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 1pzx_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMPIEIITD SGADLPQSYI REHRIAFLPL VVHWNGQDYK DGITIEPKQV DATA SEQUENCE YDAMRQGHTV KTAQPSPLAM KELFLPYAKE NRPCLYIAFS SKLSGTYQTA DATA SEQUENCE MAVRSELLDE YPEFRLTIID SKCASLGQGL AVMKAVELAK QNTPYNLLCE DATA SEQUENCE TIESYCRHME HIFTVDNLDY LARGGRISKT AAAFGGLLNI KPLLHVEDGA DATA SEQUENCE LIPLEKWRGR KKVLKRMVEL MGERGDDLQK QTIGISHADD EETALELKQM DATA SEQUENCE IEETHGCTRF FLSDIGSAIG AHAGPGTIAL FFLNKYIEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.521 175.510 0.019 0.000 1.280 -1 N CA 0.000 53.059 53.050 0.015 0.000 0.885 -1 N CB 0.000 38.495 38.487 0.013 0.000 1.341 0 A N 0.836 123.667 122.820 0.017 0.000 2.475 0 A HA 0.471 4.794 4.320 0.005 0.000 0.239 0 A C 0.201 177.799 177.584 0.023 0.000 1.087 0 A CA 0.628 52.677 52.037 0.020 0.000 0.779 0 A CB -0.115 18.895 19.000 0.017 0.000 1.036 0 A HN 0.600 nan 8.150 nan 0.000 0.506 1 M N 1.992 121.607 119.600 0.026 0.000 2.663 1 M HA 0.237 4.720 4.480 0.005 0.000 0.252 1 M C -2.348 173.969 176.300 0.028 0.000 1.173 1 M CA -1.038 54.278 55.300 0.026 0.000 0.838 1 M CB 1.171 33.789 32.600 0.031 0.000 2.811 1 M HN 0.445 nan 8.290 nan 0.000 0.382 2 P HA -0.094 nan 4.420 nan 0.000 0.216 2 P C -0.113 177.200 177.300 0.021 0.000 1.154 2 P CA 1.421 64.535 63.100 0.023 0.000 0.865 2 P CB 0.062 31.773 31.700 0.019 0.000 0.789 3 I N -0.391 120.200 120.570 0.035 0.000 2.395 3 I HA 0.129 4.302 4.170 0.005 0.000 0.289 3 I C 0.724 176.854 176.117 0.022 0.000 1.023 3 I CA -0.837 60.493 61.300 0.050 0.000 1.350 3 I CB 0.766 38.845 38.000 0.131 0.000 1.409 3 I HN -0.164 nan 8.210 nan 0.000 0.507 4 E N 7.292 127.480 120.200 -0.021 0.000 2.229 4 E HA 0.298 4.651 4.350 0.005 0.000 0.283 4 E C -0.991 175.572 176.600 -0.062 0.000 1.030 4 E CA -0.404 55.941 56.400 -0.092 0.000 0.836 4 E CB 0.620 30.129 29.700 -0.318 0.000 1.068 4 E HN 0.244 nan 8.360 nan 0.000 0.401 5 I N 6.370 126.930 120.570 -0.017 0.000 2.331 5 I HA 0.331 4.504 4.170 0.005 0.000 0.292 5 I C 0.156 176.311 176.117 0.063 0.000 0.998 5 I CA -0.569 60.752 61.300 0.034 0.000 1.267 5 I CB 0.367 38.395 38.000 0.046 0.000 1.386 5 I HN 0.598 nan 8.210 nan 0.000 0.476 6 I N 4.808 125.452 120.570 0.124 0.000 2.608 6 I HA 0.547 4.719 4.170 0.005 0.000 0.295 6 I C 0.144 176.461 176.117 0.334 0.000 1.049 6 I CA -0.323 61.084 61.300 0.177 0.000 1.063 6 I CB 2.518 40.603 38.000 0.142 0.000 1.248 6 I HN 0.509 nan 8.210 nan 0.000 0.424 7 T N 2.562 117.281 114.554 0.275 0.000 2.731 7 T HA 0.415 4.767 4.350 0.005 0.000 0.300 7 T C -2.015 172.739 174.700 0.090 0.000 1.283 7 T CA -0.542 61.761 62.100 0.338 0.000 1.005 7 T CB 1.798 70.812 68.868 0.244 0.000 1.420 7 T HN 0.784 nan 8.240 nan 0.000 0.503 8 D N -0.679 119.751 120.400 0.050 0.000 2.467 8 D HA 0.441 5.084 4.640 0.005 0.000 0.245 8 D C 1.154 177.195 176.300 -0.431 0.000 1.038 8 D CA -0.257 53.550 54.000 -0.321 0.000 1.038 8 D CB 0.777 41.544 40.800 -0.055 0.000 1.278 8 D HN 0.386 nan 8.370 nan 0.000 0.564 9 S N -1.402 113.951 115.700 -0.579 0.000 2.584 9 S HA -0.013 4.460 4.470 0.005 0.000 0.240 9 S C 1.837 176.359 174.600 -0.130 0.000 0.975 9 S CA 0.358 58.472 58.200 -0.143 0.000 0.949 9 S CB -0.954 62.234 63.200 -0.021 0.000 0.761 9 S HN 0.672 nan 8.310 nan 0.000 0.536 10 G N 0.845 109.479 108.800 -0.277 0.000 2.572 10 G HA2 0.261 4.224 3.960 0.005 0.000 0.216 10 G HA3 0.261 4.224 3.960 0.005 0.000 0.216 10 G C 1.381 176.231 174.900 -0.084 0.000 1.133 10 G CA 0.288 45.125 45.100 -0.438 0.000 0.791 10 G HN 0.708 nan 8.290 nan 0.000 0.538 11 A N 0.493 123.320 122.820 0.011 0.000 2.119 11 A HA 0.185 4.508 4.320 0.005 0.000 0.217 11 A C 1.189 178.790 177.584 0.029 0.000 1.153 11 A CA 1.045 53.108 52.037 0.043 0.000 0.692 11 A CB -0.127 18.923 19.000 0.084 0.000 0.799 11 A HN 0.239 nan 8.150 nan 0.000 0.458 12 D N -1.297 119.139 120.400 0.061 0.000 2.708 12 D HA -0.139 4.504 4.640 0.005 0.000 0.236 12 D C -0.416 175.948 176.300 0.107 0.000 1.146 12 D CA 0.872 54.915 54.000 0.073 0.000 0.662 12 D CB -1.483 39.344 40.800 0.045 0.000 1.059 12 D HN 0.490 nan 8.370 nan 0.000 0.428 13 L N 0.462 121.761 121.223 0.127 0.000 2.343 13 L HA 0.455 4.798 4.340 0.005 0.000 0.275 13 L C -1.537 175.415 176.870 0.136 0.000 1.056 13 L CA -1.706 53.209 54.840 0.125 0.000 0.804 13 L CB 1.132 43.228 42.059 0.062 0.000 1.203 13 L HN -0.172 nan 8.230 nan 0.000 0.440 14 P HA 0.052 nan 4.420 nan 0.000 0.275 14 P C -0.248 177.098 177.300 0.077 0.000 1.227 14 P CA -0.436 62.726 63.100 0.103 0.000 0.781 14 P CB 1.033 32.806 31.700 0.122 0.000 0.906 15 Q N 1.559 121.337 119.800 -0.036 0.000 2.248 15 Q HA -0.138 4.205 4.340 0.005 0.000 0.208 15 Q C 2.036 178.023 176.000 -0.023 0.000 0.984 15 Q CA 2.152 57.888 55.803 -0.111 0.000 0.875 15 Q CB -0.748 27.897 28.738 -0.155 0.000 0.910 15 Q HN 0.680 nan 8.270 nan 0.000 0.433 16 S N -0.514 115.206 115.700 0.032 0.000 2.370 16 S HA -0.216 4.257 4.470 0.005 0.000 0.226 16 S C 1.948 176.591 174.600 0.073 0.000 1.033 16 S CA 1.217 59.441 58.200 0.040 0.000 1.011 16 S CB -0.796 62.440 63.200 0.059 0.000 0.852 16 S HN 0.466 nan 8.310 nan 0.000 0.457 17 Y N 2.302 122.632 120.300 0.051 0.000 2.163 17 Y HA -0.030 4.523 4.550 0.005 0.000 0.288 17 Y C 2.220 178.197 175.900 0.128 0.000 1.136 17 Y CA 1.339 59.515 58.100 0.127 0.000 1.147 17 Y CB -0.311 38.271 38.460 0.203 0.000 0.987 17 Y HN 0.122 nan 8.280 nan 0.000 0.509 18 I N 0.676 121.395 120.570 0.249 0.000 2.151 18 I HA -0.345 3.828 4.170 0.005 0.000 0.243 18 I C 2.403 178.532 176.117 0.021 0.000 1.080 18 I CA 1.773 63.156 61.300 0.138 0.000 1.339 18 I CB -1.307 36.668 38.000 -0.042 0.000 1.039 18 I HN 0.309 nan 8.210 nan 0.000 0.409 19 R N 0.168 120.646 120.500 -0.037 0.000 2.073 19 R HA -0.154 4.189 4.340 0.005 0.000 0.229 19 R C 2.236 178.471 176.300 -0.109 0.000 1.120 19 R CA 1.113 57.178 56.100 -0.059 0.000 0.967 19 R CB -0.278 29.985 30.300 -0.061 0.000 0.862 19 R HN 0.436 nan 8.270 nan 0.000 0.436 20 E N 0.199 120.279 120.200 -0.200 0.000 2.085 20 E HA -0.202 4.151 4.350 0.005 0.000 0.194 20 E C 0.941 177.269 176.600 -0.454 0.000 0.994 20 E CA 1.120 57.307 56.400 -0.355 0.000 0.801 20 E CB 0.132 29.522 29.700 -0.516 0.000 0.743 20 E HN 0.500 nan 8.360 nan 0.000 0.453 21 H N -0.051 118.890 119.070 -0.216 0.000 2.529 21 H HA 0.219 4.778 4.556 0.005 0.000 0.277 21 H C 0.071 175.352 175.328 -0.078 0.000 1.004 21 H CA 0.198 56.135 56.048 -0.185 0.000 1.167 21 H CB 0.213 29.786 29.762 -0.316 0.000 1.445 21 H HN 0.135 nan 8.280 nan 0.000 0.554 22 R N 0.610 121.122 120.500 0.019 0.000 3.322 22 R HA -0.149 4.194 4.340 0.005 0.000 0.253 22 R C -0.549 175.811 176.300 0.101 0.000 0.987 22 R CA 0.272 56.406 56.100 0.057 0.000 0.666 22 R CB -2.248 28.086 30.300 0.057 0.000 1.072 22 R HN 0.306 nan 8.270 nan 0.000 0.447 23 I N 1.310 121.952 120.570 0.119 0.000 2.337 23 I HA 0.174 4.347 4.170 0.005 0.000 0.291 23 I C 1.274 177.508 176.117 0.195 0.000 1.046 23 I CA -0.176 61.216 61.300 0.155 0.000 1.324 23 I CB 1.192 39.316 38.000 0.205 0.000 1.409 23 I HN 0.257 nan 8.210 nan 0.000 0.494 24 A N 7.269 130.192 122.820 0.172 0.000 2.548 24 A HA 0.119 4.442 4.320 0.005 0.000 0.247 24 A C -0.686 177.037 177.584 0.232 0.000 1.067 24 A CA 0.418 52.578 52.037 0.205 0.000 0.757 24 A CB -0.185 18.922 19.000 0.178 0.000 0.996 24 A HN 0.568 nan 8.150 nan 0.000 0.504 25 F N 2.819 122.794 119.950 0.042 0.000 2.467 25 F HA 0.535 5.066 4.527 0.007 0.000 0.336 25 F C -0.557 175.227 175.800 -0.028 0.000 1.123 25 F CA -1.150 56.864 58.000 0.024 0.000 0.964 25 F CB 1.798 40.821 39.000 0.038 0.000 1.136 25 F HN 0.419 nan 8.300 nan 0.000 0.447 26 L N 9.255 130.145 121.223 -0.555 0.000 2.313 26 L HA 0.579 4.922 4.340 0.005 0.000 0.273 26 L C -2.609 173.914 176.870 -0.579 0.000 1.028 26 L CA -2.382 52.193 54.840 -0.442 0.000 0.871 26 L CB 0.497 42.327 42.059 -0.383 0.000 1.242 26 L HN 0.326 nan 8.230 nan 0.000 0.434 27 P HA 0.143 nan 4.420 nan 0.000 0.271 27 P C -0.663 176.559 177.300 -0.131 0.000 1.220 27 P CA 0.021 63.013 63.100 -0.180 0.000 0.768 27 P CB 0.586 32.344 31.700 0.096 0.000 0.848 28 L N 2.869 124.018 121.223 -0.122 0.000 2.395 28 L HA 0.267 4.610 4.340 0.005 0.000 0.269 28 L C 0.217 177.077 176.870 -0.017 0.000 1.133 28 L CA -0.940 53.849 54.840 -0.085 0.000 0.812 28 L CB 0.774 42.747 42.059 -0.142 0.000 1.125 28 L HN 0.105 nan 8.230 nan 0.000 0.452 29 V N 3.484 123.405 119.914 0.011 0.000 2.530 29 V HA 0.216 4.339 4.120 0.005 0.000 0.282 29 V C 0.213 176.359 176.094 0.088 0.000 1.048 29 V CA -0.418 61.911 62.300 0.049 0.000 0.997 29 V CB 1.434 33.288 31.823 0.051 0.000 0.987 29 V HN 0.401 nan 8.190 nan 0.000 0.477 30 V N 4.162 124.148 119.914 0.121 0.000 2.555 30 V HA 0.401 4.524 4.120 0.005 0.000 0.302 30 V C -0.320 175.924 176.094 0.251 0.000 1.038 30 V CA -0.694 61.705 62.300 0.165 0.000 0.887 30 V CB 1.784 33.678 31.823 0.117 0.000 0.991 30 V HN 0.869 nan 8.190 nan 0.000 0.434 31 H N 3.564 122.751 119.070 0.193 0.000 2.638 31 H HA 0.322 4.881 4.556 0.005 0.000 0.303 31 H C -1.785 173.751 175.328 0.346 0.000 1.034 31 H CA -0.424 55.755 56.048 0.218 0.000 1.225 31 H CB 1.052 30.888 29.762 0.123 0.000 1.394 31 H HN 0.755 nan 8.280 nan 0.000 0.477 32 W N 5.838 127.264 121.300 0.211 0.000 2.839 32 W HA 0.236 4.899 4.660 0.004 0.000 0.334 32 W C -0.549 176.101 176.519 0.218 0.000 1.064 32 W CA -0.984 56.488 57.345 0.212 0.000 1.236 32 W CB 0.566 30.079 29.460 0.090 0.000 1.405 32 W HN 0.725 nan 8.180 nan 0.000 0.478 33 N N 3.701 122.260 118.700 -0.234 0.000 2.738 33 N HA -0.130 4.612 4.740 0.005 0.000 0.249 33 N C 0.773 176.218 175.510 -0.108 0.000 1.047 33 N CA 1.950 54.795 53.050 -0.340 0.000 0.707 33 N CB -1.184 36.903 38.487 -0.668 0.000 0.937 33 N HN 1.290 nan 8.380 nan 0.000 0.545 34 G N -1.129 107.715 108.800 0.073 0.000 2.269 34 G HA2 -0.369 3.594 3.960 0.005 0.000 0.277 34 G HA3 -0.369 3.594 3.960 0.005 0.000 0.277 34 G C -0.025 174.816 174.900 -0.099 0.000 1.008 34 G CA 1.143 46.345 45.100 0.171 0.000 0.774 34 G HN 0.797 nan 8.290 nan 0.000 0.511 35 Q N -0.930 118.619 