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 1pii_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTVLAKIVA DKAIWVEARK QQQPLASFQN EVQPSTRHFY DALQGARTAF DATA SEQUENCE ILECKKASPS KGVIRDDFDP ARIAAIYKHY ASAISVLTDE KYFQGSFNFL DATA SEQUENCE PIVSQIAPQP ILCKDFIIDP YQIYLARYYQ ADACLLMLSV LDDDQYRQLA DATA SEQUENCE AVAHSLEMGV LTEVSNEEEQ ERAIALGAKV VGINNRDLRD LSIDLNRTRE DATA SEQUENCE LAPKLGHNVT VISESGINTY AQVRELSHFA NGFLIGSALM AHDDLHAAVR DATA SEQUENCE RVLLGENKVC GLTRGQDAKA AYDAGAIYGG LIFVATSPRC VNVEQAQEVM DATA SEQUENCE AAAPLQYVGV FRNHDIADVV DKAKVLSLAA VQLHGNEEQL YIDTLREALP DATA SEQUENCE AHVAIWKALS VGETLPAREF QHVDKYVLDN GQGGSGQRFD WSLLNGQSLG DATA SEQUENCE NVLLAGGLGA DNCVEAAQTG CAGLDFNSAV ESQPGIKDAR LLASVFQTLR DATA SEQUENCE AY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 Q N 0.852 120.652 119.800 0.000 0.000 2.241 2 Q HA 0.692 5.022 4.340 -0.018 0.000 0.254 2 Q C -0.147 175.848 176.000 -0.009 0.000 0.917 2 Q CA -0.436 55.365 55.803 -0.004 0.000 0.919 2 Q CB 1.510 30.246 28.738 -0.003 0.000 1.237 2 Q HN 0.824 nan 8.270 nan 0.000 0.434 3 T N -1.665 112.881 114.554 -0.014 0.000 2.726 3 T HA 0.098 4.437 4.350 -0.018 0.000 0.294 3 T C 1.302 175.978 174.700 -0.039 0.000 1.013 3 T CA -0.714 61.374 62.100 -0.020 0.000 0.996 3 T CB 0.507 69.365 68.868 -0.017 0.000 1.016 3 T HN 0.358 nan 8.240 nan 0.000 0.529 4 V N 0.947 120.832 119.914 -0.048 0.000 2.295 4 V HA -0.094 4.016 4.120 -0.018 0.000 0.246 4 V C 2.659 178.657 176.094 -0.159 0.000 1.049 4 V CA 1.537 63.784 62.300 -0.089 0.000 1.024 4 V CB -1.016 30.761 31.823 -0.075 0.000 0.648 4 V HN 0.785 nan 8.190 nan 0.000 0.447 5 L N 0.010 121.162 121.223 -0.118 0.000 2.013 5 L HA -0.256 4.074 4.340 -0.018 0.000 0.212 5 L C 2.601 179.383 176.870 -0.147 0.000 1.073 5 L CA 2.239 56.998 54.840 -0.135 0.000 0.753 5 L CB -0.640 41.401 42.059 -0.030 0.000 0.890 5 L HN 0.410 nan 8.230 nan 0.000 0.432 6 A N -0.179 122.591 122.820 -0.083 0.000 1.933 6 A HA -0.285 4.025 4.320 -0.018 0.000 0.218 6 A C 2.219 179.758 177.584 -0.076 0.000 1.175 6 A CA 2.065 54.068 52.037 -0.057 0.000 0.628 6 A CB -0.426 18.558 19.000 -0.028 0.000 0.814 6 A HN 0.378 nan 8.150 nan 0.000 0.444 7 K N 0.121 120.463 120.400 -0.095 0.000 2.057 7 K HA 0.028 4.337 4.320 -0.018 0.000 0.206 7 K C 1.575 178.088 176.600 -0.145 0.000 1.050 7 K CA 1.500 57.744 56.287 -0.072 0.000 0.935 7 K CB -0.508 31.971 32.500 -0.034 0.000 0.715 7 K HN 0.466 nan 8.250 nan 0.000 0.439 8 I N -0.182 120.145 120.570 -0.405 0.000 2.252 8 I HA -0.235 3.925 4.170 -0.018 0.000 0.245 8 I C 2.013 177.913 176.117 -0.362 0.000 1.102 8 I CA 0.789 61.681 61.300 -0.680 0.000 1.385 8 I CB -0.099 37.189 38.000 -1.186 0.000 1.064 8 I HN -0.047 nan 8.210 nan 0.000 0.414 9 V N 0.778 120.522 119.914 -0.283 0.000 2.427 9 V HA -0.262 3.847 4.120 -0.018 0.000 0.248 9 V C 2.654 178.742 176.094 -0.010 0.000 1.051 9 V CA 1.854 64.092 62.300 -0.102 0.000 1.048 9 V CB -0.773 31.028 31.823 -0.037 0.000 0.666 9 V HN 0.489 nan 8.190 nan 0.000 0.456 10 A N -0.290 122.524 122.820 -0.010 0.000 1.940 10 A HA -0.262 4.048 4.320 -0.018 0.000 0.219 10 A C 1.947 179.573 177.584 0.070 0.000 1.176 10 A CA 2.123 54.180 52.037 0.033 0.000 0.631 10 A CB -0.538 18.479 19.000 0.029 0.000 0.814 10 A HN 0.538 nan 8.150 nan 0.000 0.446 11 D N -0.948 119.504 120.400 0.086 0.000 2.224 11 D HA -0.056 4.573 4.640 -0.018 0.000 0.205 11 D C 1.882 178.294 176.300 0.188 0.000 0.965 11 D CA 1.216 55.307 54.000 0.152 0.000 0.852 11 D CB -0.084 40.862 40.800 0.244 0.000 0.947 11 D HN 0.487 nan 8.370 nan 0.000 0.494 12 K N 0.942 121.430 120.400 0.147 0.000 2.097 12 K HA -0.014 4.296 4.320 -0.018 0.000 0.205 12 K C 1.870 178.628 176.600 0.264 0.000 1.050 12 K CA 1.189 57.600 56.287 0.207 0.000 0.938 12 K CB -0.184 32.410 32.500 0.157 0.000 0.718 12 K HN -0.008 nan 8.250 nan 0.000 0.442 13 A N 0.728 123.655 122.820 0.179 0.000 1.908 13 A HA -0.156 4.153 4.320 -0.018 0.000 0.218 13 A C 2.161 179.834 177.584 0.149 0.000 1.181 13 A CA 1.761 53.890 52.037 0.154 0.000 0.627 13 A CB -0.668 18.391 19.000 0.099 0.000 0.818 13 A HN 0.362 nan 8.150 nan 0.000 0.445 14 I N -2.830 117.830 120.570 0.151 0.000 2.202 14 I HA -0.249 3.910 4.170 -0.018 0.000 0.242 14 I C 2.380 178.596 176.117 0.164 0.000 1.091 14 I CA 1.493 62.866 61.300 0.121 0.000 1.368 14 I CB -0.304 37.760 38.000 0.106 0.000 1.058 14 I HN 0.698 nan 8.210 nan 0.000 0.410 15 W N 1.034 122.369 121.300 0.059 0.000 2.338 15 W HA -0.235 4.415 4.660 -0.017 0.000 0.304 15 W C 2.397 178.952 176.519 0.060 0.000 1.212 15 W CA 1.671 59.058 57.345 0.070 0.000 1.264 15 W CB -0.288 29.239 29.460 0.112 0.000 1.142 15 W HN -0.164 nan 8.180 nan 0.000 0.512 16 V N 0.917 121.088 119.914 0.429 0.000 2.255 16 V HA -0.337 3.772 4.120 -0.018 0.000 0.247 16 V C 2.218 178.244 176.094 -0.114 0.000 1.051 16 V CA 2.432 64.867 62.300 0.225 0.000 1.018 16 V CB -0.992 31.013 31.823 0.303 0.000 0.641 16 V HN 0.076 nan 8.190 nan 0.000 0.445 17 E N 0.255 120.411 120.200 -0.073 0.000 2.085 17 E HA -0.164 4.176 4.350 -0.018 0.000 0.194 17 E C 2.210 178.697 176.600 -0.188 0.000 0.994 17 E CA 1.583 57.906 56.400 -0.128 0.000 0.801 17 E CB -0.676 28.990 29.700 -0.057 0.000 0.743 17 E HN 0.594 nan 8.360 nan 0.000 0.453 18 A N 0.467 123.166 122.820 -0.202 0.000 1.897 18 A HA -0.123 4.187 4.320 -0.018 0.000 0.215 18 A C 2.148 179.534 177.584 -0.330 0.000 1.181 18 A CA 1.661 53.556 52.037 -0.237 0.000 0.620 18 A CB -0.367 18.499 19.000 -0.223 0.000 0.821 18 A HN 0.105 nan 8.150 nan 0.000 0.443 19 R N 0.337 120.531 120.500 -0.510 0.000 2.120 19 R HA -0.052 4.277 4.340 -0.018 0.000 0.234 19 R C 1.744 177.850 176.300 -0.323 0.000 1.123 19 R CA 1.949 57.737 56.100 -0.521 0.000 0.975 19 R CB -0.456 29.306 30.300 -0.897 0.000 0.866 19 R HN 0.513 nan 8.270 nan 0.000 0.446 20 K N -0.707 119.407 120.400 -0.476 0.000 2.217 20 K HA -0.075 4.234 4.320 -0.018 0.000 0.202 20 K C 2.007 178.465 176.600 -0.236 0.000 1.051 20 K CA 1.042 57.008 56.287 -0.534 0.000 0.952 20 K CB 0.067 32.171 32.500 -0.659 0.000 0.736 20 K HN 0.061 nan 8.250 nan 0.000 0.453 21 Q N 0.720 120.397 119.800 -0.205 0.000 2.046 21 Q HA -0.156 4.173 4.340 -0.018 0.000 0.200 21 Q C 1.919 177.863 176.000 -0.094 0.000 0.975 21 Q CA 1.522 57.247 55.803 -0.131 0.000 0.836 21 Q CB 0.023 28.687 28.738 -0.123 0.000 0.896 21 Q HN 0.313 nan 8.270 nan 0.000 0.428 22 Q N -0.493 119.243 119.800 -0.107 0.000 2.297 22 Q HA -0.096 4.233 4.340 -0.018 0.000 0.204 22 Q C 0.155 176.137 176.000 -0.030 0.000 0.962 22 Q CA 0.812 56.571 55.803 -0.074 0.000 0.879 22 Q CB 0.357 29.030 28.738 -0.108 0.000 0.947 22 Q HN 0.259 nan 8.270 nan 0.000 0.462 23 Q N 0.878 120.683 119.800 0.008 0.000 3.825 23 Q HA 0.296 4.625 4.340 -0.018 0.000 0.218 23 Q C -2.610 173.554 176.000 0.273 0.000 0.882 23 Q CA -1.967 53.894 55.803 0.096 0.000 0.766 23 Q CB 1.416 30.182 28.738 0.047 0.000 1.497 23 Q HN 0.090 nan 8.270 nan 0.000 0.428 24 P HA -0.094 nan 4.420 nan 0.000 0.266 24 P C 0.664 178.081 177.300 0.194 0.000 1.193 24 P CA -0.150 63.023 63.100 0.120 0.000 0.770 24 P CB 0.825 32.532 31.700 0.012 0.000 0.836 25 L N 3.794 125.085 121.223 0.113 0.000 2.042 25 L HA -0.200 4.129 4.340 -0.018 0.000 0.210 25 L C 2.377 178.941 176.870 -0.509 0.000 1.076 25 L CA 2.411 57.054 54.840 -0.328 0.000 0.749 25 L CB -1.620 40.328 42.059 -0.185 0.000 0.893 25 L HN 0.485 nan 8.230 nan 0.000 0.432 26 A N -1.000 121.674 122.820 -0.243 0.000 1.986 26 A HA -0.274 4.036 4.320 -0.018 0.000 0.220 26 A C 2.429 179.918 177.584 -0.158 0.000 1.171 26 A CA 2.106 54.025 52.037 -0.196 0.000 0.640 26 A CB -1.139 17.794 19.000 -0.112 0.000 0.811 26 A HN 0.679 nan 8.150 nan 0.000 0.451 27 S N -1.226 114.426 115.700 -0.081 0.000 2.555 27 S HA 0.063 4.523 4.470 -0.018 0.000 0.230 27 S C 1.012 175.651 174.600 0.065 0.000 0.978 27 S CA 1.081 59.288 58.200 0.012 0.000 0.934 27 S CB -0.537 62.701 63.200 0.064 0.000 0.766 27 S HN 1.133 nan 8.310 nan 0.000 0.533 28 F N -1.502 118.329 119.950 -0.198 0.000 3.021 28 F HA 0.468 4.984 4.527 -0.018 0.000 0.376 28 F C 1.535 177.223 175.800 -0.187 0.000 1.075 28 F CA -0.442 57.416 58.000 -0.237 0.000 1.073 28 F CB -0.200 38.484 39.000 -0.526 0.000 1.243 28 F HN 0.120 nan 8.300 nan 0.000 0.540 29 Q N 1.844 121.249 119.800 -0.659 0.000 2.062 29 Q HA -0.242 4.087 4.340 -0.018 0.000 0.209 29 Q C 1.489 177.346 176.000 -0.239 0.000 0.996 29 Q CA 2.714 58.171 55.803 -0.578 0.000 0.859 29 Q CB -0.274 28.059 28.738 -0.673 0.000 0.920 29 Q HN 0.525 nan 8.270 nan 0.000 0.415 30 N N 0.220 118.820 118.700 -0.166 0.000 2.205 30 N HA -0.157 4.572 4.740 -0.018 0.000 0.186 30 N C 1.065 176.572 175.510 -0.005 0.000 1.015 30 N CA 1.457 54.462 53.050 -0.075 0.000 0.862 30 N CB -0.113 38.334 38.487 -0.066 0.000 0.986 30 N HN 0.510 nan 8.380 nan 0.000 0.429 31 E N 0.528 120.751 120.200 0.039 0.000 2.479 31 E HA 0.079 4.418 4.350 -0.018 0.000 0.193 31 E C 0.196 176.881 176.600 0.142 0.000 1.049 31 E CA -0.051 56.405 56.400 0.093 0.000 0.870 31 E CB 0.139 29.907 29.700 0.113 0.000 0.944 31 E HN 0.000 nan 8.360 nan 0.000 0.492 32 V N 3.196 123.201 119.914 0.151 0.000 2.455 32 V HA 0.042 4.152 4.120 -0.018 0.000 0.273 32 V C 0.278 176.448 176.094 0.127 0.000 1.045 32 V CA -0.057 62.364 62.300 0.202 0.000 0.976 32 V CB 1.053 33.040 31.823 0.273 0.000 0.993 32 V HN 0.122 nan 8.190 nan 0.000 0.475 33 Q N 5.335 125.193 119.800 0.096 0.000 2.297 33 Q HA 0.544 4.873 4.340 -0.018 0.000 0.269 33 Q C -2.510 173.522 176.000 0.054 0.000 1.051 33 Q CA -2.322 53.520 55.803 0.064 0.000 0.869 33 Q CB 1.415 30.178 28.738 0.043 0.000 1.346 33 Q HN 0.393 nan 8.270 nan 0.000 0.457 34 P HA 0.011 nan 4.420 nan 0.000 0.270 34 P C -0.259 177.043 177.300 0.003 0.000 1.223 34 P CA -0.032 63.086 63.100 0.029 0.000 0.785 34 P CB 0.520 32.239 31.700 0.031 0.000 0.923 35 S N 0.338 116.026 115.700 -0.020 0.000 2.562 35 S HA 0.111 4.570 4.470 -0.018 0.000 0.281 35 S C 1.008 175.555 174.600 -0.089 0.000 1.333 35 S CA 0.346 58.512 58.200 -0.056 0.000 1.052 35 S CB -0.343 62.807 63.200 -0.084 0.000 0.884 35 S HN 0.581 nan 8.310 nan 0.000 0.506 36 T N 2.203 116.696 114.554 -0.103 0.000 3.105 36 T HA 0.348 4.688 4.350 -0.018 0.000 0.253 36 T C 0.505 175.046 174.700 -0.264 0.000 1.047 36 T CA -0.375 61.650 62.100 -0.126 0.000 0.944 36 T CB -0.094 68.750 68.868 -0.040 0.000 1.016 36 T HN 0.574 nan 8.240 nan 0.000 0.544 37 R N 0.452 120.763 120.500 -0.316 0.000 2.720 37 R HA 0.547 4.877 4.340 -0.018 0.000 0.272 37 R C -1.132 174.815 176.300 -0.588 0.000 0.991 37 R CA -0.805 55.093 56.100 -0.337 0.000 1.010 37 R CB 0.763 31.006 30.300 -0.095 0.000 1.141 37 R HN 0.364 nan 8.270 nan 0.000 0.494 38 H N 1.271 120.374 119.070 0.056 0.000 2.632 38 H HA 0.093 4.639 4.556 -0.016 0.000 0.258 38 H C 0.091 175.467 175.328 0.079 0.000 1.278 38 H CA -0.344 55.745 56.048 0.068 0.000 1.352 38 H CB 0.424 30.221 29.762 0.058 0.000 1.418 38 H HN 0.587 nan 8.280 nan 0.000 0.513 39 F N 1.659 121.570 119.950 -0.066 0.000 2.043 39 F HA -0.350 4.167 4.527 -0.016 0.000 0.297 39 F C 1.169 176.967 175.800 -0.004 0.000 1.121 39 F CA 1.735 59.670 58.000 -0.109 0.000 1.199 39 F CB -0.164 38.678 39.000 -0.264 0.000 0.968 39 F HN 0.465 nan 8.300 nan 0.000 0.478 40 Y N 0.817 121.188 120.300 0.118 0.000 2.165 40 Y HA -0.240 4.300 4.550 -0.017 0.000 0.286 40 Y C 2.381 178.236 175.900 -0.075 0.000 1.155 40 Y CA 1.777 59.870 58.100 -0.013 0.000 1.164 40 Y CB -1.431 37.096 38.460 0.112 0.000 0.978 40 Y HN 0.197 nan 8.280 nan 0.000 0.513 41 D N -0.667 119.837 120.400 0.173 0.000 2.144 41 D HA -0.102 4.528 4.640 -0.018 0.000 0.200 41 D C 2.163 178.463 176.300 -0.001 0.000 0.978 41 D CA 1.293 55.338 54.000 0.075 0.000 0.833 41 D CB -0.255 40.587 40.800 0.072 0.000 0.961 41 D HN 0.292 nan 8.370 nan 0.000 0.470 42 A N -0.085 122.718 122.820 -0.029 0.000 2.172 42 A HA -0.035 4.274 4.320 -0.018 0.000 0.216 42 A C 1.833 179.346 177.584 -0.118 0.000 1.154 42 A CA 0.742 52.743 52.037 -0.060 0.000 0.701 42 A CB -0.409 18.554 19.000 -0.061 0.000 0.789 42 A HN 0.244 nan 8.150 nan 0.000 0.465 43 L N -1.530 119.583 121.223 -0.184 0.000 2.554 43 L HA 0.111 4.440 4.340 -0.018 0.000 0.225 43 L C 0.782 177.573 176.870 -0.132 0.000 1.104 43 L CA -0.071 54.647 54.840 -0.202 0.000 0.866 43 L CB -0.089 41.784 42.059 -0.310 0.000 1.047 43 L HN 0.316 nan 8.230 nan 0.000 0.468 44 Q N 0.121 119.866 119.800 -0.091 0.000 2.259 44 Q HA 0.615 4.944 4.340 -0.018 0.000 0.246 44 Q C 0.028 175.990 176.000 -0.064 0.000 0.920 44 Q CA 0.392 56.155 55.803 -0.068 0.000 0.895 44 Q CB 1.776 30.488 28.738 -0.043 0.000 1.220 44 Q HN 0.172 nan 8.270 nan 0.000 0.439 45 G N -0.375 108.387 108.800 -0.064 0.000 2.347 45 G HA2 0.354 4.304 3.960 -0.018 0.000 0.303 45 G HA3 0.354 4.304 3.960 -0.018 0.000 0.303 45 G C -0.242 174.620 174.900 -0.062 0.000 1.481 45 G CA -0.266 44.799 45.100 -0.058 0.000 0.914 45 G HN 0.615 nan 8.290 nan 0.000 0.638 46 A N 0.376 123.164 122.820 -0.054 0.000 1.842 46 A HA 0.103 4.412 4.320 -0.018 0.000 0.217 46 A C 1.626 179.169 177.584 -0.068 0.000 1.206 46 A CA 1.706 53.712 52.037 -0.052 0.000 0.630 46 A CB -0.622 18.354 19.000 -0.041 0.000 0.839 46 A HN 0.791 nan 8.150 nan 0.000 0.447 47 R N 0.022 120.473 120.500 -0.081 0.000 2.698 47 R HA 0.223 4.552 4.340 -0.018 0.000 0.266 47 R C -0.197 176.017 176.300 -0.145 0.000 1.026 47 R CA 0.202 56.228 56.100 -0.123 0.000 1.102 47 R CB 0.030 30.260 30.300 -0.117 0.000 0.978 47 R HN 0.374 nan 8.270 nan 0.000 0.436 48 T N 1.895 116.334 114.554 -0.190 0.000 2.928 48 T HA 0.178 4.517 4.350 -0.018 0.000 0.305 48 T C 0.036 174.582 174.700 -0.255 0.000 1.035 48 T CA 0.024 62.004 62.100 -0.200 0.000 1.145 48 T CB 0.747 69.577 68.868 -0.063 0.000 0.963 48 T HN 0.618 nan 8.240 nan 0.000 0.545 49 A N 3.128 125.761 122.820 -0.311 0.000 2.294 49 A HA 0.803 5.112 4.320 -0.018 0.000 0.330 49 A C -0.912 176.419 177.584 -0.421 0.000 1.133 49 A CA -0.587 51.304 52.037 -0.243 0.000 0.836 49 A CB 0.557 19.443 19.000 -0.191 0.000 1.190 49 A HN 0.713 nan 8.150 nan 0.000 0.492 50 F N 0.290 120.267 119.950 0.044 0.000 2.529 50 F HA 0.520 5.037 4.527 -0.017 0.000 0.320 50 F C -0.117 175.694 175.800 0.018 0.000 1.118 50 F CA -0.250 57.796 58.000 0.077 0.000 0.915 50 F CB 2.055 41.102 39.000 0.078 0.000 1.161 50 F HN 0.316 nan 8.300 nan 0.000 0.445 51 I N 5.287 125.965 120.570 0.179 0.000 2.330 51 I HA 0.304 4.463 4.170 -0.018 0.000 0.286 51 I C -0.829 175.326 176.117 0.063 0.000 1.025 51 I CA -0.343 61.020 61.300 0.106 0.000 1.197 51 I CB 0.801 38.867 38.000 0.110 0.000 1.358 51 I HN 0.343 nan 8.210 nan 0.000 0.467 52 L N 6.288 127.455 121.223 -0.092 0.000 2.312 52 L HA 0.452 4.781 4.340 -0.018 0.000 0.281 52 L C 0.169 176.900 176.870 -0.231 0.000 1.070 52 L CA -0.371 54.251 54.840 -0.364 0.000 0.805 52 L CB 1.335 42.761 42.059 -1.055 0.000 1.174 52 L HN 0.583 nan 8.230 nan 0.000 0.434 53 E N 1.801 121.999 120.200 -0.003 0.000 2.179 53 E HA 0.233 4.572 4.350 -0.018 0.000 0.275 53 E C -1.367 175.494 176.600 0.436 0.000 0.945 53 E CA -0.710 55.813 56.400 0.205 0.000 0.792 53 E CB 1.916 31.704 29.700 0.146 0.000 1.125 53 E HN 0.651 nan 8.360 nan 0.000 0.397 54 C N 6.415 125.950 119.300 0.391 0.000 2.203 54 C HA 0.509 4.959 4.460 -0.018 0.000 0.325 54 C C -0.723 174.514 174.990 0.411 0.000 1.156 54 C CA -0.409 58.840 59.018 0.384 0.000 1.597 54 C CB -1.207 26.678 27.740 0.241 0.000 2.148 54 C HN 0.627 nan 8.230 nan 0.000 0.472 55 K N 5.250 125.891 120.400 0.402 0.000 2.482 55 K HA 0.286 4.596 4.320 -0.018 0.000 0.251 55 K C 0.221 176.841 176.600 0.033 0.000 0.936 55 K CA -0.420 56.005 56.287 0.231 0.000 0.791 55 K CB 1.453 34.102 32.500 0.248 0.000 1.213 55 K HN 0.772 nan 8.250 nan 0.000 0.428 56 K N 2.183 122.340 120.400 -0.404 0.000 2.128 56 K HA 0.196 4.505 4.320 -0.018 0.000 0.202 56 K C 0.036 176.507 176.600 -0.215 0.000 1.050 56 K CA 0.830 56.737 56.287 -0.634 0.000 0.966 56 K CB 0.350 32.172 32.500 -1.130 0.000 0.759 56 K HN 0.550 nan 8.250 nan 0.000 0.454 