318 267 Y HN 0.764 nan 8.280 nan 0.000 0.459 268 G N 2.070 110.788 108.800 -0.137 0.000 2.483 268 G HA2 0.316 4.281 3.960 0.008 0.000 0.248 268 G HA3 0.316 4.281 3.960 0.008 0.000 0.248 268 G C 0.308 175.228 174.900 0.033 0.000 1.248 268 G CA -0.800 44.229 45.100 -0.117 0.000 0.838 268 G HN 0.707 nan 8.290 nan 0.000 0.566 269 M N 1.658 121.266 119.600 0.014 0.000 2.562 269 M HA 0.002 4.487 4.480 0.008 0.000 0.257 269 M C 2.126 178.474 176.300 0.079 0.000 1.099 269 M CA 0.672 56.023 55.300 0.084 0.000 1.099 269 M CB -0.393 32.243 32.600 0.060 0.000 1.427 269 M HN 0.623 nan 8.290 nan 0.000 0.489 270 S N -0.994 114.730 115.700 0.040 0.000 2.574 270 S HA 0.173 4.648 4.470 0.008 0.000 0.242 270 S C 0.587 175.194 174.600 0.012 0.000 0.982 270 S CA -0.491 57.724 58.200 0.025 0.000 0.977 270 S CB -0.351 62.852 63.200 0.004 0.000 0.814 270 S HN 0.364 nan 8.310 nan 0.000 0.464 271 S N 0.950 116.664 115.700 0.024 0.000 2.593 271 S HA 0.316 4.791 4.470 0.008 0.000 0.269 271 S C 1.018 175.594 174.600 -0.040 0.000 1.334 271 S CA -0.563 57.632 58.200 -0.008 0.000 1.015 271 S CB 0.604 63.808 63.200 0.007 0.000 0.912 271 S HN 0.269 nan 8.310 nan 0.000 0.541 272 E N 0.663 120.825 120.200 -0.064 0.000 2.118 272 E HA -0.205 4.150 4.350 0.008 0.000 0.195 272 E C 1.756 178.270 176.600 -0.143 0.000 0.992 272 E CA 1.370 57.719 56.400 -0.086 0.000 0.804 272 E CB -0.384 29.269 29.700 -0.079 0.000 0.741 272 E HN 0.867 nan 8.360 nan 0.000 0.458 273 M N 0.455 119.929 119.600 -0.211 0.000 2.080 273 M HA -0.209 4.276 4.480 0.008 0.000 0.260 273 M C 2.176 178.214 176.300 -0.436 0.000 1.068 273 M CA 2.172 57.245 55.300 -0.378 0.000 1.109 273 M CB -0.065 32.189 32.600 -0.576 0.000 1.342 273 M HN 0.076 nan 8.290 nan 0.000 0.405 274 A N 0.335 122.975 122.820 -0.301 0.000 1.873 274 A HA -0.154 4.171 4.320 0.008 0.000 0.215 274 A C 2.085 179.657 177.584 -0.020 0.000 1.186 274 A CA 1.854 53.844 52.037 -0.078 0.000 0.616 274 A CB -0.700 18.434 19.000 0.224 0.000 0.823 274 A HN 0.651 nan 8.150 nan 0.000 0.442 275 M N -0.665 118.924 119.600 -0.019 0.000 2.080 275 M HA -0.185 4.300 4.480 0.008 0.000 0.260 275 M C 2.336 178.604 176.300 -0.053 0.000 1.068 275 M CA 2.031 57.331 55.300 0.001 0.000 1.109 275 M CB -0.357 32.237 32.600 -0.009 0.000 1.342 275 M HN 0.435 nan 8.290 nan 0.000 0.405 276 K N 0.892 121.222 120.400 -0.118 0.000 2.057 276 K HA -0.223 4.102 4.320 0.008 0.000 0.207 276 K C 2.005 178.484 176.600 -0.202 0.000 1.049 276 K CA 1.561 57.763 56.287 -0.142 0.000 0.931 276 K CB -0.147 32.257 32.500 -0.161 0.000 0.714 276 K HN 0.207 nan 8.250 nan 0.000 0.440 277 K N -0.777 119.417 120.400 -0.342 0.000 2.147 277 K HA -0.122 4.203 4.320 0.008 0.000 0.205 277 K C 0.140 176.377 176.600 -0.605 0.000 1.049 277 K CA 1.115 57.057 56.287 -0.575 0.000 0.936 277 K CB 0.069 32.022 32.500 -0.912 0.000 0.722 277 K HN 0.094 nan 8.250 nan 0.000 0.446 288 S N 0.734 116.421 115.700 -0.022 0.000 2.525 288 S HA 0.526 5.001 4.470 0.008 0.000 0.278 288 S C 0.490 175.077 174.600 -0.021 0.000 1.234 288 S CA -0.113 58.074 58.200 -0.022 0.000 1.058 288 S CB 0.807 63.991 63.200 -0.027 0.000 0.983 288 S HN 0.606 nan 8.310 nan 0.000 0.495 289 E N 2.174 122.363 120.200 -0.018 0.000 2.734 289 E HA 0.291 4.646 4.350 0.008 0.000 0.211 289 E C 0.220 176.807 176.600 -0.021 0.000 0.991 289 E CA -0.372 56.016 56.400 -0.019 0.000 1.065 289 E CB 0.959 30.648 29.700 -0.019 0.000 1.047 289 E HN 0.690 nan 8.360 nan 0.000 0.470 290 G N 1.173 109.960 108.800 -0.022 0.000 2.694 290 G HA2 0.525 4.489 3.960 0.008 0.000 0.290 290 G HA3 0.525 4.489 3.960 0.008 0.000 0.290 290 G C -1.173 173.709 174.900 -0.031 0.000 1.386 290 G CA -0.727 44.355 45.100 -0.031 0.000 0.872 290 G HN 0.042 nan 8.290 nan 0.000 0.475 291 K N -1.397 118.978 120.400 -0.042 0.000 2.378 291 K HA 0.850 5.174 4.320 0.008 0.000 0.244 291 K C -1.021 175.560 176.600 -0.031 0.000 1.039 291 K CA -0.796 55.470 56.287 -0.035 0.000 0.863 291 K CB 1.986 34.470 32.500 -0.028 0.000 1.326 291 K HN 0.346 nan 8.250 nan 0.000 0.460 292 T N 0.955 115.501 114.554 -0.014 0.000 2.856 292 T HA 0.535 4.890 4.350 0.008 0.000 0.283 292 T C -0.823 173.892 174.700 0.025 0.000 1.008 292 T CA -0.697 61.416 62.100 0.022 0.000 0.997 292 T CB 1.403 70.269 68.868 -0.003 0.000 0.992 292 T HN 0.561 nan 8.240 nan 0.000 0.454 293 V N 0.304 120.260 119.914 0.070 0.000 3.130 293 V HA 0.718 4.843 4.120 0.008 0.000 0.310 293 V C -1.034 175.134 176.094 0.124 0.000 1.158 293 V CA -1.152 61.201 62.300 0.089 0.000 1.029 293 V CB 2.258 34.156 31.823 0.125 0.000 1.057 293 V HN 0.828 nan 8.190 nan 0.000 0.436 294 E N 1.174 121.424 120.200 0.084 0.000 2.113 294 E HA 0.581 4.935 4.350 0.008 0.000 0.273 294 E C -1.303 175.429 176.600 0.221 0.000 0.924 294 E CA -0.631 55.834 56.400 0.108 0.000 0.764 294 E CB 2.219 31.854 29.700 -0.109 0.000 1.104 294 E HN 0.622 nan 8.360 nan 0.000 0.406 295 V N 5.562 125.631 119.914 0.258 0.000 2.407 295 V HA 0.208 4.332 4.120 0.008 0.000 0.278 295 V C -2.164 174.073 176.094 0.238 0.000 1.037 295 V CA -2.170 60.252 62.300 0.203 0.000 0.900 295 V CB 1.069 32.947 31.823 0.091 0.000 0.983 295 V HN 0.566 nan 8.190 nan 0.000 0.459 296 P HA -0.019 nan 4.420 nan 0.000 0.262 296 P C -0.377 176.911 177.300 -0.020 0.000 1.182 296 P CA -0.078 62.997 63.100 -0.041 0.000 0.761 296 P CB 0.146 31.801 31.700 -0.075 0.000 0.795 297 F N 4.139 123.990 119.950 -0.166 0.000 2.608 297 F HA -0.023 4.508 4.527 0.006 0.000 0.380 297 F C 1.254 176.974 175.800 -0.133 0.000 1.083 297 F CA 0.658 58.583 58.000 -0.125 0.000 1.266 297 F CB 