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 2os2_1_B DATA FIRST_RESID 7 DATA SEQUENCE TLNPSARIMT FYPTMEEFRN FSRYIAYIES QGAHRAGLAK VVPPKEWKPR DATA SEQUENCE ASYDDIDDLV IPAPIQQLVT GQSGLFTQYN IQKKAMTVRE FRKIANSDKY DATA SEQUENCE CTPRYSEFEE LERKYWKNLT FNPPIYGADV NGTLYEKHVD EWNIGRLRTI DATA SEQUENCE LDLVEKESGI TIEGVNTPYL YFGMWKTSFA WHTEDMDLYS INYLHFGEPK DATA SEQUENCE SWYSVPPEHG KRLERLAKGF FPGSAQSCEA FLRHKMTLIS PLMLKKYGIP DATA SEQUENCE FDKVTQEAGE FMITFPYGYH AGFNHGFNCA ESTNFATRRW IEYGKQAVLC DATA SEQUENCE SCRKDMVKIS MDVFVRKFQP ERYKLWKAGK DNTVIDHTLP TPEAAEFL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.695 174.700 -0.008 0.000 1.109 7 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 7 T CB 0.000 68.873 68.868 0.008 0.000 0.612 8 L N 3.347 124.563 121.223 -0.012 0.000 2.369 8 L HA 0.381 4.722 4.340 0.001 0.000 0.279 8 L C 0.566 177.399 176.870 -0.061 0.000 1.108 8 L CA -0.300 54.524 54.840 -0.026 0.000 0.852 8 L CB 0.566 42.617 42.059 -0.013 0.000 1.169 8 L HN 0.607 nan 8.230 nan 0.000 0.452 9 N N 3.263 121.930 118.700 -0.056 0.000 2.688 9 N HA -0.134 4.606 4.740 0.001 0.000 0.258 9 N C -1.691 173.781 175.510 -0.063 0.000 1.016 9 N CA 0.330 53.339 53.050 -0.070 0.000 0.747 9 N CB -0.169 38.254 38.487 -0.106 0.000 0.895 9 N HN 0.379 nan 8.380 nan 0.000 0.543 10 P HA -0.083 nan 4.420 nan 0.000 0.223 10 P C 1.113 178.407 177.300 -0.010 0.000 1.151 10 P CA 1.362 64.450 63.100 -0.021 0.000 0.787 10 P CB -0.237 31.458 31.700 -0.009 0.000 0.788 11 S N -0.245 115.445 115.700 -0.017 0.000 2.515 11 S HA 0.210 4.681 4.470 0.001 0.000 0.231 11 S C 1.413 176.007 174.600 -0.010 0.000 0.987 11 S CA 0.457 58.650 58.200 -0.012 0.000 0.936 11 S CB -1.220 61.968 63.200 -0.020 0.000 0.766 11 S HN 0.269 nan 8.310 nan 0.000 0.528 12 A N 0.696 123.500 122.820 -0.027 0.000 2.783 12 A HA -0.182 4.139 4.320 0.001 0.000 0.292 12 A C 0.446 178.018 177.584 -0.021 0.000 1.495 12 A CA 0.730 52.747 52.037 -0.034 0.000 0.787 12 A CB -1.674 17.334 19.000 0.014 0.000 1.017 12 A HN 0.454 nan 8.150 nan 0.000 0.516 13 R N -0.655 119.826 120.500 -0.032 0.000 2.500 13 R HA 0.547 4.888 4.340 0.001 0.000 0.275 13 R C 0.555 176.839 176.300 -0.027 0.000 1.051 13 R CA -0.969 55.116 56.100 -0.024 0.000 1.088 13 R CB 0.329 30.610 30.300 -0.032 0.000 1.063 13 R HN 0.528 nan 8.270 nan 0.000 0.511 14 I N 3.717 124.282 120.570 -0.008 0.000 2.662 14 I HA -0.076 4.094 4.170 0.001 0.000 0.285 14 I C 0.726 176.817 176.117 -0.042 0.000 1.161 14 I CA 0.864 62.160 61.300 -0.006 0.000 1.415 14 I CB 0.170 38.173 38.000 0.005 0.000 1.385 14 I HN 0.226 nan 8.210 nan 0.000 0.552 15 M N 5.524 125.101 119.600 -0.039 0.000 2.478 15 M HA 0.431 4.912 4.480 0.001 0.000 0.327 15 M C -0.220 175.947 176.300 -0.222 0.000 1.187 15 M CA -0.383 54.809 55.300 -0.180 0.000 1.022 15 M CB 1.839 34.285 32.600 -0.257 0.000 1.629 15 M HN 0.427 nan 8.290 nan 0.000 0.461 16 T N 1.616 115.919 114.554 -0.418 0.000 2.863 16 T HA 0.745 5.095 4.350 0.001 0.000 0.285 16 T C -1.181 173.187 174.700 -0.553 0.000 1.009 16 T CA -0.456 61.464 62.100 -0.300 0.000 0.989 16 T CB 0.891 69.678 68.868 -0.135 0.000 1.004 16 T HN 0.316 nan 8.240 nan 0.000 0.455 17 F N 1.063 120.983 119.950 -0.049 0.000 2.576 17 F HA 0.531 5.059 4.527 0.001 0.000 0.313 17 F C -0.832 174.871 175.800 -0.162 0.000 1.078 17 F CA -1.077 56.984 58.000 0.101 0.000 0.921 17 F CB 1.764 40.923 39.000 0.265 0.000 1.232 17 F HN 0.512 nan 8.300 nan 0.000 0.459 18 Y N 2.249 122.696 120.300 0.245 0.000 2.658 18 Y HA 0.332 4.883 4.550 0.001 0.000 0.362 18 Y C -2.305 173.597 175.900 0.005 0.000 1.017 18 Y CA -2.479 55.655 58.100 0.058 0.000 1.134 18 Y CB -0.038 38.434 38.460 0.020 0.000 1.144 18 Y HN 0.234 nan 8.280 nan 0.000 0.655 19 P HA 0.062 nan 4.420 nan 0.000 0.269 19 P C 0.369 177.553 177.300 -0.194 0.000 1.209 19 P CA -0.013 62.963 63.100 -0.206 0.000 0.776 19 P CB 1.159 32.421 31.700 -0.730 0.000 0.876 20 T N -0.781 113.706 114.554 -0.111 0.000 2.766 20 T HA 0.117 4.467 4.350 0.001 0.000 0.295 20 T C 1.279 175.914 174.700 -0.108 0.000 1.024 20 T CA -0.525 61.522 62.100 -0.088 0.000 1.018 20 T CB 0.356 69.204 68.868 -0.033 0.000 1.002 20 T HN 0.238 nan 8.240 nan 0.000 0.532 21 M N 0.345 119.907 119.600 -0.065 0.000 2.159 21 M HA -0.002 4.479 4.480 0.001 0.000 0.263 21 M C 2.095 178.424 176.300 0.047 0.000 1.063 21 M CA 1.713 57.011 55.300 -0.004 0.000 1.110 21 M CB -1.039 31.578 32.600 0.029 0.000 1.374 21 M HN 0.889 nan 8.290 nan 0.000 0.411 22 E N 0.010 120.224 120.200 0.024 0.000 2.106 22 E HA -0.160 4.191 4.350 0.001 0.000 0.192 22 E C 1.721 178.340 176.600 0.032 0.000 0.984 22 E CA 1.686 58.105 56.400 0.033 0.000 0.806 22 E CB -0.106 29.610 29.700 0.025 0.000 0.750 22 E HN 0.685 nan 8.360 nan 0.000 0.458 23 E N -0.934 119.269 120.200 0.004 0.000 2.158 23 E HA -0.107 4.244 4.350 0.001 0.000 0.191 23 E C 1.580 178.147 176.600 -0.055 0.000 0.982 23 E CA 0.540 56.941 56.400 0.002 0.000 0.823 23 E CB -0.180 29.503 29.700 -0.028 0.000 0.766 23 E HN 0.265 nan 8.360 nan 0.000 0.468 24 F N 1.948 121.699 119.950 -0.331 0.000 2.293 24 F HA -0.054 4.473 4.527 0.001 0.000 0.300 24 F C 2.046 177.803 175.800 -0.071 0.000 1.086 24 F CA 1.094 58.833 58.000 -0.434 0.000 1.375 24 F CB 0.103 38.731 39.000 -0.621 0.000 1.045 24 F HN -0.191 nan 8.300 nan 0.000 0.516 25 R N -0.249 120.261 120.500 0.017 0.000 2.091 25 R HA -0.177 4.164 4.340 0.001 0.000 0.238 25 R C 0.568 176.872 176.300 0.006 0.000 1.136 25 R CA 1.206 57.315 56.100 0.015 0.000 0.959 25 R CB -0.632 29.701 30.300 0.055 0.000 0.856 25 R HN 0.092 nan 8.270 nan 0.000 0.437 26 N N 0.786 119.503 118.700 0.028 0.000 2.469 26 N HA -0.046 4.694 4.740 0.001 0.000 0.239 26 N C 0.276 175.775 175.510 -0.019 0.000 1.053 26 N CA -0.073 52.983 53.050 0.010 0.000 0.937 26 N CB 0.482 38.986 38.487 0.028 0.000 1.163 26 N HN -0.037 nan 8.380 nan 0.000 0.509 27 F N 3.632 123.391 119.950 -0.318 0.000 2.046 27 F HA -0.239 4.289 4.527 0.001 0.000 0.297 27 F C 2.401 177.891 175.800 -0.516 0.000 1.123 27 F CA 2.298 59.891 58.000 -0.679 0.000 1.199 27 F CB -0.508 37.877 39.000 -1.024 0.000 0.972 27 F HN 0.573 nan 8.300 nan 0.000 0.474 28 S N 0.289 115.706 115.700 -0.472 0.000 2.402 28 S HA -0.231 4.239 4.470 0.001 0.000 0.229 28 S C 2.269 176.683 174.600 -0.311 0.000 1.021 28 S CA 1.098 59.010 58.200 -0.480 0.000 0.974 28 S CB -0.828 62.246 63.200 -0.209 0.000 0.800 28 S HN 0.581 nan 8.310 nan 0.000 0.484 29 R N -0.698 119.718 120.500 -0.140 0.000 2.115 29 R HA -0.038 4.302 4.340 0.001 0.000 0.226 29 R C 2.098 178.442 176.300 0.073 0.000 1.100 29 R CA 1.075 57.199 56.100 0.040 0.000 0.980 29 R CB -0.396 29.971 30.300 0.110 0.000 0.875 29 R HN 0.547 nan 8.270 nan 0.000 0.445 30 Y N 0.571 120.775 120.300 -0.160 0.000 2.395 30 Y HA -0.069 4.481 4.550 0.001 0.000 0.293 30 Y C 1.845 177.605 175.900 -0.233 0.000 1.123 30 Y CA 0.830 58.853 58.100 -0.129 0.000 1.227 30 Y CB 0.209 38.676 38.460 0.012 0.000 1.012 30 Y HN 0.014 nan 8.280 nan 0.000 0.552 31 I N -0.224 120.086 120.570 -0.433 0.000 2.252 31 I HA -0.227 3.943 4.170 0.001 0.000 0.245 31 I C 2.607 178.572 176.117 -0.254 0.000 1.102 31 I CA 1.379 62.423 61.300 -0.426 0.000 1.385 31 I CB -1.920 35.698 38.000 -0.636 0.000 1.064 31 I HN 0.243 nan 8.210 nan 0.000 0.414 32 A N 0.406 123.119 122.820 -0.179 0.000 1.908 32 A HA -0.295 4.026 4.320 0.001 0.000 0.218 32 A C 2.391 179.921 177.584 -0.089 0.000 1.181 32 A CA 1.748 53.762 52.037 -0.039 0.000 0.627 32 A CB -1.198 17.864 19.000 0.104 0.000 0.818 32 A HN 0.477 nan 8.150 nan 0.000 0.445 33 Y N 1.520 121.543 120.300 -0.461 0.000 2.097 33 Y HA -0.237 4.313 4.550 0.001 0.000 0.282 33 Y C 2.125 177.572 175.900 -0.755 0.000 1.152 33 Y CA 1.945 59.436 58.100 -1.016 0.000 1.136 33 Y CB -0.426 37.153 38.460 -1.469 0.000 0.975 33 Y HN 0.442 nan 8.280 nan 0.000 0.498 34 I N -1.715 118.220 120.570 -1.059 0.000 2.394 34 I HA -0.171 4.000 4.170 0.001 0.000 0.251 34 I C 1.792 177.599 176.117 -0.517 0.000 1.136 34 I CA 1.821 62.425 61.300 -1.159 0.000 1.425 34 I CB -0.615 36.620 38.000 -1.275 0.000 1.079 34 I HN 0.263 nan 8.210 nan 0.000 0.425 35 E N 1.908 121.949 120.200 -0.266 0.000 2.106 35 E HA -0.169 4.182 4.350 0.001 0.000 0.192 35 E C 2.437 179.005 176.600 -0.054 0.000 0.984 35 E CA 1.660 58.028 56.400 -0.053 0.000 0.806 35 E CB -0.102 29.502 29.700 -0.159 0.000 0.750 35 E HN 0.746 nan 8.360 nan 0.000 0.458 36 S N 0.876 116.471 115.700 -0.175 0.000 2.442 36 S HA -0.148 4.322 4.470 0.001 0.000 0.236 36 S C 1.753 176.266 174.600 -0.145 0.000 1.007 36 S CA 0.800 58.936 58.200 -0.107 0.000 0.965 36 S CB -0.021 63.154 63.200 -0.043 0.000 0.773 36 S HN 0.146 nan 8.310 nan 0.000 0.504 37 Q N 0.413 120.047 119.800 -0.277 0.000 2.360 37 Q HA 0.248 4.588 4.340 0.001 0.000 0.202 37 Q C 1.471 177.440 176.000 -0.051 0.000 0.915 37 Q CA 0.674 56.378 55.803 -0.164 0.000 0.943 37 Q CB 0.281 28.913 28.738 -0.177 0.000 1.064 37 Q HN 0.833 nan 8.270 nan 0.000 0.511 38 G N 0.375 109.151 108.800 -0.039 0.000 2.157 38 G HA2 -0.337 3.623 3.960 0.001 0.000 0.239 38 G HA3 -0.337 3.623 3.960 0.001 0.000 0.239 38 G C 1.024 175.740 174.900 -0.306 0.000 0.982 38 G CA 0.531 45.534 45.100 -0.163 0.000 0.650 38 G HN 0.450 nan 8.290 nan 0.000 0.527 39 A N 0.918 123.663 122.820 -0.124 0.000 1.940 39 A HA -0.091 4.230 4.320 0.001 0.000 0.219 39 A C 2.042 179.260 177.584 -0.611 0.000 1.176 39 A CA 2.314 54.267 52.037 -0.139 0.000 0.631 39 A CB -0.835 18.230 19.000 0.110 0.000 0.814 39 A HN 1.294 nan 8.150 nan 0.000 0.446 40 H N -0.771 117.725 119.070 -0.958 0.000 2.489 40 H HA -0.012 4.545 4.556 0.001 0.000 0.293 40 H C 1.817 176.779 175.328 -0.609 0.000 1.066 40 H CA 1.246 56.428 56.048 -1.444 0.000 1.305 40 H CB -0.481 28.773 29.762 -0.845 0.000 1.386 40 H HN 0.529 nan 8.280 nan 0.000 0.551 41 R N 0.698 120.732 120.500 -0.776 0.000 2.120 41 R HA 0.025 4.366 4.340 0.001 0.000 0.234 41 R C 2.518 178.703 176.300 -0.191 0.000 1.123 41 R CA 1.121 56.972 56.100 -0.416 0.000 0.975 41 R CB -0.115 29.958 30.300 -0.380 0.000 0.866 41 R HN 0.416 nan 8.270 nan 0.000 0.446 42 A N -0.222 122.490 122.820 -0.180 0.000 2.067 42 A HA 0.121 4.442 4.320 0.001 0.000 0.217 42 A C 1.718 179.329 177.584 0.045 0.000 1.156 42 A CA 1.243 53.259 52.037 -0.035 0.000 0.683 42 A CB -0.163 18.825 19.000 -0.020 0.000 0.808 42 A HN 0.470 nan 8.150 nan 0.000 0.455 43 G N -2.549 106.257 108.800 0.010 0.000 2.217 43 G HA2 -0.120 3.840 3.960 0.001 0.000 0.246 43 G HA3 -0.120 3.840 3.960 0.001 0.000 0.246 43 G C -0.034 175.076 174.900 0.349 0.000 0.990 43 G CA 0.509 45.712 45.100 0.172 0.000 0.627 43 G HN 1.426 nan 8.290 nan 0.000 0.522 44 L N -0.135 121.267 121.223 0.298 0.000 2.513 44 L HA 0.876 5.217 4.340 0.001 0.000 0.261 44 L C -0.600 176.411 176.870 0.235 0.000 0.945 44 L CA 0.047 55.016 54.840 0.216 0.000 0.848 44 L CB 1.787 43.871 42.059 0.042 0.000 1.334 44 L HN 1.316 nan 8.230 nan 0.000 0.407 45 A N 3.930 126.914 122.820 0.273 0.000 2.498 45 A HA 0.767 5.088 4.320 0.001 0.000 0.298 45 A C -1.521 176.132 177.584 0.116 0.000 1.075 45 A CA -0.732 51.472 52.037 0.277 0.000 0.714 45 A CB 1.701 21.035 19.000 0.556 0.000 1.299 45 A HN 0.680 nan 8.150 nan 0.000 0.407 46 K N 1.341 121.801 120.400 0.100 0.000 2.182 46 K HA 0.661 4.981 4.320 0.001 0.000 0.262 46 K C -1.626 175.063 176.600 0.149 0.000 0.957 46 K CA -0.387 55.923 56.287 0.039 0.000 0.842 46 K CB 1.516 33.971 32.500 -0.075 0.000 1.099 46 K HN 0.429 nan 8.250 nan 0.000 0.438 47 V N 4.617 124.630 119.914 0.165 0.000 2.407 47 V HA 0.238 4.359 4.120 0.001 0.000 0.291 47 V C -0.540 175.540 176.094 -0.024 0.000 1.018 47 V CA -1.001 61.370 62.300 0.119 0.000 0.842 47 V CB 1.627 33.561 31.823 0.185 0.000 0.996 47 V HN 0.536 nan 8.190 nan 0.000 0.426 48 V N 8.371 128.121 119.914 -0.274 0.000 2.385 48 V HA 0.311 4.431 4.120 0.001 0.000 0.269 48 V C -1.788 174.112 176.094 -0.324 0.000 1.043 48 V CA -1.502 60.627 62.300 -0.285 0.000 0.906 48 V CB 1.311 32.832 31.823 -0.504 0.000 0.995 48 V HN 0.713 nan 8.190 nan 0.000 0.467 49 P HA 0.261 nan 4.420 nan 0.000 0.274 49 P C -2.650 174.344 177.300 -0.510 0.000 1.237 49 P CA -1.777 60.855 