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 1jx6_1_A DATA FIRST_RESID 27 DATA SEQUENCE GYWGYQEFLD EFPEQRNLTN ALSEAVRAQP VPLSKPTQRP IKISVVYPGQ DATA SEQUENCE QVSDYWVRNI ASFEKRLYKL NINYQLNQVF TRPNADIKQQ SLSLMEALKS DATA SEQUENCE KSDYLIFTLD TTRHRKFVEH VLDSTNTKLI LQNITTPVRE WDKHQPFLYV DATA SEQUENCE GFDHAEGSRE LATEFGKFFP KHTYYSVLYF SEGYISDVRG DTFIHQVNRD DATA SEQUENCE NNFELQSAYY TKATKQSGYD AAKASLAKHP DVDFIYACST DVALGAVDAL DATA SEQUENCE AELGREDIMI NGWGGGSAEL DAIQKGDLDI TVMRMNDDTG IAMAEAIKWD DATA SEQUENCE LEDKPVPTVY SGDFEIVTKA DSPERIEALK KRAFRYSD 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.934 3.960 -0.043 0.000 0.244 27 G C 0.000 174.632 174.900 -0.447 0.000 0.946 27 G CA 0.000 44.918 45.100 -0.304 0.000 0.502 28 Y N -0.713 119.539 120.300 -0.079 0.000 2.536 28 Y HA 0.687 5.226 4.550 -0.018 0.000 0.347 28 Y C -0.576 175.318 175.900 -0.010 0.000 1.000 28 Y CA -1.429 56.663 58.100 -0.013 0.000 1.051 28 Y CB 1.274 39.786 38.460 0.087 0.000 1.259 28 Y HN 0.096 nan 8.280 nan 0.000 0.468 29 W N 1.115 122.537 121.300 0.202 0.000 2.316 29 W HA 0.547 5.190 4.660 -0.029 0.000 0.321 29 W C 0.676 177.304 176.519 0.181 0.000 1.203 29 W CA -0.335 57.127 57.345 0.195 0.000 1.214 29 W CB 0.945 30.569 29.460 0.273 0.000 1.169 29 W HN 0.679 nan 8.180 nan 0.000 0.561 30 G N 1.675 110.731 108.800 0.426 0.000 2.569 30 G HA2 -0.044 3.891 3.960 -0.043 0.000 0.249 30 G HA3 -0.044 3.891 3.960 -0.043 0.000 0.249 30 G C 0.076 175.195 174.900 0.366 0.000 1.216 30 G CA -0.348 44.943 45.100 0.318 0.000 0.845 30 G HN 0.737 nan 8.290 nan 0.000 0.568 31 Y N 0.091 120.494 120.300 0.172 0.000 2.089 31 Y HA -0.205 4.318 4.550 -0.045 0.000 0.282 31 Y C 2.946 178.959 175.900 0.188 0.000 1.139 31 Y CA 2.222 60.404 58.100 0.137 0.000 1.123 31 Y CB 0.181 38.682 38.460 0.069 0.000 0.980 31 Y HN 0.420 nan 8.280 nan 0.000 0.493 32 Q N 0.401 120.288 119.800 0.144 0.000 2.167 32 Q HA -0.215 4.099 4.340 -0.043 0.000 0.202 32 Q C 2.151 178.196 176.000 0.075 0.000 0.970 32 Q CA 1.698 57.521 55.803 0.033 0.000 0.855 32 Q CB -0.389 28.413 28.738 0.106 0.000 0.911 32 Q HN 0.705 nan 8.270 nan 0.000 0.438 33 E N -0.089 120.221 120.200 0.183 0.000 2.085 33 E HA -0.195 4.129 4.350 -0.043 0.000 0.194 33 E C 1.752 178.521 176.600 0.282 0.000 0.994 33 E CA 0.793 57.341 56.400 0.247 0.000 0.801 33 E CB -0.155 29.749 29.700 0.342 0.000 0.743 33 E HN 0.266 nan 8.360 nan 0.000 0.453 34 F N 1.177 121.210 119.950 0.139 0.000 2.113 34 F HA -0.106 4.393 4.527 -0.047 0.000 0.297 34 F C 1.932 177.691 175.800 -0.068 0.000 1.103 34 F CA 1.308 59.273 58.000 -0.059 0.000 1.248 34 F CB -0.114 38.813 39.000 -0.122 0.000 0.999 34 F HN -0.006 nan 8.300 nan 0.000 0.475 35 L N -0.191 121.025 121.223 -0.010 0.000 2.201 35 L HA -0.181 4.133 4.340 -0.043 0.000 0.212 35 L C 1.822 178.609 176.870 -0.138 0.000 1.105 35 L CA 1.105 55.876 54.840 -0.115 0.000 0.775 35 L CB -0.722 41.239 42.059 -0.164 0.000 0.913 35 L HN 0.129 nan 8.230 nan 0.000 0.440 36 D N -0.449 119.884 120.400 -0.112 0.000 2.213 36 D HA -0.143 4.471 4.640 -0.043 0.000 0.205 36 D C 