0.486 39.428 39.000 -0.096 0.000 1.076 297 F HN 0.295 nan 8.300 nan 0.000 0.574 298 K N 4.119 123.982 120.400 -0.896 0.000 2.360 298 K HA 0.358 4.683 4.320 0.008 0.000 0.196 298 K C 1.016 177.221 176.600 -0.658 0.000 1.049 298 K CA 0.329 56.208 56.287 -0.679 0.000 1.049 298 K CB 0.273 32.288 32.500 -0.807 0.000 0.881 298 K HN 0.988 nan 8.250 nan 0.000 0.542 299 G N 2.056 110.095 108.800 -1.268 0.000 2.512 299 G HA2 -0.225 3.740 3.960 0.008 0.000 0.240 299 G HA3 -0.225 3.740 3.960 0.008 0.000 0.240 299 G C -1.234 173.579 174.900 -0.144 0.000 1.246 299 G CA -0.438 44.320 45.100 -0.570 0.000 0.919 299 G HN 0.193 nan 8.290 nan 0.000 0.577 300 D N 0.290 120.701 120.400 0.018 0.000 2.351 300 D HA 0.342 4.987 4.640 0.008 0.000 0.251 300 D C 1.423 177.635 176.300 -0.147 0.000 1.137 300 D CA 0.231 54.201 54.000 -0.050 0.000 0.879 300 D CB 1.678 42.392 40.800 -0.143 0.000 1.181 300 D HN 0.521 nan 8.370 nan 0.000 0.448 301 V N 3.206 122.975 119.914 -0.242 0.000 2.759 301 V HA -0.228 3.897 4.120 0.008 0.000 0.256 301 V C 2.089 177.935 176.094 -0.414 0.000 1.080 301 V CA 2.130 64.074 62.300 -0.593 0.000 1.101 301 V CB -0.442 31.008 31.823 -0.621 0.000 0.698 301 V HN 0.644 nan 8.190 nan 0.000 0.477 302 E N -0.712 119.294 120.200 -0.324 0.000 2.130 302 E HA -0.345 4.010 4.350 0.008 0.000 0.196 302 E C 1.816 178.255 176.600 -0.268 0.000 0.998 302 E CA 2.382 58.631 56.400 -0.251 0.000 0.806 302 E CB -0.743 28.908 29.700 -0.082 0.000 0.738 302 E HN 0.851 nan 8.360 nan 0.000 0.459 303 H N 0.196 119.233 119.070 -0.056 0.000 2.423 303 H HA 0.009 4.570 4.556 0.007 0.000 0.297 303 H C 2.043 177.324 175.328 -0.079 0.000 1.075 303 H CA 1.445 57.469 56.048 -0.041 0.000 1.342 303 H CB 0.027 29.785 29.762 -0.007 0.000 1.395 303 H HN 0.138 nan 8.280 nan 0.000 0.530 304 T N 1.321 115.859 114.554 -0.026 0.000 2.777 304 T HA -0.101 4.254 4.350 0.008 0.000 0.266 304 T C 1.962 176.571 174.700 -0.152 0.000 1.040 304 T CA 0.909 62.979 62.100 -0.049 0.000 1.141 304 T CB -0.054 68.798 68.868 -0.026 0.000 0.868 304 T HN 0.163 nan 8.240 nan 0.000 0.444 305 I N 1.633 122.021 120.570 -0.303 0.000 2.163 305 I HA -0.127 4.048 4.170 0.008 0.000 0.243 305 I C 2.493 178.385 176.117 -0.375 0.000 1.085 305 I CA 1.435 62.476 61.300 -0.432 0.000 1.347 305 I CB -1.153 36.363 38.000 -0.806 0.000 1.044 305 I HN 0.247 nan 8.210 nan 0.000 0.408 306 R N 0.408 120.708 120.500 -0.333 0.000 2.117 306 R HA -0.244 4.101 4.340 0.008 0.000 0.243 306 R C 1.981 178.254 176.300 -0.044 0.000 1.143 306 R CA 2.017 58.048 56.100 -0.116 0.000 0.968 306 R CB -0.496 29.818 30.300 0.023 0.000 0.863 306 R HN 0.397 nan 8.270 nan 0.000 0.444 307 D N 0.401 120.780 120.400 -0.035 0.000 2.117 307 D HA -0.090 4.555 4.640 0.008 0.000 0.198 307 D C 1.791 178.085 176.300 -0.009 0.000 0.982 307 D CA 0.971 54.966 54.000 -0.007 0.000 0.828 307 D CB 0.072 40.875 40.800 0.004 0.000 0.967 307 D HN 0.136 nan 8.370 nan 0.000 0.464 308 I N 0.049 120.600 120.570 -0.032 0.000 2.202 308 I HA -0.217 3.958 4.170 0.008 0.000 0.242 308 I C 2.337 178.462 176.117 0.012 0.000 1.091 308 I CA 0.639 61.933 61.300 -0.010 0.000 1.368 308 I CB -0.210 37.776 38.000 -0.025 0.000 1.058 308 I HN 0.110 nan 8.210 nan 0.000 0.410 309 L N 0.389 121.605 121.223 -0.011 0.000 2.046 309 L HA -0.152 4.193 4.340 0.008 0.000 0.208 309 L C 2.701 179.589 176.870 0.029 0.000 1.077 309 L CA 1.707 56.557 54.840 0.017 0.000 0.747 309 L CB -1.366 40.697 42.059 0.006 0.000 0.896 309 L HN 0.351 nan 8.230 nan 0.000 0.432 310 G N -0.205 108.608 108.800 0.023 0.000 2.422 310 G HA2 -0.183 3.782 3.960 0.008 0.000 0.218 310 G HA3 -0.183 3.782 3.960 0.008 0.000 0.218 310 G C 1.576 176.500 174.900 0.040 0.000 1.146 310 G CA 0.757 45.875 45.100 0.030 0.000 0.769 310 G HN 0.485 nan 8.290 nan 0.000 0.547 311 G N 1.134 109.960 108.800 0.044 0.000 2.421 311 G HA2 -0.172 3.793 3.960 0.008 0.000 0.216 311 G HA3 -0.172 3.793 3.960 0.008 0.000 0.216 311 G C 1.775 176.724 174.900 0.081 0.000 1.171 311 G CA 0.929 46.067 45.100 0.063 0.000 0.775 311 G HN 0.444 nan 8.290 nan 0.000 0.543 312 I N 0.094 120.710 120.570 0.078 0.000 2.252 312 I HA -0.097 4.078 4.170 0.008 0.000 0.245 312 I C 2.969 179.125 176.117 0.065 0.000 1.102 312 I CA 0.731 62.087 61.300 0.094 0.000 1.385 312 I CB -0.205 37.866 38.000 0.118 0.000 1.064 312 I HN 0.039 nan 8.210 nan 0.000 0.414 313 R N 0.243 120.768 120.500 0.041 0.000 2.105 313 R HA -0.188 4.157 4.340 0.008 0.000 0.239 313 R C 2.554 178.867 176.300 0.022 0.000 1.135 313 R CA 1.816 57.928 56.100 0.019 0.000 0.967 313 R CB -0.512 29.794 30.300 0.010 0.000 0.861 313 R HN 0.373 nan 8.270 nan 0.000 0.442 314 S N -0.181 115.545 115.700 0.044 0.000 2.387 314 S HA -0.102 4.373 4.470 0.008 0.000 0.226 314 S C 1.780 176.479 174.600 0.165 0.000 1.026 314 S CA 1.604 59.829 58.200 0.041 0.000 0.972 314 S CB -0.109 63.125 63.200 0.055 0.000 0.814 314 S HN 0.278 nan 8.310 nan 0.000 0.477 315 T N 1.484 116.160 114.554 0.204 0.000 2.684 315 T HA -0.141 4.214 4.350 0.008 0.000 0.267 315 T C 2.000 176.798 174.700 0.164 0.000 1.036 315 T CA 1.599 63.837 62.100 0.230 0.000 1.148 315 T CB -1.074 67.884 68.868 0.149 0.000 0.863 315 T HN 0.546 nan 8.240 nan 0.000 0.436 316 C N 1.646 120.998 119.300 0.087 0.000 2.398 316 C HA -0.123 4.341 4.460 0.008 0.000 0.276 316 C C 3.099 178.108 174.990 0.032 0.000 1.222 316 C CA 1.308 60.351 59.018 0.042 0.000 1.746 316 C CB -1.545 26.199 27.740 0.007 0.000 2.039 316 C HN 0.619 nan 8.230 nan 0.000 0.470 317 T N -0.124 114.431 114.554 0.002 0.000 2.652 317 T HA -0.206 4.148 4.350 