63.100 -0.781 0.000 0.793 49 P CB -0.158 31.151 31.700 -0.651 0.000 0.977 50 P HA -0.005 nan 4.420 nan 0.000 0.265 50 P C 1.020 178.266 177.300 -0.090 0.000 1.187 50 P CA 0.362 63.284 63.100 -0.297 0.000 0.766 50 P CB 0.074 31.592 31.700 -0.304 0.000 0.820 51 K N 2.954 123.340 120.400 -0.023 0.000 2.152 51 K HA -0.214 4.106 4.320 0.001 0.000 0.206 51 K C 1.688 178.317 176.600 0.048 0.000 1.048 51 K CA 2.077 58.380 56.287 0.027 0.000 0.933 51 K CB -1.304 31.209 32.500 0.022 0.000 0.721 51 K HN 0.560 nan 8.250 nan 0.000 0.447 52 E N -1.426 118.800 120.200 0.045 0.000 2.204 52 E HA -0.013 4.338 4.350 0.001 0.000 0.194 52 E C 0.524 177.189 176.600 0.108 0.000 0.989 52 E CA 0.552 56.988 56.400 0.061 0.000 0.824 52 E CB -0.204 29.529 29.700 0.056 0.000 0.756 52 E HN 0.754 nan 8.360 nan 0.000 0.477 53 W N 2.620 123.877 121.300 -0.072 0.000 2.322 53 W HA 0.206 4.866 4.660 0.001 0.000 0.307 53 W C -0.363 176.152 176.519 -0.007 0.000 1.220 53 W CA -0.666 56.656 57.345 -0.038 0.000 1.210 53 W CB 0.580 29.975 29.460 -0.108 0.000 1.223 53 W HN -0.248 nan 8.180 nan 0.000 0.511 54 K N 6.639 126.661 120.400 -0.630 0.000 2.482 54 K HA 0.416 4.736 4.320 0.001 0.000 0.251 54 K C -2.468 173.499 176.600 -1.055 0.000 0.936 54 K CA -1.617 54.250 56.287 -0.700 0.000 0.791 54 K CB 2.581 34.919 32.500 -0.270 0.000 1.213 54 K HN 0.189 nan 8.250 nan 0.000 0.428 55 P HA 0.008 nan 4.420 nan 0.000 0.245 55 P C -0.572 176.466 177.300 -0.437 0.000 1.206 55 P CA 0.317 62.897 63.100 -0.866 0.000 0.781 55 P CB 0.486 31.482 31.700 -1.173 0.000 0.994 56 R N -1.400 118.881 120.500 -0.365 0.000 2.604 56 R HA 0.508 4.849 4.340 0.001 0.000 0.261 56 R C 0.492 176.600 176.300 -0.320 0.000 1.080 56 R CA -0.177 55.719 56.100 -0.341 0.000 0.917 56 R CB 1.146 31.135 30.300 -0.519 0.000 1.252 56 R HN -0.209 nan 8.270 nan 0.000 0.456 57 A N 1.620 124.290 122.820 -0.250 0.000 1.877 57 A HA -0.013 4.308 4.320 0.001 0.000 0.216 57 A C 0.577 178.044 177.584 -0.195 0.000 1.186 57 A CA 1.860 53.789 52.037 -0.179 0.000 0.620 57 A CB -0.168 18.759 19.000 -0.123 0.000 0.822 57 A HN 0.720 nan 8.150 nan 0.000 0.443 58 S N -3.958 111.569 115.700 -0.288 0.000 2.588 58 S HA 0.580 5.051 4.470 0.001 0.000 0.269 58 S C -0.752 173.603 174.600 -0.408 0.000 1.157 58 S CA -0.536 57.515 58.200 -0.248 0.000 0.824 58 S CB 0.341 63.482 63.200 -0.098 0.000 1.126 58 S HN 0.244 nan 8.310 nan 0.000 0.464 59 Y N 0.489 120.746 120.300 -0.071 0.000 2.681 59 Y HA 0.351 4.902 4.550 0.001 0.000 0.267 59 Y C 0.658 176.482 175.900 -0.127 0.000 1.166 59 Y CA -0.537 57.496 58.100 -0.112 0.000 1.209 59 Y CB 0.444 38.751 38.460 -0.255 0.000 1.161 59 Y HN 0.611 nan 8.280 nan 0.000 0.534 60 D N -0.029 120.371 120.400 -0.001 0.000 2.339 60 D HA -0.059 4.582 4.640 0.001 0.000 0.217 60 D C 0.748 177.047 176.300 -0.001 0.000 1.050 60 D CA 0.663 54.660 54.000 -0.005 0.000 0.856 60 D CB 0.160 40.953 40.800 -0.012 0.000 0.922 60 D HN 0.540 nan 8.370 nan 0.000 0.518 61 D N 0.124 120.524 120.400 0.001 0.000 2.479 61 D HA 0.001 4.642 4.640 0.001 0.000 0.218 61 D C 1.341 177.657 176.300 0.026 0.000 1.177 61 D CA -0.216 53.786 54.000 0.003 0.000 0.830 61 D CB -0.594 40.197 40.800 -0.015 0.000 1.014 61 D HN 0.338 nan 8.370 nan 0.000 0.503 62 I N -3.333 117.272 120.570 0.059 0.000 3.941 62 I HA 0.307 4.477 4.170 0.001 0.000 0.335 62 I C 0.247 176.406 176.117 0.069 0.000 1.402 62 I CA -0.327 61.028 61.300 0.092 0.000 1.112 62 I CB 0.400 38.515 38.000 0.193 0.000 1.043 62 I HN -0.396 nan 8.210 nan 0.000 0.395 63 D N 2.079 122.505 120.400 0.043 0.000 2.218 63 D HA -0.141 4.500 4.640 0.001 0.000 0.204 63 D C 1.108 177.406 176.300 -0.004 0.000 0.976 63 D CA 1.205 55.218 54.000 0.023 0.000 0.853 63 D CB -0.060 40.748 40.800 0.013 0.000 0.939 63 D HN 0.468 nan 8.370 nan 0.000 0.481 64 D N 0.017 120.416 120.400 -0.002 0.000 2.339 64 D HA 0.021 4.661 4.640 0.001 0.000 0.217 64 D C 0.612 176.899 176.300 -0.021 0.000 1.050 64 D CA -0.275 53.718 54.000 -0.012 0.000 0.856 64 D CB 0.048 40.845 40.800 -0.005 0.000 0.922 64 D HN 0.126 nan 8.370 nan 0.000 0.518 65 L N 1.587 122.795 121.223 -0.024 0.000 2.499 65 L HA 0.006 4.347 4.340 0.001 0.000 0.273 65 L C -0.301 176.515 176.870 -0.090 0.000 1.195 65 L CA 0.072 54.891 54.840 -0.035 0.000 0.882 65 L CB 0.805 42.862 42.059 -0.004 0.000 1.133 65 L HN -0.261 nan 8.230 nan 0.000 0.483 66 V N 7.303 127.178 119.914 -0.064 0.000 2.461 66 V HA 0.237 4.357 4.120 0.001 0.000 0.275 66 V C 0.482 176.516 176.094 -0.100 0.000 1.047 66 V CA -0.350 61.905 62.300 -0.074 0.000 0.955 66 V CB 0.954 32.751 31.823 -0.043 0.000 0.988 66 V HN 0.542 nan 8.190 nan 0.000 0.471 67 I N 8.520 129.006 120.570 -0.141 0.000 2.269 67 I HA 0.226 4.396 4.170 0.001 0.000 0.293 67 I C -1.201 174.861 176.117 -0.091 0.000 1.106 67 I CA -1.517 59.696 61.300 -0.146 0.000 1.248 67 I CB 1.316 39.182 38.000 -0.225 0.000 1.444 67 I HN 0.495 nan 8.210 nan 0.000 0.497 68 P HA -0.046 nan 4.420 nan 0.000 0.225 68 P C 0.425 177.695 177.300 -0.050 0.000 1.156 68 P CA 0.711 63.777 63.100 -0.057 0.000 0.787 68 P CB 0.495 32.163 31.700 -0.054 0.000 0.802 69 A N -0.143 122.637 122.820 -0.068 0.000 3.370 69 A HA 0.526 4.847 4.320 0.001 0.000 0.295 69 A C -2.800 174.755 177.584 -0.049 0.000 1.030 69 A CA -1.299 50.708 52.037 -0.051 0.000 0.883 69 A CB 0.079 19.042 19.000 -0.061 0.000 1.191 69 A HN -0.028 nan 8.150 nan 0.000 0.507 70 P HA 0.340 nan 4.420 nan 0.000 0.269 70 P C -0.214 177.116 177.300 0.051 0.000 1.209 70 P CA 0.120 63.235 63.100 0.026 0.000 0.776 70 P CB 0.625 32.381 31.700 0.093 0.000 0.876 71 I N -1.222 119.399 120.570 0.084 0.000 2.389 71 I HA 0.477 4.647 4.170 0.001 0.000 0.288 71 I C -0.307 175.889 176.117 0.131 0.000 0.999 71 I CA -1.206 60.150 61.300 0.093 0.000 1.129 71 I CB 1.737 39.782 38.000 0.075 0.000 1.288 71 I HN 0.199 nan 8.210 nan 0.000 0.444 72 Q N 5.316 125.179 119.800 0.105 0.000 2.296 72 Q HA 0.223 4.564 4.340 0.001 0.000 0.262 72 Q C -0.800 175.263 176.000 0.105 0.000 0.981 72 Q CA -0.213 55.650 55.803 0.100 0.000 0.905 72 Q CB 0.972 29.761 28.738 0.085 0.000 1.186 72 Q HN 0.675 nan 8.270 nan 0.000 0.399 73 Q N 4.283 124.142 119.800 0.097 0.000 2.503 73 Q HA 0.254 4.594 4.340 0.001 0.000 0.227 73 Q C -1.037 175.000 176.000 0.061 0.000 1.109 73 Q CA -0.306 55.548 55.803 0.086 0.000 0.922 73 Q CB 0.703 29.482 28.738 0.068 0.000 1.249 73 Q HN 0.549 nan 8.270 nan 0.000 0.530 74 L N 2.628 123.913 121.223 0.103 0.000 2.290 74 L HA 0.315 4.656 4.340 0.001 0.000 0.284 74 L C -0.485 176.475 176.870 0.149 0.000 1.078 74 L CA -0.372 54.531 54.840 0.104 0.000 0.815 74 L CB 1.130 43.251 42.059 0.104 0.000 1.162 74 L HN 0.251 nan 8.230 nan 0.000 0.435 75 V N 2.271 122.229 119.914 0.073 0.000 2.487 75 V HA 0.462 4.582 4.120 0.001 0.000 0.298 75 V C -0.057 176.112 176.094 0.125 0.000 1.028 75 V CA -0.554 61.792 62.300 0.078 0.000 0.860 75 V CB 1.887 33.637 31.823 -0.121 0.000 0.991 75 V HN 0.732 nan 8.190 nan 0.000 0.427 76 T N 3.182 117.889 114.554 0.254 0.000 2.807 76 T HA 0.860 5.210 4.350 0.001 0.000 0.279 76 T C -0.041 174.855 174.700 0.327 0.000 0.993 76 T CA 0.530 62.778 62.100 0.248 0.000 0.970 76 T CB 1.130 70.133 68.868 0.226 0.000 0.950 76 T HN 1.405 nan 8.240 nan 0.000 0.441 77 G N 3.077 112.049 108.800 0.286 0.000 2.343 77 G HA2 0.508 4.468 3.960 0.001 0.000 0.289 77 G HA3 0.508 4.468 3.960 0.001 0.000 0.289 77 G C -2.034 172.858 174.900 -0.014 0.000 1.295 77 G CA -0.358 44.805 45.100 0.105 0.000 0.869 77 G HN 0.973 nan 8.290 nan 0.000 0.522 78 Q N -2.192 117.375 119.800 -0.388 0.000 2.702 78 Q HA 0.628 4.968 4.340 0.001 0.000 0.289 78 Q C -0.217 175.529 176.000 -0.424 0.000 0.923 78 Q CA -0.310 55.338 55.803 -0.258 0.000 0.787 78 Q CB 1.071 29.747 28.738 -0.105 0.000 1.476 78 Q HN 1.748 nan 8.270 nan 0.000 0.402 79 S N -0.223 115.337 115.700 -0.233 0.000 3.682 79 S HA -0.148 4.322 4.470 0.001 0.000 0.354 79 S C 0.952 175.351 174.600 -0.336 0.000 1.034 79 S CA 1.575 59.641 58.200 -0.225 0.000 1.084 79 S CB -1.888 61.183 63.200 -0.216 0.000 0.903 79 S HN 1.911 nan 8.310 nan 0.000 0.470 80 G N -0.809 107.794 108.800 -0.330 0.000 2.184 80 G HA2 -0.294 3.666 3.960 0.001 0.000 0.264 80 G HA3 -0.294 3.666 3.960 0.001 0.000 0.264 80 G C -0.133 174.483 174.900 -0.473 0.000 0.975 80 G CA 0.409 45.343 45.100 -0.277 0.000 0.642 80 G HN 0.803 nan 8.290 nan 0.000 0.536 81 L N -0.119 120.549 121.223 -0.924 0.000 2.372 81 L HA 0.789 5.130 4.340 0.001 0.000 0.274 81 L C -0.507 175.928 176.870 -0.725 0.000 0.988 81 L CA -0.991 53.484 54.840 -0.608 0.000 0.833 81 L CB 1.250 42.934 42.059 -0.625 0.000 1.236 81 L HN 0.036 nan 8.230 nan 0.000 0.410 82 F N -0.097 120.017 119.950 0.274 0.000 2.613 82 F HA 0.625 5.152 4.527 0.001 0.000 0.314 82 F C 0.133 176.026 175.800 0.155 0.000 1.075 82 F CA -0.805 57.316 58.000 0.201 0.000 0.945 82 F CB 2.400 41.467 39.000 0.112 0.000 1.310 82 F HN 0.131 nan 8.300 nan 0.000 0.467 83 T N 1.052 115.776 114.554 0.284 0.000 2.792 83 T HA 0.315 4.666 4.350 0.001 0.000 0.280 83 T C -0.957 173.773 174.700 0.051 0.000 0.990 83 T CA -0.681 61.448 62.100 0.048 0.000 0.960 83 T CB 1.491 70.347 68.868 -0.020 0.000 0.939 83 T HN 0.547 nan 8.240 nan 0.000 0.439 84 Q N 2.498 122.265 119.800 -0.056 0.000 2.278 84 Q HA 0.393 4.734 4.340 0.001 0.000 0.257 84 Q C -1.554 174.354 176.000 -0.153 0.000 0.928 84 Q CA -0.615 55.178 55.803 -0.017 0.000 0.932 84 Q CB 0.639 29.381 28.738 0.008 0.000 1.221 84 Q HN 0.638 nan 8.270 nan 0.000 0.434 85 Y N 2.753 123.084 120.300 0.052 0.000 2.334 85 Y HA 0.329 4.880 4.550 0.001 0.000 0.336 85 Y C -0.246 175.684 175.900 0.049 0.000 0.960 85 Y CA -0.943 57.188 58.100 0.050 0.000 1.164 85 Y CB 1.312 39.800 38.460 0.046 0.000 1.155 85 Y HN 0.541 nan 8.280 nan 0.000 0.478 86 N N 5.207 124.000 118.700 0.154 0.000 2.485 86 N HA 0.331 5.071 4.740 0.001 0.000 0.243 86 N C -0.819 174.756 175.510 0.108 0.000 0.987 86 N CA -0.164 52.956 53.050 0.116 0.000 0.940 86 N CB 1.231 39.767 38.487 0.082 0.000 1.122 86 N HN 0.611 nan 8.380 nan 0.000 0.509 87 I N 1.585 122.218 120.570 0.104 0.000 2.312 87 I HA 0.094 4.265 4.170 0.001 0.000 0.291 87 I C 0.931 177.086 176.117 0.064 0.000 1.031 87 I CA -0.460 60.889 61.300 0.082 0.000 1.293 87 I CB 0.984 39.030 38.000 0.077 0.000 1.403 87 I HN 0.218 nan 8.210 nan 0.000 0.484 88 Q N 6.791 126.620 119.800 0.049 0.000 2.297 88 Q HA 0.132 4.473 4.340 0.001 0.000 0.267 88 Q C -0.678 175.343 176.000 0.036 0.000 1.006 88 Q CA -0.063 55.761 55.803 0.035 0.000 0.896 88 Q CB 0.751 29.502 28.738 0.021 0.000 1.186 88 Q HN 0.422 nan 8.270 nan 0.000 0.392 89 K N 1.862 122.285 120.400 0.038 0.000 2.245 89 K HA 0.430 4.750 4.320 0.001 0.000 0.234 89 K C -0.235 176.381 176.600 0.027 0.000 1.021 89 K CA -0.569 55.740 56.287 0.038 0.000 0.898 89 K CB 0.437 32.968 32.500 0.051 0.000 1.163 89 K HN 0.532 nan 8.250 nan 0.000 0.459 90 K N 0.596 121.011 120.400 0.025 0.000 2.355 90 K HA 0.383 4.703 4.320 0.001 0.000 0.270 90 K C 0.372 176.981 176.600 0.015 0.000 1.003 90 K CA 0.475 56.772 56.287 0.017 0.000 0.957 90 K CB -0.321 32.189 32.500 0.017 0.000 0.939 90 K HN 0.706 nan 8.250 nan 0.000 0.482 91 A N 1.604 124.426 122.820 0.003 0.000 2.586 91 A HA 0.484 4.805 4.320 0.001 0.000 0.231 91 A C 0.521 178.106 177.584 0.002 0.000 1.055 91 A CA 1.042 53.076 52.037 -0.006 0.000 0.756 91 A CB -0.613 18.378 19.000 -0.014 0.000 0.988 91 A HN 1.618 nan 8.150 nan 0.000 0.509 92 M N 0.756 120.353 119.600 -0.005 0.000 2.603 92 M HA 0.623 5.104 4.480 0.001 0.000 0.275 92 M C -0.287 175.998 176.300 -0.026 0.000 1.226 92 M CA -0.317 54.987 55.300 0.007 0.000 0.870 92 M CB 1.677 34.309 32.600 0.053 0.000 1.716 92 M HN 0.773 nan 8.290 nan 0.000 0.482 93 T N -0.825 113.716 114.554 -0.022 0.000 2.824 93 T HA 0.446 4.796 4.350 0.001 0.000 0.277 93 T C 0.967 175.626 174.700 -0.067 0.000 0.975 93 T CA -0.670 61.396 62.100 -0.056 0.000 0.966 93 T CB 1.279 70.125 68.868 -0.035 0.000 1.054 93 T HN 0.530 nan 8.240 nan 0.000 0.533 94 V N 0.872 120.702 119.914 -0.139 0.000 2.407 94 V HA -0.106 4.015 4.120 0.001 0.000 0.248 94 V C 3.034 179.148 176.094 0.033 0.000 1.055 94 V CA 1.986 64.209 