57 A N 0.040 122.788 122.820 -0.121 0.000 2.583 57 A HA 0.586 4.895 4.320 -0.018 0.000 0.289 57 A C -1.195 176.293 177.584 -0.159 0.000 1.151 57 A CA -0.488 51.482 52.037 -0.112 0.000 0.695 57 A CB 1.575 20.493 19.000 -0.137 0.000 1.290 57 A HN 0.264 nan 8.150 nan 0.000 0.419 58 S N -0.949 114.592 115.700 -0.265 0.000 2.618 58 S HA 0.751 5.210 4.470 -0.018 0.000 0.277 58 S C -2.776 171.569 174.600 -0.424 0.000 1.138 58 S CA -1.069 56.821 58.200 -0.518 0.000 0.844 58 S CB 1.706 64.792 63.200 -0.189 0.000 1.127 58 S HN 0.240 nan 8.310 nan 0.000 0.474 59 P HA 0.117 nan 4.420 nan 0.000 0.241 59 P C 0.936 178.171 177.300 -0.107 0.000 1.191 59 P CA 0.661 63.640 63.100 -0.201 0.000 0.771 59 P CB -0.001 31.612 31.700 -0.146 0.000 0.929 60 S N -2.412 113.231 115.700 -0.095 0.000 2.539 60 S HA 0.270 4.729 4.470 -0.018 0.000 0.221 60 S C 1.296 175.876 174.600 -0.033 0.000 0.987 60 S CA -0.109 58.067 58.200 -0.040 0.000 0.929 60 S CB -0.056 63.138 63.200 -0.010 0.000 0.832 60 S HN -0.012 nan 8.310 nan 0.000 0.492 61 K N 0.470 120.840 120.400 -0.051 0.000 2.491 61 K HA 0.442 4.752 4.320 -0.018 0.000 0.211 61 K C 1.055 177.625 176.600 -0.050 0.000 1.210 61 K CA 0.383 56.647 56.287 -0.037 0.000 1.003 61 K CB 1.171 33.657 32.500 -0.024 0.000 1.009 61 K HN 0.400 nan 8.250 nan 0.000 0.577 62 G N 1.109 109.862 108.800 -0.077 0.000 2.569 62 G HA2 -0.297 3.652 3.960 -0.018 0.000 0.259 62 G HA3 -0.297 3.652 3.960 -0.018 0.000 0.259 62 G C -0.312 174.539 174.900 -0.081 0.000 1.263 62 G CA -0.372 44.679 45.100 -0.081 0.000 0.928 62 G HN -0.013 nan 8.290 nan 0.000 0.572 63 V N 1.203 121.076 119.914 -0.068 0.000 2.493 63 V HA 0.220 4.330 4.120 -0.018 0.000 0.292 63 V C 1.711 177.778 176.094 -0.045 0.000 1.016 63 V CA 1.358 63.620 62.300 -0.064 0.000 1.097 63 V CB 0.863 32.655 31.823 -0.051 0.000 0.947 63 V HN 0.583 nan 8.190 nan 0.000 0.479 64 I N 3.551 124.094 120.570 -0.044 0.000 3.172 64 I HA 0.208 4.368 4.170 -0.018 0.000 0.278 64 I C 1.313 177.430 176.117 0.001 0.000 1.174 64 I CA 0.483 61.773 61.300 -0.017 0.000 1.445 64 I CB 0.241 38.245 38.000 0.006 0.000 1.175 64 I HN 0.478 nan 8.210 nan 0.000 0.447 65 R N 1.224 121.731 120.500 0.011 0.000 2.467 65 R HA 0.154 4.483 4.340 -0.018 0.000 0.299 65 R C -0.062 176.277 176.300 0.066 0.000 1.120 65 R CA -0.251 55.889 56.100 0.066 0.000 0.940 65 R CB 0.857 31.258 30.300 0.168 0.000 1.161 65 R HN 0.074 nan 8.270 nan 0.000 0.506 66 D N 2.106 122.534 120.400 0.047 0.000 2.097 66 D HA -0.215 4.414 4.640 -0.018 0.000 0.195 66 D C 0.566 176.917 176.300 0.085 0.000 0.989 66 D CA 1.670 55.697 54.000 0.045 0.000 0.827 66 D CB 0.055 40.873 40.800 0.029 0.000 0.966 66 D HN 0.713 nan 8.370 nan 0.000 0.456 67 D N 0.040 120.490 120.400 0.084 0.000 2.778 67 D HA -0.183 4.446 4.640 -0.018 0.000 0.248 67 D C -0.412 175.958 176.300 0.116 0.000 1.302 67 D CA -0.046 53.999 54.000 0.075 0.000 1.030 67 D CB -1.514 39.313 40.800 0.044 0.000 1.151 67 D HN 0.041 nan 8.370 nan 0.000 0.450 68 F N 1.261 121.186 119.950 -0.041 0.000 2.368 68 F HA 0.272 4.789 4.527 -0.018 0.000 0.362 68 F C -0.464 175.253 175.800 -0.138 0.000 1.137 68 F CA -1.021 56.931 58.000 -0.080 0.000 1.161 68 F CB 0.665 39.630 39.000 -0.058 0.000 1.265 68 F HN -0.084 nan 8.300 nan 0.000 0.530 69 D N 8.565 128.639 120.400 -0.543 0.000 2.440 69 D HA 0.344 4.973 4.640 -0.018 0.000 0.252 69 D C -2.079 173.762 176.300 -0.765 0.000 1.180 69 D CA -2.529 51.129 54.000 -0.570 0.000 0.894 69 D CB 1.970 42.603 40.800 -0.279 0.000 1.111 69 D HN 0.137 nan 8.370 nan 0.000 0.544 70 P HA -0.138 nan 4.420 nan 0.000 0.216 70 P C 1.079 178.113 177.300 -0.443 0.000 1.150 70 P CA 1.322 63.951 63.100 -0.786 0.000 0.843 70 P CB 0.229 31.468 31.700 -0.768 0.000 0.787 71 A N -0.513 122.103 122.820 -0.341 0.000 1.969 71 A HA -0.146 4.163 4.320 -0.018 0.000 0.218 71 A C 2.330 179.795 177.584 -0.198 0.000 1.169 71 A CA 1.203 53.115 52.037 -0.208 0.000 0.635 71 A CB -0.855 18.061 19.000 -0.141 0.000 0.810 71 A HN 0.057 nan 8.150 nan 0.000 0.445 72 R N -0.888 119.466 120.500 -0.243 0.000 2.127 72 R HA 0.165 4.494 4.340 -0.018 0.000 0.217 72 R C 1.859 178.006 176.300 -0.255 0.000 1.074 72 R CA 0.850 56.833 56.100 -0.195 0.000 0.991 72 R CB -0.256 29.943 30.300 -0.167 0.000 0.895 72 R HN 0.560 nan 8.270 nan 0.000 0.450 73 I N 0.558 120.900 120.570 -0.380 0.000 2.252 73 I HA -0.242 3.917 4.170 -0.018 0.000 0.245 73 I C 2.550 178.391 176.117 -0.461 0.000 1.102 73 I CA 1.190 62.178 61.300 -0.520 0.000 1.385 73 I CB -0.362 37.254 38.000 -0.641 0.000 1.064 73 I HN 0.139 nan 8.210 nan 0.000 0.414 74 A N 0.896 123.540 122.820 -0.292 0.000 1.908 74 A HA -0.220 4.090 4.320 -0.018 0.000 0.218 74 A C 2.553 180.077 177.584 -0.100 0.000 1.181 74 A CA 1.937 53.895 52.037 -0.133 0.000 0.627 74 A CB -0.881 18.062 19.000 -0.094 0.000 0.818 74 A HN 0.441 nan 8.150 nan 0.000 0.445 75 A N -0.570 122.179 122.820 -0.117 0.000 1.978 75 A HA -0.094 4.215 4.320 -0.018 0.000 0.220 75 A C 2.091 179.652 177.584 -0.039 0.000 1.170 75 A CA 1.711 53.703 52.037 -0.074 0.000 0.636 75 A CB -0.486 18.496 19.000 -0.030 0.000 0.810 75 A HN 0.538 nan 8.150 nan 0.000 0.448 76 I N -2.745 117.791 120.570 -0.057 0.000 2.556 76 I HA -0.068 4.091 4.170 -0.018 0.000 0.251 76 I C 2.156 178.378 176.117 0.175 0.000 1.105 76 I CA 0.475 61.758 61.300 -0.030 0.000 1.436 76 I CB -0.264 37.567 38.000 -0.283 0.000 1.139 76 I HN 0.260 nan 8.210 nan 0.000 0.438 77 Y N 2.412 122.717 120.300 0.009 0.000 2.256 77 Y HA -0.274 4.266 4.550 -0.017 0.000 0.288 77 Y C 2.507 178.415 175.900 0.014 0.000 1.155 77 Y CA 1.172 59.323 58.100 0.084 0.000 1.203 77 Y CB -0.847 37.633 38.460 0.033 0.000 0.980 77 Y HN 0.320 nan 8.280 nan 0.000 0.530 78 K N -0.463 119.954 120.400 0.029 0.000 2.281 78 K HA -0.192 4.118 4.320 -0.018 0.000 0.203 78 K C 1.166 177.590 176.600 -0.293 0.000 1.046 78 K CA 1.815 58.015 56.287 -0.145 0.000 0.938 78 K CB -0.606 31.757 32.500 -0.229 0.000 0.737 78 K HN 0.405 nan 8.250 nan 0.000 0.458 79 H N -1.109 117.826 119.070 -0.224 0.000 2.555 79 H HA -0.011 4.534 4.556 -0.018 0.000 0.269 79 H C 0.424 175.386 175.328 -0.611 0.000 0.988 79 H CA 0.905 56.657 56.048 -0.493 0.000 1.178 79 H CB 0.164 29.476 29.762 -0.749 0.000 1.373 79 H HN 0.398 nan 8.280 nan 0.000 0.588 80 Y N -0.930 119.432 120.300 0.104 0.000 2.459 80 Y HA 0.419 4.958 4.550 -0.019 0.000 0.271 80 Y C 1.209 177.134 175.900 0.041 0.000 1.063 80 Y CA -0.269 57.867 58.100 0.059 0.000 1.216 80 Y CB 0.450 38.915 38.460 0.009 0.000 1.335 80 Y HN 0.009 nan 8.280 nan 0.000 0.550 81 A N 0.171 123.100 122.820 0.182 0.000 2.332 81 A HA 0.455 4.764 4.320 -0.018 0.000 0.258 81 A C 1.058 178.705 177.584 0.105 0.000 1.087 81 A CA 0.384 52.495 52.037 0.123 0.000 0.802 81 A CB 0.409 19.432 19.000 0.038 0.000 1.042 81 A HN 0.240 nan 8.150 nan 0.000 0.489 82 S N -0.068 115.693 115.700 0.102 0.000 2.456 82 S HA 0.443 4.902 4.470 -0.018 0.000 0.224 82 S C 0.721 175.339 174.600 0.030 0.000 1.035 82 S CA 0.694 58.922 58.200 0.046 0.000 0.940 82 S CB 0.041 63.242 63.200 0.003 0.000 0.799 82 S HN 1.342 nan 8.310 nan 0.000 0.508 83 A N 0.555 123.407 122.820 0.053 0.000 2.587 83 A HA 0.793 5.102 4.320 -0.018 0.000 0.293 83 A C -1.607 176.034 177.584 0.094 0.000 1.087 83 A CA -0.651 51.444 52.037 0.096 0.000 0.692 83 A CB 0.990 20.084 19.000 0.156 0.000 1.291 83 A HN 0.213 nan 8.150 nan 0.000 0.407 84 I N 1.018 121.654 120.570 0.110 0.000 2.436 84 I HA 0.426 4.586 4.170 -0.018 0.000 0.289 84 I C 0.342 176.518 176.117 0.098 0.000 1.010 84 I CA -0.408 60.952 61.300 0.099 0.000 1.098 84 I CB 2.155 40.237 38.000 0.137 0.000 1.266 84 I HN 0.557 nan 8.210 nan 0.000 0.434 85 S N 5.434 121.188 115.700 0.090 0.000 2.525 85 S HA 0.657 5.116 4.470 -0.018 0.000 0.278 85 S C -0.723 173.921 174.600 0.074 0.000 1.234 85 S CA -0.438 57.795 58.200 0.055 0.000 1.058 85 S CB 0.875 64.100 63.200 0.042 0.000 0.983 85 S HN 0.338 nan 8.310 nan 0.000 0.495 86 V N 6.347 126.274 119.914 0.022 0.000 2.443 86 V HA 0.386 4.495 4.120 -0.018 0.000 0.293 86 V C -0.379 175.690 176.094 -0.042 0.000 1.021 86 V CA -0.948 61.386 62.300 0.056 0.000 0.848 86 V CB 1.615 33.478 31.823 0.067 0.000 0.998 86 V HN 0.780 nan 8.190 nan 0.000 0.424 87 L N 4.711 125.928 121.223 -0.010 0.000 2.416 87 L HA 0.302 4.632 4.340 -0.018 0.000 0.272 87 L C 1.340 178.092 176.870 -0.196 0.000 1.161 87 L CA 0.866 55.614 54.840 -0.153 0.000 0.845 87 L CB 1.505 43.514 42.059 -0.084 0.000 1.119 87 L HN 0.956 nan 8.230 nan 0.000 0.464 88 T N -2.437 111.881 114.554 -0.394 0.000 3.043 88 T HA 0.063 4.402 4.350 -0.018 0.000 0.272 88 T C 0.296 174.705 174.700 -0.485 0.000 0.990 88 T CA -0.528 61.200 62.100 -0.619 0.000 0.897 88 T CB 0.038 68.093 68.868 -1.354 0.000 1.111 88 T HN 0.460 nan 8.240 nan 0.000 0.529 89 D N 1.298 121.537 120.400 -0.268 0.000 2.390 89 D HA 0.163 4.792 4.640 -0.018 0.000 0.249 89 D C 1.086 177.360 176.300 -0.043 0.000 1.144 89 D CA -0.029 53.904 54.000 -0.112 0.000 0.880 89 D CB 1.045 41.978 40.800 0.222 0.000 1.182 89 D HN 0.262 nan 8.370 nan 0.000 0.451 90 E N 2.433 122.557 120.200 -0.127 0.000 2.057 90 E HA -0.078 4.262 4.350 -0.018 0.000 0.190 90 E C 1.484 178.074 176.600 -0.015 0.000 0.969 90 E CA 0.214 56.577 56.400 -0.061 0.000 0.812 90 E CB 0.134 29.814 29.700 -0.033 0.000 0.777 90 E HN 0.431 nan 8.360 nan 0.000 0.455 91 K N 0.215 120.595 120.400 -0.034 0.000 2.026 91 K HA -0.143 4.166 4.320 -0.018 0.000 0.208 91 K C 1.548 177.972 176.600 -0.293 0.000 1.048 91 K CA 1.395 57.573 56.287 -0.182 0.000 0.929 91 K CB 0.020 32.338 32.500 -0.304 0.000 0.713 91 K HN 0.118 nan 8.250 nan 0.000 0.439 92 Y N -1.867 118.431 120.300 -0.003 0.000 2.497 92 Y HA 0.103 4.642 4.550 -0.018 0.000 0.265 92 Y C 0.909 176.625 175.900 -0.307 0.000 1.111 92 Y CA 0.157 58.175 58.100 -0.136 0.000 1.288 92 Y CB 0.582 38.967 38.460 -0.126 0.000 1.082 92 Y HN -0.008 nan 8.280 nan 0.000 0.536 93 F N -0.896 119.108 119.950 0.090 0.000 2.746 93 F HA 0.178 4.694 4.527 -0.017 0.000 0.320 93 F C 0.468 176.232 175.800 -0.060 0.000 1.097 93 F CA -0.582 57.434 58.000 0.027 0.000 1.195 93 F CB 0.056 39.084 39.000 0.046 0.000 1.056 93 F HN -0.176 nan 8.300 nan 0.000 0.562 94 Q N 0.365 120.205 119.800 0.067 0.000 2.457 94 Q HA -0.175 4.155 4.340 -0.018 0.000 0.283 94 Q C 0.673 176.678 176.000 0.007 0.000 1.234 94 Q CA 0.478 56.275 55.803 -0.009 0.000 0.877 94 Q CB -1.882 26.811 28.738 -0.075 0.000 1.250 94 Q HN 0.542 nan 8.270 nan 0.000 0.481 95 G N -0.264 108.547 108.800 0.019 0.000 2.642 95 G HA2 0.673 4.623 3.960 -0.018 0.000 0.291 95 G HA3 0.673 4.623 3.960 -0.018 0.000 0.291 95 G C -0.811 173.888 174.900 -0.336 0.000 1.345 95 G CA 0.245 45.339 45.100 -0.010 0.000 1.043 95 G HN 0.157 nan 8.290 nan 0.000 0.528 96 S N -2.027 113.251 115.700 -0.703 0.000 2.533 96 S HA 0.381 4.841 4.470 -0.018 0.000 0.271 96 S C 0.175 174.372 174.600 -0.671 0.000 1.143 96 S CA -0.602 57.135 58.200 -0.771 0.000 0.891 96 S CB 0.888 63.348 63.200 -1.234 0.000 1.105 96 S HN 0.340 nan 8.310 nan 0.000 0.468 97 F N 2.926 122.622 119.950 -0.422 0.000 2.250 97 F HA -0.064 4.452 4.527 -0.018 0.000 0.301 97 F C 2.147 177.598 175.800 -0.582 0.000 1.077 97 F CA 1.312 59.002 58.000 -0.516 0.000 1.348 97 F CB -0.075 38.470 39.000 -0.758 0.000 1.040 97 F HN 0.597 nan 8.300 nan 0.000 0.509 98 N N -0.496 117.989 118.700 -0.357 0.000 2.520 98 N HA -0.143 4.586 4.740 -0.018 0.000 0.185 98 N C 1.500 177.089 175.510 0.132 0.000 1.068 98 N CA 0.781 53.763 53.050 -0.114 0.000 0.911 98 N CB -0.393 38.080 38.487 -0.023 0.000 0.961 98 N HN 0.206 nan 8.380 nan 0.000 0.446 99 F N 0.998 120.933 119.950 -0.024 0.000 2.456 99 F HA 0.141 4.657 4.527 -0.018 0.000 0.298 99 F C 2.105 177.905 175.800 0.000 0.000 1.104 99 F CA -0.255 57.747 58.000 0.003 0.000 1.435 99 F CB -0.960 38.057 39.000 0.029 0.000 1.078 99 F HN -0.069 nan 8.300 nan 0.000 0.546 100 L N 0.347 121.672 121.223 0.170 0.000 1.990 100 L HA -0.211 4.118 4.340 -0.018 0.000 0.213 100 L C -0.198 176.746 176.870 0.123 0.000 1.072 100 L CA 1.782 56.698 54.840 0.127 0.000 0.755 100 L CB -2.158 39.973 42.059 0.120 0.000 0.889 100 L HN 0.038 nan 8.230 nan 0.000 0.432 101 P HA -0.135 nan 4.420 nan 0.000 0.218 101 P C 1.831 179.175 177.300 0.072 0.000 1.149 101 P CA 1.430 64.591 63.100 0.102 0.000 0.817 101 P CB 0.008 31.776 31.700 0.113 0.000 0.785 102 I N -0.957 119.668 120.570 0.092 0.000 2.142 102 I HA -0.208 3.952 4.170 -0.018 0.000 0.240 102 I C 2.275 178.398 176.117 0.010 0.000 1.078 102 I CA 1.401 62.728 61.300 0.046 0.000 1.343 102 I CB -0.874 37.152 38.000 0.044 0.000 1.046 102 I HN -0.190 nan 8.210 nan 0.000 0.405 103 V N -0.091 119.835 119.914 0.019 0.000 2.343 103 V HA -0.295 3.814 4.120 -0.018 0.000 0.247 103 V C 2.605 178.707 176.094 0.013 0.000 1.051 103 V CA 2.188 64.490 62.300 0.003 0.000 1.036 103 V CB -0.568 31.271 31.823 0.028 0.000 0.654 103 V HN 0.458 nan 8.190 nan 0.000 0.451 104 S N 0.252 115.968 115.700 0.028 0.000 2.382 104 S HA -0.273 4.187 4.470 -0.018 0.000 0.228 104 S C 2.078 176.682 174.600 0.007 0.000 1.027 104 S CA 2.001 60.213 58.200 0.020 0.000 0.991 104 S CB -0.256 62.958 63.200 0.024 0.000 0.823 104 S HN 0.844 nan 8.310 nan 0.000 0.469 105 Q N -0.427 119.377 119.800 0.005 0.000 2.291 105 Q HA 0.033 4.363 4.340 -0.018 0.000 0.205 105 Q C 1.923 177.915 176.000 -0.012 0.000 0.970 105 Q CA 1.198 56.999 55.803 -0.003 0.000 0.876 105 Q CB -0.260 28.478 28.738 -0.001 0.000 0.935 105 Q HN 0.564 nan 8.270 nan 0.000 0.455 106 I N 0.504 121.063 120.570 -0.018 0.000 2.927 106 I HA 0.113 4.272 4.170 -0.018 0.000 0.268 106 I C 0.864 176.957 176.117 -0.039 0.000 1.153 106 I CA 0.138 61.418 61.300 -0.032 0.000 1.459 106 I CB 0.432 38.404 38.000 -0.046 0.000 1.149 106 I HN 0.129 nan 8.210 nan 0.000 0.443 107 A N 1.243 124.047 122.820 -0.026 0.000 2.324 107 A HA 0.524 4.833 4.320 -0.018 0.000 0.330 107 A C -1.992 175.586 177.584 -0.011 0.000 1.165 107 A CA -1.246 50.776 52.037 -0.027 0.000 0.813 107 A CB 0.355 19.355 19.000 0.000 0.000 1.197 107 A HN -0.021 nan 8.150 nan 0.000 0.484 108 P HA 0.067 nan 4.420 nan 0.000 0.251 108 P C 0.125 177.434 177.300 0.015 0.000 1.223 108 P CA 0.361 63.461 63.100 -0.001 0.000 0.796 108 P CB 0.362 32.059 31.700 -0.005 0.000 1.068 109 Q N 1.212 121.026 119.800 0.023 0.000 2.584 109 Q HA 0.244 4.573 4.340 -0.018 0.000 0.218 109 Q C -2.161 173.873 176.000 0.055 0.000 1.079 109 Q CA -1.362 54.466 55.803 0.042 0.000 1.008 109 Q CB -1.173 27.596 28.738 0.051 0.000 1.267 109 Q HN 0.105 nan 8.270 nan 0.000 0.586 110 P HA 0.077 nan 4.420 nan 0.000 0.271 110 P C -0.929 176.440 177.300 0.115 0.000 1.216 110 P CA 0.058 63.221 63.100 0.105 0.000 0.776 110 P CB 0.517 32.344 31.700 0.211 0.000 0.881 111 I N 3.701 124.306 120.570 0.058 0.000 2.339 111 I HA 0.273 4.432 4.170 -0.018 0.000 0.290 111 I C 0.072 176.172 176.117 -0.029 0.000 0.994 111 I CA -1.040 60.282 61.300 0.037 0.000 1.191 111 I CB 0.747 38.761 38.000 0.025 0.000 1.343 111 I HN 0.228 nan 8.210 nan 0.000 0.458 112 L N 7.787 128.986 121.223 -0.040 0.000 2.275 112 L HA 0.472 4.801 4.340 -0.018 0.000 0.288 112 L C -0.124 176.662 176.870 -0.139 0.000 1.046 112 L CA -0.072 54.669 54.840 -0.164 0.000 0.805 112 L CB 1.219 43.190 42.059 -0.147 0.000 1.193 112 L HN 0.780 nan 8.230 nan 0.000 0.426 113 C N 5.748 124.943 119.300 -0.174 0.000 2.464 113 C HA 0.491 4.941 4.460 -0.018 0.000 0.370 113 C C 0.278 175.134 174.990 -0.224 0.000 1.267 113 C CA -0.638 58.274 59.018 -0.176 0.000 1.781 113 C CB -0.836 26.834 27.740 -0.118 0.000 2.431 113 C HN 0.935 nan 8.230 nan 0.000 0.556 114 K N 4.968 125.214 120.400 -0.257 0.000 2.263 114 K HA 0.620 4.929 4.320 -0.018 0.000 0.272 114 K C -0.541 175.798 176.600 -0.435 0.000 1.033 114 K CA 0.077 56.169 56.287 -0.326 0.000 0.884 114 K CB 0.442 32.770 32.500 -0.286 0.000 1.107 114 K HN 0.932 nan 8.250 nan 0.000 0.460 115 D N 2.635 122.739 120.400 -0.495 0.000 2.792 115 D HA 0.210 4.839 4.640 -0.018 0.000 0.335 115 D C -1.399 