0.008 0.000 0.267 317 T C 1.492 176.172 174.700 -0.033 0.000 1.039 317 T CA 1.890 63.955 62.100 -0.058 0.000 1.153 317 T CB -0.520 68.260 68.868 -0.148 0.000 0.863 317 T HN 0.543 nan 8.240 nan 0.000 0.428 318 Y N 1.069 121.371 120.300 0.004 0.000 2.256 318 Y HA -0.087 4.468 4.550 0.008 0.000 0.288 318 Y C 2.528 178.428 175.900 0.001 0.000 1.155 318 Y CA 0.806 58.910 58.100 0.006 0.000 1.203 318 Y CB -0.480 37.988 38.460 0.013 0.000 0.980 318 Y HN 0.211 nan 8.280 nan 0.000 0.530 319 V N -3.758 116.247 119.914 0.152 0.000 3.650 319 V HA 0.506 4.630 4.120 0.008 0.000 0.271 319 V C 1.378 177.495 176.094 0.038 0.000 1.281 319 V CA 0.615 62.961 62.300 0.077 0.000 1.120 319 V CB -0.072 31.777 31.823 0.043 0.000 0.856 319 V HN 0.405 nan 8.190 nan 0.000 0.443 320 G N 0.183 109.001 108.800 0.030 0.000 2.142 320 G HA2 0.028 3.992 3.960 0.008 0.000 0.225 320 G HA3 0.028 3.992 3.960 0.008 0.000 0.225 320 G C 0.154 175.052 174.900 -0.003 0.000 1.015 320 G CA 0.122 45.226 45.100 0.008 0.000 0.716 320 G HN 1.739 nan 8.290 nan 0.000 0.508 321 A N -0.158 122.660 122.820 -0.003 0.000 2.252 321 A HA 0.885 5.209 4.320 0.008 0.000 0.309 321 A C 1.286 178.857 177.584 -0.022 0.000 1.285 321 A CA 0.790 52.818 52.037 -0.014 0.000 0.900 321 A CB 1.019 20.010 19.000 -0.014 0.000 1.157 321 A HN 1.722 nan 8.150 nan 0.000 0.536 322 A N 2.986 125.790 122.820 -0.027 0.000 2.066 322 A HA 0.159 4.484 4.320 0.008 0.000 0.218 322 A C 0.942 178.501 177.584 -0.040 0.000 1.157 322 A CA 1.149 53.167 52.037 -0.032 0.000 0.670 322 A CB -0.016 18.966 19.000 -0.030 0.000 0.804 322 A HN 0.702 nan 8.150 nan 0.000 0.453 323 K N -1.732 118.639 120.400 -0.048 0.000 2.502 323 K HA 0.411 4.736 4.320 0.008 0.000 0.257 323 K C 0.069 176.620 176.600 -0.083 0.000 0.938 323 K CA -0.734 55.513 56.287 -0.067 0.000 0.819 323 K CB 1.839 34.297 32.500 -0.070 0.000 1.333 323 K HN -0.007 nan 8.250 nan 0.000 0.434 324 L N 3.131 124.282 121.223 -0.120 0.000 2.079 324 L HA -0.140 4.205 4.340 0.008 0.000 0.210 324 L C 2.129 178.913 176.870 -0.143 0.000 1.081 324 L CA 1.988 56.725 54.840 -0.173 0.000 0.752 324 L CB -0.341 41.545 42.059 -0.289 0.000 0.896 324 L HN 0.725 nan 8.230 nan 0.000 0.433 325 K N -0.310 120.014 120.400 -0.127 0.000 2.228 325 K HA -0.233 4.092 4.320 0.008 0.000 0.205 325 K C 1.530 178.101 176.600 -0.047 0.000 1.045 325 K CA 2.029 58.265 56.287 -0.084 0.000 0.931 325 K CB -0.124 32.318 32.500 -0.096 0.000 0.727 325 K HN 0.592 nan 8.250 nan 0.000 0.458 326 E N 0.160 120.331 120.200 -0.049 0.000 2.474 326 E HA -0.067 4.287 4.350 0.008 0.000 0.194 326 E C 1.565 178.153 176.600 -0.020 0.000 1.041 326 E CA -0.128 56.254 56.400 -0.030 0.000 0.874 326 E CB 0.147 29.829 29.700 -0.030 0.000 0.914 326 E HN 0.177 nan 8.360 nan 0.000 0.498 327 L N 1.496 