62.300 -0.128 0.000 1.049 94 V CB -0.965 30.745 31.823 -0.189 0.000 0.662 94 V HN 0.886 nan 8.190 nan 0.000 0.455 95 R N 0.040 120.541 120.500 0.001 0.000 2.073 95 R HA -0.202 4.138 4.340 0.001 0.000 0.234 95 R C 2.317 178.603 176.300 -0.023 0.000 1.134 95 R CA 2.061 58.152 56.100 -0.015 0.000 0.952 95 R CB -0.215 30.075 30.300 -0.017 0.000 0.850 95 R HN 0.617 nan 8.270 nan 0.000 0.433 96 E N -0.647 119.553 120.200 -0.000 0.000 2.110 96 E HA -0.222 4.128 4.350 0.001 0.000 0.193 96 E C 1.719 178.325 176.600 0.009 0.000 0.988 96 E CA 1.392 57.793 56.400 0.001 0.000 0.804 96 E CB -0.183 29.526 29.700 0.014 0.000 0.745 96 E HN 0.321 nan 8.360 nan 0.000 0.458 97 F N 1.508 121.411 119.950 -0.079 0.000 2.128 97 F HA -0.087 4.441 4.527 0.001 0.000 0.295 97 F C 2.467 178.217 175.800 -0.084 0.000 1.100 97 F CA 1.274 59.244 58.000 -0.050 0.000 1.260 97 F CB 0.052 39.044 39.000 -0.014 0.000 1.009 97 F HN -0.231 nan 8.300 nan 0.000 0.476 98 R N 0.635 121.085 120.500 -0.083 0.000 2.105 98 R HA -0.173 4.168 4.340 0.001 0.000 0.239 98 R C 2.218 178.283 176.300 -0.392 0.000 1.135 98 R CA 1.414 57.167 56.100 -0.577 0.000 0.967 98 R CB -0.175 29.677 30.300 -0.747 0.000 0.861 98 R HN 0.177 nan 8.270 nan 0.000 0.442 99 K N 0.485 120.748 120.400 -0.227 0.000 2.057 99 K HA -0.107 4.214 4.320 0.001 0.000 0.206 99 K C 2.125 178.650 176.600 -0.124 0.000 1.050 99 K CA 1.231 57.431 56.287 -0.145 0.000 0.935 99 K CB -0.222 32.226 32.500 -0.086 0.000 0.715 99 K HN 0.309 nan 8.250 nan 0.000 0.439 100 I N 0.923 121.389 120.570 -0.174 0.000 2.226 100 I HA -0.260 3.910 4.170 0.001 0.000 0.245 100 I C 2.489 178.511 176.117 -0.158 0.000 1.100 100 I CA 1.067 62.273 61.300 -0.156 0.000 1.374 100 I CB -0.452 37.362 38.000 -0.309 0.000 1.057 100 I HN 0.057 nan 8.210 nan 0.000 0.413 101 A N 1.006 123.625 122.820 -0.334 0.000 1.883 101 A HA -0.208 4.112 4.320 0.001 0.000 0.217 101 A C 1.928 179.532 177.584 0.034 0.000 1.186 101 A CA 1.959 53.897 52.037 -0.166 0.000 0.624 101 A CB -0.559 18.373 19.000 -0.114 0.000 0.822 101 A HN 0.420 nan 8.150 nan 0.000 0.444 102 N N 0.201 118.880 118.700 -0.034 0.000 2.398 102 N HA 0.020 4.761 4.740 0.001 0.000 0.188 102 N C 0.622 176.154 175.510 0.036 0.000 1.122 102 N CA 0.725 53.785 53.050 0.016 0.000 0.866 102 N CB -0.122 38.339 38.487 -0.044 0.000 0.970 102 N HN 0.604 nan 8.380 nan 0.000 0.462 103 S N 0.115 115.847 115.700 0.052 0.000 2.589 103 S HA 0.102 4.572 4.470 0.001 0.000 0.265 103 S C 0.847 175.484 174.600 0.061 0.000 1.342 103 S CA -0.443 57.791 58.200 0.057 0.000 1.005 103 S CB 1.158 64.408 63.200 0.084 0.000 0.909 103 S HN -0.022 nan 8.310 nan 0.000 0.555 104 D N 0.763 121.176 120.400 0.023 0.000 2.149 104 D HA -0.111 4.529 4.640 0.001 0.000 0.198 104 D C 1.737 178.025 176.300 -0.020 0.000 0.990 104 D CA 1.367 55.369 54.000 0.003 0.000 0.839 104 D CB -0.275 40.517 40.800 -0.012 0.000 0.948 104 D HN 0.736 nan 8.370 nan 0.000 0.460 105 K N -0.586 119.771 120.400 -0.072 0.000 2.103 105 K HA -0.162 4.159 4.320 0.001 0.000 0.207 105 K C 1.164 177.592 176.600 -0.287 0.000 1.048 105 K CA 1.223 57.364 56.287 -0.244 0.000 0.930 105 K CB 0.006 32.254 32.500 -0.419 0.000 0.716 105 K HN 0.259 nan 8.250 nan 0.000 0.444 106 Y N -0.476 119.863 120.300 0.066 0.000 2.453 106 Y HA 0.126 4.677 4.550 0.001 0.000 0.247 106 Y C 0.915 176.932 175.900 0.196 0.000 1.124 106 Y CA -0.921 57.251 58.100 0.120 0.000 1.243 106 Y CB 0.297 38.784 38.460 0.045 0.000 1.213 106 Y HN 0.168 nan 8.280 nan 0.000 0.523 107 C N 0.504 119.953 119.300 0.249 0.000 2.639 107 C HA 0.375 4.836 4.460 0.001 0.000 0.360 107 C C 1.053 176.092 174.990 0.083 0.000 1.351 107 C CA -0.734 58.397 59.018 0.188 0.000 2.408 107 C CB 0.057 27.859 27.740 0.102 0.000 2.517 107 C HN 0.312 nan 8.230 nan 0.000 0.696 108 T N 4.117 118.664 114.554 -0.012 0.000 2.902 108 T HA 0.312 4.662 4.350 0.001 0.000 0.301 108 T C -1.664 172.814 174.700 -0.371 0.000 1.012 108 T CA 0.053 61.924 62.100 -0.381 0.000 1.151 108 T CB -0.208 68.589 68.868 -0.118 0.000 0.946 108 T HN 0.784 nan 8.240 nan 0.000 0.542 109 P HA 0.318 nan 4.420 nan 0.000 0.272 109 P C 0.083 177.324 177.300 -0.098 0.000 1.240 109 P CA -0.532 62.397 63.100 -0.286 0.000 0.791 109 P CB 0.415 31.928 31.700 -0.312 0.000 0.978 110 R N 0.838 121.323 120.500 -0.025 0.000 2.543 110 R HA 0.443 4.783 4.340 0.001 0.000 0.277 110 R C -0.036 176.336 176.300 0.120 0.000 1.074 110 R CA 0.276 56.392 56.100 0.027 0.000 1.076 110 R CB -0.797 29.498 30.300 -0.009 0.000 0.993 110 R HN 0.856 nan 8.270 nan 0.000 0.459 111 Y N -2.065 118.195 120.300 -0.067 0.000 2.662 111 Y HA 0.533 5.084 4.550 0.001 0.000 0.334 111 Y C 0.669 176.566 175.900 -0.006 0.000 1.185 111 Y CA -0.279 57.792 58.100 -0.047 0.000 1.074 111 Y CB 0.980 39.391 38.460 -0.082 0.000 1.330 111 Y HN 0.519 nan 8.280 nan 0.000 0.458 112 S N 0.767 116.455 115.700 -0.019 0.000 2.346 112 S HA 0.194 4.665 4.470 0.001 0.000 0.204 112 S C -0.071 174.549 174.600 0.034 0.000 1.008 112 S CA 0.884 59.042 58.200 -0.070 0.000 0.925 112 S CB -0.267 62.942 63.200 0.015 0.000 0.903 112 S HN 0.688 nan 8.310 nan 0.000 0.537 113 E N 0.675 121.005 120.200 0.217 0.000 2.283 113 E HA 0.333 4.684 4.350 0.001 0.000 0.267 113 E C 0.369 177.252 176.600 0.470 0.000 1.045 113 E CA -0.158 56.418 56.400 0.293 0.000 0.884 113 E CB 0.734 30.559 29.700 0.209 0.000 1.106 113 E HN 0.509 nan 8.360 nan 0.000 0.408 114 F N 1.024 121.173 119.950 0.333 0.000 2.161 114 F HA -0.163 4.364 4.527 0.001 0.000 0.300 114 F C 1.772 177.685 175.800 0.189 0.000 1.089 114 F CA 2.006 60.163 58.000 0.262 0.000 1.282 114 F CB 0.015 39.163 39.000 0.246 0.000 1.010 114 F HN 0.464 nan 8.300 nan 0.000 0.485 115 E N 0.646 120.827 120.200 -0.032 0.000 2.160 115 E HA -0.241 4.109 4.350 0.001 0.000 0.195 115 E C 2.103 178.628 176.600 -0.124 0.000 0.991 115 E CA 1.482 57.800 56.400 -0.135 0.000 0.810 115 E CB -0.420 29.334 29.700 0.091 0.000 0.742 115 E HN 0.689 nan 8.360 nan 0.000 0.466 116 E N -0.048 120.140 120.200 -0.020 0.000 2.047 116 E HA -0.187 4.163 4.350 0.001 0.000 0.191 116 E C 1.944 178.484 176.600 -0.100 0.000 0.987 116 E CA 0.772 57.178 56.400 0.010 0.000 0.799 116 E CB -0.075 29.699 29.700 0.123 0.000 0.752 116 E HN 0.188 nan 8.360 nan 0.000 0.449 117 L N 1.703 122.757 121.223 -0.281 0.000 2.083 117 L HA -0.167 4.174 4.340 0.001 0.000 0.209 117 L C 2.290 179.016 176.870 -0.240 0.000 1.083 117 L CA 1.996 56.555 54.840 -0.468 0.000 0.752 117 L CB -0.433 41.024 42.059 -1.002 0.000 0.899 117 L HN 0.222 nan 8.230 nan 0.000 0.433 118 E N -0.682 119.304 120.200 -0.357 0.000 2.085 118 E HA -0.278 4.073 4.350 0.001 0.000 0.194 118 E C 2.328 178.986 176.600 0.097 0.000 0.994 118 E CA 1.341 57.657 56.400 -0.140 0.000 0.801 118 E CB -0.064 29.453 29.700 -0.306 0.000 0.743 118 E HN 0.465 nan 8.360 nan 0.000 0.453 119 R N 0.199 120.734 120.500 0.058 0.000 2.081 119 R HA -0.094 4.247 4.340 0.001 0.000 0.235 119 R C 2.489 178.846 176.300 0.095 0.000 1.131 119 R CA 1.486 57.660 56.100 0.123 0.000 0.960 119 R CB -0.108 30.237 30.300 0.076 0.000 0.856 119 R HN 0.108 nan 8.270 nan 0.000 0.436 120 K N -0.343 120.088 120.400 0.053 0.000 2.097 120 K HA -0.211 4.109 4.320 0.001 0.000 0.206 120 K C 1.974 178.627 176.600 0.088 0.000 1.049 120 K CA 1.483 57.821 56.287 0.085 0.000 0.933 120 K CB -0.281 32.255 32.500 0.059 0.000 0.717 120 K HN 0.175 nan 8.250 nan 0.000 0.442 121 Y N 0.088 120.311 120.300 -0.128 0.000 2.097 121 Y HA -0.267 4.284 4.550 0.001 0.000 0.282 121 Y C 1.650 177.129 175.900 -0.701 0.000 1.152 121 Y CA 1.637 59.354 58.100 -0.637 0.000 1.136 121 Y CB -0.480 37.138 38.460 -1.403 0.000 0.975 121 Y HN 0.087 nan 8.280 nan 0.000 0.498 122 W N 0.835 121.910 121.300 -0.376 0.000 2.519 122 W HA -0.031 4.629 4.660 0.001 0.000 0.266 122 W C 2.521 178.839 176.519 -0.336 0.000 1.253 122 W CA 1.129 58.240 57.345 -0.391 0.000 1.274 122 W CB -0.036 29.367 29.460 -0.096 0.000 1.114 122 W HN -0.001 nan 8.180 nan 0.000 0.596 123 K N 0.092 120.452 120.400 -0.068 0.000 2.211 123 K HA -0.027 4.294 4.320 0.001 0.000 0.201 123 K C 1.057 177.552 176.600 -0.175 0.000 1.052 123 K CA 0.945 57.211 56.287 -0.035 0.000 0.973 123 K CB -0.038 32.500 32.500 0.065 0.000 0.766 123 K HN 0.048 nan 8.250 nan 0.000 0.466 124 N N 1.002 119.539 118.700 -0.273 0.000 2.187 124 N HA -0.032 4.708 4.740 0.001 0.000 0.212 124 N C 1.217 176.375 175.510 -0.586 0.000 1.152 124 N CA 0.021 52.917 53.050 -0.257 0.000 0.872 124 N CB 0.588 39.130 38.487 0.091 0.000 1.025 124 N HN 0.069 nan 8.380 nan 0.000 0.514 125 L N 1.846 122.554 121.223 -0.858 0.000 2.089 125 L HA -0.170 4.171 4.340 0.001 0.000 0.213 125 L C 2.168 178.598 176.870 -0.734 0.000 1.079 125 L CA 1.897 56.122 54.840 -1.024 0.000 0.758 125 L CB -0.965 40.277 42.059 -1.361 0.000 0.891 125 L HN 0.229 nan 8.230 nan 0.000 0.433 126 T N -4.105 109.983 114.554 -0.776 0.000 3.086 126 T HA 0.161 4.512 4.350 0.001 0.000 0.250 126 T C 0.500 175.017 174.700 -0.305 0.000 1.074 126 T CA -0.363 61.431 62.100 -0.511 0.000 0.988 126 T CB -0.635 67.979 68.868 -0.423 0.000 0.988 126 T HN 0.112 nan 8.240 nan 0.000 0.530 127 F N 1.507 121.383 119.950 -0.123 0.000 2.470 127 F HA 0.498 5.026 4.527 0.001 0.000 0.329 127 F C 0.803 176.560 175.800 -0.071 0.000 1.072 127 F CA -1.333 56.622 58.000 -0.075 0.000 0.989 127 F CB 0.673 39.637 39.000 -0.061 0.000 1.193 127 F HN -0.040 nan 8.300 nan 0.000 0.481 128 N N 1.836 120.632 118.700 0.160 0.000 2.642 128 N HA -0.139 4.601 4.740 0.001 0.000 0.269 128 N C -2.688 172.884 175.510 0.103 0.000 1.073 128 N CA -0.321 52.777 53.050 0.080 0.000 0.748 128 N CB -0.719 37.789 38.487 0.035 0.000 0.894 128 N HN 0.134 nan 8.380 nan 0.000 0.548 129 P HA 0.122 nan 4.420 nan 0.000 0.260 129 P C -2.462 174.943 177.300 0.174 0.000 1.185 129 P CA -0.558 62.594 63.100 0.086 0.000 0.763 129 P CB 0.334 32.080 31.700 0.077 0.000 0.776 130 P HA 0.370 nan 4.420 nan 0.000 0.279 130 P C -0.353 176.953 177.300 0.009 0.000 1.276 130 P CA -0.501 62.630 63.100 0.052 0.000 0.801 130 P CB 1.034 32.723 31.700 -0.019 0.000 1.127 131 I N 0.429 120.963 120.570 -0.061 0.000 2.378 131 I HA 0.253 4.424 4.170 0.001 0.000 0.291 131 I C -0.423 175.934 176.117 0.401 0.000 0.992 131 I CA -0.785 60.587 61.300 0.121 0.000 1.154 131 I CB 0.982 39.006 38.000 0.040 0.000 1.315 131 I HN 0.241 nan 8.210 nan 0.000 0.448 132 Y N 4.726 125.167 120.300 0.236 0.000 2.328 132 Y HA 0.507 5.058 4.550 0.001 0.000 0.337 132 Y C 0.647 176.601 175.900 0.090 0.000 0.966 132 Y CA -2.056 56.176 58.100 0.221 0.000 1.136 132 Y CB 1.891 40.436 38.460 0.140 0.000 1.170 132 Y HN 0.605 nan 8.280 nan 0.000 0.470 133 G N 5.027 113.873 108.800 0.078 0.000 3.316 133 G HA2 0.437 4.398 3.960 0.001 0.000 0.255 133 G HA3 0.437 4.398 3.960 0.001 0.000 0.255 133 G C -0.070 174.676 174.900 -0.257 0.000 0.880 133 G CA 0.059 45.017 45.100 -0.237 0.000 1.956 133 G HN 0.774 nan 8.290 nan 0.000 0.634 134 A N 1.160 123.731 122.820 -0.415 0.000 2.302 134 A HA 0.574 4.895 4.320 0.001 0.000 0.285 134 A C 0.737 177.904 177.584 -0.696 0.000 1.105 134 A CA -0.381 51.246 52.037 -0.683 0.000 0.816 134 A CB 0.421 19.013 19.000 -0.680 0.000 1.067 134 A HN 0.591 nan 8.150 nan 0.000 0.489 135 D N -0.152 119.564 120.400 -1.140 0.000 2.723 135 D HA -0.128 4.513 4.640 0.001 0.000 0.236 135 D C -0.518 175.053 176.300 -1.216 0.000 1.138 135 D CA 0.934 54.154 54.000 -1.300 0.000 0.676 135 D CB -1.491 38.852 40.800 -0.762 0.000 1.069 135 D HN 0.273 nan 8.370 nan 0.000 0.430 136 V N 1.578 120.969 119.914 -0.871 0.000 2.406 136 V HA 0.084 4.205 4.120 0.001 0.000 0.272 136 V C 0.936 176.851 176.094 -0.298 0.000 1.043 136 V CA -0.751 61.281 62.300 -0.445 0.000 0.915 136 V CB 1.371 33.087 31.823 -0.179 0.000 0.988 136 V HN 0.130 nan 8.190 nan 0.000 0.466 137 N N 4.405 123.014 118.700 -0.151 0.000 2.411 137 N HA 0.381 5.121 4.740 0.001 0.000 0.265 137 N C 0.393 175.934 175.510 0.051 0.000 1.266 137 N CA 0.933 54.019 53.050 0.060 0.000 0.889 137 N CB 1.213 39.740 38.487 0.067 0.000 1.069 137 N HN 1.047 nan 8.380 nan 0.000 0.476 138 G N -0.045 108.808 108.800 0.090 0.000 2.339 138 G HA2 0.200 4.160 