119.800 -0.418 0.000 2.484 35 Q HA 0.557 4.900 4.340 0.005 0.000 0.285 35 Q C -1.672 173.790 176.000 -0.896 0.000 1.097 35 Q CA -0.982 54.470 55.803 -0.585 0.000 0.802 35 Q CB 1.471 29.931 28.738 -0.462 0.000 1.444 35 Q HN 0.099 nan 8.270 nan 0.000 0.429 36 D N 1.214 121.146 120.400 -0.780 0.000 2.217 36 D HA 0.394 5.037 4.640 0.005 0.000 0.243 36 D C -1.481 174.417 176.300 -0.670 0.000 1.054 36 D CA 0.208 53.884 54.000 -0.540 0.000 0.838 36 D CB 0.799 41.443 40.800 -0.261 0.000 1.162 36 D HN 0.293 nan 8.370 nan 0.000 0.472 37 Y N 0.275 120.571 120.300 -0.007 0.000 2.536 37 Y HA 0.374 4.927 4.550 0.005 0.000 0.347 37 Y C 0.430 176.340 175.900 0.017 0.000 1.000 37 Y CA -1.037 57.076 58.100 0.021 0.000 1.051 37 Y CB 1.707 40.202 38.460 0.059 0.000 1.259 37 Y HN -0.096 nan 8.280 nan 0.000 0.468 38 K N 1.587 122.089 120.400 0.171 0.000 2.262 38 K HA 0.123 4.446 4.320 0.005 0.000 0.282 38 K C -1.013 175.660 176.600 0.122 0.000 1.066 38 K CA -0.725 55.630 56.287 0.115 0.000 0.901 38 K CB 0.715 33.276 32.500 0.101 0.000 1.089 38 K HN 0.557 nan 8.250 nan 0.000 0.476 39 D N 1.941 122.398 120.400 0.095 0.000 2.502 39 D HA -0.034 4.609 4.640 0.005 0.000 0.249 39 D C 1.208 177.605 176.300 0.162 0.000 1.188 39 D CA 1.939 55.986 54.000 0.078 0.000 0.890 39 D CB 0.331 41.148 40.800 0.029 0.000 1.140 39 D HN 0.778 nan 8.370 nan 0.000 0.505 40 G N 3.476 112.325 108.800 0.082 0.000 2.284 40 G HA2 -0.273 3.690 3.960 0.005 0.000 0.247 40 G HA3 -0.273 3.690 3.960 0.005 0.000 0.247 40 G C 0.998 175.905 174.900 0.011 0.000 1.012 40 G CA 0.413 45.545 45.100 0.054 0.000 0.618 40 G HN 0.505 nan 8.290 nan 0.000 0.521 41 I N 0.036 120.648 120.570 0.070 0.000 3.136 41 I HA 0.169 4.342 4.170 0.005 0.000 0.262 41 I C 2.468 178.616 176.117 0.052 0.000 1.132 41 I CA 2.139 63.468 61.300 0.047 0.000 1.450 41 I CB -1.164 36.893 38.000 0.094 0.000 1.315 41 I HN 0.170 nan 8.210 nan 0.000 0.460 42 T N 0.823 115.431 114.554 0.090 0.000 3.021 42 T HA 0.235 4.588 4.350 0.005 0.000 0.245 42 T C 0.756 175.510 174.700 0.091 0.000 1.028 42 T CA 0.315 62.494 62.100 0.132 0.000 1.139 42 T CB 0.395 69.401 68.868 0.231 0.000 0.884 42 T HN -0.029 nan 8.240 nan 0.000 0.457 43 I N 1.125 121.723 120.570 0.047 0.000 2.676 43 I HA 0.446 4.618 4.170 0.005 0.000 0.309 43 I C -0.522 175.503 176.117 -0.152 0.000 0.990 43 I CA -0.932 60.288 61.300 -0.133 0.000 1.168 43 I CB 1.418 39.327 38.000 -0.150 0.000 1.343 43 I HN -0.106 nan 8.210 nan 0.000 0.482 44 E N 6.484 126.534 120.200 -0.251 0.000 2.248 44 E HA 0.381 4.734 4.350 0.005 0.000 0.267 44 E C -2.409 174.011 176.600 -0.299 0.000 0.877 44 E CA -2.025 54.251 56.400 -0.207 0.000 0.759 44 E CB 2.304 31.914 29.700 -0.151 0.000 1.182 44 E HN 0.339 nan 8.360 nan 0.000 0.418 45 P HA -0.268 nan 4.420 nan 0.000 0.217 45 P C 1.175 178.234 177.300 -0.402 0.000 1.158 45 P CA 1.796 64.672 63.100 -0.374 0.000 0.887 45 P CB 0.198 31.827 31.700 -0.118 0.000 0.792 46 K N 0.231 120.553 120.400 -0.131 0.000 2.147 46 K HA -0.209 4.114 4.320 0.005 0.000 0.205 46 K C 1.882 178.384 176.600 -0.162 0.000 1.049 46 K CA 1.709 57.981 56.287 -0.025 0.000 0.936 46 K CB -0.484 32.020 32.500 0.008 0.000 0.722 46 K HN 0.246 nan 8.250 nan 0.000 0.446 47 Q N 0.246 119.846 119.800 -0.333 0.000 2.050 47 Q HA -0.100 4.242 4.340 0.005 0.000 0.202 47 Q C 2.244 177.826 176.000 -0.696 0.000 0.980 47 Q CA 1.668 57.154 55.803 -0.529 0.000 0.840 47 Q CB -0.050 28.195 28.738 -0.823 0.000 0.898 47 Q HN 0.102 nan 8.270 nan 0.000 0.424 48 V N 0.033 119.487 119.914 -0.767 0.000 2.358 48 V HA -0.252 3.871 4.120 0.005 0.000 0.246 48 V C 1.825 177.680 176.094 -0.398 0.000 1.047 48 V CA 1.667 63.548 62.300 -0.698 0.000 1.035 48 V CB -0.642 30.760 31.823 -0.701 0.000 0.658 48 V HN 0.333 nan 8.190 nan 0.000 0.452 49 Y N 0.604 120.788 120.300 -0.193 0.000 2.242 49 Y HA -0.147 4.406 4.550 0.005 0.000 0.291 49 Y C 2.486 178.347 175.900 -0.065 0.000 1.137 49 Y CA 0.958 58.986 58.100 -0.120 0.000 1.181 49 Y CB -0.734 37.676 38.460 -0.083 0.000 0.989 49 Y HN 0.335 nan 8.280 nan 0.000 0.527 50 D N -0.520 119.926 120.400 0.077 0.000 2.149 50 D HA -0.086 4.557 4.640 0.005 0.000 0.201 50 D C 2.287 178.670 176.300 0.137 0.000 0.972 50 D CA 1.250 55.306 54.000 0.093 0.000 0.835 50 D CB -0.392 40.449 40.800 0.069 0.000 0.966 50 D HN 0.301 nan 8.370 nan 0.000 0.476 51 A N 0.915 123.803 122.820 0.113 0.000 1.902 51 A HA -0.151 4.172 4.320 0.005 0.000 0.217 51 A C 2.269 180.024 177.584 0.286 0.000 1.181 51 A CA 1.279 53.493 52.037 0.296 0.000 0.623 51 A CB -0.541 18.628 19.000 0.282 0.000 0.818 51 A HN 0.132 nan 8.150 nan 0.000 0.443 52 M N -1.180 118.501 119.600 0.136 0.000 2.175 52 M HA -0.113 4.370 4.480 0.005 0.000 0.264 52 M C 2.254 178.637 176.300 0.138 0.000 1.063 52 M CA 1.292 56.657 55.300 0.107 0.000 1.119 52 M CB -0.278 32.289 32.600 -0.056 0.000 1.377 52 M HN 0.322 nan 8.290 nan 0.000 0.415 53 R N 0.126 120.703 120.500 0.129 0.000 2.189 53 R HA -0.127 4.216 4.340 0.005 0.000 0.223 53 R C 1.818 178.184 176.300 0.109 0.000 1.092 53 R CA 1.016 57.191 56.100 0.124 0.000 0.989 53 R CB -0.198 30.165 30.300 0.106 0.000 0.876 53 R HN 0.544 nan 8.270 nan 0.000 0.457 54 Q N -1.031 118.841 119.800 0.119 0.000 2.424 54 Q HA 0.103 4.446 4.340 0.005 0.000 0.204 54 Q C 0.857 176.798 176.000 -0.099 0.000 0.933 54 Q CA 0.599 56.432 55.803 0.051 0.000 0.929 54 Q CB 0.995 29.829 28.738 0.160 0.000 1.037 54 Q HN 0.533 nan 8.270 nan 0.000 0.511 55 G N 0.165 108.946 108.800 -0.032 0.000 2.179 55 G HA2 -0.179 3.784 3.960 0.005 0.000 0.220 55 G HA3 -0.179 3.784 3.960 0.005 0.000 0.220 55 G C -0.145 174.711 174.900 -0.073 0.000 0.990 55 G CA -0.509 44.561 45.100 -0.050 0.000 0.646 55 G HN 0.324 nan 8.290 nan 0.000 0.517 56 H N 0.628 119.785 119.070 0.144 0.000 2.615 56 H HA 0.474 5.033 4.556 0.005 0.000 0.363 56 H C -0.067 175.358 175.328 0.160 0.000 1.148 56 H CA 0.778 56.919 56.048 0.155 0.000 1.401 56 H CB 1.080 30.965 29.762 0.205 0.000 1.461 56 H HN 0.068 nan 8.280 nan 0.000 0.588 57 T N 3.285 118.008 114.554 0.282 0.000 2.743 57 T HA 0.273 4.626 4.350 0.005 0.000 0.292 57 T C 0.118 174.944 174.700 0.211 0.000 0.972 57 T CA -0.618 61.603 62.100 0.203 0.000 0.967 57 T CB 0.358 69.313 68.868 0.144 0.000 0.926 57 T HN 0.197 nan 8.240 nan 0.000 0.459 58 V N 5.204 125.216 119.914 0.164 0.000 2.481 58 V HA 0.487 4.610 4.120 0.005 0.000 0.286 58 V C 0.291 176.443 176.094 0.096 0.000 1.042 58 V CA -0.720 61.677 62.300 0.162 0.000 0.928 58 V CB 1.423 33.278 31.823 0.053 0.000 0.986 58 V HN 0.722 nan 8.190 nan 0.000 0.462 59 K N 1.924 122.410 120.400 0.144 0.000 2.350 59 K HA 0.789 5.112 4.320 0.005 0.000 0.241 59 K C -0.371 176.321 176.600 0.154 0.000 0.994 59 K CA -0.699 55.642 56.287 0.091 0.000 0.839 59 K CB 2.373 34.905 32.500 0.054 0.000 1.244 59 K HN 0.861 nan 8.250 nan 0.000 0.443 60 T N -2.325 112.326 114.554 0.162 0.000 2.916 60 T HA 0.841 5.194 4.350 0.005 0.000 0.292 60 T C -1.043 173.755 174.700 0.164 0.000 1.064 60 T CA -0.939 61.278 62.100 0.195 0.000 1.011 60 T CB 1.931 70.968 68.868 0.282 0.000 1.152 60 T HN 0.636 nan 8.240 nan 0.000 0.510 61 A N 1.675 124.571 122.820 0.127 0.000 2.549 61 A HA 0.702 5.025 4.320 0.005 0.000 0.297 61 A C -0.448 177.178 177.584 0.070 0.000 1.061 61 A CA -1.149 50.947 52.037 0.099 0.000 0.690 61 A CB 1.501 20.558 19.000 0.095 0.000 1.287 61 A HN 1.126 nan 8.150 nan 0.000 0.402 62 Q N 1.220 121.059 119.800 0.066 0.000 2.368 62 Q HA 0.555 4.898 4.340 0.005 0.000 0.237 62 Q C -2.412 173.607 176.000 0.031 0.000 0.987 62 Q CA -1.482 54.352 55.803 0.052 0.000 0.896 62 Q CB -0.182 28.599 28.738 0.072 0.000 1.241 62 Q HN 0.378 nan 8.270 nan 0.000 0.485 63 P HA -0.030 nan 4.420 nan 0.000 0.270 63 P C -0.812 176.485 177.300 -0.005 0.000 1.223 63 P CA -0.123 62.968 63.100 -0.014 0.000 0.785 63 P CB 0.709 32.378 31.700 -0.051 0.000 0.923 64 S N 1.894 117.584 115.700 -0.016 0.000 2.592 64 S HA 0.222 4.695 4.470 0.005 0.000 0.271 64 S C -1.796 172.794 174.600 -0.017 0.000 1.326 64 S CA -0.871 57.324 58.200 -0.009 0.000 1.024 64 S CB 0.304 63.497 63.200 -0.012 0.000 0.921 64 S HN 0.246 nan 8.310 nan 0.000 0.527 65 P HA -0.104 nan 4.420 nan 0.000 0.219 65 P C 1.523 178.819 177.300 -0.007 0.000 1.146 65 P CA 0.436 63.542 63.100 0.010 0.000 0.808 65 P CB 0.050 31.765 31.700 0.024 0.000 0.779 66 L N -0.744 120.468 121.223 -0.018 0.000 2.131 66 L HA 0.022 4.365 4.340 0.005 0.000 0.206 66 L C 1.915 178.747 176.870 -0.063 0.000 1.087 66 L CA 1.978 56.802 54.840 -0.027 0.000 0.767 66 L CB -1.416 40.632 42.059 -0.019 0.000 0.917 66 L HN -0.062 nan 8.230 nan 0.000 0.441 67 A N 0.087 122.861 122.820 -0.077 0.000 1.930 67 A HA -0.203 4.120 4.320 0.005 0.000 0.217 67 A C 2.221 179.682 177.584 -0.205 0.000 1.175 67 A CA 1.710 53.680 52.037 -0.112 0.000 0.627 67 A CB -0.321 18.623 19.000 -0.094 0.000 0.815 67 A HN 0.505 nan 8.150 nan 0.000 0.443 68 M N -1.053 118.410 119.600 -0.228 0.000 2.077 68 M HA -0.115 4.368 4.480 0.005 0.000 0.261 68 M C 2.308 178.298 176.300 -0.516 0.000 1.070 68 M CA 2.012 57.040 55.300 -0.454 0.000 1.125 68 M CB -0.370 32.085 32.600 -0.241 0.000 1.339 68 M HN 0.391 nan 8.290 nan 0.000 0.409 69 K N 0.665 120.975 120.400 -0.151 0.000 2.152 69 K HA -0.174 4.149 4.320 0.005 0.000 0.206 69 K C 1.654 178.220 176.600 -0.058 0.000 1.048 69 K CA 1.419 57.711 56.287 0.008 0.000 0.933 69 K CB 0.069 32.606 32.500 0.063 0.000 0.721 69 K HN 0.353 nan 8.250 nan 0.000 0.447 70 E N 0.171 120.300 120.200 -0.118 0.000 2.150 70 E HA -0.181 4.172 4.350 0.005 0.000 0.193 70 E C 1.921 178.436 176.600 -0.142 0.000 0.985 70 E CA 0.751 57.087 56.400 -0.108 0.000 0.814 70 E CB 0.007 29.650 29.700 -0.095 0.000 0.752 70 E HN 0.198 nan 8.360 nan 0.000 0.466 71 L N 0.182 121.257 121.223 -0.247 0.000 2.027 71 L HA -0.135 4.208 4.340 0.005 0.000 0.206 71 L C 1.881 178.738 176.870 -0.021 0.000 1.074 71 L CA 1.587 56.296 54.840 -0.218 0.000 0.745 71 L CB -0.286 41.522 42.059 -0.418 0.000 0.898 71 L HN -0.001 nan 8.230 nan 0.000 0.433 72 F N -1.317 118.675 119.950 0.070 0.000 2.186 72 F HA -0.114 4.414 4.527 0.003 0.000 0.299 