174.518 176.300 -0.639 0.000 1.353 115 D CA -0.551 53.156 54.000 -0.489 0.000 0.839 115 D CB 0.502 41.149 40.800 -0.255 0.000 1.396 115 D HN 0.321 nan 8.370 nan 0.000 0.479 116 F N 1.429 121.319 119.950 -0.099 0.000 2.329 116 F HA 0.465 4.982 4.527 -0.017 0.000 0.362 116 F C 0.554 176.358 175.800 0.005 0.000 1.113 116 F CA -0.480 57.494 58.000 -0.043 0.000 1.212 116 F CB 0.362 39.344 39.000 -0.030 0.000 1.509 116 F HN 0.064 nan 8.300 nan 0.000 0.546 117 I N 5.287 125.877 120.570 0.033 0.000 2.363 117 I HA 0.127 4.286 4.170 -0.018 0.000 0.292 117 I C 1.098 177.271 176.117 0.094 0.000 1.075 117 I CA 0.232 61.573 61.300 0.068 0.000 1.333 117 I CB 0.588 38.587 38.000 -0.000 0.000 1.415 117 I HN 0.600 nan 8.210 nan 0.000 0.502 118 I N 1.407 122.056 120.570 0.132 0.000 4.338 118 I HA 0.465 4.624 4.170 -0.018 0.000 0.329 118 I C -0.253 175.933 176.117 0.116 0.000 1.378 118 I CA -0.068 61.305 61.300 0.121 0.000 1.170 118 I CB 0.638 38.719 38.000 0.135 0.000 1.206 118 I HN 0.367 nan 8.210 nan 0.000 0.432 119 D N 1.912 122.392 120.400 0.133 0.000 2.927 119 D HA 0.264 4.893 4.640 -0.018 0.000 0.219 119 D C -2.337 174.055 176.300 0.153 0.000 1.248 119 D CA -1.408 52.680 54.000 0.146 0.000 0.861 119 D CB 3.015 43.928 40.800 0.188 0.000 1.677 119 D HN -0.255 nan 8.370 nan 0.000 0.511 120 P HA -0.166 nan 4.420 nan 0.000 0.219 120 P C 1.468 178.889 177.300 0.200 0.000 1.146 120 P CA 0.885 64.041 63.100 0.094 0.000 0.808 120 P CB -0.040 31.732 31.700 0.119 0.000 0.779 121 Y N 1.541 121.944 120.300 0.172 0.000 2.193 121 Y HA -0.265 4.275 4.550 -0.017 0.000 0.285 121 Y C 2.421 178.457 175.900 0.226 0.000 1.166 121 Y CA 1.907 60.140 58.100 0.223 0.000 1.181 121 Y CB -0.923 37.622 38.460 0.142 0.000 0.976 121 Y HN -0.019 nan 8.280 nan 0.000 0.520 122 Q N -0.098 119.841 119.800 0.232 0.000 2.170 122 Q HA -0.174 4.156 4.340 -0.018 0.000 0.203 122 Q C 2.260 178.302 176.000 0.070 0.000 0.976 122 Q CA 2.013 57.914 55.803 0.164 0.000 0.858 122 Q CB -0.166 28.729 28.738 0.262 0.000 0.907 122 Q HN 0.595 nan 8.270 nan 0.000 0.433 123 I N -0.719 119.842 120.570 -0.014 0.000 2.202 123 I HA -0.265 3.895 4.170 -0.018 0.000 0.242 123 I C 1.696 177.741 176.117 -0.119 0.000 1.091 123 I CA 1.114 62.341 61.300 -0.122 0.000 1.368 123 I CB -0.308 37.529 38.000 -0.273 0.000 1.058 123 I HN 0.177 nan 8.210 nan 0.000 0.410 124 Y N 0.407 120.701 120.300 -0.010 0.000 2.165 124 Y HA -0.267 4.273 4.550 -0.017 0.000 0.286 124 Y C 2.373 178.371 175.900 0.164 0.000 1.155 124 Y CA 1.331 59.451 58.100 0.034 0.000 1.164 124 Y CB -0.719 37.682 38.460 -0.098 0.000 0.978 124 Y HN 0.090 nan 8.280 nan 0.000 0.513 125 L N -0.005 121.319 121.223 0.168 0.000 2.042 125 L HA -0.186 4.144 4.340 -0.018 0.000 0.210 125 L C 2.407 179.432 176.870 0.258 0.000 1.076 125 L CA 1.918 56.797 54.840 0.065 0.000 0.749 125 L CB -1.021 40.844 42.059 -0.324 0.000 0.893 125 L HN 0.166 nan 8.230 nan 0.000 0.432 126 A N -0.827 122.153 122.820 0.267 0.000 1.877 126 A HA -0.224 4.086 4.320 -0.018 0.000 0.216 126 A C 2.448 180.198 177.584 0.277 0.000 1.186 126 A CA 1.591 53.874 52.037 0.411 0.000 0.620 126 A CB -0.601 18.573 19.000 0.290 0.000 0.822 126 A HN 0.372 nan 8.150 nan 0.000 0.443 127 R N -1.464 119.142 120.500 0.177 0.000 2.081 127 R HA -0.161 4.168 4.340 -0.018 0.000 0.235 127 R C 1.950 178.327 176.300 0.128 0.000 1.131 127 R CA 1.899 58.072 56.100 0.121 0.000 0.960 127 R CB -1.108 29.262 30.300 0.116 0.000 0.856 127 R HN 0.678 nan 8.270 nan 0.000 0.436 128 Y N 0.076 120.400 120.300 0.040 0.000 2.193 128 Y HA -0.258 4.281 4.550 -0.018 0.000 0.285 128 Y C 1.092 176.821 175.900 -0.284 0.000 1.166 128 Y CA 1.707 59.721 58.100 -0.144 0.000 1.181 128 Y CB -0.420 37.852 38.460 -0.314 0.000 0.976 128 Y HN 0.060 nan 8.280 nan 0.000 0.520 129 Y N 1.046 121.342 120.300 -0.007 0.000 2.470 129 Y HA 0.084 4.623 4.550 -0.018 0.000 0.302 129 Y C 0.820 176.710 175.900 -0.018 0.000 1.194 129 Y CA 0.396 58.477 58.100 -0.032 0.000 1.271 129 Y CB -0.222 38.339 38.460 0.168 0.000 1.092 129 Y HN 0.227 nan 8.280 nan 0.000 0.513 130 Q N -2.175 117.654 119.800 0.048 0.000 2.400 130 Q HA -0.171 4.159 4.340 -0.018 0.000 0.206 130 Q C 0.440 176.465 176.000 0.042 0.000 0.638 130 Q CA 0.597 56.417 55.803 0.029 0.000 1.330 130 Q CB -1.759 26.983 28.738 0.007 0.000 1.274 130 Q HN 0.437 nan 8.270 nan 0.000 0.870 131 A N 1.045 123.909 122.820 0.073 0.000 2.445 131 A HA 0.215 4.524 4.320 -0.018 0.000 0.242 131 A C 0.802 178.364 177.584 -0.037 0.000 1.075 131 A CA 0.531 52.579 52.037 0.018 0.000 0.777 131 A CB 0.229 19.244 19.000 0.026 0.000 1.013 131 A HN 0.195 nan 8.150 nan 0.000 0.493 132 D N 0.033 120.385 120.400 -0.080 0.000 2.398 132 D HA 0.418 5.048 4.640 -0.018 0.000 0.210 132 D C 0.222 176.387 176.300 -0.226 0.000 1.094 132 D CA 1.235 55.167 54.000 -0.112 0.000 0.839 132 D CB 0.622 41.385 40.800 -0.063 0.000 0.963 132 D HN 0.737 nan 8.370 nan 0.000 0.506 133 A N 0.340 122.967 122.820 -0.323 0.000 2.608 133 A HA 0.591 4.901 4.320 -0.018 0.000 0.292 133 A C -1.007 176.316 177.584 -0.435 0.000 1.066 133 A CA -0.734 50.962 52.037 -0.568 0.000 0.676 133 A CB 1.160 19.379 19.000 -1.301 0.000 1.277 133 A HN 0.248 nan 8.150 nan 0.000 0.413 134 C N 0.057 119.102 119.300 -0.425 0.000 2.994 134 C HA 0.888 5.337 4.460 -0.018 0.000 0.304 134 C C -0.760 174.067 174.990 -0.272 0.000 1.273 134 C CA -0.881 57.962 59.018 -0.291 0.000 1.537 134 C CB 0.519 28.139 27.740 -0.199 0.000 2.001 134 C HN 1.502 nan 8.230 nan 0.000 0.471 135 L N 1.989 123.081 121.223 -0.219 0.000 2.307 135 L HA 0.776 5.105 4.340 -0.018 0.000 0.282 135 L C -0.795 176.000 176.870 -0.125 0.000 1.051 135 L CA -0.373 54.365 54.840 -0.170 0.000 0.804 135 L CB 0.803 42.731 42.059 -0.219 0.000 1.197 135 L HN 0.800 nan 8.230 nan 0.000 0.431 136 L N 5.970 127.168 121.223 -0.041 0.000 2.362 136 L HA 0.541 4.870 4.340 -0.018 0.000 0.275 136 L C -0.727 176.190 176.870 0.078 0.000 0.998 136 L CA -0.550 54.307 54.840 0.028 0.000 0.820 136 L CB 2.012 44.127 42.059 0.093 0.000 1.270 136 L HN 0.673 nan 8.230 nan 0.000 0.415 137 M N 3.708 123.346 119.600 0.064 0.000 2.227 137 M HA 0.342 4.812 4.480 -0.018 0.000 0.335 137 M C 0.696 177.039 176.300 0.072 0.000 1.053 137 M CA -0.481 54.849 55.300 0.050 0.000 0.973 137 M CB 2.227 34.843 32.600 0.028 0.000 1.623 137 M HN 0.562 nan 8.290 nan 0.000 0.434 138 L N 0.958 122.199 121.223 0.031 0.000 2.376 138 L HA -0.079 4.250 4.340 -0.018 0.000 0.219 138 L C 2.164 179.046 176.870 0.020 0.000 1.133 138 L CA 0.796 55.637 54.840 0.001 0.000 0.816 138 L CB -0.483 41.534 42.059 -0.069 0.000 0.933 138 L HN 0.853 nan 8.230 nan 0.000 0.449 139 S N -1.487 114.234 115.700 0.035 0.000 2.489 139 S HA -0.030 4.429 4.470 -0.018 0.000 0.228 139 S C 1.594 176.228 174.600 0.057 0.000 0.995 139 S CA 0.390 58.614 58.200 0.041 0.000 0.934 139 S CB 0.039 63.269 63.200 0.051 0.000 0.771 139 S HN 0.207 nan 8.310 nan 0.000 0.522 140 V N 0.505 120.464 119.914 0.075 0.000 3.212 140 V HA 0.385 4.495 4.120 -0.018 0.000 0.244 140 V C 0.516 176.659 176.094 0.082 0.000 1.151 140 V CA 0.304 62.656 62.300 0.088 0.000 1.119 140 V CB -0.122 31.776 31.823 0.125 0.000 0.838 140 V HN 0.385 nan 8.190 nan 0.000 0.470 141 L N 1.719 122.995 121.223 0.089 0.000 2.322 141 L HA 0.495 4.825 4.340 -0.018 0.000 0.279 141 L C -0.278 176.643 176.870 0.085 0.000 1.036 141 L CA -0.815 54.085 54.840 0.100 0.000 0.807 141 L CB 1.309 43.460 42.059 0.154 0.000 1.226 141 L HN 0.273 nan 8.230 nan 0.000 0.433 142 D N -0.268 120.180 120.400 0.079 0.000 2.411 142 D HA 0.048 4.677 4.640 -0.018 0.000 0.251 142 D C 0.349 176.701 176.300 0.087 0.000 1.201 142 D CA -0.492 53.546 54.000 0.063 0.000 0.996 142 D CB 0.727 41.557 40.800 0.050 0.000 1.101 142 D HN 0.376 nan 8.370 nan 0.000 0.504 143 D N -0.440 119.999 120.400 0.063 0.000 2.123 143 D HA -0.142 4.487 4.640 -0.018 0.000 0.196 143 D C 1.163 177.541 176.300 0.129 0.000 0.992 143 D CA 1.118 55.169 54.000 0.084 0.000 0.833 143 D CB -0.153 40.671 40.800 0.041 0.000 0.954 143 D HN 0.443 nan 8.370 nan 0.000 0.455 144 D N 0.515 120.970 120.400 0.092 0.000 2.183 144 D HA -0.091 4.538 4.640 -0.018 0.000 0.203 144 D C 2.055 178.408 176.300 0.088 0.000 0.969 144 D CA 0.604 54.654 54.000 0.084 0.000 0.842 144 D CB -0.199 40.636 40.800 0.058 0.000 0.957 144 D HN 0.378 nan 8.370 nan 0.000 0.484 145 Q N -0.637 119.219 119.800 0.094 0.000 2.172 145 Q HA -0.139 4.190 4.340 -0.018 0.000 0.200 145 Q C 1.881 177.927 176.000 0.076 0.000 0.964 145 Q CA 0.652 56.502 55.803 0.078 0.000 0.855 145 Q CB -0.133 28.651 28.738 0.078 0.000 0.918 145 Q HN 0.393 nan 8.270 nan 0.000 0.444 146 Y N 1.602 121.912 120.300 0.018 0.000 2.200 146 Y HA -0.166 4.373 4.550 -0.018 0.000 0.290 146 Y C 2.048 177.955 175.900 0.012 0.000 1.137 146 Y CA 1.442 59.548 58.100 0.011 0.000 1.163 146 Y CB 0.125 38.594 38.460 0.015 0.000 0.988 146 Y HN -0.112 nan 8.280 nan 0.000 0.518 147 R N -0.288 120.277 120.500 0.109 0.000 2.081 147 R HA -0.202 4.128 4.340 -0.018 0.000 0.235 147 R C 2.359 178.621 176.300 -0.063 0.000 1.131 147 R CA 1.504 57.628 56.100 0.040 0.000 0.960 147 R CB -0.425 29.951 30.300 0.127 0.000 0.856 147 R HN 0.333 nan 8.270 nan 0.000 0.436 148 Q N 1.044 120.821 119.800 -0.038 0.000 2.050 148 Q HA -0.086 4.243 4.340 -0.018 0.000 0.202 148 Q C 2.150 178.091 176.000 -0.098 0.000 0.980 148 Q CA 1.592 57.372 55.803 -0.037 0.000 0.840 148 Q CB -0.110 28.627 28.738 -0.002 0.000 0.898 148 Q HN 0.371 nan 8.270 nan 0.000 0.424 149 L N -0.278 120.855 121.223 -0.149 0.000 2.056 149 L HA -0.111 4.219 4.340 -0.018 0.000 0.207 149 L C 2.450 179.136 176.870 -0.307 0.000 1.078 149 L CA 1.036 55.757 54.840 -0.199 0.000 0.749 149 L CB -0.636 41.319 42.059 -0.173 0.000 0.901 149 L HN 0.112 nan 8.230 nan 0.000 0.433 150 A N 0.084 122.636 122.820 -0.446 0.000 1.969 150 A HA -0.087 4.222 4.320 -0.018 0.000 0.218 150 A C 2.533 179.936 177.584 -0.301 0.000 1.169 150 A CA 1.492 53.229 52.037 -0.501 0.000 0.635 150 A CB -0.544 18.090 19.000 -0.610 0.000 0.810 150 A HN 0.381 nan 8.150 nan 0.000 0.445 151 A N -0.350 122.388 122.820 -0.136 0.000 1.902 151 A HA 0.000 4.310 4.320 -0.018 0.000 0.217 151 A C 2.192 179.741 177.584 -0.059 0.000 1.181 151 A CA 1.733 53.762 52.037 -0.014 0.000 0.623 151 A CB -0.935 18.066 19.000 0.003 0.000 0.818 151 A HN 0.397 nan 8.150 nan 0.000 0.443 152 V N 0.022 119.858 119.914 -0.131 0.000 2.332 152 V HA -0.292 3.817 4.120 -0.018 0.000 0.248 152 V C 3.039 178.991 176.094 -0.237 0.000 1.055 152 V CA 2.031 64.217 62.300 -0.189 0.000 1.038 152 V CB -1.403 30.257 31.823 -0.272 0.000 0.651 152 V HN 0.623 nan 8.190 nan 0.000 0.450 153 A N -0.700 121.948 122.820 -0.286 0.000 1.858 153 A HA -0.276 4.033 4.320 -0.018 0.000 0.216 153 A C 2.018 179.501 177.584 -0.168 0.000 1.190 153 A CA 2.199 54.060 52.037 -0.293 0.000 0.617 153 A CB -0.969 17.796 19.000 -0.392 0.000 0.827 153 A HN 0.712 nan 8.150 nan 0.000 0.443 154 H N 0.020 119.060 119.070 -0.050 0.000 2.387 154 H HA -0.115 4.431 4.556 -0.017 0.000 0.299 154 H C 2.625 177.957 175.328 0.007 0.000 1.099 154 H CA 1.448 57.502 56.048 0.011 0.000 1.315 154 H CB 0.057 29.843 29.762 0.041 0.000 1.380 154 H HN 0.696 nan 8.280 nan 0.000 0.513 155 S N 0.611 116.373 115.700 0.102 0.000 2.469 155 S HA -0.089 4.371 4.470 -0.018 0.000 0.238 155 S C 1.470 176.104 174.600 0.056 0.000 0.998 155 S CA 0.817 59.060 58.200 0.072 0.000 0.957 155 S CB -0.168 63.066 63.200 0.056 0.000 0.764 155 S HN 0.350 nan 8.310 nan 0.000 0.514 156 L N 0.949 122.186 121.223 0.022 0.000 2.872 156 L HA 0.336 4.665 4.340 -0.018 0.000 0.245 156 L C 0.036 176.918 176.870 0.020 0.000 1.211 156 L CA -0.186 54.666 54.840 0.019 0.000 1.013 156 L CB -0.202 41.843 42.059 -0.022 0.000 1.326 156 L HN 0.079 nan 8.230 nan 0.000 0.525 157 E N -0.504 119.729 120.200 0.056 0.000 2.539 157 E HA -0.246 4.094 4.350 -0.018 0.000 0.253 157 E C 0.017 176.630 176.600 0.022 0.000 1.145 157 E CA 1.061 57.503 56.400 0.070 0.000 0.738 157 E CB -1.411 28.319 29.700 0.050 0.000 1.308 157 E HN 0.527 nan 8.360 nan 0.000 0.409 158 M N -0.153 119.439 119.600 -0.014 0.000 2.367 158 M HA 0.425 4.894 4.480 -0.018 0.000 0.339 158 M C 1.136 177.328 176.300 -0.180 0.000 1.177 158 M CA 0.058 55.286 55.300 -0.120 0.000 1.068 158 M CB 1.568 34.065 32.600 -0.171 0.000 1.602 158 M HN 0.115 nan 8.290 nan 0.000 0.457 159 G N 1.068 109.637 108.800 -0.385 0.000 2.528 159 G HA2 0.580 4.530 3.960 -0.018 0.000 0.289 159 G HA3 0.580 4.530 3.960 -0.018 0.000 0.289 159 G C -1.151 173.438 174.900 -0.518 0.000 1.192 159 G CA -0.499 44.178 45.100 -0.704 0.000 0.921 159 G HN 0.542 nan 8.290 nan 0.000 0.512 160 V N 0.619 120.431 119.914 -0.171 0.000 2.656 160 V HA 0.411 4.520 4.120 -0.018 0.000 0.307 160 V C -0.766 175.415 176.094 0.146 0.000 1.051 160 V CA -0.774 61.479 62.300 -0.080 0.000 0.893 160 V CB 1.687 33.500 31.823 -0.016 0.000 0.999 160 V HN 0.642 nan 8.190 nan 0.000 0.426 161 L N 4.334 125.570 121.223 0.021 0.000 2.276 161 L HA 0.620 4.949 4.340 -0.018 0.000 0.286 161 L C 0.180 177.116 176.870 0.110 0.000 1.024 161 L CA 0.474 55.403 54.840 0.149 0.000 0.826 161 L CB 1.303 43.427 42.059 0.107 0.000 1.211 161 L HN 0.725 nan 8.230 nan 0.000 0.422 162 T N 4.775 119.428 114.554 0.164 0.000 2.727 162 T HA 0.233 4.573 4.350 -0.018 0.000 0.298 162 T C -0.161 174.580 174.700 0.068 0.000 0.942 162 T CA -0.180 62.012 62.100 0.153 0.000 0.997 162 T CB 0.322 69.291 68.868 0.169 0.000 0.917 162 T HN 0.609 nan 8.240 nan 0.000 0.487 163 E N 3.247 123.473 120.200 0.042 0.000 2.200 163 E HA 0.470 4.809 4.350 -0.018 0.000 0.283 163 E C -0.418 176.184 176.600 0.003 0.000 1.015 163 E CA -0.724 55.685 56.400 0.015 0.000 0.819 163 E CB 0.723 30.420 29.700 -0.005 0.000 1.081 163 E HN 0.508 nan 8.360 nan 0.000 0.397 164 V N 1.289 121.203 119.914 -0.000 0.000 2.914 164 V HA 0.580 4.690 4.120 -0.018 0.000 0.314 164 V C 0.122 176.218 176.094 0.002 0.000 1.084 164 V CA -0.151 62.144 62.300 -0.008 0.000 0.963 164 V CB 1.763 33.574 31.823 -0.020 0.000 1.025 164 V HN 0.686 nan 8.190 nan 0.000 0.432 165 S N 0.190 115.892 115.700 0.004 0.000 2.780 165 S HA 0.385 4.844 4.470 -0.018 0.000 0.248 165 S C 0.098 174.700 174.600 0.004 0.000 1.036 165 S CA 0.207 58.413 58.200 0.010 0.000 1.061 165 S CB -0.680 62.532 63.200 0.020 0.000 1.037 165 S HN 1.535 nan 8.310 nan 0.000 0.584 166 N N 0.067 118.766 118.700 -0.002 0.000 3.227 166 N HA 0.236 4.966 4.740 -0.018 0.000 0.241 166 N C 0.104 175.609 175.510 -0.009 0.000 1.480 166 N CA -0.584 52.464 53.050 -0.004 0.000 0.886 166 N CB 0.438 38.925 38.487 -0.001 0.000 1.406 166 N HN -0.060 nan 8.380 nan 0.000 0.514 167 E N -0.149 120.046 120.200 -0.008 0.000 2.058 167 E HA -0.256 4.083 4.350 -0.018 0.000 0.194 167 E C 1.120 177.712 176.600 -0.014 0.000 0.997 167 E CA 1.628 58.022 56.400 -0.010 0.000 0.801 167 E CB 0.017 29.712 29.700 -0.007 0.000 0.746 167 E HN 0.694 nan 8.360 nan 0.000 0.450 168 E N 0.213 120.405 120.200 -0.012 0.000 2.077 168 E HA -0.253 4.086 4.350 -0.018 0.000 0.193 168 E C 1.840 178.425 176.600 -0.025 0.000 0.989 168 E CA 1.413 57.803 56.400 -0.016 0.000 0.800 168 E CB 0.050 29.743 29.700 -0.011 0.000 0.746 168 E HN 0.331 nan 8.360 nan 0.000 0.452 169 E N 0.274 120.459 120.200 -0.025 0.000 2.077 169 E HA -0.228 4.112 4.350 -0.018 0.000 0.193 169 E C 2.200 178.770 176.600 -0.050 0.000 0.989 169 E CA 1.032 57.409 56.400 -0.039 0.000 0.800 169 E CB -0.117 29.566 29.700 -0.028 0.000 0.746 169 E HN 0.269 nan 8.360 nan 0.000 0.452 170 Q N 1.287 121.066 119.800 -0.035 0.000 2.124 170 Q HA -0.244 4.085 4.340 -0.018 0.000 0.202 170 Q C 1.686 177.662 176.000 -0.041 0.000 0.977 170 Q CA 1.504 57.286 55.803 -0.035 0.000 0.850 170 Q CB 0.049 28.775 28.738 -0.021 0.000 0.901 170 Q HN 0.381 nan 8.270 nan 0.000 0.429 171 E N 0.003 120.181 120.200 -0.037 0.000 2.047 171 E HA -0.154 4.185 4.350 -0.018 0.000 0.191 171 E C 2.272 178.841 176.600 -0.050 0.000 0.987 171 E CA 0.778 57.156 56.400 -0.037 0.000 