3.960 0.001 0.000 0.302 138 G HA3 0.200 4.160 3.960 0.001 0.000 0.302 138 G C -1.519 173.446 174.900 0.109 0.000 1.425 138 G CA -0.733 44.417 45.100 0.083 0.000 0.899 138 G HN 0.454 nan 8.290 nan 0.000 0.619 139 T N -0.404 114.222 114.554 0.120 0.000 2.893 139 T HA 0.596 4.946 4.350 0.001 0.000 0.293 139 T C 0.584 175.386 174.700 0.171 0.000 1.027 139 T CA -0.594 61.620 62.100 0.189 0.000 0.988 139 T CB 1.290 70.262 68.868 0.173 0.000 1.043 139 T HN 0.576 nan 8.240 nan 0.000 0.461 140 L N 3.349 124.678 121.223 0.176 0.000 2.700 140 L HA 0.366 4.707 4.340 0.001 0.000 0.234 140 L C -0.329 176.586 176.870 0.074 0.000 1.156 140 L CA -0.364 54.485 54.840 0.016 0.000 0.946 140 L CB -0.083 41.825 42.059 -0.250 0.000 1.216 140 L HN 0.613 nan 8.230 nan 0.000 0.493 141 Y N 1.321 121.689 120.300 0.113 0.000 2.425 141 Y HA 0.070 4.620 4.550 0.001 0.000 0.331 141 Y C 0.950 176.858 175.900 0.012 0.000 1.157 141 Y CA -0.182 57.977 58.100 0.099 0.000 1.372 141 Y CB 0.376 38.910 38.460 0.122 0.000 1.253 141 Y HN 0.063 nan 8.280 nan 0.000 0.536 142 E N 2.703 122.960 120.200 0.094 0.000 2.373 142 E HA -0.001 4.350 4.350 0.001 0.000 0.267 142 E C 0.932 177.562 176.600 0.050 0.000 1.032 142 E CA -0.254 56.168 56.400 0.037 0.000 0.889 142 E CB 0.686 30.380 29.700 -0.009 0.000 0.984 142 E HN 0.641 nan 8.360 nan 0.000 0.425 143 K N 2.458 122.821 120.400 -0.062 0.000 2.280 143 K HA -0.192 4.129 4.320 0.001 0.000 0.202 143 K C 0.586 177.037 176.600 -0.249 0.000 1.047 143 K CA 1.552 57.728 56.287 -0.185 0.000 0.942 143 K CB -0.048 32.273 32.500 -0.299 0.000 0.739 143 K HN 0.552 nan 8.250 nan 0.000 0.457 144 H N 0.332 119.428 119.070 0.045 0.000 2.529 144 H HA 0.194 4.751 4.556 0.001 0.000 0.277 144 H C -0.474 174.896 175.328 0.071 0.000 1.004 144 H CA -0.451 55.623 56.048 0.043 0.000 1.167 144 H CB 0.677 30.454 29.762 0.025 0.000 1.445 144 H HN -0.104 nan 8.280 nan 0.000 0.554 145 V N 2.131 122.154 119.914 0.182 0.000 2.415 145 V HA -0.055 4.065 4.120 0.001 0.000 0.267 145 V C 0.495 176.729 176.094 0.235 0.000 1.042 145 V CA 0.321 62.761 62.300 0.233 0.000 1.000 145 V CB 0.956 32.959 31.823 0.300 0.000 1.015 145 V HN 0.457 nan 8.190 nan 0.000 0.478 146 D N 2.653 123.191 120.400 0.231 0.000 2.355 146 D HA 0.057 4.698 4.640 0.001 0.000 0.206 146 D C 0.507 176.895 176.300 0.146 0.000 1.010 146 D CA 0.419 54.508 54.000 0.148 0.000 0.875 146 D CB 0.590 41.462 40.800 0.121 0.000 0.966 146 D HN 0.635 nan 8.370 nan 0.000 0.512 147 E N -0.211 120.166 120.200 0.295 0.000 2.174 147 E HA 0.205 4.555 4.350 0.001 0.000 0.282 147 E C -0.470 176.254 176.600 0.206 0.000 0.992 147 E CA -0.619 55.884 56.400 0.172 0.000 0.803 147 E CB 0.413 30.206 29.700 0.154 0.000 1.090 147 E HN -0.033 nan 8.360 nan 0.000 0.396 148 W N 1.198 122.204 121.300 -0.490 0.000 5.538 148 W HA -0.258 4.402 4.660 0.001 0.000 0.377 148 W C 0.002 176.351 176.519 -0.283 0.000 1.406 148 W CA 0.310 57.300 57.345 -0.591 0.000 0.940 148 W CB -1.628 27.241 29.460 -0.986 0.000 2.536 148 W HN 0.482 nan 8.180 nan 0.000 1.504 149 N N 1.653 120.220 118.700 -0.222 0.000 2.399 149 N HA 0.131 4.871 4.740 0.001 0.000 0.259 149 N C 1.182 176.295 175.510 -0.662 0.000 1.160 149 N CA 0.209 52.925 53.050 -0.557 0.000 0.946 149 N CB 0.241 38.547 38.487 -0.301 0.000 1.156 149 N HN 0.250 nan 8.380 nan 0.000 0.489 150 I N 2.249 122.345 120.570 -0.789 0.000 2.423 150 I HA -0.202 3.969 4.170 0.001 0.000 0.254 150 I C 2.054 177.981 176.117 -0.317 0.000 1.151 150 I CA 1.081 62.138 61.300 -0.406 0.000 1.421 150 I CB -0.039 37.903 38.000 -0.097 0.000 1.079 150 I HN 0.592 nan 8.210 nan 0.000 0.431 151 G N 1.207 109.808 108.800 -0.331 0.000 2.511 151 G HA2 -0.113 3.847 3.960 0.001 0.000 0.217 151 G HA3 -0.113 3.847 3.960 0.001 0.000 0.217 151 G C 0.904 175.684 174.900 -0.200 0.000 1.133 151 G CA -0.024 44.956 45.100 -0.199 0.000 0.792 151 G HN 0.511 nan 8.290 nan 0.000 0.539 152 R N -0.240 120.102 120.500 -0.263 0.000 2.837 152 R HA 0.369 4.710 4.340 0.001 0.000 0.245 152 R C 0.100 176.211 176.300 -0.315 0.000 1.712 152 R CA -0.431 55.531 56.100 -0.231 0.000 1.539 152 R CB -0.509 29.695 30.300 -0.160 0.000 1.490 152 R HN 0.089 nan 8.270 nan 0.000 0.667 153 L N 0.811 121.779 121.223 -0.425 0.000 2.313 153 L HA 0.132 4.473 4.340 0.001 0.000 0.214 153 L C 0.349 176.978 176.870 -0.402 0.000 1.119 153 L CA 0.323 54.767 54.840 -0.659 0.000 0.809 153 L CB -0.261 41.188 42.059 -1.017 0.000 0.933 153 L HN 0.551 nan 8.230 nan 0.000 0.449 154 R N 0.688 121.045 120.500 -0.239 0.000 3.144 154 R HA -0.124 4.217 4.340 0.001 0.000 0.255 154 R C -0.023 176.226 176.300 -0.086 0.000 0.949 154 R CA 0.619 56.642 56.100 -0.130 0.000 0.649 154 R CB -2.283 27.952 30.300 -0.108 0.000 1.229 154 R HN 0.476 nan 8.270 nan 0.000 0.440 155 T N -2.860 111.652 114.554 -0.070 0.000 2.927 155 T HA 0.626 4.976 4.350 0.001 0.000 0.286 155 T C 1.541 176.263 174.700 0.036 0.000 1.040 155 T CA -0.617 61.471 62.100 -0.020 0.000 1.010 155 T CB 1.463 70.334 68.868 0.006 0.000 1.177 155 T HN 0.343 nan 8.240 nan 0.000 0.546 156 I N -0.612 120.005 120.570 0.077 0.000 3.083 156 I HA 0.088 4.258 4.170 0.001 0.000 0.273 156 I C 1.867 178.172 176.117 0.314 0.000 1.297 156 I CA 0.696 62.117 61.300 0.202 0.000 1.452 156 I CB -0.545 37.570 38.000 0.192 0.000 1.078 156 I HN 0.435 nan 8.210 nan 0.000 0.484 157 L N 2.025 123.343 121.223 0.157 0.000 2.191 157 L HA -0.174 4.167 4.340 0.001 0.000 0.212 157 L C 1.651 178.607 176.870 0.144 0.000 1.103 157 L CA 1.784 56.703 54.840 0.132 0.000 0.769 157 L CB -0.920 41.084 42.059 -0.092 0.000 0.908 157 L HN 0.227 nan 8.230 nan 0.000 0.438 158 D N -0.763 119.685 120.400 0.080 0.000 2.263 158 D HA -0.197 4.444 4.640 0.001 0.000 0.208 158 D C 2.207 178.529 176.300 0.036 0.000 0.971 158 D CA 0.804 54.825 54.000 0.036 0.000 0.867 158 D CB -0.172 40.630 40.800 0.005 0.000 0.929 158 D HN 0.273 nan 8.370 nan 0.000 0.492 159 L N 0.246 121.501 121.223 0.053 0.000 2.089 159 L HA -0.219 4.122 4.340 0.001 0.000 0.213 159 L C 2.323 179.144 176.870 -0.082 0.000 1.079 159 L CA 1.040 55.835 54.840 -0.076 0.000 0.758 159 L CB -0.295 41.570 42.059 -0.323 0.000 0.891 159 L HN -0.036 nan 8.230 nan 0.000 0.433 160 V N -0.204 119.729 119.914 0.031 0.000 2.233 160 V HA -0.307 3.814 4.120 0.001 0.000 0.247 160 V C 2.527 178.638 176.094 0.029 0.000 1.050 160 V CA 2.041 64.383 62.300 0.070 0.000 1.010 160 V CB -0.726 31.192 31.823 0.159 0.000 0.637 160 V HN 0.669 nan 8.190 nan 0.000 0.444 161 E N 1.219 121.431 120.200 0.021 0.000 2.072 161 E HA -0.181 4.170 4.350 0.001 0.000 0.190 161 E C 2.186 178.782 176.600 -0.007 0.000 0.982 161 E CA 1.921 58.324 56.400 0.006 0.000 0.803 161 E CB -0.542 29.157 29.700 -0.002 0.000 0.755 161 E HN 0.288 nan 8.360 nan 0.000 0.453 162 K N 0.177 120.568 120.400 -0.016 0.000 2.032 162 K HA -0.203 4.117 4.320 0.001 0.000 0.209 162 K C 2.494 179.074 176.600 -0.034 0.000 1.048 162 K CA 2.310 58.582 56.287 -0.026 0.000 0.927 162 K CB -1.130 31.351 32.500 -0.032 0.000 0.712 162 K HN 0.588 nan 8.250 nan 0.000 0.441 163 E N -0.213 119.960 120.200 -0.046 0.000 2.051 163 E HA -0.028 4.322 4.350 0.001 0.000 0.189 163 E C 2.080 178.666 176.600 -0.023 0.000 0.979 163 E CA 1.764 58.135 56.400 -0.049 0.000 0.803 163 E CB -0.688 28.963 29.700 -0.081 0.000 0.761 163 E HN 0.710 nan 8.360 nan 0.000 0.451 164 S N -1.963 113.732 115.700 -0.008 0.000 2.506 164 S HA 0.426 4.896 4.470 0.001 0.000 0.219 164 S C 1.885 176.492 174.600 0.011 0.000 1.031 164 S CA 0.546 58.752 58.200 0.009 0.000 0.911 164 S CB 1.086 64.303 63.200 0.029 0.000 0.812 164 S HN 1.370 nan 8.310 nan 0.000 0.497 165 G N 1.614 110.418 108.800 0.007 0.000 2.179 165 G HA2 -0.247 3.713 3.960 0.001 0.000 0.260 165 G HA3 -0.247 3.713 3.960 0.001 0.000 0.260 165 G C 0.016 174.923 174.900 0.013 0.000 0.977 165 G CA -0.044 45.060 45.100 0.007 0.000 0.641 165 G HN 0.489 nan 8.290 nan 0.000 0.533 166 I N 2.154 122.736 120.570 0.021 0.000 2.352 166 I HA 0.339 4.509 4.170 0.001 0.000 0.290 166 I C 0.554 176.683 176.117 0.021 0.000 1.036 166 I CA -0.118 61.198 61.300 0.027 0.000 1.336 166 I CB 1.401 39.427 38.000 0.043 0.000 1.407 166 I HN -0.008 nan 8.210 nan 0.000 0.497 167 T N 7.625 122.188 114.554 0.014 0.000 2.799 167 T HA 0.557 4.907 4.350 0.001 0.000 0.286 167 T C -0.007 174.696 174.700 0.004 0.000 0.973 167 T CA -0.196 61.906 62.100 0.003 0.000 1.035 167 T CB 0.610 69.479 68.868 0.002 0.000 0.932 167 T HN 0.275 nan 8.240 nan 0.000 0.469 168 I N 3.283 123.845 120.570 -0.014 0.000 2.437 168 I HA 0.238 4.409 4.170 0.001 0.000 0.279 168 I C 0.417 176.489 176.117 -0.076 0.000 1.028 168 I CA -0.663 60.624 61.300 -0.022 0.000 1.142 168 I CB 1.337 39.330 38.000 -0.012 0.000 1.266 168 I HN 0.542 nan 8.210 nan 0.000 0.461 169 E N 4.481 124.647 120.200 -0.056 0.000 2.415 169 E HA 0.197 4.548 4.350 0.001 0.000 0.263 169 E C 1.145 177.471 176.600 -0.457 0.000 0.995 169 E CA 0.879 57.216 56.400 -0.106 0.000 0.915 169 E CB 0.618 30.374 29.700 0.093 0.000 0.951 169 E HN 0.929 nan 8.360 nan 0.000 0.449 170 G N 1.788 110.086 108.800 -0.837 0.000 2.253 170 G HA2 -0.320 3.641 3.960 0.001 0.000 0.251 170 G HA3 -0.320 3.641 3.960 0.001 0.000 0.251 170 G C 0.837 175.416 174.900 -0.536 0.000 0.998 170 G CA 0.383 44.657 45.100 -1.377 0.000 0.621 170 G HN 0.426 nan 8.290 nan 0.000 0.524 171 V N 1.234 120.954 119.914 -0.324 0.000 2.599 171 V HA 0.131 4.251 4.120 0.001 0.000 0.237 171 V C 1.865 177.872 176.094 -0.146 0.000 1.081 171 V CA 1.999 64.188 62.300 -0.185 0.000 1.107 171 V CB -0.095 31.653 31.823 -0.125 0.000 0.808 171 V HN 0.627 nan 8.190 nan 0.000 0.486 172 N N 0.922 119.550 118.700 -0.121 0.000 2.214 172 N HA 0.057 4.798 4.740 0.001 0.000 0.214 172 N C 0.171 175.624 175.510 -0.095 0.000 1.132 172 N CA 0.443 53.436 53.050 -0.094 0.000 0.856 172 N CB 0.064 38.516 38.487 -0.057 0.000 1.020 172 N HN 0.596 nan 8.380 nan 0.000 0.509 173 T N -3.166 111.314 114.554 -0.122 0.000 2.916 173 T HA 0.646 4.996 4.350 0.001 0.000 0.292 173 T C -3.321 171.315 174.700 -0.107 0.000 1.055 173 T CA -2.053 59.992 62.100 -0.093 0.000 1.009 173 T CB 2.717 71.553 68.868 -0.053 0.000 1.118 173 T HN -0.193 nan 8.240 nan 0.000 0.497 174 P HA 0.367 nan 4.420 nan 0.000 0.281 174 P C -1.350 176.048 177.300 0.163 0.000 1.249 174 P CA -0.579 62.543 63.100 0.036 0.000 0.810 174 P CB 0.437 32.175 31.700 0.063 0.000 1.008 175 Y N 0.698 120.999 120.300 0.002 0.000 2.446 175 Y HA 0.442 4.992 4.550 0.001 0.000 0.345 175 Y C 0.244 176.045 175.900 -0.166 0.000 0.984 175 Y CA -1.318 56.709 58.100 -0.121 0.000 1.058 175 Y CB 1.947 40.315 38.460 -0.154 0.000 1.220 175 Y HN 0.039 nan 8.280 nan 0.000 0.455 176 L N 3.300 124.390 121.223 -0.223 0.000 2.344 176 L HA 0.429 4.769 4.340 0.001 0.000 0.272 176 L C -1.497 174.913 176.870 -0.767 0.000 1.035 176 L CA -0.915 53.713 54.840 -0.353 0.000 0.807 176 L CB 1.274 43.139 42.059 -0.323 0.000 1.237 176 L HN 0.551 nan 8.230 nan 0.000 0.442 177 Y N 1.266 121.283 120.300 -0.472 0.000 2.349 177 Y HA 0.377 4.928 4.550 0.001 0.000 0.324 177 Y C -0.775 174.853 175.900 -0.453 0.000 1.005 177 Y CA -0.441 57.415 58.100 -0.406 0.000 1.240 177 Y CB 1.094 39.391 38.460 -0.271 0.000 1.117 177 Y HN 0.260 nan 8.280 nan 0.000 0.463 178 F N 2.213 122.097 119.950 -0.110 0.000 2.375 178 F HA 0.547 5.075 4.527 0.001 0.000 0.362 178 F C 1.022 176.904 175.800 0.137 0.000 1.129 178 F CA -0.705 57.199 58.000 -0.159 0.000 1.154 178 F CB 0.890 39.612 39.000 -0.464 0.000 1.205 178 F HN 0.544 nan 8.300 nan 0.000 0.513 179 G N 4.219 113.229 108.800 0.350 0.000 2.451 179 G HA2 0.669 4.629 3.960 0.001 0.000 0.303 179 G HA3 0.669 4.629 3.960 0.001 0.000 0.303 179 G C -0.643 174.547 174.900 0.484 0.000 1.166 179 G CA -0.855 44.435 45.100 0.317 0.000 0.884 179 G HN 0.632 nan 8.290 nan 0.000 0.514 180 M N 0.381 120.188 119.600 0.345 0.000 2.775 180 M HA 0.539 5.019 4.480 0.001 0.000 0.296 180 M C -0.249 176.195 176.300 0.239 0.000 1.248 180 M CA -1.249 54.236 55.300 0.308 0.000 0.800 180 M CB 2.112 34.805 32.600 0.155 0.000 1.765 180 M HN 0.632 nan 8.290 nan 0.000 0.472 181 W N 2.536 123.921 121.300 0.142 0.000 2.343 181 W HA 