72 F C 2.246 178.015 175.800 -0.052 0.000 1.090 72 F CA 0.601 58.694 58.000 0.155 0.000 1.307 72 F CB -1.343 37.759 39.000 0.170 0.000 1.019 72 F HN 0.041 nan 8.300 nan 0.000 0.489 73 L N 1.053 122.289 121.223 0.022 0.000 2.034 73 L HA -0.198 4.145 4.340 0.005 0.000 0.217 73 L C -0.570 176.092 176.870 -0.347 0.000 1.077 73 L CA 2.422 57.144 54.840 -0.197 0.000 0.769 73 L CB -1.917 40.071 42.059 -0.119 0.000 0.890 73 L HN -0.026 nan 8.230 nan 0.000 0.435 74 P HA -0.177 nan 4.420 nan 0.000 0.216 74 P C 1.051 178.049 177.300 -0.503 0.000 1.150 74 P CA 1.564 64.396 63.100 -0.448 0.000 0.837 74 P CB -0.130 31.240 31.700 -0.551 0.000 0.786 75 Y N -0.593 119.590 120.300 -0.195 0.000 2.286 75 Y HA 0.039 4.592 4.550 0.004 0.000 0.293 75 Y C 2.552 178.138 175.900 -0.523 0.000 1.124 75 Y CA 0.738 58.736 58.100 -0.170 0.000 1.178 75 Y CB -1.591 36.915 38.460 0.075 0.000 1.010 75 Y HN -0.114 nan 8.280 nan 0.000 0.536 76 A N 0.630 122.829 122.820 -1.036 0.000 1.908 76 A HA -0.227 4.095 4.320 0.005 0.000 0.218 76 A C 2.160 179.117 177.584 -1.045 0.000 1.181 76 A CA 1.950 52.889 52.037 -1.830 0.000 0.627 76 A CB -0.507 17.411 19.000 -1.803 0.000 0.818 76 A HN 0.427 nan 8.150 nan 0.000 0.445 77 K N -0.612 119.305 120.400 -0.804 0.000 2.062 77 K HA -0.073 4.250 4.320 0.005 0.000 0.205 77 K C 1.755 178.231 176.600 -0.207 0.000 1.051 77 K CA 1.168 57.190 56.287 -0.443 0.000 0.941 77 K CB -0.088 32.230 32.500 -0.302 0.000 0.719 77 K HN 0.320 nan 8.250 nan 0.000 0.440 78 E N 0.635 120.727 120.200 -0.181 0.000 2.347 78 E HA -0.113 4.240 4.350 0.005 0.000 0.196 78 E C 0.042 176.636 176.600 -0.009 0.000 1.008 78 E CA 0.318 56.679 56.400 -0.065 0.000 0.852 78 E CB -0.298 29.387 29.700 -0.026 0.000 0.783 78 E HN 0.328 nan 8.360 nan 0.000 0.505 79 N N 0.417 119.113 118.700 -0.008 0.000 2.776 79 N HA -0.206 4.537 4.740 0.005 0.000 0.249 79 N C -0.246 175.327 175.510 0.106 0.000 1.111 79 N CA 0.149 53.249 53.050 0.083 0.000 0.711 79 N CB -0.586 37.935 38.487 0.057 0.000 1.065 79 N HN 0.038 nan 8.380 nan 0.000 0.556 80 R N 1.340 121.933 120.500 0.156 0.000 2.297 80 R HA 0.339 4.682 4.340 0.005 0.000 0.308 80 R C -2.330 174.021 176.300 0.084 0.000 1.029 80 R CA -1.497 54.675 56.100 0.121 0.000 0.929 80 R CB 0.816 31.229 30.300 0.188 0.000 1.046 80 R HN -0.007 nan 8.270 nan 0.000 0.461 81 P HA 0.027 nan 4.420 nan 0.000 0.267 81 P C -0.844 176.358 177.300 -0.164 0.000 1.205 81 P CA -0.180 62.698 63.100 -0.369 0.000 0.765 81 P CB 0.697 31.971 31.700 -0.710 0.000 0.828 82 C N 4.049 123.286 119.300 -0.105 0.000 2.634 82 C HA 0.641 5.104 4.460 0.005 0.000 0.313 82 C C -0.196 174.874 174.990 0.135 0.000 1.198 82 C CA -0.423 58.596 59.018 0.003 0.000 1.605 82 C CB 1.391 29.093 27.740 -0.063 0.000 2.196 82 C HN 0.567 nan 8.230 nan 0.000 0.486 83 L N 3.241 124.528 121.223 0.106 0.000 2.372 83 L HA 0.579 4.922 4.340 0.005 0.000 0.274 83 L C -1.355 175.600 176.870 0.141 0.000 0.988 83 L CA -0.213 54.677 54.840 0.083 0.000 0.833 83 L CB 0.907 42.982 42.059 0.027 0.000 1.236 83 L HN 0.707 nan 8.230 nan 0.000 0.410 84 Y N 6.382 126.680 120.300 -0.003 0.000 2.334 84 Y HA 0.588 5.140 4.550 0.004 0.000 0.336 84 Y C -0.812 175.122 175.900 0.055 0.000 0.960 84 Y CA -1.793 56.340 58.100 0.055 0.000 1.164 84 Y CB 0.946 39.467 38.460 0.101 0.000 1.155 84 Y HN 0.552 nan 8.280 nan 0.000 0.478 85 I N 7.104 127.702 120.570 0.047 0.000 2.287 85 I HA 0.429 4.602 4.170 0.005 0.000 0.290 85 I C 0.249 176.180 176.117 -0.311 0.000 1.069 85 I CA -0.459 60.756 61.300 -0.140 0.000 1.237 85 I CB 0.260 38.250 38.000 -0.016 0.000 1.418 85 I HN 0.754 nan 8.210 nan 0.000 0.481 86 A N 6.334 128.788 122.820 -0.609 0.000 2.304 86 A HA 0.462 4.785 4.320 0.005 0.000 0.301 86 A C -0.438 177.087 177.584 -0.099 0.000 1.132 86 A CA -0.400 51.338 52.037 -0.498 0.000 0.819 86 A CB 0.502 19.160 19.000 -0.570 0.000 1.094 86 A HN 0.547 nan 8.150 nan 0.000 0.492 87 F N 2.307 122.189 119.950 -0.113 0.000 2.595 87 F HA 0.220 4.750 4.527 0.004 0.000 0.359 87 F C 1.292 177.024 175.800 -0.114 0.000 1.147 87 F CA 0.593 58.540 58.000 -0.088 0.000 1.341 87 F CB 0.576 39.550 39.000 -0.043 0.000 1.104 87 F HN 0.577 nan 8.300 nan 0.000 0.603 88 S N 3.349 118.622 115.700 -0.710 0.000 2.931 88 S HA -0.078 4.395 4.470 0.005 0.000 0.342 88 S C 1.398 175.744 174.600 -0.424 0.000 1.220 88 S CA 0.261 58.096 58.200 -0.608 0.000 1.045 88 S CB -0.053 62.717 63.200 -0.716 0.000 0.758 88 S HN 0.886 nan 8.310 nan 0.000 0.508 89 S N 4.920 120.443 115.700 -0.296 0.000 2.442 89 S HA -0.061 4.412 4.470 0.005 0.000 0.236 89 S C 1.434 175.979 174.600 -0.092 0.000 1.007 89 S CA 0.535 58.679 58.200 -0.094 0.000 0.965 89 S CB -0.144 63.015 63.200 -0.069 0.000 0.773 89 S HN 0.760 nan 8.310 nan 0.000 0.504 90 K N 1.100 121.390 120.400 -0.183 0.000 2.365 90 K HA 0.291 4.614 4.320 0.005 0.000 0.197 90 K C 1.526 178.041 176.600 -0.141 0.000 1.042 90 K CA 0.409 56.611 56.287 -0.141 0.000 0.987 90 K CB -0.297 32.105 32.500 -0.162 0.000 0.779 90 K HN 0.478 nan 8.250 nan 0.000 0.484 91 L N -0.347 120.736 121.223 -0.235 0.000 2.664 91 L HA 0.172 4.515 4.340 0.005 0.000 0.233 91 L C 0.694 177.570 176.870 0.010 0.000 1.113 91 L CA -0.191 54.542 54.840 -0.178 0.000 0.896 91 L CB 0.504 42.309 42.059 -0.423 0.000 1.163 91 L HN -0.070 nan 8.230 nan 0.000 0.497 92 S N -1.377 114.346 115.700 0.038 0.000 2.567 92 S HA 0.499 4.972 4.470 0.005 0.000 0.270 92 S C 0.309 174.984 174.600 0.126 0.000 1.152 92 S CA -0.010 58.278 58.200 0.148 0.000 0.835 92 S CB 1.492 64.885 63.200 0.321 0.000 1.115 92 S HN 0.078 nan 8.310 nan 0.000 0.459 93 G N 0.986 109.858 108.800 0.121 0.000 3.042 93 G HA2 0.119 4.082 3.960 0.005 0.000 0.212 93 G HA3 0.119 4.082 3.960 0.005 0.000 0.212 93 G C 0.983 175.956 174.900 0.122 0.000 1.166 93 G CA 0.824 45.987 45.100 0.106 0.000 0.767 93 G HN 0.723 nan 8.290 nan 0.000 0.546 94 T N 0.433 115.083 114.554 0.161 0.000 2.653 94 T HA -0.288 4.065 4.350 0.005 0.000 0.268 94 T C 1.889 176.715 174.700 0.209 0.000 1.035 94 T CA 1.654 63.864 62.100 0.182 0.000 1.154 94 T CB -0.357 68.645 68.868 0.222 0.000 0.862 94 T HN 0.409 nan 8.240 nan 0.000 0.441 95 Y N 1.870 122.236 120.300 0.110 0.000 2.097 95 Y HA -0.225 4.328 4.550 0.004 0.000 0.282 95 Y C 2.663 178.610 175.900 0.078 0.000 1.152 95 Y CA 1.721 59.862 58.100 0.068 0.000 1.136 95 Y CB -0.693 37.756 38.460 -0.019 0.000 0.975 95 Y HN 0.035 nan 8.280 nan 0.000 0.498 96 Q N -0.032 119.669 119.800 -0.166 0.000 2.096 96 Q HA -0.141 4.202 4.340 0.005 0.000 0.204 96 Q C 2.299 178.213 176.000 -0.144 0.000 0.982 96 Q CA 2.548 58.214 55.803 -0.229 0.000 0.850 96 Q CB -0.864 27.856 28.738 -0.030 0.000 0.901 96 Q HN 0.569 nan 8.270 nan 0.000 0.422 97 T N 0.109 114.644 114.554 -0.032 0.000 2.746 97 T HA -0.128 4.225 4.350 0.005 0.000 0.267 97 T C 1.701 176.428 174.700 0.045 0.000 1.039 97 T CA 1.373 63.483 62.100 0.017 0.000 1.142 97 T CB -0.469 68.430 68.868 0.052 0.000 0.866 97 T HN 0.426 nan 8.240 nan 0.000 0.444 98 A N 1.751 124.622 122.820 0.086 0.000 1.933 98 A HA -0.068 4.255 4.320 0.005 0.000 0.218 98 A C 2.318 179.954 177.584 0.086 0.000 1.175 98 A CA 1.336 53.508 52.037 0.225 0.000 0.628 98 A CB -0.573 18.695 19.000 0.447 0.000 0.814 98 A HN 0.318 nan 8.150 nan 0.000 0.444 99 M N -0.598 118.921 119.600 -0.134 0.000 2.229 99 M HA -0.094 4.388 4.480 0.005 0.000 0.264 99 M C 2.484 178.747 176.300 -0.061 0.000 1.063 99 M CA 1.423 56.623 55.300 -0.166 0.000 1.114 99 M CB -1.301 31.084 32.600 -0.358 0.000 1.387 99 M HN 0.515 nan 8.290 nan 0.000 0.420 100 A N 0.068 122.867 122.820 -0.035 0.000 1.855 100 A HA -0.090 4.233 4.320 0.005 0.000 0.215 100 A C 2.335 179.951 177.584 0.053 0.000 1.191 100 A CA 1.699 53.740 52.037 0.006 0.000 0.613 100 A CB -1.027 17.979 19.000 0.010 0.000 0.829 100 A HN 0.270 nan 8.150 nan 0.000 0.442 101 V N 0.295 120.269 119.914 0.099 0.000 2.380 101 V HA -0.298 3.825 4.120 0.005 0.000 0.251 101 V C 2.655 178.853 176.094 0.173 0.000 1.063 101 V CA 2.416 64.815 62.300 0.165 0.000 1.055 101 V CB -0.904 31.082 31.823 0.271 0.000 0.657 101 V HN 0.653 nan 8.190 nan 0.000 0.455 102 R N 0.791 121.359 120.500 0.113 0.000 2.070 102 R HA -0.177 4.166 4.340 0.005 0.000 0.233 102 R C 2.643 178.985 176.300 0.071 0.000 1.137 102 R CA 1.977 58.107 56.100 0.050 0.000 0.945 102 R CB -0.401 29.865 30.300 -0.057 0.000 0.845 102 R HN 0.684 nan 8.270 nan 0.000 0.430 103 S N 0.285 116.012 115.700 0.045 0.000 2.400 103 S HA -0.173 4.300 4.470 0.005 0.000 0.232 103 S C 1.721 176.365 174.600 0.073 0.000 1.025 103 S CA 1.300 59.527 58.200 0.045 0.000 0.993 103 S CB -0.316 62.898 63.200 0.024 0.000 0.808 103 S HN 0.446 nan 8.310 nan 0.000 0.478 104 E N 1.318 121.572 120.200 0.088 0.000 2.017 104 E HA -0.067 4.286 4.350 0.005 0.000 0.193 104 E C 2.156 178.841 176.600 0.142 0.000 0.997 104 E CA 1.478 57.937 56.400 0.098 0.000 0.804 104 E CB -0.382 29.379 29.700 0.102 0.000 0.757 104 E HN 0.501 nan 8.360 nan 0.000 0.448 105 L N 0.553 121.899 121.223 0.206 0.000 2.079 105 L HA -0.238 4.105 4.340 0.005 0.000 0.210 105 L C 2.446 179.532 176.870 0.359 0.000 1.081 105 L CA 0.617 55.648 54.840 0.318 0.000 0.752 105 L CB -0.300 41.978 42.059 0.365 0.000 0.896 105 L HN 0.168 nan 8.230 nan 0.000 0.433 106 L N -0.668 120.712 121.223 0.263 0.000 2.141 106 L HA -0.182 4.161 4.340 0.005 0.000 0.209 106 L C 2.100 179.055 176.870 0.142 0.000 1.094 106 L CA 1.519 56.486 54.840 0.211 0.000 0.763 106 L CB -0.805 41.317 42.059 0.105 0.000 0.908 106 L HN 0.184 nan 8.230 nan 0.000 0.437 107 D N -0.663 119.798 120.400 0.103 0.000 2.117 107 D HA -0.207 4.436 4.640 0.005 0.000 0.198 107 D C 2.142 178.452 176.300 0.018 0.000 0.982 107 D CA 1.161 55.192 54.000 0.051 0.000 0.828 107 D CB 0.185 41.007 40.800 0.038 0.000 0.967 107 D HN 0.460 nan 8.370 nan 0.000 0.464 108 E N -1.111 119.096 120.200 0.012 0.000 2.170 108 E HA -0.116 4.237 4.350 0.005 0.000 0.191 108 E C -0.039 176.360 176.600 -0.334 0.000 0.981 108 E CA 0.412 56.716 56.400 -0.159 0.000 0.830 108 E CB 0.187 29.785 29.700 -0.171 0.000 0.775 108 E HN 0.238 nan 8.360 nan 0.000 0.470 109 Y N -0.136 120.203 120.300 0.064 0.000 2.747 109 Y HA 0.295 4.848 4.550 0.004 0.000 0.362 109 Y C -2.051 173.921 175.900 0.120 0.000 1.026 109 Y CA -2.408 55.737 58.100 0.074 0.000 1.135 109 Y CB 1.289 39.778 38.460 0.048 0.000 1.175 109 Y HN 0.108 nan 8.280 nan 0.000 0.643 110 P HA -0.253 nan 4.420 nan 0.000 0.219 110 P C 0.857 178.234 177.300 0.129 0.000 1.153 110 P CA 1.850 65.019 63.100 0.114 0.000 0.865 110 P CB 0.386 32.121 31.700 0.059 0.000 0.788 111 E N -2.683 117.613 120.200 0.159 0.000 2.478 111 E HA -0.010 4.343 4.350 0.005 0.000 0.194 111 E C 0.355 177.062 176.600 0.179 0.000 1.045 111 E CA -0.388 56.092 56.400 0.133 0.000 0.868 111 E CB -0.207 29.558 29.700 0.108 0.000 0.885 111 E HN 0.188 nan 8.360 nan 0.000 0.505 112 F N 2.739 122.725 119.950 0.060 0.000 2.571 112 F HA 0.034 4.563 4.527 0.004 0.000 0.384 112 F C 0.168 175.961 175.800 -0.012 0.000 1.058 112 F CA -0.177 57.834 58.000 0.018 0.000 1.200 112 F CB 0.231 39.256 39.000 0.041 0.000 1.077 112 F HN -0.303 nan 8.300 nan 0.000 0.558 113 R N 6.978 127.261 120.500 -0.361 0.000 2.215 113 R HA 0.468 4.811 4.340 0.005 0.000 0.337 113 R C -1.552 174.313 176.300 -0.725 0.000 1.010 113 R CA -0.946 54.876 56.100 -0.464 0.000 0.871 113 R CB 1.059 31.122 30.300 -0.394 0.000 1.134 113 R HN 0.569 nan 8.270 nan 0.000 0.477 114 L N 2.127 122.910 121.223 -0.732 0.000 2.372 114 L HA 0.413 4.756 4.340 0.005 0.000 0.274 114 L C -0.953 175.778 176.870 -0.231 0.000 0.988 114 L CA -0.003 54.477 54.840 -0.600 0.000 0.833 114 L CB 2.288 43.790 42.059 -0.929 0.000 1.236 114 L HN 0.379 nan 8.230 nan 0.000 0.410 115 T N 6.500 121.018 114.554 -0.060 0.000 2.771 115 T HA 0.625 4.978 4.350 0.005 0.000 0.281 115 T C -0.149 174.535 174.700 -0.026 0.000 0.982 115 T CA -0.097 61.976 62.100 -0.046 0.000 0.978 115 T CB 0.849 69.664 68.868 -0.088 0.000 0.930 115 T HN 0.430 nan 8.240 nan 0.000 0.447 116 I N 3.998 124.562 120.570 -0.011 0.000 2.389 116 I HA 0.439 4.612 4.170 0.005 0.000 0.288 116 I C -0.392 175.737 176.117 0.020 0.000 0.999 116 I CA -0.754 60.566 61.300 0.033 0.000 1.129 116 I CB 1.481 39.542 38.000 0.103 0.000 1.288 116 I HN 0.451 nan 8.210 nan 0.000 0.444 117 I N 5.145 125.664 120.570 -0.086 0.000 2.336 117 I HA 0.126 4.299 4.170 0.005 0.000 0.292 117 I C -0.089 175.874 176.117 -0.256 0.000 0.991 117 I CA -0.396 60.822 61.300 -0.137 0.000 1.227 117 I CB 1.405 39.322 38.000 -0.137 0.000 1.366 117 I HN 0.523 nan 8.210 nan 0.000 0.466 118 D N 4.640 124.781 120.400 -0.431 0.000 2.470 118 D HA 0.024 4.667 4.640 0.005 0.000 0.226 118 D C 1.357 177.399 176.300 -0.431 0.000 1.196 118 D CA -0.168 53.369 54.000 -0.771 0.000 0.979 118 D CB 0.828 40.829 40.800 -1.331 0.000 1.059 118 D HN 0.549 nan 8.370 nan 0.000 0.515 119 S N 3.696 119.211 115.700 -0.309 0.000 2.419 119 S HA -0.251 4.222 4.470 0.005 0.000 0.235 119 S C 1.184 175.656 174.600 -0.213 0.000 1.019 119 S CA 0.845 58.922 58.200 -0.205 0.000 0.982 119 S CB -0.475 62.647 63.200 -0.130 0.000 0.789 119 S HN 0.661 nan 8.310 nan 0.000 0.490 120 K N -0.357 119.869 120.400 -0.290 0.000 3.160 120 K HA -0.156 4.167 4.320 0.005 0.000 0.280 120 K C -0.489 175.953 176.600 -0.263 0.000 1.154 120 K CA 0.524 56.633 56.287 -0.297 0.000 0.822 120 K CB -2.609 29.743 32.500 -0.246 0.000 1.239 120 K HN 0.551 nan 8.250 nan 0.000 0.489 121 C N -0.653 118.514 119.300 -0.221 0.000 2.822 121 C HA 0.927 5.390 4.460 0.005 0.000 0.341 121 C C 0.076 174.978 174.990 -0.148 0.000 1.301 121 C CA -0.269 58.701 59.018 -0.080 0.000 1.706 121 C CB 1.890 29.699 27.740 0.115 0.000 2.178 121 C HN 0.546 nan 8.230 nan 0.000 0.481 122 A N 0.634 123.479 122.820 0.042 0.000 2.594 122 A HA 0.812 5.135 4.320 0.005 0.000 0.295 122 A C -0.176 177.469 177.584 0.102 0.000 1.071 122 A CA 0.588 52.728 52.037 0.171 0.000 0.685 122 A CB 1.088 20.131 19.000 0.072 0.000 1.285 122 A HN 1.960 nan 8.150 nan 0.000 0.405 123 S N -0.984 114.777 115.700 0.100 0.000 3.525 123 S HA -0.232 4.241 4.470 0.005 0.000 0.629 123 S C 1.256 175.675 174.600 -0.303 0.000 2.621 123 S CA 1.261 59.427 58.200 -0.056 0.000 3.752 123 S CB -1.549 61.690 63.200 0.066 0.000 0.260 123 S HN 1.397 nan 8.310 nan 0.000 1.214 124 L N 1.651 122.509 121.223 -0.609 0.000 2.353 124 L HA 0.004 4.347 4.340 0.005 0.000 0.220 124 L C 2.557 178.919 176.870 -0.846 0.000 1.133 124 L CA 1.279 55.746 54.840 -0.620 0.000 0.798 124 L CB -1.130 40.755 42.059 -0.289 0.000 0.922 124 L HN 0.792 nan 8.230 nan 0.000 0.445 125 G N -0.675 107.345 108.800 -1.299 0.000 2.418 125 G HA2 -0.313 3.650 3.960 0.005 0.000 0.217 125 G HA3 -0.313 3.650 3.960 0.005 0.000 0.217 125 G C 1.488 176.239 174.900 -0.248 0.000 1.158 125 G CA 0.531 45.218 45.100 -0.688 0.000 0.771 125 G HN 0.385 nan 8.290 nan 0.000 0.545 126 Q N 0.031 119.745 119.800 -0.143 0.000 2.137 126 Q HA 0.038 4.381 4.340 0.005 0.000 0.198 126 Q C 2.684 178.640 176.000 -0.072 0.000 0.960 126 Q CA 1.248 57.026 55.803 -0.042 0.000 0.847 126 Q CB -0.444 28.320 28.738 0.042 0.000 0.915 126 Q HN 0.383 nan 8.270 nan 0.000 0.448 127 G N 1.243 109.961 108.800 -0.137 0.000 2.418 127 G HA2 -0.241 3.722 3.960 0.005 0.000 0.217 127 G HA3 -0.241 3.722 3.960 0.005 0.000 0.217 127 G C 1.391 176.156 174.900 -0.225 0.000 1.158 127 G CA 0.717 45.719 45.100 -0.163 0.000 0.771 127 G HN 0.302 nan 8.290 nan 0.000 0.545 128 L N 0.671 121.776 121.223 -0.197 0.000 2.046 128 L HA -0.077 4.266 4.340 0.005 0.000 0.208 128 L C 3.412 180.255 176.870 -0.046 0.000 1.077 128 L CA 1.017 55.776 54.840 -0.134 0.000 0.747 128 L CB -0.412 41.644 42.059 -0.004 0.000 0.896 128 L HN 0.308 nan 8.230 nan 0.000 0.432 129 A N -0.337 122.514 122.820 0.052 0.000 1.902 129 A HA -0.145 4.178 4.320 0.005 0.000 0.217 129 A C 2.342 179.867 177.584 -0.098 0.000 1.181 129 A CA 1.765 53.830 52.037 0.046 0.000 0.623 129 A CB -0.788 18.287 19.000 0.124 0.000 0.818 129 A HN 0.194 nan 8.150 nan 0.000 0.443 130 V N 0.066 119.937 119.914 -0.072 0.000 2.295 130 V HA -0.322 3.801 4.120 0.005 0.000 0.246 130 V C 2.647 178.698 176.094 -0.071 0.000 1.049 130 V CA 2.235 64.509 62.300 -0.044 0.000 1.024 130 V CB -0.727 31.102 31.823 0.010 0.000 0.648 130 V HN 0.577 nan 8.190 nan 0.000 0.447 131 M N -0.916 118.591 119.600 -0.156 0.000 2.213 131 M HA -0.155 4.328 4.480 0.005 0.000 0.263 131 M C 2.281 178.489 176.300 -0.154 0.000 1.062 131 M CA 1.523 56.731 55.300 -0.153 0.000 1.105 131 M CB -0.454 31.930 32.600 -0.360 0.000 1.385 131 M HN 0.194 nan 8.290 nan 0.000 0.417 132 K N 0.438 120.695 120.400 -0.240 0.000 2.103 132 K HA 0.026 4.349 4.320 0.005 0.000 0.204 132 K C 2.095 178.555 176.600 -0.232 0.000 1.052 132 K CA 1.409 57.510 56.287 -0.311 0.000 0.945 132 K CB -0.559 31.561 32.500 -0.634 0.000 0.722 132 K HN 0.300 nan 8.250 nan 0.000 0.443 133 A N 1.092 123.798 122.820 -0.189 0.000 1.902 133 A HA -0.122 4.201 4.320 0.005 0.000 0.217 133 A C 2.483 180.009 177.584 -0.097 0.000 1.181 133 A CA 1.562 53.523 52.037 -0.127 0.000 0.623 133 A CB -0.654 18.296 19.000 -0.082 0.000 0.818 133 A HN 0.055 nan 8.150 nan 0.000 0.443 134 V N 0.056 119.911 119.914 -0.098 0.000 2.343 134 V HA -0.273 3.850 4.120 0.005 0.000 0.247 134 V C 2.416 178.436 176.094 -0.123 0.000 1.051 134 V CA 2.326 64.550 62.300 -0.126 0.000 1.036 134 V CB -0.811 30.875 31.823 -0.228 0.000 0.654 134 V HN 0.648 nan 8.190 nan 0.000 0.451 135 E N -0.103 120.026 120.200 -0.118 0.000 2.077 135 E HA -0.178 4.175 4.350 0.005 0.000 0.193 135 E C 2.218 178.774 176.600 -0.075 0.000 0.989 135 E CA 1.192 57.539 56.400 -0.089 0.000 0.800 135 E CB -0.165 29.481 29.700 -0.090 0.000 0.746 135 E HN 0.503 nan 8.360 nan 0.000 0.452 136 L N 0.323 121.491 121.223 -0.092 0.000 2.156 136 L HA -0.094 4.249 4.340 0.005 0.000 0.208 136 L C 2.522 179.363 176.870 -0.047 0.000 1.095 136 L CA 0.706 55.501 54.840 -0.075 0.000 0.770 136 L CB -0.352 41.649 42.059 -0.097 0.000 0.914 136 L HN 0.140 nan 8.230 nan 0.000 0.439 137 A N 0.154 122.947 122.820 -0.044 0.000 1.930 137 A HA -0.184 4.139 4.320 0.005 0.000 0.217 137 A C 2.254 179.833 177.584 -0.009 0.000 1.175 137 A CA 1.375 53.402 52.037 -0.017 0.000 0.627 137 A CB -0.258 18.734 19.000 -0.013 0.000 0.815 137 A HN 0.289 nan 8.150 nan 0.000 0.443 138 K N -0.498 119.891 120.400 -0.019 0.000 2.365 138 K HA -0.046 4.277 4.320 0.005 0.000 0.199 138 K C 1.266 177.864 176.600 -0.003 0.000 1.045 138 K CA 0.958 57.242 56.287 -0.005 0.000 0.962 138 K CB -0.008 32.489 32.500 -0.005 0.000 0.759 138 K HN 0.579 nan 8.250 nan 0.000 0.469 139 Q N 0.460 120.254 119.800 -0.011 0.000 2.222 139 Q HA 0.045 4.388 4.340 0.005 0.000 0.206 139 Q C -0.445 175.552 176.000 -0.004 0.000 0.877 139 Q CA -0.303 55.495 55.803 -0.008 0.000 0.958 139 Q CB 0.263 28.991 28.738 -0.016 0.000 1.075 139 Q HN 0.176 nan 8.270 nan 0.000 0.483 140 N N 1.265 119.966 118.700 0.001 0.000 2.727 140 N HA -0.139 4.604 4.740 0.005 0.000 0.249 140 N C -1.263 174.252 175.510 0.008 0.000 1.048 140 N CA 0.839 53.894 53.050 0.009 0.000 0.714 140 N CB -1.092 37.402 38.487 0.010 0.000 0.959 140 N HN 0.121 nan 8.380 nan 0.000 0.544 141 T N 1.460 116.013 114.554 -0.000 0.000 2.928 141 T HA 0.220 4.573 4.350 0.005 0.000 0.305 141 T C -2.111 172.597 174.700 0.014 0.000 1.035 141 T CA -0.473 61.623 62.100 -0.006 0.000 1.145 141 T CB 0.735 69.586 68.868 -0.028 0.000 0.963 141 T HN 0.154 nan 8.240 nan 0.000 0.545 142 P HA 0.004 nan 4.420 nan 0.000 0.266 142 P C 0.360 177.698 177.300 0.063 0.000 1.195 142 P CA -0.200 62.926 63.100 0.045 0.000 0.768 142 P CB 0.325 32.041 31.700 0.027 0.000 0.838 143 Y N 4.691 124.975 120.300 -0.028 0.000 1.977 143 Y HA -0.396 4.156 4.550 0.004 0.000 0.264 143 Y C 1.753 177.629 175.900 -0.039 0.000 1.167 143 Y CA 2.479 60.558 58.100 -0.035 0.000 1.102 143 Y CB -1.281 37.158 38.460 -0.035 0.000 0.948 143 Y HN 0.419 nan 8.280 nan 0.000 0.489 144 N N -0.380 118.227 118.700 -0.155 0.000 2.120 144 N HA -0.200 4.543 4.740 0.005 0.000 0.188 144 N C 1.706 177.101 175.510 -0.191 0.000 1.024 144 N CA 1.137 54.035 53.050 -0.253 0.000 0.852 144 N CB -0.395 38.050 38.487 -0.069 0.000 1.003 144 N HN 0.355 nan 8.380 nan 0.000 0.424 145 L N 