0.799 171 E CB 0.005 29.688 29.700 -0.027 0.000 0.752 171 E HN 0.341 nan 8.360 nan 0.000 0.449 172 R N 0.415 120.879 120.500 -0.061 0.000 2.091 172 R HA -0.163 4.166 4.340 -0.018 0.000 0.238 172 R C 2.387 178.612 176.300 -0.125 0.000 1.136 172 R CA 1.213 57.261 56.100 -0.087 0.000 0.959 172 R CB -0.381 29.862 30.300 -0.096 0.000 0.856 172 R HN 0.110 nan 8.270 nan 0.000 0.437 173 A N 1.239 123.984 122.820 -0.125 0.000 1.908 173 A HA -0.169 4.140 4.320 -0.018 0.000 0.218 173 A C 2.167 179.699 177.584 -0.087 0.000 1.181 173 A CA 1.331 53.287 52.037 -0.136 0.000 0.627 173 A CB -0.503 18.439 19.000 -0.096 0.000 0.818 173 A HN 0.205 nan 8.150 nan 0.000 0.445 174 I N -0.401 120.132 120.570 -0.062 0.000 2.179 174 I HA -0.283 3.877 4.170 -0.018 0.000 0.242 174 I C 2.985 179.077 176.117 -0.041 0.000 1.088 174 I CA 1.043 62.315 61.300 -0.046 0.000 1.357 174 I CB -0.329 37.647 38.000 -0.040 0.000 1.051 174 I HN 0.370 nan 8.210 nan 0.000 0.409 175 A N 0.694 123.487 122.820 -0.045 0.000 1.940 175 A HA -0.161 4.149 4.320 -0.018 0.000 0.219 175 A C 2.177 179.746 177.584 -0.026 0.000 1.176 175 A CA 1.486 53.502 52.037 -0.034 0.000 0.631 175 A CB -0.804 18.174 19.000 -0.036 0.000 0.814 175 A HN 0.431 nan 8.150 nan 0.000 0.446 176 L N -1.229 119.962 121.223 -0.053 0.000 2.554 176 L HA 0.178 4.507 4.340 -0.018 0.000 0.226 176 L C 1.612 178.507 176.870 0.041 0.000 1.137 176 L CA 0.549 55.376 54.840 -0.021 0.000 0.863 176 L CB -0.214 41.749 42.059 -0.160 0.000 0.985 176 L HN 0.582 nan 8.230 nan 0.000 0.451 177 G N 0.293 109.099 108.800 0.010 0.000 2.160 177 G HA2 -0.262 3.688 3.960 -0.018 0.000 0.244 177 G HA3 -0.262 3.688 3.960 -0.018 0.000 0.244 177 G C 0.367 175.300 174.900 0.056 0.000 1.022 177 G CA -0.005 45.112 45.100 0.028 0.000 0.741 177 G HN 0.504 nan 8.290 nan 0.000 0.508 178 A N -0.416 122.439 122.820 0.058 0.000 2.520 178 A HA 0.593 4.903 4.320 -0.018 0.000 0.245 178 A C 1.321 178.938 177.584 0.054 0.000 1.072 178 A CA 1.073 53.180 52.037 0.116 0.000 0.761 178 A CB 0.323 19.381 19.000 0.097 0.000 1.004 178 A HN 0.449 nan 8.150 nan 0.000 0.499 179 K N 1.081 121.504 120.400 0.039 0.000 2.262 179 K HA 0.140 4.450 4.320 -0.018 0.000 0.200 179 K C -0.466 176.143 176.600 0.015 0.000 1.049 179 K CA 0.732 56.975 56.287 -0.074 0.000 0.979 179 K CB 0.317 32.600 32.500 -0.362 0.000 0.773 179 K HN 0.487 nan 8.250 nan 0.000 0.474 180 V N 2.259 122.266 119.914 0.156 0.000 2.409 180 V HA 0.227 4.336 4.120 -0.018 0.000 0.290 180 V C -0.618 175.564 176.094 0.147 0.000 1.017 180 V CA -0.836 61.573 62.300 0.183 0.000 0.841 180 V CB 1.772 33.812 31.823 0.361 0.000 1.003 180 V HN -0.203 nan 8.190 nan 0.000 0.426 181 V N 3.553 123.509 119.914 0.071 0.000 2.435 181 V HA 0.777 4.886 4.120 -0.018 0.000 0.290 181 V C 0.730 176.845 176.094 0.034 0.000 1.030 181 V CA -0.304 62.027 62.300 0.052 0.000 0.881 181 V CB 2.024 33.858 31.823 0.017 0.000 0.983 181 V HN 0.908 nan 8.190 nan 0.000 0.445 182 G N 4.465 113.288 108.800 0.038 0.000 2.368 182 G HA2 0.660 4.610 3.960 -0.018 0.000 0.320 182 G HA3 0.660 4.610 3.960 -0.018 0.000 0.320 182 G C -0.647 174.259 174.900 0.011 0.000 1.158 182 G CA -0.567 44.546 45.100 0.022 0.000 0.912 182 G HN 0.649 nan 8.290 nan 0.000 0.456 183 I N 2.582 123.153 120.570 0.002 0.000 2.337 183 I HA 0.078 4.238 4.170 -0.018 0.000 0.291 183 I C -0.020 176.108 176.117 0.019 0.000 1.046 183 I CA -0.714 60.588 61.300 0.005 0.000 1.324 183 I CB 1.045 39.042 38.000 -0.004 0.000 1.409 183 I HN 0.293 nan 8.210 nan 0.000 0.494 184 N N 6.467 125.180 118.700 0.021 0.000 2.420 184 N HA 0.124 4.853 4.740 -0.018 0.000 0.249 184 N C 0.589 176.120 175.510 0.034 0.000 1.033 184 N CA -0.130 52.941 53.050 0.035 0.000 0.944 184 N CB 0.642 39.151 38.487 0.037 0.000 1.113 184 N HN 0.444 nan 8.380 nan 0.000 0.502 185 N N 2.009 120.733 118.700 0.041 0.000 2.520 185 N HA -0.108 4.622 4.740 -0.018 0.000 0.185 185 N C 0.415 175.946 175.510 0.035 0.000 1.068 185 N CA 0.524 53.593 53.050 0.032 0.000 0.911 185 N CB 0.359 38.867 38.487 0.035 0.000 0.961 185 N HN 0.521 nan 8.380 nan 0.000 0.446 186 R N 1.525 122.054 120.500 0.049 0.000 2.294 186 R HA 0.094 4.423 4.340 -0.018 0.000 0.319 186 R C -1.213 175.118 176.300 0.051 0.000 0.984 186 R CA -0.484 55.647 56.100 0.052 0.000 0.861 186 R CB 0.770 31.112 30.300 0.069 0.000 1.104 186 R HN -0.200 nan 8.270 nan 0.000 0.451 187 D N 5.231 125.655 120.400 0.040 0.000 2.347 187 D HA 0.074 4.704 4.640 -0.018 0.000 0.235 187 D C 0.988 177.314 176.300 0.043 0.000 1.149 187 D CA -0.258 53.766 54.000 0.038 0.000 0.850 187 D CB 1.112 41.927 40.800 0.025 0.000 1.061 187 D HN 0.622 nan 8.370 nan 0.000 0.487 188 L N 3.510 124.769 121.223 0.061 0.000 2.549 188 L HA -0.056 4.274 4.340 -0.018 0.000 0.229 188 L C 2.313 179.196 176.870 0.021 0.000 1.158 188 L CA 0.592 55.468 54.840 0.059 0.000 0.842 188 L CB -0.074 42.054 42.059 0.114 0.000 0.952 188 L HN 0.274 nan 8.230 nan 0.000 0.452 189 R N 0.512 121.024 120.500 0.020 0.000 2.075 189 R HA -0.119 4.210 4.340 -0.018 0.000 0.232 189 R C 1.045 177.344 176.300 -0.001 0.000 1.126 189 R CA 1.558 57.660 56.100 0.004 0.000 0.963 189 R CB -0.181 30.123 30.300 0.008 0.000 0.858 189 R HN 0.472 nan 8.270 nan 0.000 0.435 190 D N -1.317 119.086 120.400 0.007 0.000 2.527 190 D HA 0.088 4.717 4.640 -0.018 0.000 0.224 190 D C 0.541 176.846 176.300 0.008 0.000 1.217 190 D CA -0.246 53.757 54.000 0.004 0.000 0.819 190 D CB 0.043 40.846 40.800 0.005 0.000 1.061 190 D HN 0.117 nan 8.370 nan 0.000 0.515 191 L N -0.209 121.023 121.223 0.014 0.000 5.051 191 L HA -0.243 4.086 4.340 -0.018 0.000 0.432 191 L C 0.274 177.157 176.870 0.022 0.000 1.055 191 L CA 0.781 55.633 54.840 0.020 0.000 1.095 191 L CB -2.418 39.647 42.059 0.010 0.000 1.957 191 L HN 0.312 nan 8.230 nan 0.000 0.727 192 S N 0.349 116.060 115.700 0.019 0.000 2.576 192 S HA 0.666 5.126 4.470 -0.018 0.000 0.276 192 S C -0.161 174.453 174.600 0.022 0.000 1.339 192 S CA -0.600 57.611 58.200 0.017 0.000 1.039 192 S CB 1.840 65.047 63.200 0.012 0.000 0.902 192 S HN 0.258 nan 8.310 nan 0.000 0.516 193 I N 1.707 122.289 120.570 0.020 0.000 2.474 193 I HA 0.485 4.645 4.170 -0.018 0.000 0.294 193 I C -0.875 175.250 176.117 0.013 0.000 1.005 193 I CA -0.388 60.926 61.300 0.022 0.000 1.113 193 I CB 1.953 39.970 38.000 0.028 0.000 1.289 193 I HN 0.672 nan 8.210 nan 0.000 0.436 194 D N 5.897 126.302 120.400 0.009 0.000 2.470 194 D HA 0.239 4.868 4.640 -0.018 0.000 0.233 194 D C 0.380 176.671 176.300 -0.014 0.000 1.372 194 D CA -0.425 53.572 54.000 -0.004 0.000 0.994 194 D CB 1.319 42.115 40.800 -0.007 0.000 1.377 194 D HN 0.399 nan 8.370 nan 0.000 0.586 195 L N 2.364 123.574 121.223 -0.021 0.000 2.349 195 L HA -0.106 4.224 4.340 -0.018 0.000 0.220 195 L C 1.523 178.338 176.870 -0.091 0.000 1.130 195 L CA 0.539 55.356 54.840 -0.039 0.000 0.791 195 L CB -0.272 41.765 42.059 -0.036 0.000 0.918 195 L HN 0.384 nan 8.230 nan 0.000 0.444 196 N N 0.162 118.813 118.700 -0.082 0.000 2.453 196 N HA -0.111 4.619 4.740 -0.018 0.000 0.183 196 N C 1.814 177.263 175.510 -0.102 0.000 1.041 196 N CA 0.588 53.572 53.050 -0.110 0.000 0.900 196 N CB -0.085 38.360 38.487 -0.070 0.000 0.961 196 N HN 0.342 nan 8.380 nan 0.000 0.443 197 R N 0.213 120.673 120.500 -0.067 0.000 2.081 197 R HA -0.035 4.294 4.340 -0.018 0.000 0.235 197 R C 1.712 177.974 176.300 -0.063 0.000 1.131 197 R CA 1.194 57.265 56.100 -0.047 0.000 0.960 197 R CB -0.615 29.671 30.300 -0.023 0.000 0.856 197 R HN 0.220 nan 8.270 nan 0.000 0.436 198 T N 0.684 115.184 114.554 -0.090 0.000 2.770 198 T HA -0.059 4.280 4.350 -0.018 0.000 0.263 198 T C 1.858 176.422 174.700 -0.226 0.000 1.039 198 T CA 1.022 63.057 62.100 -0.108 0.000 1.142 198 T CB -0.048 68.769 68.868 -0.085 0.000 0.868 198 T HN 0.316 nan 8.240 nan 0.000 0.435 199 R N 1.259 121.504 120.500 -0.425 0.000 2.091 199 R HA -0.099 4.230 4.340 -0.018 0.000 0.238 199 R C 2.454 178.626 176.300 -0.213 0.000 1.136 199 R CA 1.499 57.137 56.100 -0.770 0.000 0.959 199 R CB -0.297 29.568 30.300 -0.724 0.000 0.856 199 R HN 0.603 nan 8.270 nan 0.000 0.437 200 E N 0.641 120.778 120.200 -0.105 0.000 2.170 200 E HA -0.071 4.268 4.350 -0.018 0.000 0.191 200 E C 2.086 178.698 176.600 0.020 0.000 0.981 200 E CA 0.777 57.172 56.400 -0.008 0.000 0.830 200 E CB -0.003 29.691 29.700 -0.011 0.000 0.775 200 E HN 0.358 nan 8.360 nan 0.000 0.470 201 L N 0.639 121.863 121.223 0.003 0.000 2.298 201 L HA 0.163 4.493 4.340 -0.018 0.000 0.209 201 L C 2.619 179.508 176.870 0.032 0.000 1.084 201 L CA 0.517 55.364 54.840 0.012 0.000 0.816 201 L CB -0.352 41.705 42.059 -0.004 0.000 0.967 201 L HN 0.062 nan 8.230 nan 0.000 0.460 202 A N 1.312 124.165 122.820 0.056 0.000 1.883 202 A HA -0.113 4.197 4.320 -0.018 0.000 0.217 202 A C -0.096 177.541 177.584 0.088 0.000 1.186 202 A CA 1.655 53.739 52.037 0.078 0.000 0.624 202 A CB -1.798 17.278 19.000 0.127 0.000 0.822 202 A HN 0.266 nan 8.150 nan 0.000 0.444 203 P HA -0.182 nan 4.420 nan 0.000 0.218 203 P C 0.885 178.208 177.300 0.039 0.000 1.148 203 P CA 1.457 64.612 63.100 0.091 0.000 0.822 203 P CB -0.160 31.611 31.700 0.119 0.000 0.784 204 K N -0.366 120.053 120.400 0.032 0.000 2.283 204 K HA -0.035 4.275 4.320 -0.018 0.000 0.202 204 K C 2.007 178.599 176.600 -0.013 0.000 1.048 204 K CA 0.964 57.254 56.287 0.005 0.000 0.948 204 K CB -0.863 31.638 32.500 0.002 0.000 0.742 204 K HN 0.235 nan 8.250 nan 0.000 0.458 205 L N 0.901 122.120 121.223 -0.006 0.000 2.079 205 L HA -0.107 4.222 4.340 -0.018 0.000 0.210 205 L C 1.100 177.945 176.870 -0.041 0.000 1.081 205 L CA 1.149 55.977 54.840 -0.021 0.000 0.752 205 L CB -0.937 41.113 42.059 -0.014 0.000 0.896 205 L HN 0.434 nan 8.230 nan 0.000 0.433 206 G N -1.321 107.454 108.800 -0.041 0.000 2.719 206 G HA2 -0.226 3.723 3.960 -0.018 0.000 0.686 206 G HA3 -0.226 3.723 3.960 -0.018 0.000 0.686 206 G C 0.166 175.032 174.900 -0.056 0.000 1.201 206 G CA -0.063 44.980 45.100 -0.094 0.000 0.768 206 G HN 0.566 nan 8.290 nan 0.000 0.629 207 H N 0.409 119.464 119.070 -0.025 0.000 2.489 207 H HA -0.033 4.519 4.556 -0.007 0.000 0.295 207 H C 1.856 177.163 175.328 -0.036 0.000 1.082 207 H CA 1.968 57.997 56.048 -0.031 0.000 1.295 207 H CB -0.100 29.644 29.762 -0.030 0.000 1.380 207 H HN 0.426 nan 8.280 nan 0.000 0.548 208 N N -0.168 118.548 118.700 0.026 0.000 2.422 208 N HA 0.086 4.816 4.740 -0.018 0.000 0.181 208 N C -0.621 174.881 175.510 -0.012 0.000 1.080 208 N CA 0.369 53.434 53.050 0.025 0.000 0.893 208 N CB 0.807 39.289 38.487 -0.008 0.000 0.973 208 N HN 0.153 nan 8.380 nan 0.000 0.456 209 V N 0.756 120.660 119.914 -0.018 0.000 2.472 209 V HA 0.257 4.367 4.120 -0.018 0.000 0.290 209 V C 0.206 176.287 176.094 -0.021 0.000 1.037 209 V CA -0.679 61.607 62.300 -0.023 0.000 0.908 209 V CB 1.685 33.495 31.823 -0.022 0.000 0.985 209 V HN 0.021 nan 8.190 nan 0.000 0.454 210 T N 4.740 119.279 114.554 -0.026 0.000 2.761 210 T HA 0.379 4.719 4.350 -0.018 0.000 0.296 210 T C -0.136 174.541 174.700 -0.037 0.000 0.934 210 T CA -0.080 61.996 62.100 -0.040 0.000 1.091 210 T CB 0.862 69.704 68.868 -0.044 0.000 0.896 210 T HN 0.374 nan 8.240 nan 0.000 0.515 211 V N 5.842 125.717 119.914 -0.065 0.000 2.394 211 V HA 0.426 4.536 4.120 -0.018 0.000 0.282 211 V C -0.118 175.896 176.094 -0.133 0.000 1.031 211 V CA -0.868 61.391 62.300 -0.068 0.000 0.881 211 V CB 1.305 33.094 31.823 -0.056 0.000 0.982 211 V HN 0.694 nan 8.190 nan 0.000 0.451 212 I N 3.492 123.998 120.570 -0.107 0.000 2.441 212 I HA 0.386 4.546 4.170 -0.018 0.000 0.295 212 I C 0.278 176.311 176.117 -0.140 0.000 0.994 212 I CA -0.040 61.160 61.300 -0.166 0.000 1.144 212 I CB 1.883 39.842 38.000 -0.068 0.000 1.314 212 I HN 0.602 nan 8.210 nan 0.000 0.445 213 S N 6.490 122.058 115.700 -0.220 0.000 2.457 213 S HA 0.454 4.913 4.470 -0.018 0.000 0.289 213 S C -0.440 174.230 174.600 0.117 0.000 1.163 213 S CA -0.591 57.592 58.200 -0.029 0.000 1.078 213 S CB 0.513 63.748 63.200 0.059 0.000 0.987 213 S HN 0.559 nan 8.310 nan 0.000 0.482 214 E N 2.896 123.157 120.200 0.103 0.000 2.238 214 E HA 0.635 4.974 4.350 -0.018 0.000 0.267 214 E C -0.867 175.803 176.600 0.117 0.000 0.887 214 E CA -1.055 55.418 56.400 0.121 0.000 0.769 214 E CB 1.556 31.303 29.700 0.078 0.000 1.187 214 E HN 0.607 nan 8.360 nan 0.000 0.416 215 S N 0.409 116.186 115.700 0.129 0.000 3.092 215 S HA 0.057 4.516 4.470 -0.018 0.000 0.857 215 S C 0.724 175.380 174.600 0.093 0.000 1.014 215 S CA 0.433 58.698 58.200 0.108 0.000 1.283 215 S CB -0.810 62.445 63.200 0.093 0.000 0.910 215 S HN 1.501 nan 8.310 nan 0.000 0.245 216 G N 0.361 109.209 108.800 0.081 0.000 2.159 216 G HA2 -0.255 3.695 3.960 -0.018 0.000 0.256 216 G HA3 -0.255 3.695 3.960 -0.018 0.000 0.256 216 G C -0.154 174.773 174.900 0.045 0.000 0.977 216 G CA 0.233 45.368 45.100 0.059 0.000 0.652 216 G HN 1.025 nan 8.290 nan 0.000 0.531 217 I N 1.486 122.087 120.570 0.051 0.000 2.291 217 I HA 0.338 4.497 4.170 -0.018 0.000 0.292 217 I C 0.895 177.011 176.117 -0.002 0.000 1.064 217 I CA -0.305 60.995 61.300 -0.000 0.000 1.269 217 I CB 1.005 38.981 38.000 -0.040 0.000 1.418 217 I HN 0.257 nan 8.210 nan 0.000 0.485 218 N N 2.140 120.835 118.700 -0.008 0.000 2.317 218 N HA 0.079 4.808 4.740 -0.018 0.000 0.199 218 N C 0.095 175.602 175.510 -0.005 0.000 1.145 218 N CA -0.056 53.001 53.050 0.011 0.000 0.882 218 N CB 0.582 39.090 38.487 0.036 0.000 1.113 218 N HN 0.624 nan 8.380 nan 0.000 0.486 219 T N -3.367 111.173 114.554 -0.024 0.000 2.930 219 T HA 0.189 4.528 4.350 -0.018 0.000 0.290 219 T C 0.381 175.073 174.700 -0.013 0.000 1.052 219 T CA -0.806 61.291 62.100 -0.004 0.000 1.017 219 T CB 1.620 70.492 68.868 0.007 0.000 1.137 219 T HN 0.073 nan 8.240 nan 0.000 0.511 220 Y N 1.870 122.106 120.300 -0.108 0.000 2.224 220 Y HA 0.038 4.577 4.550 -0.018 0.000 0.289 220 Y C 2.582 178.394 175.900 -0.147 0.000 1.146 220 Y CA 2.076 60.096 58.100 -0.133 0.000 1.182 220 Y CB -0.893 37.502 38.460 -0.110 0.000 0.983 220 Y HN 0.845 nan 8.280 nan 0.000 0.524 221 A N 0.001 122.762 122.820 -0.099 0.000 1.933 221 A HA -0.236 4.074 4.320 -0.018 0.000 0.218 221 A C 2.136 179.615 177.584 -0.175 0.000 1.175 221 A CA 1.870 53.805 52.037 -0.170 0.000 0.628 221 A CB -0.703 18.260 19.000 -0.062 0.000 0.814 221 A HN 0.649 nan 8.150 nan 0.000 0.444 222 Q N -0.694 119.027 119.800 -0.132 0.000 2.079 222 Q HA -0.091 4.238 4.340 -0.018 0.000 0.200 222 Q C 2.116 178.003 176.000 -0.188 0.000 0.974 222 Q CA 1.513 57.248 55.803 -0.114 0.000 0.840 222 Q CB -0.263 28.414 28.738 -0.101 0.000 0.898 222 Q HN 0.476 nan 8.270 nan 0.000 0.430 223 V N 0.993 120.713 119.914 -0.323 0.000 2.343 223 V HA -0.275 3.834 4.120 -0.018 0.000 0.247 223 V C 2.210 178.122 176.094 -0.303 0.000 1.051 223 V CA 1.651 63.675 62.300 -0.459 0.000 1.036 223 V CB -0.438 31.165 31.823 -0.367 0.000 0.654 223 V HN 0.320 nan 8.190 nan 0.000 0.451 224 R N -0.112 120.098 120.500 -0.484 0.000 2.092 224 R HA -0.135 4.194 4.340 -0.018 0.000 0.231 224 R C 2.194 178.459 176.300 -0.059 0.000 1.119 224 R CA 1.385 57.227 56.100 -0.430 0.000 0.970 224 R CB -0.630 29.347 30.300 -0.539 0.000 0.864 224 R HN 0.676 nan 8.270 nan 0.000 0.440 225 E N 1.140 121.348 120.200 0.013 0.000 2.028 225 E HA -0.113 4.227 4.350 -0.018 0.000 0.191 225 E C 1.954 178.792 176.600 0.398 0.000 0.988 225 E CA 0.852 57.379 56.400 0.211 0.000 0.799 225 E CB 0.034 29.813 29.700 0.131 0.000 0.755 225 E HN 0.240 nan 8.360 nan 0.000 0.447 226 L N 1.343 122.778 121.223 0.353 0.000 2.376 226 L HA -0.070 4.259 4.340 -0.018 0.000 0.219 226 L C 2.619 179.798 176.870 0.515 0.000 1.133 226 L CA 0.894 56.056 54.840 0.536 0.000 0.816 226 L CB -0.363 41.979 42.059 0.472 0.000 0.933 226 L HN 0.176 nan 8.230 nan 0.000 0.449 227 S N -1.785 114.137 115.700 0.370 0.000 2.507 227 S HA -0.158 4.301 4.470 -0.018 0.000 0.235 227 S C 1.624 176.163 174.600 -0.101 0.000 0.988 227 S CA 0.603 58.889 58.200 0.143 0.000 0.944 227 S CB -0.493 62.812 63.200 0.175 0.000 0.762 227 