0.042 4.702 4.660 0.001 0.000 0.337 181 W C 0.100 176.673 176.519 0.091 0.000 1.320 181 W CA 0.892 58.312 57.345 0.126 0.000 1.290 181 W CB 0.475 30.010 29.460 0.125 0.000 1.206 181 W HN 1.029 nan 8.180 nan 0.000 0.565 182 K N 1.877 121.754 120.400 -0.871 0.000 3.533 182 K HA -0.204 4.117 4.320 0.001 0.000 0.289 182 K C 0.318 176.649 176.600 -0.448 0.000 1.317 182 K CA 1.328 56.949 56.287 -1.110 0.000 0.967 182 K CB -1.660 29.972 32.500 -1.446 0.000 1.323 182 K HN 0.681 nan 8.250 nan 0.000 0.477 183 T N -0.672 113.685 114.554 -0.328 0.000 2.919 183 T HA 0.520 4.871 4.350 0.001 0.000 0.302 183 T C 0.132 174.633 174.700 -0.331 0.000 1.031 183 T CA -0.263 61.621 62.100 -0.360 0.000 1.127 183 T CB 1.701 70.196 68.868 -0.622 0.000 0.952 183 T HN 0.151 nan 8.240 nan 0.000 0.540 184 S N 1.615 117.200 115.700 -0.192 0.000 2.568 184 S HA 0.722 5.192 4.470 0.001 0.000 0.293 184 S C -0.808 173.879 174.600 0.145 0.000 1.089 184 S CA -1.028 57.121 58.200 -0.084 0.000 0.945 184 S CB 0.961 64.124 63.200 -0.061 0.000 1.077 184 S HN 0.806 nan 8.310 nan 0.000 0.485 185 F N 0.213 120.125 119.950 -0.063 0.000 2.449 185 F HA 0.896 5.424 4.527 0.001 0.000 0.342 185 F C 0.152 175.926 175.800 -0.044 0.000 1.127 185 F CA -1.316 56.666 58.000 -0.030 0.000 0.975 185 F CB 0.438 39.395 39.000 -0.072 0.000 1.146 185 F HN 0.641 nan 8.300 nan 0.000 0.444 186 A N 3.097 125.971 122.820 0.090 0.000 2.386 186 A HA 0.241 4.562 4.320 0.001 0.000 0.246 186 A C -0.737 176.942 177.584 0.158 0.000 1.089 186 A CA -0.579 51.498 52.037 0.066 0.000 0.790 186 A CB 0.215 19.281 19.000 0.110 0.000 1.042 186 A HN 0.888 nan 8.150 nan 0.000 0.497 187 W N 2.111 123.515 121.300 0.173 0.000 2.417 187 W HA 0.347 5.008 4.660 0.001 0.000 0.332 187 W C 0.873 177.543 176.519 0.251 0.000 1.413 187 W CA 1.600 59.045 57.345 0.166 0.000 1.299 187 W CB 0.178 29.670 29.460 0.053 0.000 1.304 187 W HN 0.770 nan 8.180 nan 0.000 0.565 188 H N 0.423 119.678 119.070 0.308 0.000 3.068 188 H HA 0.379 4.936 4.556 0.001 0.000 0.342 188 H C -0.561 174.629 175.328 -0.229 0.000 1.284 188 H CA -0.862 55.250 56.048 0.106 0.000 1.181 188 H CB 0.533 30.293 29.762 -0.004 0.000 1.898 188 H HN 0.265 nan 8.280 nan 0.000 0.540 189 T N -0.413 113.862 114.554 -0.465 0.000 2.881 189 T HA 0.291 4.642 4.350 0.001 0.000 0.278 189 T C 0.212 174.918 174.700 0.010 0.000 0.982 189 T CA -0.899 60.956 62.100 -0.409 0.000 0.989 189 T CB 1.483 70.054 68.868 -0.495 0.000 1.058 189 T HN 0.509 nan 8.240 nan 0.000 0.529 190 E N 1.294 121.540 120.200 0.078 0.000 2.390 190 E HA 0.141 4.492 4.350 0.001 0.000 0.261 190 E C -0.095 176.568 176.600 0.105 0.000 1.076 190 E CA -0.372 56.111 56.400 0.138 0.000 0.905 190 E CB 0.276 30.004 29.700 0.047 0.000 0.984 190 E HN 0.600 nan 8.360 nan 0.000 0.427 191 D N 2.651 123.110 120.400 0.098 0.000 2.583 191 D HA -0.114 4.527 4.640 0.001 0.000 0.232 191 D C 0.987 177.358 176.300 0.119 0.000 1.128 191 D CA 0.624 54.683 54.000 0.097 0.000 0.859 191 D CB 0.346 41.187 40.800 0.068 0.000 1.169 191 D HN 0.286 nan 8.370 nan 0.000 0.481 192 M N 1.166 120.874 119.600 0.180 0.000 2.811 192 M HA -0.254 4.226 4.480 0.001 0.000 0.183 192 M C -0.250 176.302 176.300 0.421 0.000 0.618 192 M CA 0.630 56.107 55.300 0.294 0.000 0.633 192 M CB -1.935 30.894 32.600 0.383 0.000 2.305 192 M HN 0.506 nan 8.290 nan 0.000 0.472 193 D N -0.126 120.440 120.400 0.277 0.000 2.708 193 D HA -0.183 4.457 4.640 0.001 0.000 0.236 193 D C 0.283 176.730 176.300 0.245 0.000 1.146 193 D CA 0.806 54.962 54.000 0.259 0.000 0.662 193 D CB -1.195 39.809 40.800 0.340 0.000 1.059 193 D HN 0.528 nan 8.370 nan 0.000 0.428 194 L N -0.707 120.540 121.223 0.040 0.000 2.482 194 L HA 0.217 4.558 4.340 0.001 0.000 0.242 194 L C 1.086 177.735 176.870 -0.368 0.000 1.210 194 L CA -0.496 54.128 54.840 -0.360 0.000 0.819 194 L CB 0.239 41.984 42.059 -0.523 0.000 1.203 194 L HN -0.051 nan 8.230 nan 0.000 0.495 195 Y N -0.569 119.299 120.300 -0.720 0.000 2.300 195 Y HA 0.281 4.831 4.550 0.001 0.000 0.328 195 Y C 0.616 176.056 175.900 -0.766 0.000 1.270 195 Y CA -0.426 57.127 58.100 -0.911 0.000 1.352 195 Y CB 1.079 38.432 38.460 -1.844 0.000 1.286 195 Y HN 0.481 nan 8.280 nan 0.000 0.536 196 S N 1.940 117.436 115.700 -0.340 0.000 2.599 196 S HA 0.758 5.228 4.470 0.001 0.000 0.294 196 S C -1.112 173.553 174.600 0.108 0.000 1.094 196 S CA -0.900 57.237 58.200 -0.106 0.000 0.931 196 S CB 1.957 65.154 63.200 -0.006 0.000 1.093 196 S HN 0.661 nan 8.310 nan 0.000 0.488 197 I N 1.589 122.313 120.570 0.256 0.000 2.569 197 I HA 0.575 4.746 4.170 0.001 0.000 0.296 197 I C -1.338 174.934 176.117 0.259 0.000 1.028 197 I CA -0.617 60.864 61.300 0.301 0.000 1.082 197 I CB 1.681 39.832 38.000 0.252 0.000 1.264 197 I HN 0.832 nan 8.210 nan 0.000 0.429 198 N N 6.184 125.067 118.700 0.304 0.000 2.533 198 N HA 0.172 4.912 4.740 0.001 0.000 0.289 198 N C -2.198 173.457 175.510 0.241 0.000 1.103 198 N CA -0.347 52.854 53.050 0.252 0.000 0.877 198 N CB 1.516 40.161 38.487 0.264 0.000 1.419 198 N HN 0.559 nan 8.380 nan 0.000 0.517 199 Y N 3.741 124.036 120.300 -0.008 0.000 2.331 199 Y HA 0.472 5.022 4.550 0.001 0.000 0.338 199 Y C -0.834 174.860 175.900 -0.345 0.000 0.992 199 Y CA -0.912 56.965 58.100 -0.372 0.000 1.121 199 Y CB 0.950 39.076 38.460 -0.557 0.000 1.184 199 Y HN 0.450 nan 8.280 nan 0.000 0.469 200 L N 7.393 128.060 121.223 -0.925 0.000 2.312 200 L HA 0.225 4.566 4.340 0.001 0.000 0.287 200 L C 1.032 177.240 176.870 -1.104 0.000 1.091 200 L CA 0.366 54.741 54.840 -0.775 0.000 0.846 200 L CB -0.225 41.543 42.059 -0.485 0.000 1.219 200 L HN 0.809 nan 8.230 nan 0.000 0.439 201 H N 4.986 123.575 119.070 -0.801 0.000 2.321 201 H HA -0.024 4.532 4.556 0.001 0.000 0.300 201 H C -0.055 174.953 175.328 -0.533 0.000 1.087 201 H CA 1.948 57.654 56.048 -0.570 0.000 1.319 201 H CB 0.160 29.674 29.762 -0.413 0.000 1.379 201 H HN 0.589 nan 8.280 nan 0.000 0.501 202 F N -3.061 116.621 119.950 -0.448 0.000 2.773 202 F HA 0.522 5.050 4.527 0.001 0.000 0.314 202 F C 0.346 175.971 175.800 -0.291 0.000 1.160 202 F CA -0.375 57.397 58.000 -0.381 0.000 0.920 202 F CB 0.859 39.573 39.000 -0.476 0.000 1.323 202 F HN 0.328 nan 8.300 nan 0.000 0.457 203 G N 0.736 109.609 108.800 0.122 0.000 2.512 203 G HA2 0.109 4.070 3.960 0.001 0.000 0.210 203 G HA3 0.109 4.070 3.960 0.001 0.000 0.210 203 G C -1.236 173.671 174.900 0.012 0.000 1.295 203 G CA -0.461 44.692 45.100 0.088 0.000 0.934 203 G HN 0.888 nan 8.290 nan 0.000 0.554 204 E N 1.253 121.477 120.200 0.039 0.000 2.374 204 E HA 0.454 4.804 4.350 0.001 0.000 0.260 204 E C -2.004 174.545 176.600 -0.084 0.000 1.101 204 E CA -1.287 55.143 56.400 0.049 0.000 0.907 204 E CB 0.250 30.058 29.700 0.180 0.000 1.014 204 E HN 0.289 nan 8.360 nan 0.000 0.427 205 P HA 0.082 nan 4.420 nan 0.000 0.271 205 P C -0.496 176.533 177.300 -0.452 0.000 1.233 205 P CA 0.028 62.864 63.100 -0.440 0.000 0.789 205 P CB 0.520 31.802 31.700 -0.697 0.000 0.951 206 K N 0.914 121.118 120.400 -0.326 0.000 2.358 206 K HA 0.440 4.760 4.320 0.001 0.000 0.260 206 K C -0.901 175.567 176.600 -0.220 0.000 0.956 206 K CA -0.347 55.796 56.287 -0.240 0.000 0.834 206 K CB 0.714 33.132 32.500 -0.135 0.000 1.102 206 K HN 0.327 nan 8.250 nan 0.000 0.431 207 S N 2.866 118.311 115.700 -0.424 0.000 2.565 207 S HA 0.511 4.982 4.470 0.001 0.000 0.290 207 S C -1.377 172.937 174.600 -0.477 0.000 1.150 207 S CA -0.599 57.355 58.200 -0.410 0.000 1.058 207 S CB 0.475 63.345 63.200 -0.549 0.000 1.032 207 S HN 0.442 nan 8.310 nan 0.000 0.510 208 W N 1.351 122.395 121.300 -0.428 0.000 2.844 208 W HA 0.587 5.247 4.660 0.001 0.000 0.340 208 W C -1.259 174.996 176.519 -0.441 0.000 1.093 208 W CA -0.706 56.471 57.345 -0.279 0.000 1.212 208 W CB 0.677 30.118 29.460 -0.032 0.000 1.422 208 W HN 0.536 nan 8.180 nan 0.000 0.515 209 Y N 1.104 121.558 120.300 0.256 0.000 2.468 209 Y HA 0.653 5.203 4.550 0.001 0.000 0.342 209 Y C 0.304 176.450 175.900 0.410 0.000 1.021 209 Y CA -0.979 57.320 58.100 0.332 0.000 1.079 209 Y CB 2.467 41.059 38.460 0.220 0.000 1.226 209 Y HN 0.242 nan 8.280 nan 0.000 0.460 210 S N 1.276 117.392 115.700 0.693 0.000 2.540 210 S HA 0.730 5.201 4.470 0.001 0.000 0.275 210 S C -1.739 173.223 174.600 0.603 0.000 1.123 210 S CA -0.618 57.948 58.200 0.611 0.000 0.907 210 S CB 1.089 64.528 63.200 0.398 0.000 1.081 210 S HN 0.379 nan 8.310 nan 0.000 0.476 211 V N 5.591 125.824 119.914 0.532 0.000 2.417 211 V HA 0.459 4.580 4.120 0.001 0.000 0.291 211 V C -2.354 173.887 176.094 0.245 0.000 1.024 211 V CA -2.120 60.389 62.300 0.350 0.000 0.861 211 V CB 1.471 33.421 31.823 0.210 0.000 0.985 211 V HN 0.707 nan 8.190 nan 0.000 0.436 212 P HA 0.110 nan 4.420 nan 0.000 0.264 212 P C -2.077 175.252 177.300 0.048 0.000 1.193 212 P CA -0.861 62.312 63.100 0.122 0.000 0.763 212 P CB 0.199 31.997 31.700 0.164 0.000 0.810 213 P HA -0.259 nan 4.420 nan 0.000 0.218 213 P C 1.266 178.359 177.300 -0.345 0.000 1.152 213 P CA 1.589 64.617 63.100 -0.120 0.000 0.857 213 P CB -0.290 31.396 31.700 -0.024 0.000 0.787 214 E N -1.910 118.129 120.200 -0.268 0.000 2.409 214 E HA -0.189 4.161 4.350 0.001 0.000 0.198 214 E C 0.732 177.084 176.600 -0.414 0.000 1.024 214 E CA 1.007 57.237 56.400 -0.283 0.000 0.861 214 E CB -0.653 28.899 29.700 -0.246 0.000 0.788 214 E HN 0.456 nan 8.360 nan 0.000 0.521 215 H N -0.477 118.614 119.070 0.034 0.000 2.785 215 H HA 0.233 4.789 4.556 0.001 0.000 0.268 215 H C 1.628 176.980 175.328 0.039 0.000 1.153 215 H CA 0.407 56.483 56.048 0.047 0.000 1.111 215 H CB 1.054 30.840 29.762 0.041 0.000 1.633 215 H HN 0.302 nan 8.280 nan 0.000 0.576 216 G N 1.334 110.206 108.800 0.120 0.000 2.422 216 G HA2 -0.209 3.751 3.960 0.001 0.000 0.218 216 G HA3 -0.209 3.751 3.960 0.001 0.000 0.218 216 G C 1.835 176.821 174.900 0.143 0.000 1.140 216 G CA 0.210 45.347 45.100 0.063 0.000 0.775 216 G HN 0.112 nan 8.290 nan 0.000 0.545 217 K N 0.372 120.949 120.400 0.294 0.000 2.152 217 K HA -0.026 4.294 4.320 0.001 0.000 0.206 217 K C 2.394 179.038 176.600 0.073 0.000 1.048 217 K CA 0.743 57.162 56.287 0.220 0.000 0.933 217 K CB -0.291 32.323 32.500 0.189 0.000 0.721 217 K HN 0.292 nan 8.250 nan 0.000 0.447 218 R N 0.518 121.053 120.500 0.057 0.000 2.073 218 R HA -0.108 4.233 4.340 0.001 0.000 0.234 218 R C 2.350 178.589 176.300 -0.101 0.000 1.134 218 R CA 1.068 57.169 56.100 0.001 0.000 0.952 218 R CB -0.352 29.977 30.300 0.049 0.000 0.850 218 R HN 0.057 nan 8.270 nan 0.000 0.433 219 L N 1.325 122.439 121.223 -0.182 0.000 2.046 219 L HA -0.164 4.176 4.340 0.001 0.000 0.208 219 L C 1.735 178.377 176.870 -0.380 0.000 1.077 219 L CA 1.877 56.491 54.840 -0.376 0.000 0.747 219 L CB -0.306 41.379 42.059 -0.623 0.000 0.896 219 L HN 0.215 nan 8.230 nan 0.000 0.432 220 E N -0.791 119.227 120.200 -0.304 0.000 2.085 220 E HA -0.249 4.102 4.350 0.001 0.000 0.194 220 E C 2.294 178.845 176.600 -0.082 0.000 0.994 220 E CA 1.391 57.685 56.400 -0.176 0.000 0.801 220 E CB -0.115 29.586 29.700 0.000 0.000 0.743 220 E HN 0.493 nan 8.360 nan 0.000 0.453 221 R N 0.277 120.733 120.500 -0.074 0.000 2.073 221 R HA -0.144 4.197 4.340 0.001 0.000 0.234 221 R C 2.498 178.695 176.300 -0.171 0.000 1.134 221 R CA 0.877 56.929 56.100 -0.079 0.000 0.952 221 R CB -0.437 29.826 30.300 -0.063 0.000 0.850 221 R HN 0.113 nan 8.270 nan 0.000 0.433 222 L N 0.933 122.017 121.223 -0.233 0.000 1.989 222 L HA -0.186 4.154 4.340 0.001 0.000 0.211 222 L C 2.335 178.959 176.870 -0.409 0.000 1.071 222 L CA 2.160 56.750 54.840 -0.417 0.000 0.749 222 L CB -0.678 41.186 42.059 -0.325 0.000 0.890 222 L HN 0.171 nan 8.230 nan 0.000 0.431 223 A N -0.657 122.091 122.820 -0.119 0.000 1.940 223 A HA -0.293 4.028 4.320 0.001 0.000 0.219 223 A C 2.436 180.228 177.584 0.347 0.000 1.176 223 A CA 2.090 54.249 52.037 0.204 0.000 0.631 223 A CB -0.688 18.386 19.000 0.124 0.000 0.814 223 A HN 0.565 nan 8.150 nan 0.000 0.446 224 K N -0.515 119.998 120.400 0.189 0.000 2.097 224 K HA -0.059 4.262 4.320 0.001 0.000 0.205 224 K C 1.963 178.537 176.600 -0.043 0.000 1.050 224 K CA 1.418 57.800 56.287 0.158 0.000 0.938 224 K CB -0.578 31.992 32.500 0.117 0.000 