1.152 122.312 121.223 -0.106 0.000 2.083 145 L HA -0.045 4.298 4.340 0.005 0.000 0.209 145 L C 1.843 178.648 176.870 -0.108 0.000 1.083 145 L CA 1.259 56.048 54.840 -0.084 0.000 0.752 145 L CB -0.553 41.477 42.059 -0.048 0.000 0.899 145 L HN 0.263 nan 8.230 nan 0.000 0.433 146 L N -1.474 119.672 121.223 -0.128 0.000 1.994 146 L HA -0.271 4.072 4.340 0.005 0.000 0.208 146 L C 2.508 179.277 176.870 -0.169 0.000 1.071 146 L CA 1.946 56.707 54.840 -0.132 0.000 0.745 146 L CB -0.393 41.602 42.059 -0.108 0.000 0.892 146 L HN 0.400 nan 8.230 nan 0.000 0.431 147 C N 0.082 119.225 119.300 -0.263 0.000 2.413 147 C HA -0.123 4.340 4.460 0.005 0.000 0.276 147 C C 2.661 177.552 174.990 -0.165 0.000 1.236 147 C CA 0.512 59.378 59.018 -0.253 0.000 1.735 147 C CB -0.991 26.513 27.740 -0.393 0.000 2.031 147 C HN 0.565 nan 8.230 nan 0.000 0.474 148 E N 0.751 120.861 120.200 -0.151 0.000 2.085 148 E HA -0.151 4.202 4.350 0.005 0.000 0.194 148 E C 2.214 178.774 176.600 -0.066 0.000 0.994 148 E CA 1.733 58.075 56.400 -0.098 0.000 0.801 148 E CB -0.838 28.812 29.700 -0.084 0.000 0.743 148 E HN 0.622 nan 8.360 nan 0.000 0.453 149 T N 1.934 116.446 114.554 -0.070 0.000 2.746 149 T HA -0.106 4.247 4.350 0.005 0.000 0.267 149 T C 1.900 176.591 174.700 -0.016 0.000 1.039 149 T CA 0.810 62.884 62.100 -0.043 0.000 1.142 149 T CB -0.048 68.780 68.868 -0.068 0.000 0.866 149 T HN 0.052 nan 8.240 nan 0.000 0.444 150 I N 1.254 121.792 120.570 -0.054 0.000 2.394 150 I HA -0.059 4.114 4.170 0.005 0.000 0.251 150 I C 2.480 178.611 176.117 0.025 0.000 1.136 150 I CA 1.154 62.438 61.300 -0.027 0.000 1.425 150 I CB -1.083 36.868 38.000 -0.082 0.000 1.079 150 I HN 0.393 nan 8.210 nan 0.000 0.425 151 E N 0.812 120.996 120.200 -0.027 0.000 2.072 151 E HA -0.157 4.195 4.350 0.005 0.000 0.191 151 E C 2.287 178.874 176.600 -0.022 0.000 0.985 151 E CA 1.363 57.737 56.400 -0.045 0.000 0.801 151 E CB 0.244 29.899 29.700 -0.074 0.000 0.750 151 E HN 0.322 nan 8.360 nan 0.000 0.452 152 S N -0.210 115.499 115.700 0.015 0.000 2.383 152 S HA -0.169 4.304 4.470 0.005 0.000 0.227 152 S C 1.564 176.240 174.600 0.127 0.000 1.026 152 S CA 1.013 59.247 58.200 0.057 0.000 0.981 152 S CB -0.437 62.812 63.200 0.081 0.000 0.818 152 S HN 0.413 nan 8.310 nan 0.000 0.472 153 Y N 1.602 121.900 120.300 -0.003 0.000 2.128 153 Y HA -0.268 4.285 4.550 0.005 0.000 0.284 153 Y C 2.595 178.482 175.900 -0.022 0.000 1.154 153 Y CA 1.073 59.172 58.100 -0.002 0.000 1.149 153 Y CB -0.769 37.661 38.460 -0.049 0.000 0.976 153 Y HN 0.261 nan 8.280 nan 0.000 0.505 154 C N 0.472 119.797 119.300 0.041 0.000 2.422 154 C HA -0.153 4.310 4.460 0.005 0.000 0.279 154 C C 2.535 177.430 174.990 -0.157 0.000 1.305 154 C CA 1.042 60.021 59.018 -0.065 0.000 1.757 154 C CB -1.244 26.467 27.740 -0.049 0.000 1.962 154 C HN 0.473 nan 8.230 nan 0.000 0.499 155 R N -0.176 120.200 120.500 -0.207 0.000 2.328 155 R HA -0.046 4.297 4.340 0.005 0.000 0.207 155 R C 0.942 176.880 176.300 -0.602 0.000 1.056 155 R CA 0.723 56.597 56.100 -0.377 0.000 1.016 155 R CB -0.268 29.770 30.300 -0.437 0.000 0.872 155 R HN 0.719 nan 8.270 nan 0.000 0.471 156 H N -1.428 117.541 119.070 -0.167 0.000 2.923 156 H HA 0.134 4.694 4.556 0.006 0.000 0.268 156 H C -0.222 174.953 175.328 -0.255 0.000 1.148 156 H CA -0.384 55.555 56.048 -0.181 0.000 1.146 156 H CB 0.431 30.090 29.762 -0.171 0.000 1.607 156 H HN 0.014 nan 8.280 nan 0.000 0.566 157 M N 2.203 121.668 119.600 -0.225 0.000 2.185 157 M HA 0.147 4.630 4.480 0.005 0.000 0.357 157 M C -0.106 176.013 176.300 -0.301 0.000 1.260 157 M CA 0.080 55.190 55.300 -0.317 0.000 1.124 157 M CB 0.592 32.997 32.600 -0.325 0.000 1.600 157 M HN -0.093 nan 8.290 nan 0.000 0.467 158 E N 4.054 123.947 120.200 -0.512 0.000 2.204 158 E HA 0.334 4.687 4.350 0.005 0.000 0.276 158 E C -1.048 175.322 176.600 -0.384 0.000 0.974 158 E CA -0.289 55.815 56.400 -0.493 0.000 0.815 158 E CB 1.079 30.089 29.700 -1.150 0.000 1.119 158 E HN 0.684 nan 8.360 nan 0.000 0.393 159 H N 2.629 121.702 119.070 0.006 0.000 2.991 159 H HA 0.339 4.898 4.556 0.006 0.000 0.304 159 H C -0.415 175.057 175.328 0.240 0.000 1.040 159 H CA -0.588 55.579 56.048 0.197 0.000 1.410 159 H CB 0.974 30.930 29.762 0.324 0.000 1.529 159 H HN 0.205 nan 8.280 nan 0.000 0.509 160 I N 5.239 125.959 120.570 0.250 0.000 2.378 160 I HA 0.295 4.468 4.170 0.005 0.000 0.291 160 I C -0.026 176.261 176.117 0.283 0.000 0.992 160 I CA -0.698 60.767 61.300 0.276 0.000 1.154 160 I CB 0.429 38.574 38.000 0.241 0.000 1.315 160 I HN 0.421 nan 8.210 nan 0.000 0.448 161 F N 2.767 122.769 119.950 0.086 0.000 2.715 161 F HA 0.829 5.359 4.527 0.004 0.000 0.318 161 F C -0.628 175.230 175.800 0.097 0.000 1.141 161 F CA -0.835 57.205 58.000 0.065 0.000 0.950 161 F CB 2.126 41.174 39.000 0.080 0.000 1.374 161 F HN 0.306 nan 8.300 nan 0.000 0.477 162 T N 1.172 115.883 114.554 0.262 0.000 2.916 162 T HA 0.703 5.056 4.350 0.005 0.000 0.305 162 T C -1.480 173.373 174.700 0.256 0.000 1.119 162 T CA -0.342 61.846 62.100 0.147 0.000 1.008 162 T CB 1.601 70.534 68.868 0.108 0.000 1.129 162 T HN 1.308 nan 8.240 nan 0.000 0.480 163 V N 1.196 121.234 119.914 0.207 0.000 3.126 163 V HA 0.665 4.788 4.120 0.005 0.000 0.314 163 V C 0.352 176.545 176.094 0.165 0.000 1.138 163 V CA -0.673 61.764 62.300 0.228 0.000 1.034 163 V CB 1.992 33.986 31.823 0.286 0.000 1.075 163 V HN 0.732 nan 8.190 nan 0.000 0.442 164 D N 1.426 121.931 120.400 0.174 0.000 2.269 164 D HA 0.094 4.737 4.640 0.005 0.000 0.208 164 D C 0.258 176.617 176.300 0.097 0.000 0.963 164 D CA 1.921 55.999 54.000 0.131 0.000 0.864 164 D CB -0.135 40.752 40.800 0.145 0.000 0.936 164 D HN 0.938 nan 8.370 nan 0.000 0.505 165 N N -2.083 116.679 118.700 0.104 0.000 3.521 165 N HA 0.041 4.784 4.740 0.005 0.000 0.228 165 N C -0.554 174.986 175.510 0.051 0.000 1.328 165 N CA -0.575 52.499 53.050 0.040 0.000 0.907 165 N CB 0.360 38.828 38.487 -0.030 0.000 1.487 165 N HN -0.223 nan 8.380 nan 0.000 0.503 166 L N -0.019 121.220 121.223 0.027 0.000 2.599 166 L HA 0.133 4.476 4.340 0.005 0.000 0.230 166 L C 0.532 177.407 176.870 0.008 0.000 1.141 166 L CA 0.252 55.123 54.840 0.052 0.000 0.877 166 L CB -0.581 41.502 42.059 0.039 0.000 1.009 166 L HN 0.566 nan 8.230 nan 0.000 0.447 167 D N 0.262 120.598 120.400 -0.107 0.000 2.126 167 D HA -0.245 4.398 4.640 0.005 0.000 0.190 167 D C 1.954 178.184 176.300 -0.116 0.000 1.001 167 D CA 1.856 55.744 54.000 -0.187 0.000 0.841 167 D CB -0.327 40.245 40.800 -0.380 0.000 0.949 167 D HN 0.284 nan 8.370 nan 0.000 0.446 168 Y N 0.707 121.050 120.300 0.071 0.000 2.114 168 Y HA -0.044 4.508 4.550 0.004 0.000 0.284 168 Y C 2.618 178.567 175.900 0.082 0.000 1.143 168 Y CA 0.427 58.570 58.100 0.071 0.000 1.135 168 Y CB -0.941 37.579 38.460 0.100 0.000 0.980 168 Y HN -0.050 nan 8.280 nan 0.000 0.499 169 L N -0.655 120.742 121.223 0.288 0.000 2.012 169 L HA -0.266 4.077 4.340 0.005 0.000 0.210 169 L C 2.692 179.670 176.870 0.180 0.000 1.073 169 L CA 1.287 56.280 54.840 0.255 0.000 0.748 169 L CB -0.904 41.309 42.059 0.257 0.000 0.891 169 L HN 0.269 nan 8.230 nan 0.000 0.431 170 A N 0.892 123.784 122.820 0.120 0.000 1.883 170 A HA -0.249 4.074 4.320 0.005 0.000 0.217 170 A C 2.322 179.948 177.584 0.070 0.000 1.186 170 A CA 2.043 54.127 52.037 0.078 0.000 0.624 170 A CB -0.670 18.353 19.000 0.037 0.000 0.822 170 A HN 0.558 nan 8.150 nan 0.000 0.444 171 R N -0.609 119.928 120.500 0.061 0.000 2.189 171 R HA 0.019 4.361 4.340 0.005 0.000 0.223 171 R C 1.878 178.201 176.300 0.039 0.000 1.092 171 R CA 1.417 57.543 56.100 0.044 0.000 0.989 171 R CB -0.796 29.529 30.300 0.042 0.000 0.876 171 R HN 0.327 nan 8.270 nan 0.000 0.457 172 G N 0.165 108.996 108.800 0.053 0.000 2.511 172 G HA2 0.090 4.053 3.960 0.005 0.000 0.217 172 G HA3 0.090 4.053 3.960 0.005 0.000 0.217 172 G C 1.148 176.154 174.900 0.176 0.000 1.133 172 G CA 0.376 45.486 45.100 0.016 0.000 0.792 172 G HN 0.590 nan 8.290 nan 0.000 0.539 173 G N 0.065 108.954 108.800 0.148 0.000 2.168 173 G HA2 -0.290 3.673 3.960 0.005 0.000 0.263 173 G HA3 -0.290 3.673 3.960 0.005 0.000 0.263 173 G C 1.156 176.137 174.900 0.135 0.000 0.977 173 G CA 0.450 45.624 45.100 0.124 0.000 0.659 173 G HN 0.468 nan 8.290 nan 0.000 0.533 174 R N -0.294 120.318 120.500 0.186 0.000 2.391 174 R HA 0.422 4.765 4.340 0.005 0.000 0.249 174 R C 0.643 177.001 176.300 0.098 0.000 0.957 174 R CA 0.042 56.217 56.100 0.126 0.000 1.093 174 R CB -0.095 30.271 30.300 0.109 0.000 1.156 174 R HN 0.620 nan 8.270 nan 0.000 0.526 175 I N -0.062 120.568 120.570 0.101 0.000 2.512 175 I HA 0.086 4.259 4.170 0.005 0.000 0.287 175 I C 1.041 177.191 176.117 0.055 0.000 1.069 175 I CA -0.112 61.238 61.300 0.083 0.000 1.056 175 I CB 2.098 40.164 38.000 0.111 0.000 1.229 175 I HN -0.082 nan 8.210 nan 0.000 0.429 176 S N 5.780 121.501 115.700 0.035 0.000 2.344 176 S HA 0.007 4.480 4.470 0.005 0.000 0.217 176 S C 0.763 175.374 174.600 0.018 0.000 1.033 176 S CA 1.183 59.396 58.200 0.022 0.000 1.017 176 S CB 0.034 63.240 63.200 0.011 0.000 0.941 176 S HN 0.619 nan 8.310 nan 0.000 0.430 177 K N 1.909 122.318 120.400 0.015 0.000 2.315 177 K HA 0.159 4.482 4.320 0.005 0.000 0.291 177 K C 0.682 177.288 176.600 0.010 0.000 1.074 177 K CA 0.352 56.644 56.287 0.007 0.000 0.936 177 K CB 0.897 33.399 32.500 0.003 0.000 1.049 177 K HN 0.525 nan 8.250 nan 0.000 0.471 178 T N -1.426 113.130 114.554 0.004 0.000 2.975 178 T HA 0.170 4.523 4.350 0.005 0.000 0.257 178 T C 0.852 175.541 174.700 -0.018 0.000 1.003 178 T CA -0.440 61.662 62.100 0.003 0.000 0.932 178 T CB 0.386 69.261 68.868 0.012 0.000 1.087 178 T HN 0.391 nan 8.240 nan 0.000 0.512 179 A N 1.514 124.317 122.820 -0.029 0.000 2.532 179 A HA 0.571 4.894 4.320 0.005 0.000 0.269 179 A C 1.748 179.295 177.584 -0.062 0.000 1.079 179 A CA 0.403 52.409 52.037 -0.052 0.000 0.800 179 A CB -0.620 18.348 19.000 -0.053 0.000 1.000 179 A HN 0.695 nan 8.150 nan 0.000 0.522 180 A N 3.366 126.140 122.820 -0.077 0.000 1.970 180 A HA 0.397 4.720 4.320 0.005 0.000 0.216 180 A C 1.788 179.303 177.584 -0.115 0.000 1.170 180 A