S HN 0.496 nan 8.310 nan 0.000 0.526 228 H N -0.665 118.446 119.070 0.067 0.000 2.539 228 H HA 0.265 4.809 4.556 -0.019 0.000 0.267 228 H C 0.426 175.562 175.328 -0.321 0.000 0.982 228 H CA 0.477 56.430 56.048 -0.158 0.000 1.146 228 H CB 0.042 29.627 29.762 -0.296 0.000 1.382 228 H HN 0.559 nan 8.280 nan 0.000 0.577 229 F N -0.074 119.930 119.950 0.089 0.000 2.602 229 F HA 0.385 4.903 4.527 -0.015 0.000 0.284 229 F C 1.317 177.094 175.800 -0.038 0.000 1.111 229 F CA 0.062 58.084 58.000 0.037 0.000 1.405 229 F CB 0.659 39.684 39.000 0.041 0.000 1.121 229 F HN -0.038 nan 8.300 nan 0.000 0.603 230 A N -0.069 122.802 122.820 0.084 0.000 2.430 230 A HA 0.522 4.832 4.320 -0.018 0.000 0.300 230 A C -0.061 177.387 177.584 -0.227 0.000 1.124 230 A CA -0.589 51.377 52.037 -0.119 0.000 0.766 230 A CB 0.646 19.482 19.000 -0.274 0.000 1.328 230 A HN 0.204 nan 8.150 nan 0.000 0.424 231 N N -0.482 118.071 118.700 -0.246 0.000 2.353 231 N HA 0.387 5.117 4.740 -0.018 0.000 0.185 231 N C 0.438 175.727 175.510 -0.368 0.000 1.098 231 N CA 0.808 53.713 53.050 -0.242 0.000 0.872 231 N CB 0.648 39.035 38.487 -0.167 0.000 0.970 231 N HN 0.910 nan 8.380 nan 0.000 0.467 232 G N -0.671 107.773 108.800 -0.593 0.000 2.506 232 G HA2 0.519 4.468 3.960 -0.018 0.000 0.292 232 G HA3 0.519 4.468 3.960 -0.018 0.000 0.292 232 G C -2.006 172.258 174.900 -1.059 0.000 1.425 232 G CA -0.786 43.876 45.100 -0.730 0.000 0.788 232 G HN -0.023 nan 8.290 nan 0.000 0.490 233 F N -0.573 119.197 119.950 -0.300 0.000 2.565 233 F HA 0.673 5.189 4.527 -0.017 0.000 0.313 233 F C -0.110 175.700 175.800 0.017 0.000 1.091 233 F CA -0.782 57.159 58.000 -0.098 0.000 0.915 233 F CB 2.615 41.611 39.000 -0.006 0.000 1.208 233 F HN 0.402 nan 8.300 nan 0.000 0.453 234 L N 4.690 126.061 121.223 0.247 0.000 2.298 234 L HA 0.715 5.045 4.340 -0.018 0.000 0.284 234 L C -1.340 175.654 176.870 0.207 0.000 1.013 234 L CA -0.207 54.743 54.840 0.183 0.000 0.824 234 L CB 0.616 42.746 42.059 0.117 0.000 1.221 234 L HN 0.581 nan 8.230 nan 0.000 0.418 235 I N 4.164 124.846 120.570 0.187 0.000 2.647 235 I HA 0.549 4.709 4.170 -0.018 0.000 0.295 235 I C 0.347 176.538 176.117 0.124 0.000 1.078 235 I CA -0.318 61.076 61.300 0.156 0.000 1.048 235 I CB 2.186 40.279 38.000 0.155 0.000 1.239 235 I HN 0.729 nan 8.210 nan 0.000 0.421 236 G N 1.759 110.645 108.800 0.144 0.000 2.917 236 G HA2 -0.025 3.924 3.960 -0.018 0.000 0.202 236 G HA3 -0.025 3.924 3.960 -0.018 0.000 0.202 236 G C 0.977 175.989 174.900 0.186 0.000 1.302 236 G CA 0.437 45.647 45.100 0.183 0.000 0.685 236 G HN 0.482 nan 8.290 nan 0.000 0.914 237 S N 1.824 117.619 115.700 0.159 0.000 2.369 237 S HA -0.172 4.288 4.470 -0.018 0.000 0.225 237 S C 2.709 177.394 174.600 0.141 0.000 1.043 237 S CA 2.060 60.341 58.200 0.135 0.000 1.074 237 S CB -0.673 62.592 63.200 0.108 0.000 0.962 237 S HN 0.849 nan 8.310 nan 0.000 0.433 238 A N 0.707 123.611 122.820 0.141 0.000 2.093 238 A HA -0.110 4.199 4.320 -0.018 0.000 0.222 238 A C 1.985 179.719 177.584 0.250 0.000 1.162 238 A CA 1.401 53.542 52.037 0.173 0.000 0.655 238 A CB -0.668 18.401 19.000 0.116 0.000 0.805 238 A HN 0.516 nan 8.150 nan 0.000 0.461 239 L N -2.401 118.953 121.223 0.218 0.000 2.362 239 L HA 0.058 4.387 4.340 -0.018 0.000 0.204 239 L C 2.506 179.526 176.870 0.250 0.000 1.060 239 L CA 0.135 55.119 54.840 0.239 0.000 0.827 239 L CB -0.468 41.738 42.059 0.246 0.000 1.027 239 L HN 0.194 nan 8.230 nan 0.000 0.474 240 M N 0.578 120.304 119.600 0.210 0.000 2.213 240 M HA -0.099 4.371 4.480 -0.018 0.000 0.263 240 M C 2.224 178.585 176.300 0.102 0.000 1.062 240 M CA 1.453 56.854 55.300 0.168 0.000 1.105 240 M CB -1.035 31.675 32.600 0.183 0.000 1.385 240 M HN 0.273 nan 8.290 nan 0.000 0.417 241 A N -0.954 121.895 122.820 0.047 0.000 2.235 241 A HA -0.012 4.298 4.320 -0.018 0.000 0.208 241 A C -0.113 177.278 177.584 -0.322 0.000 1.172 241 A CA 0.421 52.379 52.037 -0.132 0.000 0.786 241 A CB -0.865 18.012 19.000 -0.205 0.000 0.804 241 A HN 0.500 nan 8.150 nan 0.000 0.479 242 H N -0.873 118.229 119.070 0.053 0.000 2.538 242 H HA 0.311 4.856 4.556 -0.018 0.000 0.353 242 H C 0.127 175.477 175.328 0.036 0.000 1.109 242 H CA -0.770 55.304 56.048 0.043 0.000 1.192 242 H CB 1.397 31.182 29.762 0.040 0.000 1.555 242 H HN 0.114 nan 8.280 nan 0.000 0.518 243 D N 0.823 121.309 120.400 0.144 0.000 2.087 243 D HA -0.161 4.468 4.640 -0.018 0.000 0.192 243 D C 0.432 176.787 176.300 0.092 0.000 0.993 243 D CA 1.324 55.378 54.000 0.090 0.000 0.828 243 D CB -0.046 40.794 40.800 0.067 0.000 0.968 243 D HN 0.514 nan 8.370 nan 0.000 0.448 244 D N 0.477 120.944 120.400 0.111 0.000 2.374 244 D HA 0.009 4.638 4.640 -0.018 0.000 0.240 244 D C 0.939 177.296 176.300 0.094 0.000 1.229 244 D CA -0.263 53.797 54.000 0.100 0.000 0.895 244 D CB 0.714 41.567 40.800 0.088 0.000 1.046 244 D HN -0.190 nan 8.370 nan 0.000 0.498 245 L N 4.997 126.265 121.223 0.075 0.000 2.072 245 L HA -0.099 4.231 4.340 -0.018 0.000 0.205 245 L C 2.051 178.932 176.870 0.020 0.000 1.079 245 L CA 1.555 56.412 54.840 0.028 0.000 0.752 245 L CB -0.720 41.302 42.059 -0.060 0.000 0.906 245 L HN 0.612 nan 8.230 nan 0.000 0.436 246 H N -0.662 118.450 119.070 0.070 0.000 2.289 246 H HA -0.162 4.383 4.556 -0.018 0.000 0.296 246 H C 2.050 177.336 175.328 -0.070 0.000 1.091 246 H CA 1.745 57.828 56.048 0.060 0.000 1.274 246 H CB -0.229 29.594 29.762 0.101 0.000 1.364 246 H HN 0.419 nan 8.280 nan 0.000 0.490 247 A N 1.197 124.065 122.820 0.079 0.000 1.883 247 A HA -0.169 4.140 4.320 -0.018 0.000 0.217 247 A C 2.742 180.242 177.584 -0.139 0.000 1.186 247 A CA 2.150 54.156 52.037 -0.051 0.000 0.624 247 A CB -1.004 17.965 19.000 -0.050 0.000 0.822 247 A HN 0.477 nan 8.150 nan 0.000 0.444 248 A N -0.726 122.014 122.820 -0.132 0.000 1.940 248 A HA -0.014 4.295 4.320 -0.018 0.000 0.219 248 A C 2.263 179.740 177.584 -0.179 0.000 1.176 248 A CA 1.901 53.818 52.037 -0.201 0.000 0.631 248 A CB -0.958 17.981 19.000 -0.101 0.000 0.814 248 A HN 0.395 nan 8.150 nan 0.000 0.446 249 V N -0.092 119.706 119.914 -0.193 0.000 2.237 249 V HA -0.289 3.821 4.120 -0.018 0.000 0.245 249 V C 2.602 178.451 176.094 -0.408 0.000 1.046 249 V CA 2.372 64.465 62.300 -0.345 0.000 1.007 249 V CB -0.826 30.655 31.823 -0.569 0.000 0.638 249 V HN 0.560 nan 8.190 nan 0.000 0.445 250 R N -0.524 119.740 120.500 -0.393 0.000 2.127 250 R HA -0.183 4.147 4.340 -0.018 0.000 0.238 250 R C 2.479 178.658 176.300 -0.202 0.000 1.134 250 R CA 1.510 57.438 56.100 -0.288 0.000 0.975 250 R CB -0.391 29.784 30.300 -0.209 0.000 0.865 250 R HN 0.407 nan 8.270 nan 0.000 0.447 251 R N 0.204 120.590 120.500 -0.190 0.000 2.081 251 R HA -0.099 4.230 4.340 -0.018 0.000 0.235 251 R C 1.926 178.164 176.300 -0.103 0.000 1.131 251 R CA 1.316 57.329 56.100 -0.144 0.000 0.960 251 R CB 0.053 30.261 30.300 -0.154 0.000 0.856 251 R HN 0.076 nan 8.270 nan 0.000 0.436 252 V N 0.219 120.060 119.914 -0.122 0.000 2.535 252 V HA -0.123 3.987 4.120 -0.018 0.000 0.246 252 V C 1.798 177.889 176.094 -0.005 0.000 1.045 252 V CA 0.998 63.259 62.300 -0.065 0.000 1.058 252 V CB -0.086 31.663 31.823 -0.123 0.000 0.689 252 V HN 0.212 nan 8.190 nan 0.000 0.461 253 L N -0.925 120.212 121.223 -0.144 0.000 2.270 253 L HA 0.107 4.436 4.340 -0.018 0.000 0.210 253 L C 1.763 178.755 176.870 0.203 0.000 1.104 253 L CA 1.741 56.538 54.840 -0.071 0.000 0.804 253 L CB -0.149 41.702 42.059 -0.347 0.000 0.937 253 L HN 0.237 nan 8.230 nan 0.000 0.450 254 L N -2.542 118.639 121.223 -0.070 0.000 2.948 254 L HA 0.533 4.863 4.340 -0.018 0.000 0.259 254 L C 0.788 177.035 176.870 -1.039 0.000 1.136 254 L CA 0.179 54.819 54.840 -0.334 0.000 0.959 254 L CB 0.246 42.277 42.059 -0.046 0.000 1.370 254 L HN 0.179 nan 8.230 nan 0.000 0.552 255 G N 1.021 109.395 108.800 -0.710 0.000 2.603 255 G HA2 -0.154 3.795 3.960 -0.018 0.000 0.686 255 G HA3 -0.154 3.795 3.960 -0.018 0.000 0.686 255 G C -0.655 174.138 174.900 -0.179 0.000 1.286 255 G CA -0.819 43.978 45.100 -0.506 0.000 0.871 255 G HN 0.128 nan 8.290 nan 0.000 0.568 256 E N 1.522 121.693 120.200 -0.049 0.000 1.979 256 E HA 0.110 4.449 4.350 -0.018 0.000 0.285 256 E C 0.285 177.004 176.600 0.199 0.000 1.188 256 E CA -0.418 56.042 56.400 0.100 0.000 1.214 256 E CB -0.126 29.693 29.700 0.199 0.000 1.210 256 E HN 0.371 nan 8.360 nan 0.000 0.477 257 N N 2.444 121.248 118.700 0.172 0.000 2.515 257 N HA 0.190 4.919 4.740 -0.018 0.000 0.279 257 N C -0.233 175.534 175.510 0.429 0.000 1.164 257 N CA -0.104 53.108 53.050 0.270 0.000 0.982 257 N CB 1.518 40.186 38.487 0.301 0.000 1.170 257 N HN 0.184 nan 8.380 nan 0.000 0.474 258 K N 0.325 120.969 120.400 0.408 0.000 2.378 258 K HA 0.435 4.744 4.320 -0.018 0.000 0.252 258 K C -1.622 175.209 176.600 0.385 0.000 0.931 258 K CA -0.628 55.904 56.287 0.408 0.000 0.794 258 K CB 1.399 34.096 32.500 0.330 0.000 1.181 258 K HN 0.183 nan 8.250 nan 0.000 0.425 259 V N 4.568 124.678 119.914 0.326 0.000 2.313 259 V HA 0.259 4.368 4.120 -0.018 0.000 0.278 259 V C -0.182 176.030 176.094 0.197 0.000 1.017 259 V CA -0.908 61.573 62.300 0.301 0.000 0.823 259 V CB 0.883 32.856 31.823 0.251 0.000 1.010 259 V HN 0.909 nan 8.190 nan 0.000 0.443 260 C N 4.053 123.461 119.300 0.180 0.000 2.422 260 C HA 0.682 5.131 4.460 -0.018 0.000 0.364 260 C C 1.541 176.576 174.990 0.075 0.000 1.251 260 C CA 0.881 59.968 59.018 0.114 0.000 2.441 260 C CB 0.569 28.375 27.740 0.109 0.000 2.393 260 C HN 1.428 nan 8.230 nan 0.000 0.606 261 G N 3.387 112.199 108.800 0.020 0.000 2.295 261 G HA2 -0.212 3.737 3.960 -0.018 0.000 0.287 261 G HA3 -0.212 3.737 3.960 -0.018 0.000 0.287 261 G C -0.209 174.685 174.900 -0.010 0.000 1.055 261 G CA 0.241 45.331 45.100 -0.017 0.000 0.922 261 G HN 0.798 nan 8.290 nan 0.000 0.503 262 L N 0.257 121.481 121.223 0.001 0.000 2.410 262 L HA 0.464 4.793 4.340 -0.018 0.000 0.273 262 L C 1.694 178.547 176.870 -0.029 0.000 1.144 262 L CA 0.656 55.507 54.840 0.017 0.000 0.863 262 L CB 1.054 43.158 42.059 0.075 0.000 1.140 262 L HN 0.459 nan 8.230 nan 0.000 0.463 263 T N -0.703 113.838 114.554 -0.022 0.000 3.058 263 T HA 0.302 4.642 4.350 -0.018 0.000 0.278 263 T C 0.453 175.137 174.700 -0.027 0.000 0.974 263 T CA -0.515 61.561 62.100 -0.040 0.000 0.893 263 T CB 0.307 69.152 68.868 -0.039 0.000 1.138 263 T HN 0.543 nan 8.240 nan 0.000 0.529 264 R N -0.339 120.155 120.500 -0.011 0.000 2.673 264 R HA 0.687 5.016 4.340 -0.018 0.000 0.281 264 R C 1.348 177.648 176.300 0.001 0.000 0.991 264 R CA -0.693 55.402 56.100 -0.008 0.000 0.896 264 R CB 1.146 31.444 30.300 -0.004 0.000 1.201 264 R HN 0.014 nan 8.270 nan 0.000 0.457 265 G N 1.093 109.889 108.800 -0.006 0.000 2.432 265 G HA2 -0.325 3.624 3.960 -0.018 0.000 0.219 265 G HA3 -0.325 3.624 3.960 -0.018 0.000 0.219 265 G C 1.140 176.047 174.900 0.011 0.000 1.135 265 G CA 0.902 46.002 45.100 -0.000 0.000 0.767 265 G HN 0.771 nan 8.290 nan 0.000 0.550 266 Q N 0.167 119.969 119.800 0.004 0.000 2.124 266 Q HA -0.120 4.209 4.340 -0.018 0.000 0.202 266 Q C 1.595 177.603 176.000 0.012 0.000 0.977 266 Q CA 1.699 57.505 55.803 0.004 0.000 0.850 266 Q CB -0.300 28.437 28.738 -0.001 0.000 0.901 266 Q HN 0.260 nan 8.270 nan 0.000 0.429 267 D N 1.305 121.716 120.400 0.018 0.000 2.117 267 D HA -0.045 4.584 4.640 -0.018 0.000 0.198 267 D C 2.003 178.327 176.300 0.041 0.000 0.982 267 D CA 1.526 55.541 54.000 0.025 0.000 0.828 267 D CB -0.299 40.517 40.800 0.027 0.000 0.967 267 D HN 0.447 nan 8.370 nan 0.000 0.464 268 A N 0.835 123.693 122.820 0.062 0.000 1.933 268 A HA -0.213 4.096 4.320 -0.018 0.000 0.218 268 A C 2.088 179.718 177.584 0.077 0.000 1.175 268 A CA 1.931 54.029 52.037 0.101 0.000 0.628 268 A CB -0.377 18.729 19.000 0.178 0.000 0.814 268 A HN 0.103 nan 8.150 nan 0.000 0.444 269 K N 0.234 120.665 120.400 0.051 0.000 2.026 269 K HA 0.022 4.331 4.320 -0.018 0.000 0.208 269 K C 2.035 178.660 176.600 0.042 0.000 1.048 269 K CA 1.666 57.982 56.287 0.049 0.000 0.929 269 K CB -0.658 31.852 32.500 0.016 0.000 0.713 269 K HN 0.303 nan 8.250 nan 0.000 0.439 270 A N 0.753 123.578 122.820 0.008 0.000 1.892 270 A HA -0.173 4.136 4.320 -0.018 0.000 0.218 270 A C 2.422 179.961 177.584 -0.077 0.000 1.188 270 A CA 2.520 54.541 52.037 -0.027 0.000 0.631 270 A CB -1.335 17.655 19.000 -0.017 0.000 0.822 270 A HN 0.467 nan 8.150 nan 0.000 0.447 271 A N -1.658 121.127 122.820 -0.058 0.000 1.883 271 A HA -0.146 4.163 4.320 -0.018 0.000 0.217 271 A C 2.185 179.621 177.584 -0.246 0.000 1.186 271 A CA 1.825 53.780 52.037 -0.136 0.000 0.624 271 A CB -0.919 18.067 19.000 -0.023 0.000 0.822 271 A HN 0.772 nan 8.150 nan 0.000 0.444 272 Y N 1.160 121.327 120.300 -0.222 0.000 2.128 272 Y HA -0.226 4.314 4.550 -0.017 0.000 0.284 272 Y C 1.880 177.621 175.900 -0.264 0.000 1.154 272 Y CA 2.101 60.059 58.100 -0.237 0.000 1.149 272 Y CB -0.226 38.133 38.460 -0.168 0.000 0.976 272 Y HN 0.359 nan 8.280 nan 0.000 0.505 273 D N -0.120 120.139 120.400 -0.235 0.000 2.178 273 D HA -0.129 4.501 4.640 -0.018 0.000 0.201 273 D C 2.156 178.251 176.300 -0.343 0.000 0.980 273 D CA 1.357 55.190 54.000 -0.279 0.000 0.842 273 D CB -0.452 40.272 40.800 -0.126 0.000 0.948 273 D HN 0.475 nan 8.370 nan 0.000 0.472 274 A N -0.409 122.169 122.820 -0.404 0.000 2.119 274 A HA 0.305 4.614 4.320 -0.018 0.000 0.217 274 A C 1.833 179.001 177.584 -0.694 0.000 1.153 274 A CA 1.619 53.371 52.037 -0.474 0.000 0.692 274 A CB 0.005 18.728 19.000 -0.461 0.000 0.799 274 A HN 0.310 nan 8.150 nan 0.000 0.458 275 G N -2.733 105.591 108.800 -0.793 0.000 2.205 275 G HA2 0.225 4.175 3.960 -0.018 0.000 0.180 275 G HA3 0.225 4.175 3.960 -0.018 0.000 0.180 275 G C 0.378 174.914 174.900 -0.606 0.000 1.004 275 G CA 0.057 44.794 45.100 -0.606 0.000 0.670 275 G HN 1.414 nan 8.290 nan 0.000 0.496 276 A N 0.588 122.886 122.820 -0.870 0.000 2.483 276 A HA 0.624 4.934 4.320 -0.018 0.000 0.238 276 A C 1.486 178.978 177.584 -0.153 0.000 1.070 276 A CA 0.535 52.429 52.037 -0.239 0.000 0.770 276 A CB 0.213 19.164 19.000 -0.081 0.000 1.008 276 A HN 0.378 nan 8.150 nan 0.000 0.497 277 I N 0.179 120.697 120.570 -0.086 0.000 2.556 277 I HA 0.058 4.217 4.170 -0.018 0.000 0.251 277 I C 0.268 176.137 176.117 -0.414 0.000 1.105 277 I CA 1.013 62.126 61.300 -0.312 0.000 1.436 277 I CB -1.283 36.418 38.000 -0.499 0.000 1.139 277 I HN 0.592 nan 8.210 nan 0.000 0.438 278 Y N 0.193 120.519 120.300 0.044 0.000 2.487 278 Y HA 0.661 5.201 4.550 -0.018 0.000 0.337 278 Y C 0.757 176.619 175.900 -0.063 0.000 1.076 278 Y CA -1.100 56.993 58.100 -0.012 0.000 1.115 278 Y CB 1.476 40.011 38.460 0.126 0.000 1.235 278 Y HN -0.037 nan 8.280 nan 0.000 0.468 279 G N 0.060 108.838 108.800 -0.037 0.000 2.544 279 G HA2 0.521 4.470 3.960 -0.018 0.000 0.313 279 G HA3 0.521 4.470 3.960 -0.018 0.000 0.313 279 G C -0.698 174.255 174.900 0.088 0.000 1.316 279 G CA -0.874 44.200 45.100 -0.044 0.000 0.944 279 G HN 0.880 nan 8.290 nan 0.000 0.489 280 G N 0.743 109.604 108.800 0.102 0.000 2.332 280 G HA2 0.551 4.500 3.960 -0.018 0.000 0.310 280 G HA3 0.551 4.500 3.960 -0.018 0.000 0.310 280 G C -0.463 174.430 174.900 -0.013 0.000 1.123 280 G CA -0.522 44.604 45.100 0.043 0.000 0.873 280 G HN 0.601 nan 8.290 nan 0.000 0.460 281 L N 2.894 124.041 121.223 -0.126 0.000 2.325 281 L HA 0.439 4.768 4.340 -0.018 0.000 0.281 281 L C -0.160 176.326 176.870 -0.639 0.000 1.004 281 L CA -0.632 53.992 54.840 -0.361 0.000 0.823 281 L CB 2.056 43.883 42.059 -0.385 0.000 1.236 281 L HN 0.340 nan 8.230 nan 0.000 0.415 282 I N 3.458 123.672 120.570 -0.593 0.000 2.297 282 I HA 0.128 4.287 4.170 -0.018 0.000 0.291 282 I C -0.110 175.600 176.117 -0.679 0.000 1.033 282 I CA -0.118 60.867 61.300 -0.526 0.000 1.253 282 I CB 0.980 38.820 38.000 -0.267 0.000 1.396 282 I HN 0.566 nan 8.210 nan 0.000 0.476 283 F N 5.466 125.187 119.950 -0.382 0.000 2.645 283 F HA 0.162 4.678 4.527 -0.017 0.000 0.300 283 F C 0.658 176.353 175.800 -0.175 0.000 1.115 283 F CA -0.120 57.671 58.000 -0.348 0.000 1.355 283 F