0.718 224 K HN 0.323 nan 8.250 nan 0.000 0.442 225 G N 0.093 108.761 108.800 -0.220 0.000 2.432 225 G HA2 -0.188 3.772 3.960 0.001 0.000 0.219 225 G HA3 -0.188 3.772 3.960 0.001 0.000 0.219 225 G C 1.211 175.878 174.900 -0.388 0.000 1.135 225 G CA 0.558 45.442 45.100 -0.360 0.000 0.767 225 G HN 0.334 nan 8.290 nan 0.000 0.550 226 F N -1.130 118.658 119.950 -0.270 0.000 2.416 226 F HA 0.323 4.850 4.527 0.001 0.000 0.296 226 F C 0.542 175.866 175.800 -0.794 0.000 1.099 226 F CA -0.068 57.599 58.000 -0.554 0.000 1.427 226 F CB 0.339 38.913 39.000 -0.710 0.000 1.079 226 F HN -0.035 nan 8.300 nan 0.000 0.536 227 F N 0.735 120.713 119.950 0.046 0.000 2.523 227 F HA 0.301 4.828 4.527 0.001 0.000 0.322 227 F C -1.850 173.799 175.800 -0.252 0.000 1.361 227 F CA -2.051 55.877 58.000 -0.120 0.000 1.151 227 F CB 0.263 39.141 39.000 -0.203 0.000 1.391 227 F HN -0.232 nan 8.300 nan 0.000 0.566 228 P HA -0.061 nan 4.420 nan 0.000 0.221 228 P C 1.721 178.969 177.300 -0.087 0.000 1.150 228 P CA 1.114 64.166 63.100 -0.080 0.000 0.800 228 P CB 0.360 32.021 31.700 -0.066 0.000 0.787 229 G N 0.476 109.235 108.800 -0.068 0.000 2.433 229 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 229 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 229 G C 1.806 176.639 174.900 -0.113 0.000 1.186 229 G CA 0.973 46.040 45.100 -0.055 0.000 0.779 229 G HN 0.201 nan 8.290 nan 0.000 0.543 230 S N 1.082 116.646 115.700 -0.226 0.000 2.370 230 S HA -0.088 4.382 4.470 0.001 0.000 0.226 230 S C 2.769 177.079 174.600 -0.483 0.000 1.033 230 S CA 1.367 59.312 58.200 -0.425 0.000 1.011 230 S CB -0.444 62.252 63.200 -0.840 0.000 0.852 230 S HN 0.602 nan 8.310 nan 0.000 0.457 231 A N 0.913 123.406 122.820 -0.545 0.000 1.972 231 A HA -0.103 4.217 4.320 0.001 0.000 0.219 231 A C 2.296 179.869 177.584 -0.019 0.000 1.169 231 A CA 2.009 53.957 52.037 -0.148 0.000 0.635 231 A CB -1.248 17.735 19.000 -0.028 0.000 0.810 231 A HN 0.604 nan 8.150 nan 0.000 0.446 232 Q N -0.958 118.815 119.800 -0.045 0.000 2.172 232 Q HA -0.065 4.275 4.340 0.001 0.000 0.200 232 Q C 2.244 178.257 176.000 0.021 0.000 0.964 232 Q CA 2.011 57.812 55.803 -0.003 0.000 0.855 232 Q CB -1.016 27.716 28.738 -0.011 0.000 0.918 232 Q HN 0.671 nan 8.270 nan 0.000 0.444 233 S N -1.708 114.005 115.700 0.022 0.000 2.446 233 S HA 0.202 4.672 4.470 0.001 0.000 0.225 233 S C 0.545 175.208 174.600 0.105 0.000 1.016 233 S CA 0.477 58.712 58.200 0.059 0.000 0.943 233 S CB 0.072 63.310 63.200 0.064 0.000 0.786 233 S HN 0.751 nan 8.310 nan 0.000 0.508 234 C N 2.682 122.056 119.300 0.124 0.000 2.727 234 C HA 0.279 4.739 4.460 0.001 0.000 0.369 234 C C 1.333 176.441 174.990 0.195 0.000 1.067 234 C CA -1.084 58.039 59.018 0.175 0.000 1.273 234 C CB 0.345 28.242 27.740 0.262 0.000 1.778 234 C HN 0.695 nan 8.230 nan 0.000 0.467 235 E N 3.644 123.936 120.200 0.154 0.000 2.086 235 E HA -0.234 4.116 4.350 0.001 0.000 0.205 235 E C 1.208 177.911 176.600 0.171 0.000 1.027 235 E CA 1.895 58.388 56.400 0.154 0.000 0.830 235 E CB -0.092 29.674 29.700 0.109 0.000 0.751 235 E HN 0.749 nan 8.360 nan 0.000 0.456 236 A N 0.968 123.860 122.820 0.119 0.000 2.929 236 A HA 0.277 4.597 4.320 0.001 0.000 0.279 236 A C 1.103 178.618 177.584 -0.115 0.000 1.418 236 A CA -0.440 51.623 52.037 0.043 0.000 1.035 236 A CB -1.185 17.860 19.000 0.076 0.000 1.047 236 A HN 0.491 nan 8.150 nan 0.000 0.609 237 F N -1.662 118.148 119.950 -0.234 0.000 2.365 237 F HA -0.056 4.472 4.527 0.001 0.000 0.300 237 F C 1.186 176.708 175.800 -0.463 0.000 1.090 237 F CA 0.878 58.505 58.000 -0.621 0.000 1.408 237 F CB -0.519 38.288 39.000 -0.322 0.000 1.060 237 F HN 0.206 nan 8.300 nan 0.000 0.534 238 L N 0.604 121.250 121.223 -0.962 0.000 2.265 238 L HA -0.099 4.242 4.340 0.001 0.000 0.215 238 L C 2.515 179.304 176.870 -0.134 0.000 1.117 238 L CA 0.958 55.474 54.840 -0.540 0.000 0.782 238 L CB -0.612 41.231 42.059 -0.359 0.000 0.914 238 L HN 0.150 nan 8.230 nan 0.000 0.441 239 R N -0.821 119.613 120.500 -0.109 0.000 2.237 239 R HA -0.104 4.236 4.340 0.001 0.000 0.219 239 R C 1.713 178.102 176.300 0.147 0.000 1.080 239 R CA 0.768 56.900 56.100 0.053 0.000 0.995 239 R CB -0.419 29.936 30.300 0.093 0.000 0.875 239 R HN 0.611 nan 8.270 nan 0.000 0.462 240 H N 0.684 119.784 119.070 0.050 0.000 2.546 240 H HA 0.049 4.605 4.556 0.001 0.000 0.277 240 H C 0.204 175.541 175.328 0.016 0.000 1.004 240 H CA 0.009 56.083 56.048 0.044 0.000 1.231 240 H CB 0.121 29.922 29.762 0.065 0.000 1.382 240 H HN -0.024 nan 8.280 nan 0.000 0.580 241 K N -0.509 119.960 120.400 0.115 0.000 3.125 241 K HA -0.219 4.102 4.320 0.001 0.000 0.268 241 K C 0.116 176.748 176.600 0.053 0.000 1.078 241 K CA 0.584 56.905 56.287 0.056 0.000 0.775 241 K CB -1.121 31.365 32.500 -0.023 0.000 1.253 241 K HN 0.428 nan 8.250 nan 0.000 0.486 242 M N -0.877 118.750 119.600 0.045 0.000 2.306 242 M HA 0.026 4.507 4.480 0.001 0.000 0.292 242 M C -0.083 176.201 176.300 -0.026 0.000 1.018 242 M CA 0.292 55.580 55.300 -0.021 0.000 1.007 242 M CB 1.176 33.721 32.600 -0.091 0.000 1.510 242 M HN -0.014 nan 8.290 nan 0.000 0.537 243 T N 2.766 117.334 114.554 0.023 0.000 2.770 243 T HA 0.567 4.918 4.350 0.001 0.000 0.297 243 T C -0.384 174.470 174.700 0.258 0.000 0.997 243 T CA -0.259 61.853 62.100 0.019 0.000 0.949 243 T CB 0.998 69.825 68.868 -0.070 0.000 0.941 243 T HN 0.113 nan 8.240 nan 0.000 0.457 244 L N 4.871 126.293 121.223 0.333 0.000 2.307 244 L HA 0.665 5.005 4.340 0.001 0.000 0.284 244 L C -0.437 176.820 176.870 0.645 0.000 1.023 244 L CA -0.900 54.249 54.840 0.515 0.000 0.810 244 L CB 1.356 43.669 42.059 0.424 0.000 1.231 244 L HN 0.520 nan 8.230 nan 0.000 0.423 245 I N 1.964 122.956 120.570 0.703 0.000 2.512 245 I HA 0.205 4.376 4.170 0.001 0.000 0.287 245 I C 0.226 176.357 176.117 0.023 0.000 1.069 245 I CA -0.431 61.058 61.300 0.315 0.000 1.056 245 I CB 2.360 40.389 38.000 0.048 0.000 1.229 245 I HN 0.644 nan 8.210 nan 0.000 0.429 246 S N 6.498 121.877 115.700 -0.535 0.000 2.593 246 S HA 0.337 4.808 4.470 0.001 0.000 0.269 246 S C -1.561 172.521 174.600 -0.863 0.000 1.334 246 S CA -0.880 56.474 58.200 -1.410 0.000 1.015 246 S CB 0.876 63.293 63.200 -1.305 0.000 0.912 246 S HN 0.505 nan 8.310 nan 0.000 0.541 247 P HA -0.080 nan 4.420 nan 0.000 0.220 247 P C 1.509 178.598 177.300 -0.351 0.000 1.148 247 P CA 0.933 63.599 63.100 -0.724 0.000 0.803 247 P CB -0.109 31.387 31.700 -0.341 0.000 0.782 248 L N -1.654 119.386 121.223 -0.306 0.000 2.093 248 L HA -0.109 4.231 4.340 0.001 0.000 0.208 248 L C 2.744 179.547 176.870 -0.112 0.000 1.085 248 L CA 1.194 55.949 54.840 -0.141 0.000 0.755 248 L CB -0.797 41.177 42.059 -0.141 0.000 0.904 248 L HN -0.050 nan 8.230 nan 0.000 0.435 249 M N -0.489 118.997 119.600 -0.189 0.000 2.200 249 M HA -0.116 4.365 4.480 0.001 0.000 0.265 249 M C 2.345 178.662 176.300 0.029 0.000 1.066 249 M CA 1.560 56.818 55.300 -0.070 0.000 1.127 249 M CB -0.732 31.736 32.600 -0.220 0.000 1.379 249 M HN 0.244 nan 8.290 nan 0.000 0.420 250 L N -0.274 120.857 121.223 -0.152 0.000 2.046 250 L HA -0.234 4.106 4.340 0.001 0.000 0.208 250 L C 2.584 179.505 176.870 0.086 0.000 1.077 250 L CA 1.318 56.087 54.840 -0.119 0.000 0.747 250 L CB -0.790 41.007 42.059 -0.436 0.000 0.896 250 L HN 0.315 nan 8.230 nan 0.000 0.432 251 K N 0.923 121.405 120.400 0.136 0.000 2.057 251 K HA -0.234 4.087 4.320 0.001 0.000 0.206 251 K C 2.255 178.905 176.600 0.084 0.000 1.050 251 K CA 1.440 57.850 56.287 0.205 0.000 0.935 251 K CB 0.012 32.653 32.500 0.235 0.000 0.715 251 K HN 0.088 nan 8.250 nan 0.000 0.439 252 K N -0.470 119.957 120.400 0.046 0.000 2.147 252 K HA -0.170 4.150 4.320 0.001 0.000 0.205 252 K C 0.930 177.408 176.600 -0.203 0.000 1.049 252 K CA 1.465 57.708 56.287 -0.073 0.000 0.936 252 K CB -0.018 32.437 32.500 -0.075 0.000 0.722 252 K HN 0.218 nan 8.250 nan 0.000 0.446 253 Y N -0.454 119.851 120.300 0.008 0.000 2.485 253 Y HA 0.236 4.786 4.550 0.001 0.000 0.260 253 Y C 1.006 176.896 175.900 -0.016 0.000 1.173 253 Y CA 0.289 58.390 58.100 0.002 0.000 1.252 253 Y CB 1.108 39.581 38.460 0.022 0.000 1.123 253 Y HN 0.294 nan 8.280 nan 0.000 0.524 254 G N 0.857 109.701 108.800 0.074 0.000 2.176 254 G HA2 -0.247 3.714 3.960 0.001 0.000 0.252 254 G HA3 -0.247 3.714 3.960 0.001 0.000 0.252 254 G C -0.171 174.748 174.900 0.032 0.000 1.024 254 G CA -0.084 45.037 45.100 0.036 0.000 0.755 254 G HN 0.162 nan 8.290 nan 0.000 0.507 255 I N 1.551 122.164 120.570 0.071 0.000 2.337 255 I HA 0.272 4.443 4.170 0.001 0.000 0.291 255 I C -1.735 174.474 176.117 0.154 0.000 1.046 255 I CA -2.838 58.492 61.300 0.049 0.000 1.324 255 I CB 0.437 38.423 38.000 -0.023 0.000 1.409 255 I HN -0.076 nan 8.210 nan 0.000 0.494 256 P HA 0.322 nan 4.420 nan 0.000 0.271 256 P C -0.867 176.604 177.300 0.284 0.000 1.216 256 P CA 0.219 63.372 63.100 0.088 0.000 0.771 256 P CB 0.486 32.135 31.700 -0.085 0.000 0.864 257 F N -0.377 119.635 119.950 0.102 0.000 2.741 257 F HA 0.769 5.297 4.527 0.001 0.000 0.313 257 F C -1.612 174.309 175.800 0.202 0.000 1.153 257 F CA -1.056 57.061 58.000 0.194 0.000 0.931 257 F CB 1.418 40.577 39.000 0.265 0.000 1.335 257 F HN 0.120 nan 8.300 nan 0.000 0.460 258 D N 0.338 120.907 120.400 0.282 0.000 2.531 258 D HA 0.512 5.153 4.640 0.001 0.000 0.244 258 D C -1.740 174.789 176.300 0.382 0.000 1.090 258 D CA -0.563 53.520 54.000 0.137 0.000 0.989 258 D CB 2.637 43.489 40.800 0.086 0.000 1.433 258 D HN 0.766 nan 8.370 nan 0.000 0.492 259 K N -0.320 120.230 120.400 0.251 0.000 2.385 259 K HA 0.815 5.136 4.320 0.001 0.000 0.248 259 K C -1.351 175.264 176.600 0.024 0.000 0.955 259 K CA -1.089 55.306 56.287 0.179 0.000 0.816 259 K CB 2.758 35.399 32.500 0.234 0.000 1.250 259 K HN 0.145 nan 8.250 nan 0.000 0.434 260 V N 0.582 120.462 119.914 -0.057 0.000 3.048 260 V HA 0.372 4.493 4.120 0.001 0.000 0.303 260 V C -1.653 174.351 176.094 -0.150 0.000 1.214 260 V CA -0.309 61.920 62.300 -0.117 0.000 0.984 260 V CB 2.713 34.476 31.823 -0.100 0.000 1.054 260 V HN 0.955 nan 8.190 nan 0.000 0.430 261 T N 5.291 119.708 114.554 -0.228 0.000 2.771 261 T HA 0.407 4.757 4.350 0.001 0.000 0.281 261 T C -0.626 173.997 174.700 -0.129 0.000 0.982 261 T CA -0.108 61.862 62.100 -0.216 0.000 0.978 261 T CB 1.256 69.907 68.868 -0.362 0.000 0.930 261 T HN 0.766 nan 8.240 nan 0.000 0.447 262 Q N 3.055 122.828 119.800 -0.046 0.000 2.256 262 Q HA 0.247 4.587 4.340 0.001 0.000 0.254 262 Q C -0.441 175.481 176.000 -0.129 0.000 0.916 262 Q CA -0.530 55.238 55.803 -0.058 0.000 0.932 262 Q CB 0.760 29.558 28.738 0.100 0.000 1.207 262 Q HN 0.568 nan 8.270 nan 0.000 0.426 263 E N 1.432 121.552 120.200 -0.134 0.000 2.239 263 E HA 0.455 4.806 4.350 0.001 0.000 0.261 263 E C -0.802 175.691 176.600 -0.179 0.000 1.016 263 E CA -0.786 55.530 56.400 -0.140 0.000 0.882 263 E CB 1.213 30.859 29.700 -0.089 0.000 1.190 263 E HN 0.753 nan 8.360 nan 0.000 0.415 264 A N -0.032 122.688 122.820 -0.167 0.000 2.546 264 A HA 0.389 4.710 4.320 0.001 0.000 0.243 264 A C 1.113 178.576 177.584 -0.201 0.000 1.063 264 A CA 0.984 52.889 52.037 -0.219 0.000 0.757 264 A CB -0.605 18.322 19.000 -0.121 0.000 0.991 264 A HN 0.808 nan 8.150 nan 0.000 0.503 265 G N 1.565 110.152 108.800 -0.356 0.000 2.175 265 G HA2 -0.170 3.790 3.960 0.001 0.000 0.244 265 G HA3 -0.170 3.790 3.960 0.001 0.000 0.244 265 G C -0.108 174.750 174.900 -0.069 0.000 0.982 265 G CA 0.439 45.453 45.100 -0.143 0.000 0.641 265 G HN 0.871 nan 8.290 nan 0.000 0.527 266 E N -0.770 119.266 120.200 -0.273 0.000 2.227 266 E HA 0.671 5.021 4.350 0.001 0.000 0.268 266 E C -0.835 175.683 176.600 -0.136 0.000 0.907 266 E CA -0.893 55.442 56.400 -0.108 0.000 0.786 266 E CB 1.298 30.937 29.700 -0.101 0.000 1.191 266 E HN 0.117 nan 8.360 nan 0.000 0.411 267 F N 1.689 121.723 119.950 0.140 0.000 2.422 267 F HA 0.397 4.924 4.527 0.001 0.000 0.333 267 F C 0.278 176.100 175.800 0.037 0.000 1.095 267 F CA -0.775 57.349 58.000 0.207 0.000 1.038 267 F CB 0.987 40.208 39.000 0.367 0.000 1.156 267 F HN 0.119 nan 8.300 nan 0.000 0.483 268 M N 4.411 124.090 119.600 0.131 0.000 2.456 268 M HA 0.465 4.945 4.480 0.001 0.000 