CA 1.683 53.673 52.037 -0.079 0.000 0.645 180 A CB -0.925 18.030 19.000 -0.075 0.000 0.816 180 A HN 2.815 nan 8.150 nan 0.000 0.447 181 A N -1.661 121.041 122.820 -0.197 0.000 5.581 181 A HA -0.234 4.089 4.320 0.005 0.000 0.286 181 A C 0.352 177.681 177.584 -0.424 0.000 2.048 181 A CA 1.433 53.266 52.037 -0.340 0.000 0.715 181 A CB -1.785 17.116 19.000 -0.166 0.000 1.192 181 A HN 0.882 nan 8.150 nan 0.000 0.364 182 F N 1.484 121.422 119.950 -0.019 0.000 2.730 182 F HA 0.409 4.940 4.527 0.006 0.000 0.295 182 F C 1.990 177.780 175.800 -0.018 0.000 1.143 182 F CA 0.427 58.416 58.000 -0.017 0.000 1.367 182 F CB -0.280 38.711 39.000 -0.016 0.000 0.970 182 F HN 0.745 nan 8.300 nan 0.000 0.514 183 G N 0.530 109.377 108.800 0.077 0.000 2.469 183 G HA2 -0.243 3.720 3.960 0.005 0.000 0.220 183 G HA3 -0.243 3.720 3.960 0.005 0.000 0.220 183 G C 1.974 176.908 174.900 0.055 0.000 1.136 183 G CA 1.032 46.162 45.100 0.050 0.000 0.759 183 G HN 0.532 nan 8.290 nan 0.000 0.562 184 G N 0.781 109.613 108.800 0.054 0.000 2.414 184 G HA2 -0.092 3.871 3.960 0.005 0.000 0.215 184 G HA3 -0.092 3.871 3.960 0.005 0.000 0.215 184 G C 1.744 176.683 174.900 0.066 0.000 1.188 184 G CA 1.007 46.135 45.100 0.046 0.000 0.783 184 G HN 0.439 nan 8.290 nan 0.000 0.537 185 L N 0.577 121.866 121.223 0.109 0.000 1.989 185 L HA 0.043 4.386 4.340 0.005 0.000 0.211 185 L C 2.438 179.341 176.870 0.056 0.000 1.071 185 L CA 1.616 56.510 54.840 0.090 0.000 0.749 185 L CB -0.413 41.724 42.059 0.129 0.000 0.890 185 L HN 0.197 nan 8.230 nan 0.000 0.431 186 L N 0.000 121.267 121.223 0.072 0.000 2.610 186 L HA 0.030 4.373 4.340 0.005 0.000 0.232 186 L C 0.339 177.233 176.870 0.040 0.000 1.149 186 L CA 0.061 54.928 54.840 0.045 0.000 0.872 186 L CB -0.696 41.394 42.059 0.051 0.000 0.992 186 L HN 0.418 nan 8.230 nan 0.000 0.447 187 N N 1.382 120.108 118.700 0.044 0.000 2.696 187 N HA -0.171 4.572 4.740 0.005 0.000 0.256 187 N C -0.437 175.102 175.510 0.048 0.000 1.031 187 N CA 0.789 53.864 53.050 0.042 0.000 0.730 187 N CB -1.087 37.423 38.487 0.039 0.000 0.894 187 N HN 0.335 nan 8.380 nan 0.000 0.544 188 I N 0.496 121.092 120.570 0.043 0.000 2.359 188 I HA 0.162 4.335 4.170 0.005 0.000 0.294 188 I C 0.825 176.972 176.117 0.049 0.000 0.987 188 I CA -0.487 60.837 61.300 0.040 0.000 1.225 188 I CB 1.534 39.541 38.000 0.010 0.000 1.366 188 I HN -0.057 nan 8.210 nan 0.000 0.466 189 K N 8.831 129.279 120.400 0.079 0.000 2.263 189 K HA 0.429 4.752 4.320 0.005 0.000 0.272 189 K C -2.476 174.176 176.600 0.087 0.000 1.033 189 K CA -1.708 54.634 56.287 0.091 0.000 0.884 189 K CB 1.257 33.828 32.500 0.118 0.000 1.107 189 K HN 0.230 nan 8.250 nan 0.000 0.460 190 P HA 0.101 nan 4.420 nan 0.000 0.279 190 P C -1.102 176.207 177.300 0.014 0.000 1.239 190 P CA -0.437 62.672 63.100 0.014 0.000 0.789 190 P CB 1.072 32.771 31.700 -0.001 0.000 0.933 191 L N 4.163 125.386 121.223 -0.001 0.000 2.325 191 L HA 0.441 4.784 4.340 0.005 0.000 0.281 191 L C -1.061 175.723 176.870 -0.143 0.000 1.004 191 L CA -0.771 54.056 54.840 -0.022 0.000 0.823 191 L CB 0.809 42.948 42.059 0.133 0.000 1.236 191 L HN 0.229 nan 8.230 nan 0.000 0.415 192 L N 4.232 125.221 121.223 -0.390 0.000 2.260 192 L HA 0.721 5.064 4.340 0.005 0.000 0.265 192 L C -0.476 176.208 176.870 -0.310 0.000 1.015 192 L CA -0.645 53.923 54.840 -0.453 0.000 0.826 192 L CB 1.648 43.201 42.059 -0.843 0.000 1.373 192 L HN 0.609 nan 8.230 nan 0.000 0.450 193 H N -1.981 116.959 119.070 -0.217 0.000 3.017 193 H HA 0.655 5.214 4.556 0.006 0.000 0.346 193 H C -1.721 173.716 175.328 0.180 0.000 1.286 193 H CA -1.068 55.024 56.048 0.074 0.000 1.120 193 H CB 0.811 30.614 29.762 0.068 0.000 1.860 193 H HN 0.251 nan 8.280 nan 0.000 0.542 194 V N 1.181 121.119 119.914 0.040 0.000 2.481 194 V HA 0.309 4.432 4.120 0.005 0.000 0.286 194 V C 0.201 176.107 176.094 -0.313 0.000 1.042 194 V CA -0.428 61.777 62.300 -0.159 0.000 0.928 194 V CB 1.245 32.904 31.823 -0.273 0.000 0.986 194 V HN 0.825 nan 8.190 nan 0.000 0.462 195 E N 3.282 123.281 120.200 -0.334 0.000 2.244 195 E HA 0.316 4.669 4.350 0.005 0.000 0.260 195 E C -0.594 175.903 176.600 -0.171 0.000 0.884 195 E CA -0.483 55.766 56.400 -0.252 0.000 0.777 195 E CB 0.988 30.515 29.700 -0.288 0.000 1.197 195 E HN 0.779 nan 8.360 nan 0.000 0.416 196 D N 3.614 123.930 120.400 -0.140 0.000 2.708 196 D HA -0.219 4.424 4.640 0.005 0.000 0.236 196 D C 0.724 176.921 176.300 -0.172 0.000 1.146 196 D CA 2.202 56.118 54.000 -0.140 0.000 0.662 196 D CB -1.081 39.652 40.800 -0.111 0.000 1.059 196 D HN 0.955 nan 8.370 nan 0.000 0.428 197 G N -2.097 106.576 108.800 -0.212 0.000 2.205 197 G HA2 -0.059 3.904 3.960 0.005 0.000 0.261 197 G HA3 -0.059 3.904 3.960 0.005 0.000 0.261 197 G C 0.465 175.211 174.900 -0.257 0.000 0.980 197 G CA 0.722 45.660 45.100 -0.271 0.000 0.632 197 G HN 1.405 nan 8.290 nan 0.000 0.533 198 A N 0.084 122.787 122.820 -0.195 0.000 2.320 198 A HA 0.820 5.143 4.320 0.005 0.000 0.334 198 A C 0.321 177.836 177.584 -0.115 0.000 1.147 198 A CA -0.665 51.286 52.037 -0.143 0.000 0.820 198 A CB 0.840 19.778 19.000 -0.104 0.000 1.218 198 A HN 0.760 nan 8.150 nan 0.000 0.482 199 L N 2.656 123.857 121.223 -0.037 0.000 2.313 199 L HA 0.313 4.656 4.340 0.005 0.000 0.282 199 L C -0.730 176.152 176.870 0.020 0.000 1.092 199 L CA -0.158 54.719 54.840 0.062 0.000 0.831 199 L CB 0.154 42.318 42.059 0.175 0.000 1.159 199 L HN 0.431 nan 8.230 nan 0.000 0.442 200 I N 4.564 125.125 120.570 -0.014 0.000 2.447 200 I HA 0.390 4.563 4.170 0.005 0.000 0.287 200 I C -2.347 173.824 176.117 0.089 0.000 1.023 200 I CA -2.572 58.737 61.300 0.016 0.000 1.083 200 I CB 1.656 39.646 38.000 -0.017 0.000 1.245 200 I HN 0.221 nan 8.210 nan 0.000 0.434 201 P HA 0.233 nan 4.420 nan 0.000 0.268 201 P C 0.563 177.882 177.300 0.032 0.000 1.204 201 P CA 0.073 63.178 63.100 0.007 0.000 0.768 201 P CB 1.487 33.181 31.700 -0.009 0.000 0.842 202 L N 1.961 123.175 121.223 -0.014 0.000 2.519 202 L HA 0.258 4.601 4.340 0.005 0.000 0.194 202 L C 0.706 177.528 176.870 -0.079 0.000 1.072 202 L CA 0.807 55.609 54.840 -0.062 0.000 0.845 202 L CB 0.405 42.380 42.059 -0.140 0.000 1.138 202 L HN 0.417 nan 8.230 nan 0.000 0.487 203 E N -0.783 119.369 120.200 -0.080 0.000 2.458 203 E HA 0.395 4.748 4.350 0.005 0.000 0.278 203 E C -1.438 175.014 176.600 -0.248 0.000 1.004 203 E CA -0.824 55.465 56.400 -0.185 0.000 0.823 203 E CB 2.219 31.872 29.700 -0.079 0.000 1.396 203 E HN -0.083 nan 8.360 nan 0.000 0.463 204 K N 0.848 120.926 120.400 -0.536 0.000 2.541 204 K HA 0.460 4.783 4.320 0.005 0.000 0.250 204 K C -1.593 174.634 176.600 -0.622 0.000 0.950 204 K CA -0.499 55.557 56.287 -0.386 0.000 0.805 204 K CB 1.461 33.814 32.500 -0.246 0.000 1.166 204 K HN 0.387 nan 8.250 nan 0.000 0.430 205 W N 0.892 122.188 121.300 -0.007 0.000 3.165 205 W HA 0.522 5.185 4.660 0.005 0.000 0.351 205 W C -0.429 176.091 176.519 0.001 0.000 1.164 205 W CA -0.979 56.364 57.345 -0.004 0.000 1.074 205 W CB 1.119 30.574 29.460 -0.007 0.000 1.499 205 W HN 0.160 nan 8.180 nan 0.000 0.600 206 R N 1.012 121.691 120.500 0.298 0.000 2.439 206 R HA 0.627 4.970 4.340 0.005 0.000 0.310 206 R C -0.566 175.809 176.300 0.126 0.000 0.955 206 R CA -0.695 55.500 56.100 0.158 0.000 0.853 206 R CB 1.455 31.823 30.300 0.114 0.000 1.171 206 R HN 0.774 nan 8.270 nan 0.000 0.449 207 G N 2.953 111.806 108.800 0.088 0.000 3.434 207 G HA2 -0.178 3.785 3.960 0.005 0.000 0.686 207 G HA3 -0.178 3.785 3.960 0.005 0.000 0.686 207 G C 0.595 175.520 174.900 0.041 0.000 1.099 207 G CA -0.702 44.428 45.100 0.049 0.000 0.931 207 G HN 0.659 nan 8.290 nan 0.000 0.520 208 R N 2.704 123.222 120.500 0.030 0.000 2.096 208 R HA -0.096 4.247 4.340 0.005 0.000 0.235 208 R C 2.013 178.307 176.300 -0.010 0.000 1.127 208 R CA 1.753 57.867 56.100 0.023 0.000 0.968 208 R CB -0.466 29.847 30.300 0.021 0.000 0.861 208 R HN 0.574 nan 8.270 nan 0.000 0.440 209 K N 1.072 121.457 120.400 -0.026 0.000 2.097 209 K HA -0.158 4.165 4.320 0.005 0.000 0.206 209 K C 2.147 178.690 176.600 -0.095 0.000 1.049 209 K CA 1.621 57.876 56.287 -0.053 0.000 0.933 209 K CB -0.001 32.469 32.500 -0.049 0.000 0.717 209 K HN 0.021 nan 8.250 nan 0.000 0.442 210 K N 0.444 120.779 120.400 -0.108 0.000 2.057 210 K HA -0.084 4.239 4.320 0.005 0.000 0.207 210 K C 1.643 178.046 176.600 -0.327 0.000 1.049 210 K CA 1.612 57.765 56.287 -0.224 0.000 0.931 210 K CB -0.438 31.951 32.500 -0.186 0.000 0.714 210 K HN 0.022 nan 8.250 nan 0.000 0.440 211 V N 1.310 121.117 119.914 -0.177 0.000 2.343 211 V HA -0.217 3.906 4.120 0.005 0.000 0.247 211 V C 2.371 178.407 176.094 -0.098 0.000 1.051 211 V CA 1.787 64.017 62.300 -0.117 0.000 1.036 211 V CB -0.473 31.386 31.823 0.060 0.000 0.654 211 V HN 0.266 nan 8.190 nan 0.000 0.451 212 L N -0.421 120.760 121.223 -0.070 0.000 2.046 212 L HA -0.209 4.134 4.340 0.005 0.000 0.208 212 L C 2.623 179.446 176.870 -0.079 0.000 1.077 212 L CA 1.620 56.430 54.840 -0.050 0.000 0.747 212 L CB -0.642 41.392 42.059 -0.041 0.000 0.896 212 L HN 0.259 nan 8.230 nan 0.000 0.432 213 K N 0.399 120.723 120.400 -0.127 0.000 2.063 213 K HA -0.213 4.110 4.320 0.005 0.000 0.208 213 K C 2.200 178.706 176.600 -0.156 0.000 1.048 213 K CA 1.340 57.541 56.287 -0.144 0.000 0.928 213 K CB -0.154 32.237 32.500 -0.181 0.000 0.713 213 K HN -0.081 nan 8.250 nan 0.000 0.442 214 R N -0.042 120.325 120.500 -0.221 0.000 2.115 214 R HA 0.093 4.436 4.340 0.005 0.000 0.230 214 R C 2.039 178.303 176.300 -0.060 0.000 1.111 214 R CA 1.521 57.505 56.100 -0.193 0.000 0.976 214 R CB -0.226 29.880 30.300 -0.324 0.000 0.870 214 R HN 0.260 nan 8.270 nan 0.000 0.445 215 M N -0.871 118.709 119.600 -0.034 0.000 2.117 215 M HA -0.165 4.318 4.480 0.005 0.000 0.262 215 M C 1.939 178.252 176.300 0.021 0.000 1.065 215 M CA 1.471 56.785 55.300 0.023 0.000 1.114 215 M CB -0.120 32.502 32.600 0.036 0.000 1.361 215 M HN -0.029 nan 8.290 nan 0.000 0.408 216 V N 0.150 120.067 119.914 0.004 0.000 2.515 216 V HA -0.219 3.904 4.120 0.005 0.000 0.250 216 V C 1.975 178.120 176.094 0.085 0.000 1.058 216 V CA 1.709 64.034 62.300 