CB -0.001 38.618 39.000 -0.636 0.000 1.026 283 F HN 0.098 nan 8.300 nan 0.000 0.536 284 V N 1.135 121.033 119.914 -0.028 0.000 2.368 284 V HA 0.298 4.407 4.120 -0.018 0.000 0.266 284 V C 1.345 177.471 176.094 0.054 0.000 1.045 284 V CA -0.201 62.132 62.300 0.056 0.000 0.899 284 V CB 0.576 32.402 31.823 0.005 0.000 1.006 284 V HN 0.406 nan 8.190 nan 0.000 0.470 285 A N 4.567 127.451 122.820 0.107 0.000 1.985 285 A HA -0.235 4.074 4.320 -0.018 0.000 0.223 285 A C 2.209 179.818 177.584 0.042 0.000 1.189 285 A CA 2.883 54.969 52.037 0.082 0.000 0.658 285 A CB -0.724 18.335 19.000 0.099 0.000 0.820 285 A HN 0.770 nan 8.150 nan 0.000 0.464 286 T N -0.292 114.282 114.554 0.033 0.000 2.833 286 T HA -0.018 4.321 4.350 -0.018 0.000 0.269 286 T C 1.232 175.931 174.700 -0.003 0.000 1.054 286 T CA 1.020 63.129 62.100 0.014 0.000 1.135 286 T CB -0.314 68.559 68.868 0.008 0.000 0.869 286 T HN 0.464 nan 8.240 nan 0.000 0.466 287 S N 1.675 117.366 115.700 -0.015 0.000 2.549 287 S HA 0.086 4.545 4.470 -0.018 0.000 0.286 287 S C -1.404 173.180 174.600 -0.026 0.000 1.314 287 S CA -1.460 56.722 58.200 -0.031 0.000 1.062 287 S CB 0.860 64.026 63.200 -0.056 0.000 0.865 287 S HN 0.101 nan 8.310 nan 0.000 0.498 288 P HA 0.065 nan 4.420 nan 0.000 0.229 288 P C 0.552 177.835 177.300 -0.027 0.000 1.160 288 P CA 0.707 63.796 63.100 -0.018 0.000 0.777 288 P CB 0.109 31.802 31.700 -0.012 0.000 0.814 289 R N -1.456 119.019 120.500 -0.041 0.000 2.359 289 R HA 0.140 4.469 4.340 -0.018 0.000 0.231 289 R C 0.546 176.789 176.300 -0.096 0.000 0.913 289 R CA -0.315 55.750 56.100 -0.057 0.000 1.075 289 R CB -0.549 29.720 30.300 -0.051 0.000 1.087 289 R HN 0.156 nan 8.270 nan 0.000 0.515 290 C N 1.408 120.658 119.300 -0.084 0.000 2.676 290 C HA 0.307 4.756 4.460 -0.018 0.000 0.416 290 C C 0.729 175.648 174.990 -0.119 0.000 1.299 290 C CA -0.602 58.349 59.018 -0.112 0.000 2.048 290 C CB -0.082 27.631 27.740 -0.044 0.000 2.713 290 C HN 0.271 nan 8.230 nan 0.000 0.624 291 V N 4.367 124.167 119.914 -0.191 0.000 3.074 291 V HA 0.763 4.872 4.120 -0.018 0.000 0.314 291 V C -0.548 175.565 176.094 0.031 0.000 1.117 291 V CA -0.770 61.452 62.300 -0.131 0.000 1.014 291 V CB 1.999 33.684 31.823 -0.229 0.000 1.057 291 V HN 1.009 nan 8.190 nan 0.000 0.438 292 N N 0.168 118.923 118.700 0.093 0.000 2.592 292 N HA 0.573 5.303 4.740 -0.018 0.000 0.292 292 N C 0.498 176.137 175.510 0.215 0.000 1.260 292 N CA -0.479 52.682 53.050 0.185 0.000 0.910 292 N CB 1.270 39.820 38.487 0.105 0.000 1.257 292 N HN 0.292 nan 8.380 nan 0.000 0.569 293 V N -0.182 119.833 119.914 0.168 0.000 2.343 293 V HA -0.187 3.923 4.120 -0.018 0.000 0.247 293 V C 2.205 178.340 176.094 0.068 0.000 1.051 293 V CA 1.742 64.115 62.300 0.122 0.000 1.036 293 V CB -0.811 31.037 31.823 0.042 0.000 0.654 293 V HN 0.669 nan 8.190 nan 0.000 0.451 294 E N -0.105 120.120 120.200 0.043 0.000 2.047 294 E HA -0.299 4.040 4.350 -0.018 0.000 0.191 294 E C 2.298 178.900 176.600 0.003 0.000 0.987 294 E CA 1.692 58.101 56.400 0.015 0.000 0.799 294 E CB -0.081 29.626 29.700 0.012 0.000 0.752 294 E HN 0.719 nan 8.360 nan 0.000 0.449 295 Q N 0.899 120.704 119.800 0.009 0.000 2.135 295 Q HA -0.162 4.168 4.340 -0.018 0.000 0.204 295 Q C 1.843 177.822 176.000 -0.034 0.000 0.981 295 Q CA 2.055 57.851 55.803 -0.012 0.000 0.856 295 Q CB -0.265 28.467 28.738 -0.010 0.000 0.902 295 Q HN 0.192 nan 8.270 nan 0.000 0.425 296 A N 0.224 123.037 122.820 -0.013 0.000 1.898 296 A HA -0.230 4.079 4.320 -0.018 0.000 0.216 296 A C 2.092 179.617 177.584 -0.098 0.000 1.181 296 A CA 1.536 53.543 52.037 -0.049 0.000 0.620 296 A CB -0.738 18.305 19.000 0.071 0.000 0.819 296 A HN 0.582 nan 8.150 nan 0.000 0.442 297 Q N -0.820 118.948 119.800 -0.054 0.000 2.181 297 Q HA -0.210 4.119 4.340 -0.018 0.000 0.205 297 Q C 2.103 178.047 176.000 -0.095 0.000 0.980 297 Q CA 1.731 57.488 55.803 -0.076 0.000 0.862 297 Q CB -0.071 28.640 28.738 -0.044 0.000 0.905 297 Q HN 0.802 nan 8.270 nan 0.000 0.429 298 E N -0.738 119.417 120.200 -0.075 0.000 2.072 298 E HA -0.137 4.203 4.350 -0.018 0.000 0.190 298 E C 1.843 178.393 176.600 -0.084 0.000 0.982 298 E CA 1.056 57.417 56.400 -0.066 0.000 0.803 298 E CB 0.218 29.892 29.700 -0.044 0.000 0.755 298 E HN 0.217 nan 8.360 nan 0.000 0.453 299 V N 1.225 121.075 119.914 -0.107 0.000 2.358 299 V HA -0.246 3.863 4.120 -0.018 0.000 0.246 299 V C 2.512 178.505 176.094 -0.169 0.000 1.047 299 V CA 1.604 63.843 62.300 -0.102 0.000 1.035 299 V CB -0.389 31.368 31.823 -0.109 0.000 0.658 299 V HN 0.332 nan 8.190 nan 0.000 0.452 300 M N -0.297 119.096 119.600 -0.346 0.000 2.279 300 M HA -0.110 4.360 4.480 -0.018 0.000 0.264 300 M C 2.121 178.285 176.300 -0.226 0.000 1.062 300 M CA 1.797 56.740 55.300 -0.594 0.000 1.099 300 M CB -0.391 31.787 32.600 -0.703 0.000 1.394 300 M HN 0.393 nan 8.290 nan 0.000 0.426 301 A N -0.197 122.539 122.820 -0.140 0.000 2.167 301 A HA 0.199 4.508 4.320 -0.018 0.000 0.214 301 A C 2.195 179.745 177.584 -0.057 0.000 1.151 301 A CA 1.195 53.183 52.037 -0.081 0.000 0.735 301 A CB -0.546 18.413 19.000 -0.068 0.000 0.802 301 A HN 0.466 nan 8.150 nan 0.000 0.467 302 A N -1.011 121.782 122.820 -0.043 0.000 2.066 302 A HA 0.542 4.852 4.320 -0.018 0.000 0.218 302 A C 1.062 178.614 177.584 -0.054 0.000 1.157 302 A CA 1.286 53.303 52.037 -0.034 0.000 0.670 302 A CB -0.344 18.648 19.000 -0.014 0.000 0.804 302 A HN 1.424 nan 8.150 nan 0.000 0.453 303 A N -1.053 121.744 122.820 -0.038 0.000 2.589 303 A HA 0.609 4.918 4.320 -0.018 0.000 0.296 303 A C -3.027 174.435 177.584 -0.204 0.000 1.062 303 A CA -1.155 50.757 52.037 -0.208 0.000 0.686 303 A CB 0.721 19.597 19.000 -0.208 0.000 1.282 303 A HN -0.038 nan 8.150 nan 0.000 0.404 304 P HA 0.280 nan 4.420 nan 0.000 0.237 304 P C -0.244 176.895 177.300 -0.269 0.000 1.723 304 P CA 0.127 63.031 63.100 -0.328 0.000 0.882 304 P CB -0.489 30.986 31.700 -0.375 0.000 1.810 305 L N -0.277 120.783 121.223 -0.272 0.000 2.482 305 L HA 0.206 4.536 4.340 -0.018 0.000 0.242 305 L C 1.172 177.811 176.870 -0.384 0.000 1.210 305 L CA -0.544 54.069 54.840 -0.377 0.000 0.819 305 L CB 0.188 41.812 42.059 -0.724 0.000 1.203 305 L HN -0.022 nan 8.230 nan 0.000 0.495 306 Q N 0.186 119.795 119.800 -0.318 0.000 2.368 306 Q HA 0.303 4.632 4.340 -0.018 0.000 0.256 306 Q C -1.622 174.334 176.000 -0.074 0.000 0.980 306 Q CA -0.326 55.422 55.803 -0.091 0.000 0.887 306 Q CB 1.050 29.789 28.738 0.001 0.000 1.221 306 Q HN 0.305 nan 8.270 nan 0.000 0.458 307 Y N 0.900 121.249 120.300 0.080 0.000 2.299 307 Y HA 0.287 4.827 4.550 -0.017 0.000 0.326 307 Y C 0.244 176.133 175.900 -0.018 0.000 1.164 307 Y CA -0.595 57.534 58.100 0.047 0.000 1.234 307 Y CB 1.035 39.513 38.460 0.030 0.000 1.219 307 Y HN 0.262 nan 8.280 nan 0.000 0.497 308 V N 2.812 122.763 119.914 0.063 0.000 2.448 308 V HA 0.572 4.682 4.120 -0.018 0.000 0.295 308 V C 0.293 176.352 176.094 -0.059 0.000 1.025 308 V CA -0.912 61.295 62.300 -0.154 0.000 0.859 308 V CB 1.527 33.079 31.823 -0.453 0.000 0.988 308 V HN 0.947 nan 8.190 nan 0.000 0.431 309 G N 3.521 112.328 108.800 0.011 0.000 2.338 309 G HA2 0.555 4.504 3.960 -0.018 0.000 0.298 309 G HA3 0.555 4.504 3.960 -0.018 0.000 0.298 309 G C -0.793 174.027 174.900 -0.134 0.000 1.140 309 G CA -0.331 44.795 45.100 0.044 0.000 0.860 309 G HN 0.555 nan 8.290 nan 0.000 0.470 310 V N 2.534 122.237 119.914 -0.353 0.000 2.370 310 V HA 0.572 4.681 4.120 -0.018 0.000 0.283 310 V C -0.680 175.171 176.094 -0.405 0.000 1.023 310 V CA -0.475 61.699 62.300 -0.210 0.000 0.857 310 V CB 0.442 32.215 31.823 -0.083 0.000 0.985 310 V HN 0.560 nan 8.190 nan 0.000 0.443 311 F N 2.988 122.987 119.950 0.082 0.000 2.593 311 F HA 0.717 5.233 4.527 -0.018 0.000 0.320 311 F C 0.215 176.072 175.800 0.096 0.000 1.060 311 F CA -0.957 57.073 58.000 0.049 0.000 0.940 311 F CB 2.101 41.083 39.000 -0.030 0.000 1.268 311 F HN 0.272 nan 8.300 nan 0.000 0.475 312 R N 1.863 122.558 120.500 0.325 0.000 2.467 312 R HA 0.312 4.642 4.340 -0.018 0.000 0.299 312 R C -0.732 175.688 176.300 0.199 0.000 1.120 312 R CA -0.398 55.827 56.100 0.209 0.000 0.940 312 R CB 0.201 30.585 30.300 0.140 0.000 1.161 312 R HN 0.778 nan 8.270 nan 0.000 0.506 313 N N 2.399 121.154 118.700 0.091 0.000 2.714 313 N HA -0.261 4.468 4.740 -0.018 0.000 0.252 313 N C -0.952 174.663 175.510 0.175 0.000 1.014 313 N CA 1.087 54.158 53.050 0.035 0.000 0.735 313 N CB -1.278 37.228 38.487 0.031 0.000 0.924 313 N HN 0.673 nan 8.380 nan 0.000 0.540 314 H N 0.555 119.716 119.070 0.151 0.000 2.505 314 H HA 0.206 4.752 4.556 -0.018 0.000 0.351 314 H C 0.152 175.559 175.328 0.132 0.000 1.151 314 H CA -0.279 55.863 56.048 0.157 0.000 1.339 314 H CB 0.803 30.681 29.762 0.194 0.000 1.483 314 H HN 0.071 nan 8.280 nan 0.000 0.558 315 D N 3.445 123.707 120.400 -0.231 0.000 2.487 315 D HA -0.099 4.531 4.640 -0.018 0.000 0.243 315 D C 1.449 177.716 176.300 -0.055 0.000 1.154 315 D CA 0.349 54.281 54.000 -0.113 0.000 0.876 315 D CB 0.625 41.315 40.800 -0.184 0.000 1.161 315 D HN 0.575 nan 8.370 nan 0.000 0.478 316 I N 3.716 124.212 120.570 -0.123 0.000 2.118 316 I HA -0.374 3.785 4.170 -0.018 0.000 0.241 316 I C 2.505 178.524 176.117 -0.164 0.000 1.070 316 I CA 1.498 62.671 61.300 -0.212 0.000 1.327 316 I CB -0.373 37.419 38.000 -0.347 0.000 1.034 316 I HN 0.511 nan 8.210 nan 0.000 0.405 317 A N 0.509 123.253 122.820 -0.128 0.000 1.884 317 A HA -0.363 3.946 4.320 -0.018 0.000 0.219 317 A C 2.008 179.536 177.584 -0.092 0.000 1.197 317 A CA 2.665 54.640 52.037 -0.104 0.000 0.637 317 A CB -0.937 18.015 19.000 -0.081 0.000 0.827 317 A HN 0.489 nan 8.150 nan 0.000 0.450 318 D N -0.925 119.438 120.400 -0.062 0.000 2.117 318 D HA -0.105 4.524 4.640 -0.018 0.000 0.197 318 D C 1.831 178.080 176.300 -0.085 0.000 0.987 318 D CA 1.378 55.372 54.000 -0.011 0.000 0.829 318 D CB -0.126 40.729 40.800 0.092 0.000 0.961 318 D HN 0.137 nan 8.370 nan 0.000 0.460 319 V N -0.247 119.551 119.914 -0.192 0.000 2.287 319 V HA -0.225 3.884 4.120 -0.018 0.000 0.248 319 V C 2.570 178.449 176.094 -0.359 0.000 1.053 319 V CA 1.343 63.264 62.300 -0.632 0.000 1.027 319 V CB -0.373 31.034 31.823 -0.694 0.000 0.646 319 V HN 0.152 nan 8.190 nan 0.000 0.447 320 V N 0.228 120.004 119.914 -0.230 0.000 2.358 320 V HA -0.280 3.829 4.120 -0.018 0.000 0.246 320 V C 2.291 178.311 176.094 -0.124 0.000 1.047 320 V CA 2.348 64.547 62.300 -0.168 0.000 1.035 320 V CB -0.698 31.041 31.823 -0.140 0.000 0.658 320 V HN 0.637 nan 8.190 nan 0.000 0.452 321 D N 0.196 120.530 120.400 -0.110 0.000 2.092 321 D HA -0.211 4.418 4.640 -0.018 0.000 0.193 321 D C 2.224 178.476 176.300 -0.079 0.000 0.994 321 D CA 1.604 55.557 54.000 -0.079 0.000 0.828 321 D CB -0.113 40.648 40.800 -0.064 0.000 0.963 321 D HN 0.343 nan 8.370 nan 0.000 0.450 322 K N -0.223 120.109 120.400 -0.113 0.000 2.097 322 K HA -0.068 4.241 4.320 -0.018 0.000 0.206 322 K C 2.153 178.719 176.600 -0.057 0.000 1.049 322 K CA 1.029 57.235 56.287 -0.135 0.000 0.933 322 K CB -0.157 32.176 32.500 -0.278 0.000 0.717 322 K HN 0.150 nan 8.250 nan 0.000 0.442 323 A N 1.825 124.614 122.820 -0.052 0.000 1.877 323 A HA -0.218 4.091 4.320 -0.018 0.000 0.216 323 A C 1.932 179.515 177.584 -0.002 0.000 1.186 323 A CA 1.580 53.605 52.037 -0.020 0.000 0.620 323 A CB -0.297 18.660 19.000 -0.071 0.000 0.822 323 A HN 0.167 nan 8.150 nan 0.000 0.443 324 K N -0.578 119.812 120.400 -0.017 0.000 2.001 324 K HA -0.066 4.244 4.320 -0.018 0.000 0.208 324 K C 1.988 178.600 176.600 0.019 0.000 1.048 324 K CA 1.474 57.769 56.287 0.014 0.000 0.932 324 K CB -0.425 32.074 32.500 -0.001 0.000 0.715 324 K HN 0.305 nan 8.250 nan 0.000 0.437 325 V N 1.914 121.826 119.914 -0.004 0.000 2.295 325 V HA -0.221 3.888 4.120 -0.018 0.000 0.246 325 V C 2.155 178.253 176.094 0.005 0.000 1.049 325 V CA 1.611 63.909 62.300 -0.004 0.000 1.024 325 V CB -0.348 31.463 31.823 -0.019 0.000 0.648 325 V HN 0.293 nan 8.190 nan 0.000 0.447 326 L N -0.514 120.716 121.223 0.011 0.000 2.492 326 L HA 0.110 4.440 4.340 -0.018 0.000 0.223 326 L C 1.405 178.298 176.870 0.039 0.000 1.132 326 L CA 0.553 55.405 54.840 0.021 0.000 0.850 326 L CB -0.158 41.932 42.059 0.053 0.000 0.966 326 L HN 0.459 nan 8.230 nan 0.000 0.454 327 S N 0.562 116.301 115.700 0.064 0.000 3.749 327 S HA -0.136 4.323 4.470 -0.018 0.000 0.348 327 S C 0.414 175.095 174.600 0.135 0.000 1.045 327 S CA -0.081 58.185 58.200 0.110 0.000 1.051 327 S CB -1.356 61.896 63.200 0.085 0.000 0.898 327 S HN 0.263 nan 8.310 nan 0.000 0.472 328 L N 0.420 121.713 121.223 0.118 0.000 2.483 328 L HA 0.203 4.532 4.340 -0.018 0.000 0.276 328 L C 1.566 178.500 176.870 0.108 0.000 1.213 328 L CA 0.505 55.418 54.840 0.123 0.000 0.843 328 L CB 0.279 42.398 42.059 0.101 0.000 1.107 328 L HN 0.419 nan 8.230 nan 0.000 0.487 329 A N 2.616 125.498 122.820 0.104 0.000 2.021 329 A HA 0.493 4.802 4.320 -0.018 0.000 0.216 329 A C 0.814 178.383 177.584 -0.024 0.000 1.163 329 A CA 1.093 53.189 52.037 0.098 0.000 0.676 329 A CB 0.008 19.091 19.000 0.139 0.000 0.818 329 A HN 0.794 nan 8.150 nan 0.000 0.453 330 A N -1.304 121.421 122.820 -0.158 0.000 2.610 330 A HA 0.584 4.894 4.320 -0.018 0.000 0.291 330 A C -0.899 176.514 177.584 -0.285 0.000 1.086 330 A CA 0.124 51.948 52.037 -0.356 0.000 0.677 330 A CB 0.776 19.224 19.000 -0.920 0.000 1.278 330 A HN 1.338 nan 8.150 nan 0.000 0.414 331 V N -1.001 118.773 119.914 -0.233 0.000 2.540 331 V HA 0.799 4.908 4.120 -0.018 0.000 0.302 331 V C -0.555 175.512 176.094 -0.046 0.000 1.035 331 V CA -0.464 61.830 62.300 -0.010 0.000 0.873 331 V CB 1.358 33.243 31.823 0.104 0.000 0.992 331 V HN 1.058 nan 8.190 nan 0.000 0.428 332 Q N 3.978 123.809 119.800 0.051 0.000 2.348 332 Q HA 0.525 4.854 4.340 -0.018 0.000 0.265 332 Q C -1.717 174.368 176.000 0.142 0.000 0.998 332 Q CA -0.920 54.926 55.803 0.072 0.000 0.831 332 Q CB 1.773 30.537 28.738 0.043 0.000 1.251 332 Q HN 0.811 nan 8.270 nan 0.000 0.456 333 L N 4.483 125.751 121.223 0.075 0.000 2.295 333 L HA 0.194 4.523 4.340 -0.018 0.000 0.288 333 L C 0.222 177.097 176.870 0.007 0.000 1.079 333 L CA 0.558 55.428 54.840 0.049 0.000 0.830 333 L CB 0.405 42.430 42.059 -0.057 0.000 1.200 333 L HN 0.770 nan 8.230 nan 0.000 0.438 334 H N 1.260 120.351 119.070 0.034 0.000 2.505 334 H HA 0.362 4.908 4.556 -0.018 0.000 0.286 334 H C 1.022 176.352 175.328 0.003 0.000 1.072 334 H CA 0.148 56.209 56.048 0.020 0.000 1.141 334 H CB 0.733 30.516 29.762 0.035 0.000 1.550 334 H HN 0.784 nan 8.280 nan 0.000 0.547 335 G N -0.263 108.605 108.800 0.113 0.000 3.410 335 G HA2 -0.044 3.905 3.960 -0.018 0.000 0.189 335 G HA3 -0.044 3.905 3.960 -0.018 0.000 0.189 335 G C 0.196 175.098 174.900 0.003 0.000 1.404 335 G CA -0.457 44.677 45.100 0.057 0.000 0.898 335 G HN 0.469 nan 8.290 nan 0.000 0.650 336 N N 0.848 119.522 118.700 -0.045 0.000 2.401 336 N HA 0.128 4.858 4.740 -0.018 0.000 0.264 336 N C -0.920 174.535 175.510 -0.092 0.000 1.238 336 N CA -0.195 52.832 53.050 -0.039 0.000 0.889 336 N CB 1.052 39.542 38.487 0.004 0.000 1.196 336 N HN 0.281 nan 8.380 nan 0.000 0.511 337 E N 1.923 121.984 120.200 -0.232 0.000 2.694 337 E HA -0.044 4.296 4.350 -0.018 0.000 0.250 337 E C -0.182 176.358 176.600 -0.100 0.000 0.963 337 E CA 0.757 56.931 56.400 -0.377 0.000 0.949 337 E CB 0.485 29.762 29.700 -0.704 0.000 0.911 337 E HN 0.394 nan 8.360 nan 0.000 0.500 338 E N 2.227 122.451 120.200 0.041 0.000 2.284 338 E HA 0.063 4.403 4.350 -0.018 0.000 0.255 338 E C 0.650 177.395 176.600 0.242 0.000 1.052 338 E CA -0.795 55.713 56.400 0.181 0.000 0.904 338 E CB 0.539 30.329 29.700 0.150 0.000 1.217 338 E HN 0.352 nan 8.360 nan 0.000 0.438 339 Q N 0.617 120.586 119.800 0.283 0.000 2.112 339 Q HA -0.171 4.158 4.340 -0.018 0.000 0.206 339 Q C 1.747 177.880 176.000 0.222 0.000 0.987 339 Q CA 1.541 57.510 55.803 0.276 0.000 0.858 339 Q CB -0.241 28.625 28.738 0.215 0.000 0.905 339 Q HN 0.656 nan 8.270 nan 0.000 0.420 340 L N -0.688 120.643 121.223 0.179 0.000 2.042 