0.324 268 M C -0.926 175.342 176.300 -0.052 0.000 1.124 268 M CA -0.688 54.511 55.300 -0.168 0.000 0.959 268 M CB 2.046 34.165 32.600 -0.801 0.000 1.692 268 M HN 0.283 nan 8.290 nan 0.000 0.444 269 I N 2.220 122.737 120.570 -0.088 0.000 2.406 269 I HA 0.357 4.528 4.170 0.001 0.000 0.290 269 I C 0.419 176.347 176.117 -0.316 0.000 0.999 269 I CA -0.363 60.861 61.300 -0.127 0.000 1.124 269 I CB 1.772 39.684 38.000 -0.146 0.000 1.289 269 I HN 0.697 nan 8.210 nan 0.000 0.441 270 T N 3.624 117.966 114.554 -0.352 0.000 2.902 270 T HA 0.708 5.058 4.350 0.001 0.000 0.283 270 T C -0.584 173.821 174.700 -0.491 0.000 1.009 270 T CA -0.322 61.582 62.100 -0.326 0.000 1.051 270 T CB 1.095 69.714 68.868 -0.414 0.000 0.999 270 T HN 0.133 nan 8.240 nan 0.000 0.474 271 F N 1.889 121.699 119.950 -0.234 0.000 2.470 271 F HA 0.536 5.064 4.527 0.001 0.000 0.329 271 F C -2.146 173.328 175.800 -0.544 0.000 1.072 271 F CA -2.764 54.935 58.000 -0.502 0.000 0.989 271 F CB 1.218 40.060 39.000 -0.264 0.000 1.193 271 F HN 0.383 nan 8.300 nan 0.000 0.481 272 P HA -0.121 nan 4.420 nan 0.000 0.260 272 P C -0.467 176.705 177.300 -0.215 0.000 1.172 272 P CA 0.893 63.650 63.100 -0.572 0.000 0.760 272 P CB -0.140 30.863 31.700 -1.160 0.000 0.773 273 Y N 1.625 121.839 120.300 -0.143 0.000 4.409 273 Y HA -0.229 4.322 4.550 0.001 0.000 0.228 273 Y C 0.631 176.486 175.900 -0.074 0.000 1.108 273 Y CA 1.291 59.364 58.100 -0.044 0.000 1.955 273 Y CB -1.676 36.910 38.460 0.211 0.000 1.615 273 Y HN 0.473 nan 8.280 nan 0.000 0.665 274 G N 1.133 109.872 108.800 -0.101 0.000 2.393 274 G HA2 0.376 4.336 3.960 0.001 0.000 0.311 274 G HA3 0.376 4.336 3.960 0.001 0.000 0.311 274 G C -0.765 174.165 174.900 0.049 0.000 1.067 274 G CA -0.383 44.723 45.100 0.010 0.000 1.000 274 G HN 0.311 nan 8.290 nan 0.000 0.422 275 Y N 3.658 123.990 120.300 0.055 0.000 2.442 275 Y HA 0.231 4.782 4.550 0.001 0.000 0.330 275 Y C 1.287 177.449 175.900 0.437 0.000 1.129 275 Y CA 0.243 58.431 58.100 0.147 0.000 1.365 275 Y CB 0.636 39.170 38.460 0.123 0.000 1.233 275 Y HN 0.646 nan 8.280 nan 0.000 0.529 276 H N 1.100 120.385 119.070 0.359 0.000 2.961 276 H HA 0.929 5.486 4.556 0.001 0.000 0.371 276 H C -1.567 173.650 175.328 -0.185 0.000 1.190 276 H CA -1.406 54.761 56.048 0.199 0.000 1.138 276 H CB 1.436 31.410 29.762 0.354 0.000 1.816 276 H HN 0.658 nan 8.280 nan 0.000 0.551 277 A N 0.413 122.905 122.820 -0.548 0.000 2.593 277 A HA 0.902 5.222 4.320 0.001 0.000 0.290 277 A C -0.349 176.634 177.584 -1.002 0.000 1.126 277 A CA -0.290 51.195 52.037 -0.921 0.000 0.695 277 A CB 1.910 19.892 19.000 -1.697 0.000 1.290 277 A HN 1.381 nan 8.150 nan 0.000 0.414 278 G N -1.407 106.420 108.800 -1.622 0.000 2.335 278 G HA2 0.679 4.640 3.960 0.001 0.000 0.291 278 G HA3 0.679 4.640 3.960 0.001 0.000 0.291 278 G C -1.336 172.931 174.900 -1.055 0.000 1.261 278 G CA 0.210 44.550 45.100 -1.267 0.000 0.871 278 G HN 2.118 nan 8.290 nan 0.000 0.491 279 F N -1.199 118.267 119.950 -0.807 0.000 2.668 279 F HA 0.733 5.260 4.527 0.001 0.000 0.309 279 F C -1.060 174.587 175.800 -0.256 0.000 1.117 279 F CA -1.565 56.058 58.000 -0.629 0.000 0.951 279 F CB 1.209 39.468 39.000 -1.235 0.000 1.323 279 F HN 0.368 nan 8.300 nan 0.000 0.451 280 N N 1.055 119.728 118.700 -0.044 0.000 2.498 280 N HA 0.209 4.949 4.740 0.001 0.000 0.287 280 N C 0.339 176.091 175.510 0.403 0.000 1.097 280 N CA -0.482 52.610 53.050 0.071 0.000 0.973 280 N CB 1.131 39.597 38.487 -0.034 0.000 1.153 280 N HN 0.847 nan 8.380 nan 0.000 0.472 281 H N 0.227 119.443 119.070 0.243 0.000 2.482 281 H HA 0.125 4.681 4.556 0.001 0.000 0.286 281 H C 1.090 176.697 175.328 0.466 0.000 1.017 281 H CA 0.138 56.457 56.048 0.452 0.000 1.322 281 H CB 0.832 30.742 29.762 0.247 0.000 1.426 281 H HN 0.674 nan 8.280 nan 0.000 0.546 282 G N -0.022 109.057 108.800 0.465 0.000 2.427 282 G HA2 0.157 4.117 3.960 0.001 0.000 0.306 282 G HA3 0.157 4.117 3.960 0.001 0.000 0.306 282 G C -1.739 173.374 174.900 0.356 0.000 1.280 282 G CA -0.960 44.385 45.100 0.409 0.000 0.837 282 G HN 0.079 nan 8.290 nan 0.000 0.482 283 F N 2.862 122.959 119.950 0.246 0.000 2.571 283 F HA 0.459 4.987 4.527 0.001 0.000 0.384 283 F C 0.355 176.305 175.800 0.250 0.000 1.058 283 F CA -0.262 57.906 58.000 0.279 0.000 1.200 283 F CB -0.017 39.146 39.000 0.272 0.000 1.077 283 F HN 0.796 nan 8.300 nan 0.000 0.558 284 N N 4.511 122.938 118.700 -0.454 0.000 3.106 284 N HA 0.444 5.185 4.740 0.001 0.000 0.253 284 N C -2.007 173.012 175.510 -0.818 0.000 1.506 284 N CA -0.881 51.801 53.050 -0.613 0.000 0.876 284 N CB 1.423 39.715 38.487 -0.325 0.000 1.452 284 N HN 0.658 nan 8.380 nan 0.000 0.542 285 C N 0.288 118.918 119.300 -1.116 0.000 2.607 285 C HA 0.920 5.381 4.460 0.001 0.000 0.350 285 C C -1.010 173.559 174.990 -0.702 0.000 1.101 285 C CA -0.027 58.344 59.018 -1.077 0.000 1.282 285 C CB -0.148 26.650 27.740 -1.570 0.000 1.825 285 C HN 0.982 nan 8.230 nan 0.000 0.460 286 A N 4.263 126.841 122.820 -0.403 0.000 2.356 286 A HA 0.871 5.192 4.320 0.001 0.000 0.323 286 A C -0.957 176.648 177.584 0.036 0.000 1.119 286 A CA -0.409 51.523 52.037 -0.176 0.000 0.790 286 A CB 1.256 20.176 19.000 -0.133 0.000 1.273 286 A HN 0.918 nan 8.150 nan 0.000 0.452 287 E N 0.496 120.793 120.200 0.161 0.000 2.238 287 E HA 0.634 4.985 4.350 0.001 0.000 0.267 287 E C -0.989 175.782 176.600 0.285 0.000 0.887 287 E CA -0.362 56.212 56.400 0.290 0.000 0.769 287 E CB 1.618 31.610 29.700 0.487 0.000 1.187 287 E HN 0.610 nan 8.360 nan 0.000 0.416 288 S N 2.089 117.971 115.700 0.304 0.000 2.579 288 S HA 0.698 5.168 4.470 0.001 0.000 0.272 288 S C -1.359 173.342 174.600 0.168 0.000 1.141 288 S CA -0.305 58.043 58.200 0.248 0.000 0.843 288 S CB 2.126 65.474 63.200 0.246 0.000 1.122 288 S HN 0.539 nan 8.310 nan 0.000 0.468 289 T N 1.744 116.358 114.554 0.100 0.000 2.718 289 T HA 0.466 4.816 4.350 0.001 0.000 0.306 289 T C -1.560 173.149 174.700 0.016 0.000 1.485 289 T CA -0.620 61.484 62.100 0.007 0.000 0.997 289 T CB 0.989 69.832 68.868 -0.042 0.000 1.504 289 T HN 0.724 nan 8.240 nan 0.000 0.497 290 N N -0.096 118.573 118.700 -0.052 0.000 2.485 290 N HA 0.848 5.588 4.740 0.001 0.000 0.280 290 N C -1.024 174.459 175.510 -0.045 0.000 1.205 290 N CA -0.565 52.419 53.050 -0.110 0.000 0.959 290 N CB 1.056 39.430 38.487 -0.189 0.000 1.206 290 N HN 0.560 nan 8.380 nan 0.000 0.545 291 F N -2.066 117.744 119.950 -0.232 0.000 2.817 291 F HA 0.844 5.372 4.527 0.001 0.000 0.317 291 F C -1.880 173.702 175.800 -0.362 0.000 1.168 291 F CA -1.283 56.547 58.000 -0.282 0.000 0.911 291 F CB 0.715 39.571 39.000 -0.239 0.000 1.337 291 F HN 0.478 nan 8.300 nan 0.000 0.464 292 A N 0.637 123.372 122.820 -0.142 0.000 2.498 292 A HA 0.882 5.202 4.320 0.001 0.000 0.298 292 A C -0.611 176.909 177.584 -0.105 0.000 1.075 292 A CA -0.192 51.689 52.037 -0.260 0.000 0.714 292 A CB 1.446 20.204 19.000 -0.404 0.000 1.299 292 A HN 1.490 nan 8.150 nan 0.000 0.407 293 T N -1.772 112.763 114.554 -0.032 0.000 2.883 293 T HA 0.513 4.863 4.350 0.001 0.000 0.284 293 T C 0.849 175.569 174.700 0.033 0.000 1.041 293 T CA -0.606 61.478 62.100 -0.027 0.000 1.007 293 T CB 1.214 70.054 68.868 -0.047 0.000 1.220 293 T HN 0.537 nan 8.240 nan 0.000 0.552 294 R N -0.470 119.988 120.500 -0.070 0.000 2.152 294 R HA 0.020 4.361 4.340 0.001 0.000 0.232 294 R C 2.673 178.954 176.300 -0.031 0.000 1.117 294 R CA 1.201 57.209 56.100 -0.153 0.000 0.981 294 R CB -0.257 29.950 30.300 -0.155 0.000 0.870 294 R HN 0.619 nan 8.270 nan 0.000 0.451 295 R N -0.231 120.309 120.500 0.068 0.000 2.120 295 R HA -0.199 4.142 4.340 0.001 0.000 0.234 295 R C 1.832 178.260 176.300 0.214 0.000 1.123 295 R CA 1.604 57.780 56.100 0.126 0.000 0.975 295 R CB -0.300 30.089 30.300 0.148 0.000 0.866 295 R HN 0.357 nan 8.270 nan 0.000 0.446 296 W N 1.099 122.437 121.300 0.063 0.000 2.392 296 W HA -0.131 4.529 4.660 0.001 0.000 0.279 296 W C 1.288 177.804 176.519 -0.005 0.000 1.225 296 W CA 1.190 58.552 57.345 0.027 0.000 1.233 296 W CB -0.130 29.311 29.460 -0.032 0.000 1.122 296 W HN 0.059 nan 8.180 nan 0.000 0.561 297 I N 0.697 121.013 120.570 -0.424 0.000 2.194 297 I HA -0.328 3.843 4.170 0.001 0.000 0.246 297 I C 2.348 178.057 176.117 -0.680 0.000 1.093 297 I CA 2.027 62.866 61.300 -0.768 0.000 1.355 297 I CB -0.640 37.148 38.000 -0.354 0.000 1.046 297 I HN -0.051 nan 8.210 nan 0.000 0.413 298 E N 0.274 120.236 120.200 -0.395 0.000 2.150 298 E HA -0.203 4.148 4.350 0.001 0.000 0.193 298 E C 1.988 178.350 176.600 -0.398 0.000 0.985 298 E CA 1.448 57.641 56.400 -0.346 0.000 0.814 298 E CB -0.234 29.300 29.700 -0.277 0.000 0.752 298 E HN 0.471 nan 8.360 nan 0.000 0.466 299 Y N -0.627 119.407 120.300 -0.443 0.000 2.181 299 Y HA -0.067 4.483 4.550 0.001 0.000 0.288 299 Y C 2.369 178.020 175.900 -0.414 0.000 1.146 299 Y CA 1.494 59.382 58.100 -0.354 0.000 1.164 299 Y CB -0.763 37.575 38.460 -0.202 0.000 0.982 299 Y HN 0.185 nan 8.280 nan 0.000 0.515 300 G N -0.274 108.092 108.800 -0.723 0.000 2.422 300 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 300 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 300 G C 1.600 176.342 174.900 -0.262 0.000 1.146 300 G CA 0.835 45.597 45.100 -0.562 0.000 0.769 300 G HN 0.317 nan 8.290 nan 0.000 0.547 301 K N -0.088 120.133 120.400 -0.298 0.000 2.148 301 K HA -0.020 4.301 4.320 0.001 0.000 0.204 301 K C 2.399 179.008 176.600 0.015 0.000 1.050 301 K CA 1.096 57.352 56.287 -0.052 0.000 0.942 301 K CB -0.024 32.424 32.500 -0.086 0.000 0.724 301 K HN 0.327 nan 8.250 nan 0.000 0.446 302 Q N -0.126 119.625 119.800 -0.082 0.000 2.282 302 Q HA 0.215 4.555 4.340 0.001 0.000 0.206 302 Q C -0.214 175.759 176.000 -0.046 0.000 0.878 302 Q CA -0.368 55.391 55.803 -0.074 0.000 0.944 302 Q CB 0.980 29.620 28.738 -0.164 0.000 1.100 302 Q HN 0.168 nan 8.270 nan 0.000 0.509 303 A N 1.217 124.035 122.820 -0.003 0.000 2.546 303 A HA 0.164 4.484 4.320 0.001 0.000 0.243 303 A C 0.232 177.855 177.584 0.065 0.000 1.063 303 A CA -0.041 52.030 52.037 0.056 0.000 0.757 303 A CB 0.272 19.342 19.000 0.117 0.000 0.991 303 A HN 0.092 nan 8.150 nan 0.000 0.503 304 V N 4.930 124.889 119.914 0.076 0.000 2.455 304 V HA 0.213 4.333 4.120 0.001 0.000 0.273 304 V C 0.358 176.514 176.094 0.103 0.000 1.045 304 V CA 0.229 62.579 62.300 0.084 0.000 0.976 304 V CB 0.236 32.114 31.823 0.092 0.000 0.993 304 V HN 0.682 nan 8.190 nan 0.000 0.475 305 L N 4.410 125.691 121.223 0.097 0.000 2.334 305 L HA 0.493 4.833 4.340 0.001 0.000 0.272 305 L C 0.308 177.245 176.870 0.112 0.000 1.020 305 L CA -0.472 54.432 54.840 0.108 0.000 0.812 305 L CB 1.689 43.811 42.059 0.105 0.000 1.264 305 L HN 0.702 nan 8.230 nan 0.000 0.439 306 C N 1.294 120.671 119.300 0.129 0.000 2.651 306 C HA 0.129 4.589 4.460 0.001 0.000 0.410 306 C C 1.745 176.822 174.990 0.145 0.000 1.372 306 C CA -0.113 59.001 59.018 0.161 0.000 1.707 306 C CB -0.330 27.540 27.740 0.217 0.000 2.501 306 C HN 0.964 nan 8.230 nan 0.000 0.598 307 S N 3.873 119.659 115.700 0.143 0.000 2.371 307 S HA -0.129 4.341 4.470 0.001 0.000 0.221 307 S C 1.743 176.409 174.600 0.109 0.000 1.036 307 S CA 1.149 59.416 58.200 0.113 0.000 0.965 307 S CB -0.866 62.394 63.200 0.100 0.000 0.845 307 S HN 1.083 nan 8.310 nan 0.000 0.475 308 C N 1.690 121.073 119.300 0.138 0.000 2.576 308 C HA 0.431 4.892 4.460 0.001 0.000 0.267 308 C C 0.964 175.989 174.990 0.059 0.000 1.364 308 C CA -1.036 58.044 59.018 0.103 0.000 1.723 308 C CB -1.356 26.464 27.740 0.132 0.000 1.778 308 C HN 0.274 nan 8.230 nan 0.000 0.572 309 R N 0.489 121.024 120.500 0.059 0.000 2.803 309 R HA 0.669 5.009 4.340 0.001 0.000 0.276 309 R C -0.053 176.270 176.300 0.038 0.000 0.978 309 R CA -0.148 55.964 56.100 0.020 0.000 0.939 309 R CB 1.328 31.616 30.300 -0.019 0.000 1.179 309 R HN 0.298 nan 8.270 nan 0.000 0.472 310 K N 0.443 120.860 120.400 0.027 0.000 2.107 310 K HA 0.211 4.532 4.320 0.001 0.000 0.251 310 K C 0.130 176.752 176.600 0.037 0.000 1.012 310 K CA 0.018 56.325 56.287 0.034 0.000 0.920 310 K CB -0.111 32.406 32.500 0.028 0.000 1.033 310 K HN 0.789 nan 8.250 nan 0.000 0.478 311 D N -1.162 119.264 120.400 0.043 0.000 