0.041 0.000 1.064 216 V CB -0.767 31.053 31.823 -0.005 0.000 0.675 216 V HN 0.479 nan 8.190 nan 0.000 0.461 217 E N 0.095 120.303 120.200 0.014 0.000 2.072 217 E HA -0.146 4.207 4.350 0.005 0.000 0.191 217 E C 2.251 178.868 176.600 0.027 0.000 0.985 217 E CA 1.063 57.474 56.400 0.018 0.000 0.801 217 E CB -0.157 29.525 29.700 -0.029 0.000 0.750 217 E HN 0.494 nan 8.360 nan 0.000 0.452 218 L N 0.556 121.792 121.223 0.022 0.000 2.083 218 L HA -0.172 4.171 4.340 0.005 0.000 0.209 218 L C 2.661 179.529 176.870 -0.003 0.000 1.083 218 L CA 0.857 55.722 54.840 0.043 0.000 0.752 218 L CB -0.263 41.847 42.059 0.085 0.000 0.899 218 L HN 0.256 nan 8.230 nan 0.000 0.433 219 M N -0.199 119.302 119.600 -0.164 0.000 2.108 219 M HA -0.168 4.315 4.480 0.005 0.000 0.261 219 M C 2.090 178.032 176.300 -0.596 0.000 1.066 219 M CA 2.262 57.118 55.300 -0.741 0.000 1.107 219 M CB -0.475 31.640 32.600 -0.807 0.000 1.356 219 M HN 0.233 nan 8.290 nan 0.000 0.406 220 G N -0.332 108.268 108.800 -0.334 0.000 2.432 220 G HA2 -0.201 3.762 3.960 0.005 0.000 0.219 220 G HA3 -0.201 3.762 3.960 0.005 0.000 0.219 220 G C 1.257 176.099 174.900 -0.096 0.000 1.135 220 G CA 0.975 45.940 45.100 -0.225 0.000 0.767 220 G HN 0.623 nan 8.290 nan 0.000 0.550 221 E N -0.034 120.145 120.200 -0.035 0.000 2.107 221 E HA -0.033 4.320 4.350 0.005 0.000 0.191 221 E C 2.631 179.258 176.600 0.045 0.000 0.982 221 E CA 0.634 57.042 56.400 0.015 0.000 0.809 221 E CB 0.013 29.735 29.700 0.036 0.000 0.756 221 E HN 0.396 nan 8.360 nan 0.000 0.459 222 R N 0.132 120.691 120.500 0.098 0.000 2.307 222 R HA 0.163 4.506 4.340 0.005 0.000 0.200 222 R C 1.053 177.508 176.300 0.259 0.000 0.893 222 R CA 0.186 56.408 56.100 0.203 0.000 1.042 222 R CB 0.446 30.938 30.300 0.320 0.000 1.059 222 R HN -0.068 nan 8.270 nan 0.000 0.530 223 G N 1.316 110.210 108.800 0.156 0.000 2.491 223 G HA2 0.080 4.043 3.960 0.005 0.000 0.242 223 G HA3 0.080 4.043 3.960 0.005 0.000 0.242 223 G C -1.159 173.764 174.900 0.038 0.000 1.266 223 G CA -0.099 45.070 45.100 0.115 0.000 0.844 223 G HN 0.017 nan 8.290 nan 0.000 0.571 224 D N 0.164 120.604 120.400 0.066 0.000 2.549 224 D HA 0.344 4.987 4.640 0.005 0.000 0.251 224 D C -0.250 176.033 176.300 -0.029 0.000 1.153 224 D CA -0.392 53.625 54.000 0.028 0.000 0.861 224 D CB 0.868 41.708 40.800 0.067 0.000 1.207 224 D HN 0.389 nan 8.370 nan 0.000 0.543 225 D N 2.723 123.056 120.400 -0.112 0.000 2.699 225 D HA -0.178 4.465 4.640 0.005 0.000 0.239 225 D C 1.289 177.418 176.300 -0.285 0.000 1.136 225 D CA 0.428 54.273 54.000 -0.259 0.000 0.668 225 D CB -0.602 39.887 40.800 -0.518 0.000 1.060 225 D HN 0.500 nan 8.370 nan 0.000 0.429 226 L N -0.331 120.776 121.223 -0.195 0.000 2.089 226 L HA -0.305 4.038 4.340 0.005 0.000 0.213 226 L C 2.484 179.241 176.870 -0.188 0.000 1.079 226 L CA 1.688 56.412 54.840 -0.194 0.000 0.758 226 L CB -0.394 41.503 42.059 -0.270 0.000 0.891 226 L HN 0.409 nan 8.230 nan 0.000 0.433 227 Q N -0.198 119.495 119.800 -0.178 0.000 2.230 227 Q HA -0.153 4.190 4.340 0.005 0.000 0.202 227 Q C 1.760 177.658 176.000 -0.172 0.000 0.963 227 Q CA 0.956 56.671 55.803 -0.147 0.000 0.866 227 Q CB 0.022 28.698 28.738 -0.103 0.000 0.931 227 Q HN 0.483 nan 8.270 nan 0.000 0.452 228 K N 0.380 120.613 120.400 -0.278 0.000 2.487 228 K HA 0.044 4.367 4.320 0.005 0.000 0.192 228 K C 0.295 176.796 176.600 -0.165 0.000 1.027 228 K CA 0.216 56.324 56.287 -0.298 0.000 1.054 228 K CB 0.313 32.431 32.500 -0.636 0.000 0.824 228 K HN 0.242 nan 8.250 nan 0.000 0.510 229 Q N 0.041 119.765 119.800 -0.127 0.000 2.241 229 Q HA 0.235 4.578 4.340 0.005 0.000 0.262 229 Q C -0.665 175.318 176.000 -0.029 0.000 1.014 229 Q CA -0.465 55.352 55.803 0.024 0.000 0.885 229 Q CB 1.965 30.733 28.738 0.050 0.000 1.311 229 Q HN -0.137 nan 8.270 nan 0.000 0.461 230 T N 2.062 116.634 114.554 0.029 0.000 2.753 230 T HA 0.337 4.690 4.350 0.005 0.000 0.297 230 T C -0.134 174.577 174.700 0.019 0.000 0.981 230 T CA -0.544 61.551 62.100 -0.007 0.000 0.956 230 T CB 0.180 69.084 68.868 0.061 0.000 0.936 230 T HN 0.258 nan 8.240 nan 0.000 0.463 231 I N 3.345 123.845 120.570 -0.117 0.000 2.441 231 I HA 0.345 4.518 4.170 0.005 0.000 0.287 231 I C 1.154 177.435 176.117 0.274 0.000 1.049 231 I CA -0.504 60.815 61.300 0.031 0.000 1.381 231 I CB 0.460 38.366 38.000 -0.157 0.000 1.409 231 I HN 0.612 nan 8.210 nan 0.000 0.523 232 G N 6.904 115.937 108.800 0.389 0.000 2.367 232 G HA2 0.716 4.679 3.960 0.005 0.000 0.314 232 G HA3 0.716 4.679 3.960 0.005 0.000 0.314 232 G C -0.610 174.633 174.900 0.572 0.000 1.130 232 G CA -0.424 44.995 45.100 0.531 0.000 0.864 232 G HN 0.521 nan 8.290 nan 0.000 0.486 233 I N 1.695 122.567 120.570 0.504 0.000 2.534 233 I HA 0.277 4.450 4.170 0.005 0.000 0.286 233 I C -0.136 176.194 176.117 0.355 0.000 1.094 233 I CA -0.637 60.878 61.300 0.358 0.000 1.055 233 I CB 2.278 40.435 38.000 0.261 0.000 1.225 233 I HN 0.591 nan 8.210 nan 0.000 0.435 234 S N 3.958 119.882 115.700 0.373 0.000 2.607 234 S HA 0.880 5.353 4.470 0.005 0.000 0.303 234 S C -0.913 173.797 174.600 0.184 0.000 1.086 234 S CA -0.703 57.645 58.200 0.246 0.000 0.995 234 S CB 1.971 65.366 63.200 0.325 0.000 1.084 234 S HN 0.775 nan 8.310 nan 0.000 0.507 235 H N -1.807 117.326 119.070 0.105 0.000 3.038 235 H HA 0.728 5.287 4.556 0.005 0.000 0.362 235 H C -0.908 174.408 175.328 -0.020 0.000 1.167 235 H CA -0.942 55.127 56.048 0.035 0.000 1.197 235 H CB 1.021 30.784 29.762 0.002 0.000 1.840 235 H HN 0.832 nan 8.280 nan 0.000 0.540 236 A N 2.669 125.462 122.820 -0.045 0.000 3.004 236 A HA 0.369 4.692 4.320 0.005 0.000 0.286 236 A C 0.031 177.209 177.584 -0.677 0.000 1.632 236 A CA 0.400 52.170 52.037 -0.445 0.000 1.339 236 A CB -1.322 17.378 19.000 -0.499 0.000 1.136 236 A HN 0.903 nan 8.150 nan 0.000 0.577 237 D N 0.587 120.865 120.400 -0.204 0.000 2.778 237 D HA -0.141 4.502 4.640 0.005 0.000 0.246 237 D C -0.460 175.831 176.300 -0.016 0.000 1.107 237 D CA 1.575 55.544 54.000 -0.053 0.000 0.732 237 D CB -0.873 39.795 40.800 -0.220 0.000 1.055 237 D HN 0.561 nan 8.370 nan 0.000 0.429 238 D N 0.567 121.012 120.400 0.075 0.000 3.453 238 D HA 0.035 4.678 4.640 0.005 0.000 0.312 238 D C 0.969 176.938 176.300 -0.552 0.000 1.349 238 D CA -0.192 53.708 54.000 -0.166 0.000 0.739 238 D CB -0.083 40.660 40.800 -0.096 0.000 1.312 238 D HN 0.458 nan 8.370 nan 0.000 0.628 239 E N 0.414 120.188 120.200 -0.711 0.000 2.219 239 E HA -0.220 4.133 4.350 0.005 0.000 0.198 239 E C 1.357 177.718 176.600 -0.400 0.000 0.998 239 E CA 0.992 56.910 56.400 -0.804 0.000 0.818 239 E CB 0.392 29.916 29.700 -0.294 0.000 0.741 239 E HN 0.501 nan 8.360 nan 0.000 0.477 240 E N -0.564 119.481 120.200 -0.259 0.000 2.031 240 E HA -0.160 4.193 4.350 0.005 0.000 0.193 240 E C 1.831 178.341 176.600 -0.151 0.000 0.994 240 E CA 1.834 58.138 56.400 -0.161 0.000 0.800 240 E CB 0.063 29.697 29.700 -0.110 0.000 0.752 240 E HN 0.226 nan 8.360 nan 0.000 0.447 241 T N 0.791 115.254 114.554 -0.151 0.000 2.777 241 T HA -0.098 4.255 4.350 0.005 0.000 0.266 241 T C 1.897 176.531 174.700 -0.108 0.000 1.040 241 T CA 1.111 63.148 62.100 -0.105 0.000 1.141 241 T CB -0.337 68.489 68.868 -0.070 0.000 0.868 241 T HN 0.313 nan 8.240 nan 0.000 0.444 242 A N 1.605 124.328 122.820 -0.161 0.000 1.892 242 A HA -0.091 4.231 4.320 0.005 0.000 0.218 242 A C 2.297 179.818 177.584 -0.105 0.000 1.188 242 A CA 1.514 53.493 52.037 -0.096 0.000 0.631 242 A CB -1.016 17.914 19.000 -0.116 0.000 0.822 242 A HN 0.490 nan 8.150 nan 0.000 0.447 243 L N -0.976 120.160 121.223 -0.145 0.000 2.141 243 L HA -0.174 4.169 4.340 0.005 0.000 0.209 243 L C 2.615 179.400 176.870 -0.141 0.000 1.094 243 L CA 1.631 56.382 54.840 -0.149 0.000 0.763 243 L CB -0.435 41.543 42.059 -0.134 0.000 0.908 243 L HN 0.650 nan 8.230 nan 0.000 0.437 244 E N 0.558 120.690 120.200 -0.114 0.000 2.072 244 E HA -0.265 4.088 4.350 0.005 0.000 0.191 244 E C 2.210 178.756 176.600 -0.090 0.000 0.985 244 E CA 1.071 57.415 56.400 -0.094 0.000 0.801 244 E CB 0.001 29.655 29.700 -0.077 0.000 0.750 244 E HN 0.297 nan 8.360 nan 0.000 0.452 245 L N 1.772 122.948 121.223 -0.080 0.000 2.056 245 L HA -0.139 4.204 4.340 0.005 0.000 0.207 245 L C 2.361 179.182 176.870 -0.080 0.000 1.078 245 L CA 1.988 56.796 54.840 -0.054 0.000 0.749 245 L CB -0.569 41.481 42.059 -0.015 0.000 0.901 245 L HN 0.036 nan 8.230 nan 0.000 0.433 246 K N -1.242 119.055 120.400 -0.172 0.000 2.063 246 K HA -0.244 4.079 4.320 0.005 0.000 0.208 246 K C 2.155 178.554 176.600 -0.335 0.000 1.048 246 K CA 1.515 57.551 56.287 -0.418 0.000 0.928 246 K CB -0.117 32.005 32.500 -0.630 0.000 0.713 246 K HN 0.370 nan 8.250 nan 0.000 0.442 247 Q N 0.618 120.292 119.800 -0.210 0.000 2.020 247 Q HA -0.144 4.199 4.340 0.005 0.000 0.202 247 Q C 2.148 178.103 176.000 -0.076 0.000 0.982 247 Q CA 1.960 57.684 55.803 -0.132 0.000 0.838 247 Q CB -0.284 28.391 28.738 -0.105 0.000 0.899 247 Q HN 0.438 nan 8.270 nan 0.000 0.423 248 M N -0.276 119.282 119.600 -0.069 0.000 2.144 248 M HA -0.214 4.269 4.480 0.005 0.000 0.260 248 M C 2.182 178.460 176.300 -0.036 0.000 1.067 248 M CA 1.361 56.626 55.300 -0.058 0.000 1.095 248 M CB -0.406 32.158 32.600 -0.059 0.000 1.365 248 M HN 0.152 nan 8.290 nan 0.000 0.406 249 I N -0.258 120.332 120.570 0.034 0.000 2.202 249 I HA -0.246 3.927 4.170 0.005 0.000 0.242 249 I C 2.255 178.484 176.117 0.188 0.000 1.091 249 I CA 1.379 62.778 61.300 0.165 0.000 1.368 249 I CB -0.521 37.692 38.000 0.356 0.000 1.058 249 I HN 0.332 nan 8.210 nan 0.000 0.410 250 E N 0.930 121.246 120.200 0.194 0.000 2.058 250 E HA -0.253 4.100 4.350 0.005 0.000 0.194 250 E C 2.024 178.663 176.600 0.064 0.000 0.997 250 E CA 1.516 58.024 56.400 0.180 0.000 0.801 250 E CB -0.083 29.687 29.700 0.116 0.000 0.746 250 E HN 0.567 nan 8.360 nan 0.000 0.450 251 E N -0.287 119.915 120.200 0.004 0.000 2.208 251 E HA -0.075 4.278 4.350 0.005 0.000 0.193 251 E C 1.792 178.343 176.600 -0.083 0.000 0.988 251 E CA 1.125 57.504 56.400 -0.036 0.000 0.828 251 E CB 0.123 29.793 29.700 -0.049 0.000 0.763 251 E HN 0.132 nan 8.360 nan 0.000 0.478 