340 L HA -0.228 4.101 4.340 -0.018 0.000 0.210 340 L C 2.141 179.102 176.870 0.151 0.000 1.076 340 L CA 1.859 56.783 54.840 0.139 0.000 0.749 340 L CB -0.439 41.686 42.059 0.110 0.000 0.893 340 L HN 0.436 nan 8.230 nan 0.000 0.432 341 Y N 0.527 120.856 120.300 0.048 0.000 2.145 341 Y HA -0.268 4.272 4.550 -0.018 0.000 0.286 341 Y C 2.337 178.245 175.900 0.014 0.000 1.145 341 Y CA 1.750 59.863 58.100 0.022 0.000 1.148 341 Y CB -0.266 38.209 38.460 0.024 0.000 0.981 341 Y HN 0.088 nan 8.280 nan 0.000 0.507 342 I N 0.147 120.939 120.570 0.370 0.000 2.208 342 I HA -0.336 3.823 4.170 -0.018 0.000 0.245 342 I C 1.996 178.178 176.117 0.109 0.000 1.097 342 I CA 1.711 63.164 61.300 0.255 0.000 1.363 342 I CB -0.441 37.699 38.000 0.234 0.000 1.051 342 I HN 0.202 nan 8.210 nan 0.000 0.413 343 D N 0.254 120.727 120.400 0.121 0.000 2.117 343 D HA -0.139 4.490 4.640 -0.018 0.000 0.197 343 D C 2.257 178.502 176.300 -0.091 0.000 0.987 343 D CA 1.626 55.644 54.000 0.030 0.000 0.829 343 D CB -0.285 40.571 40.800 0.092 0.000 0.961 343 D HN 0.288 nan 8.370 nan 0.000 0.460 344 T N 1.001 115.499 114.554 -0.093 0.000 2.857 344 T HA -0.091 4.249 4.350 -0.018 0.000 0.266 344 T C 1.964 176.544 174.700 -0.201 0.000 1.048 344 T CA 0.407 62.417 62.100 -0.150 0.000 1.139 344 T CB -0.241 68.517 68.868 -0.184 0.000 0.874 344 T HN 0.054 nan 8.240 nan 0.000 0.455 345 L N 1.580 122.653 121.223 -0.250 0.000 2.017 345 L HA -0.000 4.329 4.340 -0.018 0.000 0.208 345 L C 2.484 179.251 176.870 -0.173 0.000 1.073 345 L CA 1.802 56.493 54.840 -0.249 0.000 0.745 345 L CB -0.469 41.436 42.059 -0.257 0.000 0.894 345 L HN -0.007 nan 8.230 nan 0.000 0.432 346 R N 0.212 120.616 120.500 -0.160 0.000 2.083 346 R HA -0.193 4.136 4.340 -0.018 0.000 0.237 346 R C 2.141 178.327 176.300 -0.190 0.000 1.137 346 R CA 2.114 58.099 56.100 -0.192 0.000 0.951 346 R CB -0.554 29.544 30.300 -0.336 0.000 0.851 346 R HN 0.578 nan 8.270 nan 0.000 0.434 347 E N -0.620 119.466 120.200 -0.190 0.000 2.097 347 E HA -0.199 4.140 4.350 -0.018 0.000 0.196 347 E C 1.789 178.318 176.600 -0.119 0.000 1.000 347 E CA 1.529 57.843 56.400 -0.143 0.000 0.804 347 E CB -0.176 29.452 29.700 -0.120 0.000 0.740 347 E HN 0.540 nan 8.360 nan 0.000 0.454 348 A N 0.310 123.051 122.820 -0.133 0.000 2.030 348 A HA 0.049 4.358 4.320 -0.018 0.000 0.215 348 A C 0.923 178.438 177.584 -0.116 0.000 1.164 348 A CA -0.000 51.964 52.037 -0.121 0.000 0.697 348 A CB 0.111 19.028 19.000 -0.138 0.000 0.827 348 A HN 0.085 nan 8.150 nan 0.000 0.457 349 L N 0.934 122.080 121.223 -0.129 0.000 2.371 349 L HA 0.396 4.725 4.340 -0.018 0.000 0.272 349 L C -2.330 174.468 176.870 -0.120 0.000 1.124 349 L CA -2.172 52.589 54.840 -0.132 0.000 0.816 349 L CB 0.497 42.470 42.059 -0.143 0.000 1.129 349 L HN -0.014 nan 8.230 nan 0.000 0.448 350 P HA 0.047 nan 4.420 nan 0.000 0.265 350 P C -0.021 177.194 177.300 -0.141 0.000 1.193 350 P CA 0.047 63.086 63.100 -0.102 0.000 0.765 350 P CB 0.539 32.168 31.700 -0.118 0.000 0.823 351 A N 3.652 126.451 122.820 -0.036 0.000 2.032 351 A HA -0.242 4.067 4.320 -0.018 0.000 0.221 351 A C 1.830 179.420 177.584 0.010 0.000 1.165 351 A CA 1.674 53.707 52.037 -0.007 0.000 0.645 351 A CB -1.435 17.586 19.000 0.035 0.000 0.807 351 A HN 0.794 nan 8.150 nan 0.000 0.453 352 H N -1.080 118.004 119.070 0.024 0.000 2.524 352 H HA 0.099 4.645 4.556 -0.018 0.000 0.282 352 H C 0.188 175.542 175.328 0.043 0.000 1.016 352 H CA 0.954 57.025 56.048 0.039 0.000 1.270 352 H CB -1.132 28.652 29.762 0.038 0.000 1.394 352 H HN 0.194 nan 8.280 nan 0.000 0.568 353 V N 2.429 122.098 119.914 -0.408 0.000 2.455 353 V HA 0.381 4.490 4.120 -0.018 0.000 0.273 353 V C 0.977 177.019 176.094 -0.086 0.000 1.045 353 V CA -0.153 61.999 62.300 -0.248 0.000 0.976 353 V CB 0.567 32.203 31.823 -0.311 0.000 0.993 353 V HN 0.610 nan 8.190 nan 0.000 0.475 354 A N 6.288 129.097 122.820 -0.019 0.000 2.313 354 A HA 0.743 5.052 4.320 -0.018 0.000 0.261 354 A C -0.270 177.324 177.584 0.015 0.000 1.090 354 A CA -0.416 51.655 52.037 0.057 0.000 0.807 354 A CB 0.304 19.427 19.000 0.205 0.000 1.055 354 A HN 0.774 nan 8.150 nan 0.000 0.492 355 I N 0.658 121.295 120.570 0.112 0.000 2.389 355 I HA 0.307 4.467 4.170 -0.018 0.000 0.288 355 I C -1.132 175.131 176.117 0.243 0.000 0.999 355 I CA -0.294 61.061 61.300 0.092 0.000 1.129 355 I CB 1.316 39.349 38.000 0.056 0.000 1.288 355 I HN 0.608 nan 8.210 nan 0.000 0.444 356 W N 5.018 126.228 121.300 -0.150 0.000 2.627 356 W HA 0.568 5.218 4.660 -0.018 0.000 0.339 356 W C -0.196 176.161 176.519 -0.270 0.000 1.058 356 W CA -1.310 55.892 57.345 -0.238 0.000 1.223 356 W CB 1.161 30.501 29.460 -0.200 0.000 1.389 356 W HN 0.174 nan 8.180 nan 0.000 0.541 357 K N 1.662 121.954 120.400 -0.180 0.000 2.376 357 K HA 0.751 5.060 4.320 -0.018 0.000 0.257 357 K C -0.733 175.781 176.600 -0.143 0.000 0.939 357 K CA -0.393 55.752 56.287 -0.237 0.000 0.809 357 K CB 1.289 33.511 32.500 -0.463 0.000 1.121 357 K HN 0.438 nan 8.250 nan 0.000 0.425 358 A N 4.835 127.523 122.820 -0.219 0.000 2.310 358 A HA 0.773 5.082 4.320 -0.018 0.000 0.299 358 A C -1.048 176.440 177.584 -0.160 0.000 1.147 358 A CA -0.573 51.276 52.037 -0.314 0.000 0.818 358 A CB 0.217 18.608 19.000 -1.015 0.000 1.096 358 A HN 0.679 nan 8.150 nan 0.000 0.495 359 L N 1.366 122.549 121.223 -0.067 0.000 2.445 359 L HA 0.499 4.829 4.340 -0.018 0.000 0.262 359 L C 0.159 177.015 176.870 -0.023 0.000 0.974 359 L CA -0.640 54.194 54.840 -0.011 0.000 0.822 359 L CB 2.605 44.674 42.059 0.016 0.000 1.339 359 L HN 0.798 nan 8.230 nan 0.000 0.409 360 S N 1.217 116.914 115.700 -0.006 0.000 2.508 360 S HA 0.732 5.191 4.470 -0.018 0.000 0.284 360 S C -0.570 173.966 174.600 -0.106 0.000 1.192 360 S CA -0.683 57.503 58.200 -0.023 0.000 1.070 360 S CB 1.639 64.865 63.200 0.043 0.000 1.004 360 S HN 0.279 nan 8.310 nan 0.000 0.493 361 V N 3.889 123.675 119.914 -0.213 0.000 2.347 361 V HA 0.634 4.743 4.120 -0.018 0.000 0.280 361 V C 1.132 177.143 176.094 -0.139 0.000 1.021 361 V CA -0.147 61.967 62.300 -0.310 0.000 0.847 361 V CB 0.606 31.927 31.823 -0.836 0.000 0.990 361 V HN 1.119 nan 8.190 nan 0.000 0.444 362 G N 2.542 111.296 108.800 -0.077 0.000 3.329 362 G HA2 0.162 4.112 3.960 -0.018 0.000 0.180 362 G HA3 0.162 4.112 3.960 -0.018 0.000 0.180 362 G C 0.650 175.550 174.900 0.000 0.000 1.640 362 G CA 0.044 45.133 45.100 -0.018 0.000 1.018 362 G HN 0.613 nan 8.290 nan 0.000 0.581 363 E N -1.078 119.124 120.200 0.004 0.000 2.371 363 E HA 0.090 4.430 4.350 -0.018 0.000 0.194 363 E C 0.300 176.905 176.600 0.008 0.000 1.012 363 E CA 0.237 56.646 56.400 0.014 0.000 0.860 363 E CB 0.279 29.988 29.700 0.014 0.000 0.811 363 E HN 0.241 nan 8.360 nan 0.000 0.502 364 T N -0.419 114.128 114.554 -0.012 0.000 2.916 364 T HA 0.444 4.784 4.350 -0.018 0.000 0.292 364 T C -1.068 173.597 174.700 -0.058 0.000 1.055 364 T CA -0.683 61.403 62.100 -0.023 0.000 1.009 364 T CB 1.101 69.956 68.868 -0.022 0.000 1.118 364 T HN -0.028 nan 8.240 nan 0.000 0.497 365 L N 4.988 126.169 121.223 -0.070 0.000 2.292 365 L HA 0.478 4.807 4.340 -0.018 0.000 0.284 365 L C -1.524 175.289 176.870 -0.095 0.000 1.065 365 L CA -1.840 52.931 54.840 -0.116 0.000 0.806 365 L CB 1.638 43.639 42.059 -0.097 0.000 1.175 365 L HN 0.598 nan 8.230 nan 0.000 0.431 366 P HA 0.201 nan 4.420 nan 0.000 0.274 366 P C -0.866 176.379 177.300 -0.091 0.000 1.246 366 P CA -0.525 62.538 63.100 -0.063 0.000 0.795 366 P CB 0.965 32.656 31.700 -0.015 0.000 1.006 367 A N 2.102 124.867 122.820 -0.092 0.000 2.304 367 A HA 0.377 4.686 4.320 -0.018 0.000 0.271 367 A C 0.293 177.773 177.584 -0.174 0.000 1.091 367 A CA -0.593 51.358 52.037 -0.145 0.000 0.812 367 A CB 0.145 19.051 19.000 -0.157 0.000 1.056 367 A HN 0.519 nan 8.150 nan 0.000 0.489 368 R N 1.134 121.474 120.500 -0.265 0.000 2.724 368 R HA 0.234 4.563 4.340 -0.018 0.000 0.284 368 R C -0.510 175.697 176.300 -0.155 0.000 1.481 368 R CA -0.028 55.848 56.100 -0.373 0.000 1.652 368 R CB 0.638 30.346 30.300 -0.987 0.000 1.175 368 R HN 0.853 nan 8.270 nan 0.000 0.613 369 E N 0.607 120.630 120.200 -0.296 0.000 2.452 369 E HA 0.073 4.413 4.350 -0.018 0.000 0.197 369 E C -0.378 176.096 176.600 -0.211 0.000 1.022 369 E CA -0.048 56.188 56.400 -0.273 0.000 0.890 369 E CB 0.262 29.745 29.700 -0.361 0.000 0.918 369 E HN 0.233 nan 8.360 nan 0.000 0.496 370 F N 2.410 122.444 119.950 0.139 0.000 2.629 370 F HA -0.058 4.458 4.527 -0.018 0.000 0.369 370 F C 1.194 177.029 175.800 0.058 0.000 1.125 370 F CA 0.405 58.477 58.000 0.119 0.000 1.330 370 F CB 0.149 39.246 39.000 0.162 0.000 1.071 370 F HN -0.140 nan 8.300 nan 0.000 0.595 371 Q N 1.833 121.729 119.800 0.160 0.000 2.227 371 Q HA 0.174 4.504 4.340 -0.018 0.000 0.245 371 Q C -0.001 175.963 176.000 -0.060 0.000 0.926 371 Q CA -0.587 55.159 55.803 -0.096 0.000 0.895 371 Q CB 0.883 29.445 28.738 -0.293 0.000 1.230 371 Q HN 0.721 nan 8.270 nan 0.000 0.450 372 H N -1.796 117.330 119.070 0.094 0.000 3.211 372 H HA -0.142 4.403 4.556 -0.018 0.000 0.240 372 H C -0.836 174.514 175.328 0.037 0.000 1.148 372 H CA 0.526 56.612 56.048 0.062 0.000 1.160 372 H CB -1.944 27.851 29.762 0.056 0.000 1.232 372 H HN 0.196 nan 8.280 nan 0.000 0.321 373 V N 2.389 122.350 119.914 0.078 0.000 2.350 373 V HA 0.096 4.206 4.120 -0.018 0.000 0.276 373 V C 1.236 177.262 176.094 -0.114 0.000 1.028 373 V CA -0.208 62.043 62.300 -0.081 0.000 0.860 373 V CB 1.900 33.540 31.823 -0.304 0.000 0.990 373 V HN 0.167 nan 8.190 nan 0.000 0.453 374 D N 2.910 123.277 120.400 -0.055 0.000 2.249 374 D HA 0.058 4.687 4.640 -0.018 0.000 0.205 374 D C 0.665 176.852 176.300 -0.188 0.000 0.962 374 D CA 0.881 54.865 54.000 -0.028 0.000 0.860 374 D CB 0.724 41.592 40.800 0.113 0.000 0.955 374 D HN 0.389 nan 8.370 nan 0.000 0.505 375 K N -0.736 119.410 120.400 -0.422 0.000 2.546 375 K HA 0.318 4.628 4.320 -0.018 0.000 0.264 375 K C -2.000 174.186 176.600 -0.690 0.000 0.937 375 K CA -0.523 55.368 56.287 -0.660 0.000 0.833 375 K CB 1.570 33.169 32.500 -1.502 0.000 1.378 375 K HN -0.268 nan 8.250 nan 0.000 0.432 376 Y N 0.666 120.753 120.300 -0.354 0.000 2.485 376 Y HA 0.581 5.120 4.550 -0.018 0.000 0.345 376 Y C -0.610 175.139 175.900 -0.253 0.000 0.998 376 Y CA -0.999 56.960 58.100 -0.235 0.000 1.059 376 Y CB 2.151 40.535 38.460 -0.127 0.000 1.234 376 Y HN 0.111 nan 8.280 nan 0.000 0.461 377 V N 4.729 124.628 119.914 -0.025 0.000 2.350 377 V HA 0.302 4.411 4.120 -0.018 0.000 0.285 377 V C -0.847 175.238 176.094 -0.014 0.000 1.014 377 V CA -0.649 61.620 62.300 -0.052 0.000 0.831 377 V CB 0.979 32.770 31.823 -0.053 0.000 1.000 377 V HN 0.438 nan 8.190 nan 0.000 0.433 378 L N 6.277 127.512 121.223 0.020 0.000 2.275 378 L HA 0.719 5.048 4.340 -0.018 0.000 0.288 378 L C 0.014 176.977 176.870 0.155 0.000 1.046 378 L CA 0.409 55.259 54.840 0.017 0.000 0.805 378 L CB 1.296 43.353 42.059 -0.003 0.000 1.193 378 L HN 0.916 nan 8.230 nan 0.000 0.426 379 D N 2.254 122.713 120.400 0.098 0.000 2.692 379 D HA 0.120 4.749 4.640 -0.018 0.000 0.303 379 D C -1.271 175.162 176.300 0.222 0.000 1.278 379 D CA -0.590 53.584 54.000 0.290 0.000 0.852 379 D CB 1.308 42.246 40.800 0.231 0.000 1.375 379 D HN 0.369 nan 8.370 nan 0.000 0.453 380 N N -0.132 118.756 118.700 0.314 0.000 2.609 380 N HA 0.407 5.137 4.740 -0.018 0.000 0.234 380 N C 0.209 175.815 175.510 0.160 0.000 1.001 380 N CA -0.385 52.798 53.050 0.222 0.000 0.926 380 N CB 1.046 39.694 38.487 0.269 0.000 1.130 380 N HN 0.490 nan 8.380 nan 0.000 0.510 381 G N 0.824 109.699 108.800 0.125 0.000 2.485 381 G HA2 0.057 4.007 3.960 -0.018 0.000 0.260 381 G HA3 0.057 4.007 3.960 -0.018 0.000 0.260 381 G C -0.087 174.844 174.900 0.052 0.000 1.459 381 G CA 0.224 45.395 45.100 0.118 0.000 1.060 381 G HN 0.559 nan 8.290 nan 0.000 0.546 382 Q N -1.444 118.361 119.800 0.008 0.000 2.470 382 Q HA -0.142 4.188 4.340 -0.018 0.000 0.294 382 Q C 1.254 177.218 176.000 -0.060 0.000 1.356 382 Q CA 2.004 57.782 55.803 -0.042 0.000 0.805 382 Q CB -1.651 27.085 28.738 -0.003 0.000 1.157 382 Q HN 2.216 nan 8.270 nan 0.000 0.431 383 G N -1.490 107.243 108.800 -0.111 0.000 5.059 383 G HA2 -0.034 3.915 3.960 -0.018 0.000 0.336 383 G HA3 -0.034 3.915 3.960 -0.018 0.000 0.336 383 G C 0.960 175.862 174.900 0.003 0.000 1.364 383 G CA 1.122 46.175 45.100 -0.079 0.000 1.020 383 G HN 2.018 nan 8.290 nan 0.000 0.807 384 G N -1.864 106.939 108.800 0.004 0.000 2.716 384 G HA2 0.292 4.242 3.960 -0.018 0.000 0.686 384 G HA3 0.292 4.242 3.960 -0.018 0.000 0.686 384 G C 0.274 175.189 174.900 0.025 0.000 1.337 384 G CA 0.733 45.849 45.100 0.025 0.000 0.829 384 G HN 1.884 nan 8.290 nan 0.000 0.599 385 S N 0.439 116.154 115.700 0.026 0.000 2.846 385 S HA 0.567 5.027 4.470 -0.018 0.000 0.249 385 S C 0.961 175.582 174.600 0.035 0.000 1.028 385 S CA 1.010 59.226 58.200 0.027 0.000 1.043 385 S CB -0.257 62.953 63.200 0.018 0.000 0.990 385 S HN 1.630 nan 8.310 nan 0.000 0.564 386 G N 0.370 109.193 108.800 0.039 0.000 3.108 386 G HA2 0.447 4.396 3.960 -0.018 0.000 0.268 386 G HA3 0.447 4.396 3.960 -0.018 0.000 0.268 386 G C -1.095 173.837 174.900 0.052 0.000 1.361 386 G CA -0.640 44.484 45.100 0.040 0.000 1.047 386 G HN 0.266 nan 8.290 nan 0.000 0.540 387 Q N 1.396 121.218 119.800 0.038 0.000 2.452 387 Q HA 0.245 4.574 4.340 -0.018 0.000 0.230 387 Q C -0.280 175.720 176.000 0.000 0.000 1.180 387 Q CA -0.138 55.676 55.803 0.020 0.000 0.914 387 Q CB 0.307 29.046 28.738 0.002 0.000 1.408 387 Q HN 0.620 nan 8.270 nan 0.000 0.520 388 R N 0.207 120.706 120.500 -0.000 0.000 3.420 388 R HA -0.255 4.074 4.340 -0.018 0.000 0.106 388 R C -0.327 175.942 176.300 -0.052 0.000 1.199 388 R CA 0.673 56.736 56.100 -0.061 0.000 0.841 388 R CB -1.200 28.934 30.300 -0.277 0.000 1.971 388 R HN 0.613 nan 8.270 nan 0.000 0.170 389 F N -0.096 119.837 119.950 -0.027 0.000 2.408 389 F HA 0.413 4.930 4.527 -0.017 0.000 0.325 389 F C 0.399 176.137 175.800 -0.104 0.000 1.082 389 F CA -1.783 56.212 58.000 -0.009 0.000 1.032 389 F CB 0.765 39.822 39.000 0.095 0.000 1.259 389 F HN 0.474 nan 8.300 nan 0.000 0.503 390 D N 2.701 123.286 120.400 0.309 0.000 2.367 390 D HA -0.025 4.604 4.640 -0.018 0.000 0.255 390 D C 0.453 176.952 176.300 0.332 0.000 1.300 390 D CA -0.002 54.085 54.000 0.144 0.000 0.959 390 D CB 0.014 40.907 40.800 0.154 0.000 1.064 390 D HN 0.555 nan 8.370 nan 0.000 0.509 391 W N 2.147 123.391 121.300 -0.094 0.000 2.538 391 W HA -0.127 4.521 4.660 -0.019 0.000 0.254 391 W C 2.151 178.688 176.519 0.030 0.000 1.249 391 W CA 0.513 57.807 57.345 -0.085 0.000 1.253 391 W CB -1.424 27.930 29.460 -0.178 0.000 1.130 391 W HN 0.447 nan 8.180 nan 0.000 0.618 392 S N -0.333 115.510 115.700 0.237 0.000 2.481 392 S HA -0.079 4.380 4.470 -0.018 0.000 0.231 392 S C 1.784 176.471 174.600 0.144 0.000 0.996 392 S CA 0.528 58.820 58.200 0.152 0.000 0.942 392 S CB -0.793 62.462 63.200 0.092 0.000 0.768 392 S HN 0.253 nan 8.310 nan 0.000 0.520 393 L N 0.557 121.902 121.223 0.202 0.000 2.275 393 L HA 0.066 4.395 4.340 -0.018 0.000 0.215 393 L C 2.095 179.049 176.870 0.140 0.000 1.119 393 L CA 0.798 55.738 54.840 0.166 0.000 0.790 393 L CB -0.441 41.740 42.059 0.203 0.000 0.919 393 L HN 0.359 nan 8.230 nan 0.000 0.443 394 L N -0.918 120.409 121.223 0.173 0.000 2.291 394 L HA -0.084 4.246 4.340 -0.018 0.000 0.214 394 L C 1.056 177.956 176.870 0.051 0.000 1.120 394 L CA -0.115 54.789 54.840 0.106 0.000 0.799 394 L CB -0.555 41.563 42.059 0.098 0.000 0.925 394 L HN 0.274 nan 8.230 nan 0.000 0.446 395 N N 0.656 119.388 118.700 0.053 0.000 2.454 395 N HA 0.143 4.872 4.740 -0.018 0.000 0.254 395 N C 1.018 176.538 175.510 0.017 0.000 1.228 395 N CA 1.328 54.395 53.050 0.029 0.000 0.900 395 N CB 0.982 39.487 38.487 0.030 0.000 1.089 395 N HN 0.256 nan 8.380 nan 0.000 0.449 396 G N 0.946 109.750 108.800 0.006 0.000 2.175 396 G HA2 -0.199 3.750 3.960 -0.018 0.000 0.244 396 G HA3 -0.199 3.750 3.960 -0.018 0.000 0.244 396 G C -0.345 174.548 174.900 -0.011 0.000 0.982 