122.707 121.223 -0.019 0.000 1.994 327 L HA -0.204 4.141 4.340 0.008 0.000 0.208 327 L C 2.315 179.188 176.870 0.005 0.000 1.071 327 L CA 2.274 57.113 54.840 -0.001 0.000 0.745 327 L CB -0.716 41.351 42.059 0.013 0.000 0.892 327 L HN 0.074 nan 8.230 nan 0.000 0.431 328 S N -0.895 114.827 115.700 0.036 0.000 2.383 328 S HA -0.270 4.204 4.470 0.008 0.000 0.229 328 S C 2.203 176.798 174.600 -0.008 0.000 1.030 328 S CA 1.277 59.497 58.200 0.034 0.000 1.002 328 S CB -0.762 62.498 63.200 0.098 0.000 0.829 328 S HN 0.513 nan 8.310 nan 0.000 0.467 329 R N 1.311 121.810 120.500 -0.002 0.000 2.092 329 R HA 0.104 4.448 4.340 0.008 0.000 0.231 329 R C 2.165 178.448 176.300 -0.027 0.000 1.119 329 R CA 1.045 57.138 56.100 -0.010 0.000 0.970 329 R CB -0.061 30.235 30.300 -0.006 0.000 0.864 329 R HN 0.423 nan 8.270 nan 0.000 0.440 330 R N -0.547 119.934 120.500 -0.032 0.000 2.310 330 R HA 0.079 4.424 4.340 0.008 0.000 0.202 330 R C -0.058 176.200 176.300 -0.070 0.000 0.933 330 R CA 0.204 56.282 56.100 -0.037 0.000 1.054 330 R CB 0.520 30.808 30.300 -0.020 0.000 0.985 330 R HN -0.010 nan 8.270 nan 0.000 0.489 331 T N 1.413 115.894 114.554 -0.121 0.000 2.761 331 T HA 0.155 4.510 4.350 0.008 0.000 0.296 331 T C -0.037 174.483 174.700 -0.300 0.000 0.934 331 T CA 0.368 62.317 62.100 -0.253 0.000 1.091 331 T CB 1.537 70.166 68.868 -0.399 0.000 0.896 331 T HN -0.069 nan 8.240 nan 0.000 0.515 332 T N 4.536 118.931 114.554 -0.265 0.000 2.815 332 T HA 0.450 4.805 4.350 0.008 0.000 0.289 332 T C -0.504 174.101 174.700 -0.158 0.000 1.000 332 T CA -0.516 61.473 62.100 -0.185 0.000 0.958 332 T CB 0.206 69.037 68.868 -0.062 0.000 0.944 332 T HN 0.280 nan 8.240 nan 0.000 0.442 333 F N 3.557 123.532 119.950 0.042 0.000 2.427 333 F HA 0.414 4.947 4.527 0.009 0.000 0.352 333 F C 0.561 176.378 175.800 0.029 0.000 1.100 333 F CA -1.440 56.584 58.000 0.040 0.000 1.191 333 F CB 0.482 39.513 39.000 0.051 0.000 1.128 333 F HN 0.291 nan 8.300 nan 0.000 0.533 334 I N 3.666 124.382 120.570 0.244 0.000 2.339 334 I HA 0.275 4.450 4.170 0.008 0.000 0.290 334 I C 0.193 176.373 176.117 0.105 0.000 0.994 334 I CA -0.932 60.449 61.300 0.134 0.000 1.191 334 I CB 1.123 39.174 38.000 0.086 0.000 1.343 334 I HN 0.429 nan 8.210 nan 0.000 0.458 335 R N 5.998 126.541 120.500 0.071 0.000 2.401 335 R HA 0.411 4.756 4.340 0.008 0.000 0.299 335 R C -0.604 175.709 176.300 0.023 0.000 1.064 335 R CA -0.027 56.093 56.100 0.033 0.000 1.000 335 R CB 0.338 30.652 30.300 0.023 0.000 0.973 335 R HN 0.559 nan 8.270 nan 0.000 0.438 336 V N 0.000 119.921 119.914 0.011 0.000 2.409 336 V HA 0.000 4.125 4.120 0.008 0.000 0.244 336 V CA 0.000 62.305 62.300 0.008 0.000 1.235 336 V CB 0.000 31.830 31.823 0.012 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556