252 T N -0.385 114.080 114.554 -0.148 0.000 3.010 252 T HA 0.024 4.377 4.350 0.005 0.000 0.252 252 T C 1.291 175.747 174.700 -0.407 0.000 1.047 252 T CA 0.574 62.479 62.100 -0.324 0.000 1.140 252 T CB 0.108 68.668 68.868 -0.515 0.000 0.885 252 T HN 0.222 nan 8.240 nan 0.000 0.464 253 H N -0.431 118.628 119.070 -0.020 0.000 2.874 253 H HA 0.367 4.926 4.556 0.005 0.000 0.264 253 H C 1.874 177.185 175.328 -0.029 0.000 1.007 253 H CA 0.603 56.627 56.048 -0.039 0.000 1.207 253 H CB 0.680 30.401 29.762 -0.068 0.000 1.487 253 H HN 0.483 nan 8.280 nan 0.000 0.505 254 G N 1.192 110.044 108.800 0.088 0.000 2.157 254 G HA2 -0.297 3.666 3.960 0.005 0.000 0.248 254 G HA3 -0.297 3.666 3.960 0.005 0.000 0.248 254 G C 0.327 175.262 174.900 0.058 0.000 0.979 254 G CA 0.180 45.315 45.100 0.059 0.000 0.650 254 G HN 0.385 nan 8.290 nan 0.000 0.529 255 C N 1.408 120.751 119.300 0.072 0.000 2.648 255 C HA 0.518 4.981 4.460 0.005 0.000 0.419 255 C C 2.067 177.094 174.990 0.060 0.000 1.352 255 C CA 0.842 59.836 59.018 -0.040 0.000 1.816 255 C CB 0.348 27.961 27.740 -0.211 0.000 2.598 255 C HN 0.778 nan 8.230 nan 0.000 0.598 256 T N -0.257 114.292 114.554 -0.008 0.000 2.985 256 T HA 0.158 4.511 4.350 0.005 0.000 0.254 256 T C 0.485 175.246 174.700 0.101 0.000 1.021 256 T CA -0.072 62.099 62.100 0.118 0.000 0.957 256 T CB 0.147 69.059 68.868 0.073 0.000 1.047 256 T HN 0.701 nan 8.240 nan 0.000 0.511 257 R N 0.493 120.904 120.500 -0.149 0.000 2.338 257 R HA 0.697 5.040 4.340 0.005 0.000 0.317 257 R C -1.527 174.539 176.300 -0.389 0.000 0.968 257 R CA -0.516 55.519 56.100 -0.108 0.000 0.849 257 R CB 1.018 31.281 30.300 -0.061 0.000 1.128 257 R HN 0.206 nan 8.270 nan 0.000 0.448 258 F N 1.472 121.501 119.950 0.131 0.000 2.650 258 F HA 0.510 5.039 4.527 0.005 0.000 0.320 258 F C -0.838 175.103 175.800 0.234 0.000 1.091 258 F CA -0.958 57.139 58.000 0.162 0.000 0.962 258 F CB 1.809 40.876 39.000 0.110 0.000 1.363 258 F HN 0.323 nan 8.300 nan 0.000 0.482 259 F N 2.899 123.032 119.950 0.305 0.000 2.831 259 F HA 0.628 5.158 4.527 0.005 0.000 0.346 259 F C -2.018 173.906 175.800 0.206 0.000 1.224 259 F CA -0.593 57.522 58.000 0.191 0.000 1.048 259 F CB 0.658 39.724 39.000 0.109 0.000 1.339 259 F HN 0.181 nan 8.300 nan 0.000 0.514 260 L N 4.078 125.199 121.223 -0.171 0.000 2.334 260 L HA 0.771 5.114 4.340 0.005 0.000 0.275 260 L C -0.047 176.699 176.870 -0.207 0.000 1.036 260 L CA -0.252 54.564 54.840 -0.041 0.000 0.807 260 L CB 1.801 43.872 42.059 0.020 0.000 1.231 260 L HN 0.570 nan 8.230 nan 0.000 0.438 261 S N 0.380 116.055 115.700 -0.041 0.000 2.596 261 S HA 0.394 4.867 4.470 0.005 0.000 0.270 261 S C -1.792 172.675 174.600 -0.223 0.000 1.155 261 S CA -0.790 57.355 58.200 -0.091 0.000 0.827 261 S CB 1.414 64.651 63.200 0.062 0.000 1.130 261 S HN 0.639 nan 8.310 nan 0.000 0.467 262 D N 1.974 122.242 120.400 -0.221 0.000 2.256 262 D HA 0.352 4.995 4.640 0.005 0.000 0.250 262 D C -0.085 176.161 176.300 -0.090 0.000 1.093 262 D CA -0.186 53.630 54.000 -0.307 0.000 0.882 262 D CB 0.790 41.513 40.800 -0.129 0.000 1.185 262 D HN 0.529 nan 8.370 nan 0.000 0.437 263 I N 2.358 122.906 120.570 -0.037 0.000 2.618 263 I HA 0.054 4.227 4.170 0.005 0.000 0.284 263 I C 1.638 177.818 176.117 0.106 0.000 1.146 263 I CA -0.090 61.260 61.300 0.082 0.000 1.425 263 I CB 0.749 38.834 38.000 0.141 0.000 1.383 263 I HN 0.282 nan 8.210 nan 0.000 0.562 264 G N 3.866 112.690 108.800 0.040 0.000 2.712 264 G HA2 0.044 4.007 3.960 0.005 0.000 0.258 264 G HA3 0.044 4.007 3.960 0.005 0.000 0.258 264 G C 0.847 175.697 174.900 -0.082 0.000 1.241 264 G CA -0.389 44.704 45.100 -0.013 0.000 0.923 264 G HN 0.678 nan 8.290 nan 0.000 0.548 265 S N 0.327 115.942 115.700 -0.140 0.000 2.355 265 S HA -0.093 4.380 4.470 0.005 0.000 0.222 265 S C 2.828 177.351 174.600 -0.129 0.000 1.031 265 S CA 1.278 59.342 58.200 -0.226 0.000 0.993 265 S CB -0.494 62.583 63.200 -0.206 0.000 0.859 265 S HN 0.840 nan 8.310 nan 0.000 0.453 266 A N 1.688 124.462 122.820 -0.077 0.000 1.883 266 A HA -0.070 4.253 4.320 0.005 0.000 0.217 266 A C 2.112 179.698 177.584 0.002 0.000 1.186 266 A CA 1.382 53.396 52.037 -0.039 0.000 0.624 266 A CB -0.773 18.156 19.000 -0.119 0.000 0.822 266 A HN 0.479 nan 8.150 nan 0.000 0.444 267 I N -0.607 119.928 120.570 -0.058 0.000 2.353 267 I HA -0.132 4.041 4.170 0.005 0.000 0.248 267 I C 2.681 178.865 176.117 0.111 0.000 1.119 267 I CA 0.926 62.227 61.300 0.002 0.000 1.417 267 I CB -0.673 37.315 38.000 -0.020 0.000 1.078 267 I HN 0.410 nan 8.210 nan 0.000 0.421 268 G N 0.810 109.661 108.800 0.085 0.000 2.442 268 G HA2 -0.261 3.702 3.960 0.005 0.000 0.219 268 G HA3 -0.261 3.702 3.960 0.005 0.000 0.219 268 G C 1.874 176.834 174.900 0.100 0.000 1.141 268 G CA 0.853 46.059 45.100 0.178 0.000 0.763 268 G HN 0.481 nan 8.290 nan 0.000 0.554 269 A N 0.539 123.380 122.820 0.034 0.000 1.908 269 A HA -0.098 4.225 4.320 0.005 0.000 0.218 269 A C 2.152 179.757 177.584 0.034 0.000 1.181 269 A CA 2.164 54.205 52.037 0.008 0.000 0.627 269 A CB -0.576 18.447 19.000 0.039 0.000 0.818 269 A HN 0.484 nan 8.150 nan 0.000 0.445 270 H N -0.972 118.139 119.070 0.069 0.000 2.355 270 H HA 0.309 4.867 4.556 0.004 0.000 0.303 270 H C 2.452 177.888 175.328 0.178 0.000 1.061 270 H CA 1.264 57.391 56.048 0.132 0.000 1.368 270 H CB -0.341 29.497 29.762 0.127 0.000 1.412 270 H HN 0.474 nan 8.280 nan 0.000 0.523 271 A N 0.587 123.578 122.820 0.285 0.000 1.930 271 A HA 0.272 4.595 4.320 0.005 0.000 0.217 271 A C 1.344 179.064 177.584 0.227 0.000 1.175 271 A CA 1.133 53.325 52.037 0.257 0.000 0.627 271 A CB -0.866 18.244 19.000 0.183 0.000 0.815 271 A HN 0.650 nan 8.150 nan 0.000 0.443 272 G N -1.452 107.387 108.800 0.066 0.000 2.733 272 G HA2 -0.043 3.920 3.960 0.005 0.000 0.686 272 G HA3 -0.043 3.920 3.960 0.005 0.000 0.686 272 G C -2.811 172.040 174.900 -0.082 0.000 1.373 272 G CA -0.411 44.522 45.100 -0.278 0.000 0.838 272 G HN 0.429 nan 8.290 nan 0.000 0.588 273 P HA 0.320 nan 4.420 nan 0.000 0.267 273 P C 1.221 178.458 177.300 -0.106 0.000 1.200 273 P CA 1.891 64.837 63.100 -0.257 0.000 0.772 273 P CB 0.717 32.347 31.700 -0.118 0.000 0.855 274 G N 1.298 110.004 108.800 -0.156 0.000 2.213 274 G HA2 -0.207 3.756 3.960 0.005 0.000 0.236 274 G HA3 -0.207 3.756 3.960 0.005 0.000 0.236 274 G C 0.296 175.215 174.900 0.031 0.000 0.991 274 G CA 0.155 45.237 45.100 -0.029 0.000 0.629 274 G HN 0.662 nan 8.290 nan 0.000 0.517 275 T N 2.406 116.986 114.554 0.043 0.000 2.934 275 T HA 0.457 4.810 4.350 0.005 0.000 0.306 275 T C 0.286 175.066 174.700 0.133 0.000 1.042 275 T CA 0.541 62.720 62.100 0.131 0.000 1.145 275 T CB 1.066 70.022 68.868 0.147 0.000 0.982 275 T HN 0.275 nan 8.240 nan 0.000 0.544 276 I N 2.315 122.988 120.570 0.171 0.000 2.466 276 I HA 0.604 4.777 4.170 0.005 0.000 0.289 276 I C -0.023 176.194 176.117 0.167 0.000 1.026 276 I CA -0.912 60.480 61.300 0.154 0.000 1.078 276 I CB 1.312 39.376 38.000 0.107 0.000 1.249 276 I HN 0.707 nan 8.210 nan 0.000 0.429 277 A N 6.425 129.307 122.820 0.104 0.000 2.386 277 A HA 0.845 5.168 4.320 0.005 0.000 0.311 277 A C -1.557 175.804 177.584 -0.372 0.000 1.068 277 A CA -0.524 51.467 52.037 -0.077 0.000 0.743 277 A CB 2.158 21.109 19.000 -0.082 0.000 1.258 277 A HN 0.564 nan 8.150 nan 0.000 0.429 278 L N 1.727 122.640 121.223 -0.516 0.000 2.346 278 L HA 0.907 5.250 4.340 0.005 0.000 0.276 278 L C -1.806 174.702 176.870 -0.604 0.000 1.006 278 L CA -0.428 54.196 54.840 -0.361 0.000 0.817 278 L CB 1.090 43.163 42.059 0.023 0.000 1.272 278 L HN 0.538 nan 8.230 nan 0.000 0.421 279 F N 6.040 126.143 119.950 0.255 0.000 2.547 279 F HA 0.757 5.286 4.527 0.005 0.000 0.316 279 F C -0.458 175.451 175.800 0.181 0.000 1.121 279 F CA -0.702 57.340 58.000 0.072 0.000 0.911 279 F CB 1.617 40.598 39.000 -0.032 0.000 1.179 279 F HN 0.451 nan 8.300 nan 0.000 0.443 280 F N 0.289 120.290 119.950 0.084 0.000 2.773 280 F HA 0.759 5.290 4.527 0.006 0.000 0.314 280 F C -2.371 173.409 175.800 -0.034 0.000 1.160 280 F CA -1.467 56.543 58.000 0.018 0.000 0.920 280 F CB 0.754 39.749 39.000 -0.008 0.000 1.323 280 F HN 0.152 nan 8.300 nan 0.000 0.457 281 L N 2.359 123.610 121.223 0.047 0.000 2.334 281 L HA 0.368 4.711 4.340 0.005 0.000 0.277 281 L C 0.714 177.636 176.870 0.086 0.000 1.075 281 L CA -0.368 54.438 54.840 -0.057 0.000 0.804 281 L CB 1.155 43.187 42.059 -0.046 0.000 1.174 281 L HN 0.803 nan 8.230 nan 0.000 0.438 282 N N 0.945 119.660 118.700 0.024 0.000 2.336 282 N HA 0.041 4.784 4.740 0.005 0.000 0.189 282 N C -0.154 175.389 175.510 0.055 0.000 1.113 282 N CA 0.045 53.154 53.050 0.099 0.000 0.858 282 N CB 0.230 38.769 38.487 0.086 0.000 0.970 282 N HN 0.497 nan 8.380 nan 0.000 0.471 283 K N -0.162 120.232 120.400 -0.009 0.000 2.588 283 K HA 0.097 4.420 4.320 0.005 0.000 0.250 283 K C -1.848 174.728 176.600 -0.040 0.000 0.972 283 K CA -0.740 55.478 56.287 -0.114 0.000 0.821 283 K CB 0.846 33.058 32.500 -0.480 0.000 1.249 283 K HN -0.023 nan 8.250 nan 0.000 0.442 284 Y N 6.386 126.630 120.300 -0.093 0.000 2.573 284 Y HA 0.239 4.792 4.550 0.005 0.000 0.346 284 Y C -0.434 175.444 175.900 -0.036 0.000 1.198 284 Y CA -0.474 57.598 58.100 -0.047 0.000 1.627 284 Y CB -0.090 38.356 38.460 -0.023 0.000 1.457 284 Y HN 0.429 nan 8.280 nan 0.000 0.483 285 I N 5.576 125.941 120.570 -0.342 0.000 2.379 285 I HA 0.035 4.208 4.170 0.005 0.000 0.290 285 I C 0.214 175.980 176.117 -0.584 0.000 1.063 285 I CA -0.276 60.838 61.300 -0.310 0.000 1.351 285 I CB 0.646 38.607 38.000 -0.066 0.000 1.410 285 I HN 0.469 nan 8.210 nan 0.000 0.505 286 E N 7.856 127.691 120.200 -0.607 0.000 2.778 286 E HA 0.105 4.458 4.350 0.005 0.000 0.318 286 E C -0.128 176.313 176.600 -0.265 0.000 1.309 286 E CA 0.167 56.222 56.400 -0.576 0.000 1.419 286 E CB -0.579 28.958 29.700 -0.271 0.000 1.150 286 E HN 0.509 nan 8.360 nan 0.000 0.492 287 I N 0.000 120.432 120.570 -0.231 0.000 2.984 287 I HA 0.000 4.173 4.170 0.005 0.000 0.288 287 I CA 0.000 61.215 61.300 -0.141 0.000 1.566 287 I CB 0.000 37.899 38.000 -0.169 0.000 1.214 287 I HN 0.000 nan 8.210 nan 0.000 0.494