396 G CA 0.046 45.145 45.100 -0.002 0.000 0.641 396 G HN 0.624 nan 8.290 nan 0.000 0.527 397 Q N 0.202 119.994 119.800 -0.013 0.000 2.297 397 Q HA 0.642 4.971 4.340 -0.018 0.000 0.268 397 Q C -0.137 175.847 176.000 -0.026 0.000 1.045 397 Q CA -0.286 55.501 55.803 -0.027 0.000 0.861 397 Q CB 1.756 30.473 28.738 -0.035 0.000 1.344 397 Q HN 0.312 nan 8.270 nan 0.000 0.452 398 S N 1.149 116.829 115.700 -0.033 0.000 2.499 398 S HA 0.352 4.812 4.470 -0.018 0.000 0.275 398 S C 0.341 174.922 174.600 -0.032 0.000 1.257 398 S CA -0.358 57.826 58.200 -0.026 0.000 1.050 398 S CB 0.030 63.216 63.200 -0.022 0.000 0.937 398 S HN 0.540 nan 8.310 nan 0.000 0.490 399 L N 4.665 125.872 121.223 -0.027 0.000 2.959 399 L HA 0.335 4.664 4.340 -0.018 0.000 0.259 399 L C 2.102 178.956 176.870 -0.027 0.000 1.185 399 L CA -0.143 54.678 54.840 -0.032 0.000 0.998 399 L CB -0.078 41.959 42.059 -0.036 0.000 1.337 399 L HN 0.858 nan 8.230 nan 0.000 0.555 400 G N 1.242 110.033 108.800 -0.016 0.000 2.535 400 G HA2 -0.227 3.723 3.960 -0.018 0.000 0.218 400 G HA3 -0.227 3.723 3.960 -0.018 0.000 0.218 400 G C 0.888 175.777 174.900 -0.018 0.000 1.122 400 G CA 0.718 45.811 45.100 -0.011 0.000 0.769 400 G HN 0.564 nan 8.290 nan 0.000 0.549 401 N N -0.636 118.055 118.700 -0.016 0.000 2.365 401 N HA 0.179 4.908 4.740 -0.018 0.000 0.257 401 N C -0.757 174.721 175.510 -0.053 0.000 1.287 401 N CA -0.376 52.651 53.050 -0.039 0.000 0.882 401 N CB 0.560 39.057 38.487 0.018 0.000 1.250 401 N HN -0.019 nan 8.380 nan 0.000 0.507 402 V N 1.165 121.041 119.914 -0.063 0.000 2.495 402 V HA 0.464 4.573 4.120 -0.018 0.000 0.298 402 V C -0.171 175.849 176.094 -0.123 0.000 1.031 402 V CA -0.797 61.459 62.300 -0.072 0.000 0.871 402 V CB 2.201 33.999 31.823 -0.042 0.000 0.988 402 V HN 0.171 nan 8.190 nan 0.000 0.432 403 L N 4.968 126.095 121.223 -0.160 0.000 2.307 403 L HA 0.542 4.871 4.340 -0.018 0.000 0.284 403 L C -0.561 176.247 176.870 -0.104 0.000 1.023 403 L CA -0.702 54.041 54.840 -0.161 0.000 0.810 403 L CB 1.743 43.680 42.059 -0.204 0.000 1.231 403 L HN 0.460 nan 8.230 nan 0.000 0.423 404 L N 3.369 124.513 121.223 -0.131 0.000 2.312 404 L HA 0.774 5.103 4.340 -0.018 0.000 0.281 404 L C -0.131 176.673 176.870 -0.109 0.000 1.070 404 L CA 0.255 55.030 54.840 -0.108 0.000 0.805 404 L CB 1.275 43.164 42.059 -0.283 0.000 1.174 404 L HN 0.760 nan 8.230 nan 0.000 0.434 405 A N 2.913 125.758 122.820 0.042 0.000 2.566 405 A HA 0.895 5.204 4.320 -0.018 0.000 0.292 405 A C -0.190 177.498 177.584 0.174 0.000 1.112 405 A CA -0.169 51.895 52.037 0.046 0.000 0.707 405 A CB 1.482 20.533 19.000 0.085 0.000 1.302 405 A HN 1.705 nan 8.150 nan 0.000 0.409 406 G N -0.816 108.063 108.800 0.132 0.000 2.730 406 G HA2 0.517 4.466 3.960 -0.018 0.000 0.644 406 G HA3 0.517 4.466 3.960 -0.018 0.000 0.644 406 G C 1.089 176.070 174.900 0.135 0.000 1.168 406 G CA 0.740 45.943 45.100 0.171 0.000 1.240 406 G HN 2.778 nan 8.290 nan 0.000 0.551 407 G N -0.174 108.692 108.800 0.109 0.000 2.143 407 G HA2 -0.174 3.775 3.960 -0.018 0.000 0.248 407 G HA3 -0.174 3.775 3.960 -0.018 0.000 0.248 407 G C 0.617 175.595 174.900 0.131 0.000 0.991 407 G CA 0.452 45.612 45.100 0.100 0.000 0.689 407 G HN 1.523 nan 8.290 nan 0.000 0.522 408 L N 0.662 121.966 121.223 0.134 0.000 2.361 408 L HA 0.560 4.889 4.340 -0.018 0.000 0.278 408 L C 1.131 178.216 176.870 0.358 0.000 1.113 408 L CA 0.620 55.563 54.840 0.171 0.000 0.849 408 L CB 0.648 42.625 42.059 -0.138 0.000 1.155 408 L HN 0.348 nan 8.230 nan 0.000 0.452 409 G N 1.072 110.064 108.800 0.320 0.000 2.749 409 G HA2 0.485 4.434 3.960 -0.018 0.000 0.300 409 G HA3 0.485 4.434 3.960 -0.018 0.000 0.300 409 G C 0.372 175.365 174.900 0.154 0.000 1.352 409 G CA 0.099 45.343 45.100 0.240 0.000 0.789 409 G HN 0.522 nan 8.290 nan 0.000 0.509 410 A N -0.257 122.600 122.820 0.062 0.000 1.917 410 A HA -0.049 4.261 4.320 -0.018 0.000 0.219 410 A C 1.709 179.326 177.584 0.055 0.000 1.182 410 A CA 2.501 54.556 52.037 0.030 0.000 0.633 410 A CB -0.533 18.473 19.000 0.009 0.000 0.819 410 A HN 0.537 nan 8.150 nan 0.000 0.448 411 D N -0.312 120.126 120.400 0.063 0.000 2.317 411 D HA -0.092 4.537 4.640 -0.018 0.000 0.211 411 D C 0.702 177.048 176.300 0.077 0.000 0.966 411 D CA 1.316 55.350 54.000 0.057 0.000 0.876 411 D CB -0.214 40.610 40.800 0.040 0.000 0.927 411 D HN 0.763 nan 8.370 nan 0.000 0.519 412 N N -0.509 118.260 118.700 0.115 0.000 2.143 412 N HA -0.047 4.682 4.740 -0.018 0.000 0.229 412 N C 1.182 176.814 175.510 0.205 0.000 1.294 412 N CA -0.342 52.803 53.050 0.158 0.000 0.883 412 N CB -0.893 37.695 38.487 0.169 0.000 1.148 412 N HN -0.002 nan 8.380 nan 0.000 0.511 413 C N 0.494 119.897 119.300 0.172 0.000 2.425 413 C HA 0.000 4.450 4.460 -0.018 0.000 0.277 413 C C 2.335 177.397 174.990 0.119 0.000 1.280 413 C CA 1.038 60.158 59.018 0.171 0.000 1.744 413 C CB -1.036 26.792 27.740 0.147 0.000 1.989 413 C HN 0.325 nan 8.230 nan 0.000 0.491 414 V N 1.015 120.997 119.914 0.114 0.000 2.231 414 V HA -0.220 3.889 4.120 -0.018 0.000 0.248 414 V C 2.465 178.620 176.094 0.102 0.000 1.054 414 V CA 2.549 64.913 62.300 0.106 0.000 1.015 414 V CB -1.227 30.655 31.823 0.099 0.000 0.638 414 V HN 0.447 nan 8.190 nan 0.000 0.444 415 E N 0.818 121.105 120.200 0.145 0.000 2.051 415 E HA -0.126 4.213 4.350 -0.018 0.000 0.192 415 E C 2.297 178.931 176.600 0.057 0.000 0.991 415 E CA 1.602 58.112 56.400 0.184 0.000 0.799 415 E CB -0.839 29.066 29.700 0.342 0.000 0.748 415 E HN 0.580 nan 8.360 nan 0.000 0.449 416 A N 1.043 123.837 122.820 -0.042 0.000 1.892 416 A HA -0.196 4.114 4.320 -0.018 0.000 0.218 416 A C 2.386 179.770 177.584 -0.333 0.000 1.188 416 A CA 2.229 53.950 52.037 -0.527 0.000 0.631 416 A CB -1.030 17.764 19.000 -0.342 0.000 0.822 416 A HN 0.301 nan 8.150 nan 0.000 0.447 417 A N -1.178 121.578 122.820 -0.106 0.000 2.070 417 A HA -0.162 4.147 4.320 -0.018 0.000 0.220 417 A C 1.986 179.562 177.584 -0.013 0.000 1.159 417 A CA 1.564 53.603 52.037 0.004 0.000 0.656 417 A CB -0.442 18.634 19.000 0.127 0.000 0.800 417 A HN 0.684 nan 8.150 nan 0.000 0.453 418 Q N -0.719 119.052 119.800 -0.047 0.000 2.451 418 Q HA -0.051 4.278 4.340 -0.018 0.000 0.206 418 Q C 1.929 177.882 176.000 -0.077 0.000 0.947 418 Q CA 1.128 56.906 55.803 -0.042 0.000 0.937 418 Q CB -0.139 28.605 28.738 0.011 0.000 1.025 418 Q HN 0.880 nan 8.270 nan 0.000 0.511 419 T N -3.653 110.803 114.554 -0.163 0.000 3.035 419 T HA 0.040 4.379 4.350 -0.018 0.000 0.268 419 T C 1.487 176.117 174.700 -0.117 0.000 1.109 419 T CA 0.901 62.897 62.100 -0.174 0.000 1.119 419 T CB 0.111 68.751 68.868 -0.380 0.000 0.900 419 T HN 0.401 nan 8.240 nan 0.000 0.503 420 G N -0.042 108.696 108.800 -0.103 0.000 2.163 420 G HA2 -0.209 3.741 3.960 -0.018 0.000 0.213 420 G HA3 -0.209 3.741 3.960 -0.018 0.000 0.213 420 G C 0.274 175.138 174.900 -0.060 0.000 0.991 420 G CA -0.286 44.772 45.100 -0.071 0.000 0.653 420 G HN 0.745 nan 8.290 nan 0.000 0.518 421 C N 0.317 119.569 119.300 -0.081 0.000 2.563 421 C HA 0.674 5.124 4.460 -0.018 0.000 0.358 421 C C 2.501 177.472 174.990 -0.030 0.000 1.336 421 C CA 0.422 59.397 59.018 -0.072 0.000 2.454 421 C CB 0.887 28.555 27.740 -0.121 0.000 2.448 421 C HN 0.954 nan 8.230 nan 0.000 0.670 422 A N 0.489 123.284 122.820 -0.042 0.000 2.015 422 A HA 0.417 4.726 4.320 -0.018 0.000 0.219 422 A C 1.031 178.599 177.584 -0.026 0.000 1.163 422 A CA 1.610 53.634 52.037 -0.022 0.000 0.646 422 A CB -0.536 18.435 19.000 -0.049 0.000 0.806 422 A HN 1.418 nan 8.150 nan 0.000 0.448 423 G N -2.548 106.208 108.800 -0.073 0.000 2.441 423 G HA2 0.487 4.436 3.960 -0.018 0.000 0.294 423 G HA3 0.487 4.436 3.960 -0.018 0.000 0.294 423 G C -1.505 173.302 174.900 -0.156 0.000 1.393 423 G CA -0.777 44.265 45.100 -0.097 0.000 0.796 423 G HN 0.229 nan 8.290 nan 0.000 0.494 424 L N 0.476 121.577 121.223 -0.204 0.000 2.354 424 L HA 0.535 4.864 4.340 -0.018 0.000 0.269 424 L C -1.057 175.564 176.870 -0.416 0.000 1.005 424 L CA -0.904 53.700 54.840 -0.392 0.000 0.819 424 L CB 2.369 44.056 42.059 -0.621 0.000 1.311 424 L HN 0.517 nan 8.230 nan 0.000 0.423 425 D N 2.201 122.338 120.400 -0.439 0.000 2.441 425 D HA 0.348 4.977 4.640 -0.018 0.000 0.231 425 D C -1.306 174.793 176.300 -0.335 0.000 1.073 425 D CA -0.355 53.501 54.000 -0.240 0.000 0.850 425 D CB 0.991 41.754 40.800 -0.061 0.000 1.062 425 D HN 0.100 nan 8.370 nan 0.000 0.524 426 F N 3.274 123.270 119.950 0.078 0.000 2.404 426 F HA 0.305 4.821 4.527 -0.018 0.000 0.339 426 F C 1.229 177.079 175.800 0.083 0.000 1.105 426 F CA -0.599 57.445 58.000 0.073 0.000 1.087 426 F CB 1.341 40.385 39.000 0.073 0.000 1.143 426 F HN 0.316 nan 8.300 nan 0.000 0.491 427 N N 0.003 118.855 118.700 0.253 0.000 2.936 427 N HA -0.042 4.688 4.740 -0.018 0.000 0.165 427 N C 1.706 177.297 175.510 0.135 0.000 1.621 427 N CA 1.029 54.178 53.050 0.166 0.000 1.214 427 N CB -0.350 38.206 38.487 0.115 0.000 0.959 427 N HN 0.414 nan 8.380 nan 0.000 0.573 428 S N 0.641 116.403 115.700 0.104 0.000 2.368 428 S HA -0.014 4.446 4.470 -0.018 0.000 0.225 428 S C 1.909 176.562 174.600 0.088 0.000 1.030 428 S CA 1.691 59.939 58.200 0.080 0.000 0.999 428 S CB -0.822 62.414 63.200 0.061 0.000 0.844 428 S HN 0.550 nan 8.310 nan 0.000 0.459 429 A N 0.964 123.854 122.820 0.116 0.000 2.225 429 A HA 0.178 4.488 4.320 -0.018 0.000 0.215 429 A C 1.844 179.486 177.584 0.097 0.000 1.164 429 A CA 1.196 53.300 52.037 0.111 0.000 0.710 429 A CB -0.781 18.300 19.000 0.135 0.000 0.780 429 A HN 1.286 nan 8.150 nan 0.000 0.473 430 V N -3.322 116.652 119.914 0.101 0.000 3.085 430 V HA 0.368 4.477 4.120 -0.018 0.000 0.345 430 V C -0.092 176.029 176.094 0.045 0.000 1.397 430 V CA -0.512 61.821 62.300 0.055 0.000 1.165 430 V CB -0.500 31.340 31.823 0.027 0.000 1.153 430 V HN 0.354 nan 8.190 nan 0.000 0.495 431 E N 0.718 120.947 120.200 0.049 0.000 2.212 431 E HA 0.501 4.840 4.350 -0.018 0.000 0.270 431 E C 0.639 177.255 176.600 0.027 0.000 0.956 431 E CA 0.286 56.708 56.400 0.037 0.000 0.825 431 E CB 2.180 31.903 29.700 0.039 0.000 1.167 431 E HN 0.449 nan 8.360 nan 0.000 0.400 432 S N 1.481 117.193 115.700 0.020 0.000 2.475 432 S HA 0.098 4.558 4.470 -0.018 0.000 0.224 432 S C 0.508 175.116 174.600 0.014 0.000 1.042 432 S CA -0.081 58.128 58.200 0.015 0.000 0.935 432 S CB 0.486 63.693 63.200 0.011 0.000 0.801 432 S HN 0.320 nan 8.310 nan 0.000 0.509 433 Q N 0.817 120.625 119.800 0.014 0.000 2.391 433 Q HA 0.502 4.832 4.340 -0.018 0.000 0.279 433 Q C -3.289 172.718 176.000 0.012 0.000 1.028 433 Q CA -2.265 53.545 55.803 0.011 0.000 0.836 433 Q CB 1.721 30.463 28.738 0.007 0.000 1.414 433 Q HN 0.003 nan 8.270 nan 0.000 0.397 434 P HA 0.044 nan 4.420 nan 0.000 0.258 434 P C 0.735 178.036 177.300 0.003 0.000 1.172 434 P CA 1.512 64.617 63.100 0.008 0.000 0.762 434 P CB 0.199 31.901 31.700 0.003 0.000 0.764 435 G N 2.605 111.408 108.800 0.004 0.000 2.184 435 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.264 435 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.264 435 G C 0.000 174.903 174.900 0.004 0.000 0.975 435 G CA -0.149 44.949 45.100 -0.002 0.000 0.642 435 G HN 0.505 nan 8.290 nan 0.000 0.536 436 I N 0.646 121.222 120.570 0.010 0.000 2.382 436 I HA 0.472 4.631 4.170 -0.018 0.000 0.286 436 I C -0.068 176.060 176.117 0.018 0.000 1.002 436 I CA -0.997 60.309 61.300 0.011 0.000 1.135 436 I CB 1.827 39.831 38.000 0.007 0.000 1.288 436 I HN -0.136 nan 8.210 nan 0.000 0.448 437 K N 3.795 124.207 120.400 0.021 0.000 2.174 437 K HA 0.242 4.552 4.320 -0.018 0.000 0.275 437 K C -0.369 176.241 176.600 0.017 0.000 1.015 437 K CA -0.402 55.901 56.287 0.026 0.000 0.933 437 K CB 0.512 33.032 32.500 0.034 0.000 1.025 437 K HN 0.337 nan 8.250 nan 0.000 0.463 438 D N 2.216 122.625 120.400 0.016 0.000 2.428 438 D HA 0.200 4.829 4.640 -0.018 0.000 0.221 438 D C 0.566 176.868 176.300 0.004 0.000 1.123 438 D CA -0.218 53.787 54.000 0.009 0.000 0.869 438 D CB 1.131 41.937 40.800 0.010 0.000 1.032 438 D HN 0.513 nan 8.370 nan 0.000 0.506 439 A N 5.399 128.220 122.820 0.001 0.000 2.024 439 A HA -0.204 4.105 4.320 -0.018 0.000 0.220 439 A C 2.037 179.618 177.584 -0.006 0.000 1.164 439 A CA 1.068 53.102 52.037 -0.005 0.000 0.643 439 A CB -0.071 18.924 19.000 -0.007 0.000 0.806 439 A HN 0.472 nan 8.150 nan 0.000 0.451 440 R N -1.295 119.203 120.500 -0.003 0.000 2.119 440 R HA 0.071 4.401 4.340 -0.018 0.000 0.222 440 R C 1.833 178.130 176.300 -0.004 0.000 1.088 440 R CA 0.577 56.676 56.100 -0.002 0.000 0.984 440 R CB -0.992 29.308 30.300 -0.001 0.000 0.884 440 R HN 0.459 nan 8.270 nan 0.000 0.447 441 L N 0.948 122.167 121.223 -0.007 0.000 2.046 441 L HA -0.071 4.258 4.340 -0.018 0.000 0.208 441 L C 2.310 179.156 176.870 -0.040 0.000 1.077 441 L CA 1.415 56.243 54.840 -0.019 0.000 0.747 441 L CB -0.837 41.215 42.059 -0.012 0.000 0.896 441 L HN 0.076 nan 8.230 nan 0.000 0.432 442 L N -1.248 119.963 121.223 -0.020 0.000 1.994 442 L HA -0.213 4.117 4.340 -0.018 0.000 0.208 442 L C 2.590 179.501 176.870 0.068 0.000 1.071 442 L CA 1.365 56.211 54.840 0.010 0.000 0.745 442 L CB -0.844 41.223 42.059 0.013 0.000 0.892 442 L HN 0.269 nan 8.230 nan 0.000 0.431 443 A N -1.128 121.709 122.820 0.028 0.000 1.972 443 A HA -0.218 4.091 4.320 -0.018 0.000 0.219 443 A C 2.528 180.146 177.584 0.056 0.000 1.169 443 A CA 1.960 54.022 52.037 0.041 0.000 0.635 443 A CB -0.570 18.434 19.000 0.006 0.000 0.810 443 A HN 0.392 nan 8.150 nan 0.000 0.446 444 S N -0.332 115.379 115.700 0.018 0.000 2.355 444 S HA -0.141 4.319 4.470 -0.018 0.000 0.222 444 S C 2.082 176.665 174.600 -0.028 0.000 1.031 444 S CA 1.934 60.135 58.200 0.001 0.000 0.993 444 S CB -0.745 62.451 63.200 -0.007 0.000 0.859 444 S HN 0.966 nan 8.310 nan 0.000 0.453 445 V N -0.888 118.960 119.914 -0.109 0.000 2.427 445 V HA 0.002 4.111 4.120 -0.018 0.000 0.248 445 V C 1.987 177.917 176.094 -0.274 0.000 1.051 445 V CA 1.757 63.896 62.300 -0.268 0.000 1.048 445 V CB -1.400 30.034 31.823 -0.649 0.000 0.666 445 V HN 0.471 nan 8.190 nan 0.000 0.456 446 F N 0.849 120.711 119.950 -0.147 0.000 2.234 446 F HA -0.032 4.485 4.527 -0.018 0.000 0.299 446 F C 2.794 178.589 175.800 -0.008 0.000 1.087 446 F CA 2.090 60.047 58.000 -0.073 0.000 1.340 446 F CB -0.379 38.570 39.000 -0.085 0.000 1.031 446 F HN 0.202 nan 8.300 nan 0.000 0.500 447 Q N 0.041 119.924 119.800 0.137 0.000 2.050 447 Q HA -0.182 4.148 4.340 -0.018 0.000 0.202 447 Q C 1.975 178.026 176.000 0.084 0.000 0.980 447 Q CA 2.192 58.054 55.803 0.097 0.000 0.840 447 Q CB -0.274 28.502 28.738 0.062 0.000 0.898 447 Q HN 0.297 nan 8.270 nan 0.000 0.424 448 T N 1.955 116.541 114.554 0.053 0.000 2.759 448 T HA -0.120 4.220 4.350 -0.018 0.000 0.269 448 T C 1.852 176.629 174.700 0.129 0.000 1.042 448 T CA 1.163 63.307 62.100 0.074 0.000 1.140 448 T CB -0.218 68.678 68.868 0.046 0.000 0.864 448 T HN 0.272 nan 8.240 nan 0.000 0.455 449 L N 0.501 121.775 121.223 0.085 0.000 2.261 449 L HA -0.076 4.253 4.340 -0.018 0.000 0.216 449 L C 2.615 179.727 176.870 0.404 0.000 1.114 449 L CA 1.009 55.943 54.840 0.156 0.000 0.777 449 L CB -0.300 41.717 42.059 -0.069 0.000 0.910 449 L HN 0.089 nan 8.230 nan 0.000 0.440 450 R N 0.826 121.517 120.500 0.319 0.000 2.312 450 R HA 0.177 4.506 4.340 -0.018 0.000 0.205 450 R C 0.845 177.171 176.300 0.044 0.000 0.904 450 R CA 0.404 56.687 56.100 0.304 0.000 1.052 450 R CB -0.013 30.390 30.300 0.170 0.000 1.014 450 R HN 0.114 nan 8.270 nan 0.000 0.503 451 A N 1.501 124.413 122.820 0.153 0.000 3.026 451 A HA 0.315 4.625 4.320 -0.018 0.000 0.272 451 A C -0.949 176.712 177.584 0.129 0.000 1.782 451 A CA -0.248 51.827 52.037 0.064 0.000 1.451 451 A CB -1.175 17.878 19.000 0.089 0.000 1.081 451 A HN 0.465 nan 8.150 nan 0.000 0.611 452 Y N 0.000 120.350 120.300 0.084 0.000 2.660 452 Y HA 0.000 4.539 4.550 -0.018 0.000 0.201 452 Y CA 0.000 58.122 58.100 0.037 0.000 1.940 452 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 452 Y HN 0.000 nan 8.280 nan 0.000 0.758