3.046 311 D HA -0.124 4.517 4.640 0.001 0.000 0.210 311 D C 0.119 176.454 176.300 0.058 0.000 1.124 311 D CA 1.167 55.195 54.000 0.048 0.000 0.986 311 D CB -1.293 39.532 40.800 0.042 0.000 1.118 311 D HN 0.581 nan 8.370 nan 0.000 0.416 312 M N 0.428 120.067 119.600 0.066 0.000 2.243 312 M HA 0.193 4.674 4.480 0.001 0.000 0.341 312 M C 0.743 177.092 176.300 0.081 0.000 1.130 312 M CA -0.282 55.067 55.300 0.081 0.000 1.162 312 M CB 0.766 33.424 32.600 0.098 0.000 1.497 312 M HN -0.228 nan 8.290 nan 0.000 0.456 313 V N 3.804 123.769 119.914 0.084 0.000 2.470 313 V HA 0.166 4.287 4.120 0.001 0.000 0.276 313 V C 0.447 176.602 176.094 0.100 0.000 1.040 313 V CA -0.016 62.332 62.300 0.081 0.000 1.008 313 V CB 0.181 32.044 31.823 0.066 0.000 0.990 313 V HN 0.659 nan 8.190 nan 0.000 0.477 314 K N 5.201 125.664 120.400 0.105 0.000 2.427 314 K HA 0.661 4.982 4.320 0.001 0.000 0.252 314 K C -1.415 175.272 176.600 0.145 0.000 0.931 314 K CA -0.720 55.643 56.287 0.126 0.000 0.793 314 K CB 1.935 34.504 32.500 0.115 0.000 1.211 314 K HN 0.569 nan 8.250 nan 0.000 0.426 315 I N 2.143 122.826 120.570 0.188 0.000 2.406 315 I HA 0.111 4.281 4.170 0.001 0.000 0.290 315 I C 0.142 176.418 176.117 0.265 0.000 0.999 315 I CA -0.774 60.669 61.300 0.238 0.000 1.124 315 I CB 1.980 40.164 38.000 0.306 0.000 1.289 315 I HN 0.527 nan 8.210 nan 0.000 0.441 316 S N 6.372 122.227 115.700 0.258 0.000 2.515 316 S HA 0.106 4.577 4.470 0.001 0.000 0.285 316 S C 1.123 175.947 174.600 0.372 0.000 1.265 316 S CA -0.353 58.018 58.200 0.284 0.000 1.079 316 S CB 0.423 63.763 63.200 0.232 0.000 0.877 316 S HN 0.511 nan 8.310 nan 0.000 0.493 317 M N 3.502 123.330 119.600 0.379 0.000 2.595 317 M HA 0.022 4.503 4.480 0.001 0.000 0.248 317 M C 1.768 178.191 176.300 0.206 0.000 1.119 317 M CA 0.416 55.899 55.300 0.306 0.000 1.079 317 M CB -1.248 31.403 32.600 0.085 0.000 1.472 317 M HN 0.780 nan 8.290 nan 0.000 0.501 318 D N 0.439 121.047 120.400 0.346 0.000 2.116 318 D HA -0.171 4.470 4.640 0.001 0.000 0.193 318 D C 1.931 178.342 176.300 0.183 0.000 0.998 318 D CA 1.340 55.569 54.000 0.382 0.000 0.836 318 D CB 0.362 41.451 40.800 0.482 0.000 0.951 318 D HN 0.187 nan 8.370 nan 0.000 0.449 319 V N -0.057 119.915 119.914 0.096 0.000 2.407 319 V HA -0.239 3.882 4.120 0.001 0.000 0.248 319 V C 2.106 178.115 176.094 -0.141 0.000 1.055 319 V CA 1.575 63.818 62.300 -0.095 0.000 1.049 319 V CB -0.593 31.104 31.823 -0.210 0.000 0.662 319 V HN 0.162 nan 8.190 nan 0.000 0.455 320 F N -0.626 119.385 119.950 0.101 0.000 2.163 320 F HA -0.064 4.463 4.527 0.001 0.000 0.297 320 F C 2.268 178.136 175.800 0.114 0.000 1.094 320 F CA 1.789 59.918 58.000 0.215 0.000 1.290 320 F CB -0.554 38.536 39.000 0.149 0.000 1.017 320 F HN 0.021 nan 8.300 nan 0.000 0.483 321 V N -0.047 119.903 119.914 0.059 0.000 2.358 321 V HA -0.245 3.876 4.120 0.001 0.000 0.246 321 V C 2.437 178.538 176.094 0.011 0.000 1.047 321 V CA 1.682 63.935 62.300 -0.079 0.000 1.035 321 V CB -0.656 30.873 31.823 -0.489 0.000 0.658 321 V HN 0.221 nan 8.190 nan 0.000 0.452 322 R N 0.074 120.512 120.500 -0.105 0.000 2.083 322 R HA -0.209 4.131 4.340 0.001 0.000 0.237 322 R C 2.497 178.641 176.300 -0.261 0.000 1.137 322 R CA 2.071 57.944 56.100 -0.378 0.000 0.951 322 R CB -0.212 29.797 30.300 -0.486 0.000 0.851 322 R HN 0.459 nan 8.270 nan 0.000 0.434 323 K N -0.851 119.393 120.400 -0.260 0.000 2.062 323 K HA -0.083 4.238 4.320 0.001 0.000 0.205 323 K C 1.383 177.696 176.600 -0.479 0.000 1.051 323 K CA 1.326 57.338 56.287 -0.458 0.000 0.941 323 K CB 0.123 32.176 32.500 -0.744 0.000 0.719 323 K HN 0.100 nan 8.250 nan 0.000 0.440 324 F N -0.036 119.903 119.950 -0.019 0.000 2.717 324 F HA 0.197 4.724 4.527 0.001 0.000 0.297 324 F C 0.524 176.318 175.800 -0.011 0.000 1.113 324 F CA -0.174 57.829 58.000 0.005 0.000 1.319 324 F CB 0.772 39.804 39.000 0.054 0.000 1.097 324 F HN -0.108 nan 8.300 nan 0.000 0.595 325 Q N 0.868 120.739 119.800 0.118 0.000 2.563 325 Q HA 0.164 4.504 4.340 0.001 0.000 0.367 325 Q C -2.050 173.990 176.000 0.066 0.000 0.845 325 Q CA -1.352 54.492 55.803 0.069 0.000 1.077 325 Q CB 0.744 29.501 28.738 0.032 0.000 1.409 325 Q HN 0.057 nan 8.270 nan 0.000 0.396 326 P HA -0.241 nan 4.420 nan 0.000 0.219 326 P C 1.118 178.471 177.300 0.089 0.000 1.146 326 P CA 1.391 64.508 63.100 0.029 0.000 0.808 326 P CB 0.335 32.012 31.700 -0.037 0.000 0.779 327 E N 0.931 121.172 120.200 0.068 0.000 2.285 327 E HA -0.137 4.213 4.350 0.001 0.000 0.194 327 E C 1.649 178.303 176.600 0.091 0.000 0.997 327 E CA 0.801 57.243 56.400 0.069 0.000 0.845 327 E CB -0.521 29.205 29.700 0.042 0.000 0.782 327 E HN 0.274 nan 8.360 nan 0.000 0.491 328 R N -0.682 119.882 120.500 0.107 0.000 2.334 328 R HA 0.065 4.405 4.340 0.001 0.000 0.216 328 R C 1.653 178.067 176.300 0.191 0.000 0.905 328 R CA 0.160 56.329 56.100 0.116 0.000 1.064 328 R CB -0.236 30.109 30.300 0.074 0.000 1.046 328 R HN 0.154 nan 8.270 nan 0.000 0.508 329 Y N 2.367 122.728 120.300 0.101 0.000 2.145 329 Y HA -0.210 4.340 4.550 0.001 0.000 0.286 329 Y C 2.318 178.356 175.900 0.230 0.000 1.145 329 Y CA 1.602 59.807 58.100 0.175 0.000 1.148 329 Y CB 0.039 38.563 38.460 0.108 0.000 0.981 329 Y HN -0.183 nan 8.280 nan 0.000 0.507 330 K N -0.447 120.018 120.400 0.108 0.000 2.097 330 K HA -0.178 4.142 4.320 0.001 0.000 0.206 330 K C 2.044 178.630 176.600 -0.024 0.000 1.049 330 K CA 1.318 57.611 56.287 0.010 0.000 0.933 330 K CB -0.370 32.178 32.500 0.080 0.000 0.717 330 K HN 0.339 nan 8.250 nan 0.000 0.442 331 L N -0.001 121.243 121.223 0.035 0.000 2.027 331 L HA -0.141 4.200 4.340 0.001 0.000 0.206 331 L C 2.017 178.907 176.870 0.034 0.000 1.074 331 L CA 1.718 56.577 54.840 0.031 0.000 0.745 331 L CB -0.563 41.532 42.059 0.060 0.000 0.898 331 L HN 0.379 nan 8.230 nan 0.000 0.433 332 W N 0.685 121.914 121.300 -0.118 0.000 2.355 332 W HA -0.254 4.406 4.660 0.001 0.000 0.309 332 W C 2.644 179.059 176.519 -0.173 0.000 1.206 332 W CA 2.242 59.510 57.345 -0.128 0.000 1.284 332 W CB -0.199 29.195 29.460 -0.109 0.000 1.145 332 W HN 0.053 nan 8.180 nan 0.000 0.502 333 K N 0.031 120.230 120.400 -0.335 0.000 2.147 333 K HA -0.139 4.181 4.320 0.001 0.000 0.205 333 K C 1.996 178.366 176.600 -0.384 0.000 1.049 333 K CA 1.503 57.461 56.287 -0.549 0.000 0.936 333 K CB -0.446 31.770 32.500 -0.473 0.000 0.722 333 K HN 0.155 nan 8.250 nan 0.000 0.446 334 A N -0.136 122.537 122.820 -0.244 0.000 2.206 334 A HA 0.156 4.476 4.320 0.001 0.000 0.211 334 A C 1.316 178.794 177.584 -0.176 0.000 1.158 334 A CA 0.908 52.844 52.037 -0.170 0.000 0.761 334 A CB -0.379 18.561 19.000 -0.100 0.000 0.801 334 A HN 0.524 nan 8.150 nan 0.000 0.473 335 G N -0.656 107.998 108.800 -0.244 0.000 2.143 335 G HA2 -0.272 3.689 3.960 0.001 0.000 0.249 335 G HA3 -0.272 3.689 3.960 0.001 0.000 0.249 335 G C 0.556 175.385 174.900 -0.118 0.000 0.981 335 G CA 0.676 45.651 45.100 -0.208 0.000 0.665 335 G HN 0.559 nan 8.290 nan 0.000 0.528 336 K N 0.030 120.381 120.400 -0.082 0.000 2.440 336 K HA 0.169 4.490 4.320 0.001 0.000 0.206 336 K C -0.131 176.467 176.600 -0.004 0.000 1.025 336 K CA -0.304 55.960 56.287 -0.038 0.000 1.135 336 K CB 0.604 33.085 32.500 -0.032 0.000 0.856 336 K HN 0.215 nan 8.250 nan 0.000 0.502 337 D N 2.153 122.568 120.400 0.025 0.000 2.411 337 D HA 0.020 4.660 4.640 0.001 0.000 0.225 337 D C -0.265 176.056 176.300 0.033 0.000 1.156 337 D CA -0.177 53.864 54.000 0.069 0.000 0.874 337 D CB 0.500 41.415 40.800 0.192 0.000 1.034 337 D HN 0.171 nan 8.370 nan 0.000 0.502 338 N N 1.131 119.834 118.700 0.004 0.000 2.321 338 N HA 0.023 4.764 4.740 0.001 0.000 0.242 338 N C -0.350 175.138 175.510 -0.036 0.000 1.141 338 N CA -0.506 52.533 53.050 -0.018 0.000 0.864 338 N CB 0.086 38.560 38.487 -0.021 0.000 1.100 338 N HN 0.004 nan 8.380 nan 0.000 0.510 339 T N 0.645 115.176 114.554 -0.039 0.000 2.866 339 T HA 0.053 4.404 4.350 0.001 0.000 0.293 339 T C 0.222 174.857 174.700 -0.107 0.000 1.005 339 T CA -0.008 62.050 62.100 -0.070 0.000 1.162 339 T CB 0.732 69.552 68.868 -0.080 0.000 0.968 339 T HN -0.005 nan 8.240 nan 0.000 0.530 340 V N 5.441 125.286 119.914 -0.116 0.000 2.439 340 V HA 0.330 4.450 4.120 0.001 0.000 0.282 340 V C 0.587 176.551 176.094 -0.216 0.000 1.039 340 V CA -0.789 61.420 62.300 -0.152 0.000 0.913 340 V CB 1.216 32.971 31.823 -0.113 0.000 0.983 340 V HN 0.746 nan 8.190 nan 0.000 0.460 341 I N 3.903 124.274 120.570 -0.333 0.000 2.416 341 I HA 0.183 4.353 4.170 0.001 0.000 0.288 341 I C 0.145 175.987 176.117 -0.458 0.000 1.051 341 I CA 0.026 61.042 61.300 -0.473 0.000 1.375 341 I CB 0.752 38.259 38.000 -0.822 0.000 1.407 341 I HN 0.565 nan 8.210 nan 0.000 0.516 342 D N 6.036 126.255 120.400 -0.302 0.000 2.396 342 D HA 0.098 4.739 4.640 0.001 0.000 0.225 342 D C 1.030 177.258 176.300 -0.121 0.000 1.121 342 D CA -0.177 53.711 54.000 -0.186 0.000 0.853 342 D CB 0.569 41.322 40.800 -0.078 0.000 1.043 342 D HN 0.408 nan 8.370 nan 0.000 0.500 343 H N 1.946 121.056 119.070 0.066 0.000 2.545 343 H HA -0.068 4.488 4.556 0.001 0.000 0.282 343 H C 1.680 177.106 175.328 0.164 0.000 1.020 343 H CA 1.470 57.618 56.048 0.166 0.000 1.243 343 H CB 0.043 29.892 29.762 0.146 0.000 1.377 343 H HN 0.496 nan 8.280 nan 0.000 0.581 344 T N -1.578 113.091 114.554 0.190 0.000 3.043 344 T HA 0.073 4.423 4.350 0.001 0.000 0.263 344 T C 1.102 175.969 174.700 0.278 0.000 1.094 344 T CA -0.110 62.082 62.100 0.153 0.000 1.127 344 T CB -0.229 68.676 68.868 0.063 0.000 0.905 344 T HN 0.023 nan 8.240 nan 0.000 0.490 345 L N 3.586 124.921 121.223 0.187 0.000 2.410 345 L HA 0.326 4.667 4.340 0.001 0.000 0.273 345 L C -1.917 174.970 176.870 0.029 0.000 1.152 345 L CA -2.191 52.717 54.840 0.113 0.000 0.855 345 L CB 0.420 42.504 42.059 0.042 0.000 1.129 345 L HN 0.125 nan 8.230 nan 0.000 0.463 346 P HA 0.023 nan 4.420 nan 0.000 0.274 346 P C -0.194 177.022 177.300 -0.141 0.000 1.256 346 P CA -0.457 62.460 63.100 -0.305 0.000 0.795 346 P CB 0.551 32.175 31.700 -0.126 0.000 1.038 347 T N 1.423 115.903 114.554 -0.122 0.000 2.926 347 T HA 0.116 4.467 4.350 0.001 0.000 0.307 347 T C -1.231 173.462 174.700 -0.012 0.000 1.059 347 T CA -1.474 60.611 62.100 -0.026 0.000 1.122 347 T CB -0.324 68.554 68.868 0.017 0.000 0.972 347 T HN 0.288 nan 8.240 nan 0.000 0.545 348 P HA -0.106 nan 4.420 nan 0.000 0.217 348 P C 0.889 178.193 177.300 0.007 0.000 1.148 348 P CA 1.210 64.314 63.100 0.005 0.000 0.828 348 P CB 0.122 31.828 31.700 0.009 0.000 0.783 349 E N -0.041 120.162 120.200 0.006 0.000 2.331 349 E HA -0.085 4.266 4.350 0.001 0.000 0.199 349 E C 2.033 178.659 176.600 0.042 0.000 1.008 349 E CA 1.171 57.576 56.400 0.008 0.000 0.843 349 E CB -0.876 28.824 29.700 -0.001 0.000 0.761 349 E HN 0.268 nan 8.360 nan 0.000 0.507 350 A N 0.751 123.613 122.820 0.070 0.000 2.167 350 A HA 0.167 4.487 4.320 0.001 0.000 0.214 350 A C 2.258 179.920 177.584 0.130 0.000 1.151 350 A CA 0.936 53.076 52.037 0.172 0.000 0.735 350 A CB -0.398 18.659 19.000 0.095 0.000 0.802 350 A HN 0.281 nan 8.150 nan 0.000 0.467 351 A N 0.249 123.090 122.820 0.034 0.000 1.948 351 A HA -0.262 4.058 4.320 0.001 0.000 0.220 351 A C 1.914 179.470 177.584 -0.047 0.000 1.177 351 A CA 1.869 53.908 52.037 0.004 0.000 0.636 351 A CB -0.607 18.386 19.000 -0.011 0.000 0.815 351 A HN 0.661 nan 8.150 nan 0.000 0.449 352 E N -1.108 119.000 120.200 -0.154 0.000 2.164 352 E HA -0.258 4.092 4.350 0.001 0.000 0.206 352 E C 1.242 177.608 176.600 -0.389 0.000 1.032 352 E CA 1.929 58.113 56.400 -0.359 0.000 0.832 352 E CB -0.232 29.071 29.700 -0.662 0.000 0.742 352 E HN 0.751 nan 8.360 nan 0.000 0.460 353 F N -0.460 119.512 119.950 0.038 0.000 2.749 353 F HA 0.261 4.788 4.527 0.001 0.000 0.300 353 F C 0.745 176.576 175.800 0.051 0.000 1.103 353 F CA -0.286 57.755 58.000 0.068 0.000 1.342 353 F CB 0.413 39.494 39.000 0.135 0.000 1.098 353 F HN -0.107 nan 8.300 nan 0.000 0.586 354 L N 0.000 121.315 121.223 0.154 0.000 2.949 354 L HA 0.000 4.340 4.340 0.001 0.000 0.249 354 L CA 0.000 54.900 54.840 0.101 0.000 0.813 354 L CB 0.000 42.109 42.059 0.084 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502