2.058 178.235 176.300 -0.206 0.000 0.961 36 D CA 0.727 54.661 54.000 -0.110 0.000 0.853 36 D CB 0.239 41.011 40.800 -0.048 0.000 0.967 36 D HN 0.179 nan 8.370 nan 0.000 0.496 37 E N -0.240 119.762 120.200 -0.331 0.000 2.106 37 E HA -0.069 4.255 4.350 -0.043 0.000 0.192 37 E C -0.182 175.836 176.600 -0.969 0.000 0.984 37 E CA 0.633 56.642 56.400 -0.651 0.000 0.806 37 E CB -0.004 29.165 29.700 -0.884 0.000 0.750 37 E HN 0.143 nan 8.360 nan 0.000 0.458 38 F N 0.863 120.535 119.950 -0.463 0.000 2.451 38 F HA 0.312 4.810 4.527 -0.048 0.000 0.367 38 F C -1.612 174.013 175.800 -0.291 0.000 1.100 38 F CA -2.199 55.548 58.000 -0.421 0.000 1.171 38 F CB 1.685 40.289 39.000 -0.661 0.000 1.405 38 F HN -0.051 nan 8.300 nan 0.000 0.482 39 P HA -0.260 nan 4.420 nan 0.000 0.217 39 P C 1.404 178.688 177.300 -0.026 0.000 1.148 39 P CA 1.524 64.590 63.100 -0.057 0.000 0.828 39 P CB 0.527 32.194 31.700 -0.055 0.000 0.783 40 E N -0.093 120.101 120.200 -0.010 0.000 2.204 40 E HA -0.166 4.159 4.350 -0.043 0.000 0.194 40 E C 2.192 178.794 176.600 0.003 0.000 0.989 40 E CA 1.160 57.557 56.400 -0.003 0.000 0.824 40 E CB -0.675 29.025 29.700 -0.000 0.000 0.756 40 E HN 0.091 nan 8.360 nan 0.000 0.477 41 Q N -0.012 119.782 119.800 -0.009 0.000 2.123 41 Q HA -0.079 4.235 4.340 -0.043 0.000 0.199 41 Q C 2.199 178.221 176.000 0.038 0.000 0.966 41 Q CA 1.200 57.011 55.803 0.014 0.000 0.845 41 Q CB -0.305 28.400 28.738 -0.055 0.000 0.907 41 Q HN 0.306 nan 8.270 nan 0.000 0.439 42 R N 0.631 121.130 120.500 -0.001 0.000 2.092 42 R HA -0.086 4.228 4.340 -0.043 0.000 0.231 42 R C 1.657 177.978 176.300 0.035 0.000 1.119 42 R CA 1.074 57.176 56.100 0.003 0.000 0.970 42 R CB 0.119 30.404 30.300 -0.024 0.000 0.864 42 R HN 0.217 nan 8.270 nan 0.000 0.440 43 N N 0.700 119.417 118.700 0.028 0.000 2.142 43 N HA -0.149 4.565 4.740 -0.043 0.000 0.186 43 N C 1.868 177.418 175.510 0.066 0.000 1.023 43 N CA 1.146 54.217 53.050 0.036 0.000 0.852 43 N CB -0.151 38.343 38.487 0.013 0.000 0.998 43 N HN 0.260 nan 8.380 nan 0.000 0.424 44 L N 0.575 121.844 121.223 0.077 0.000 2.056 44 L HA -0.110 4.204 4.340 -0.043 0.000 0.207 44 L C 2.228 179.225 176.870 0.211 0.000 1.078 44 L CA 1.054 55.973 54.840 0.132 0.000 0.749 44 L CB -0.714 41.417 42.059 0.120 0.000 0.901 44 L HN 0.128 nan 8.230 nan 0.000 0.433 45 T N -0.537 114.122 114.554 0.176 0.000 2.777 45 T HA -0.121 4.204 4.350 -0.043 0.000 0.266 45 T C 1.709 176.544 174.700 0.225 0.000 1.040 45 T CA 1.261 63.493 62.100 0.220 0.000 1.141 45 T CB -0.216 68.760 68.868 0.179 0.000 0.868 45 T HN 0.282 nan 8.240 nan 0.000 0.444 46 N N 1.533 120.330 118.700 0.162 0.000 2.166 46 N HA 0.004 4.718 4.740 -0.043 0.000 0.186 46 N C 2.084 177.696 175.510 0.171 0.000 1.019 46 N CA 1.240 54.377 53.050 0.146 0.000 0.856 46 N CB -0.549 37.995 38.487 0.096 0.000 0.993 46 N HN 0.423 nan 8.380 nan 0.000 0.426 47 A N 1.249 124.189 122.820 0.199 0.000 1.933 47 A HA -0.046 4.248 4.320 -0.043 0.000 0.218 47 A C 2.292 180.123 177.584 0.412 0.000 1.175 47 A CA 0.763 52.961 52.037 0.269 0.000 0.628 47 A CB -0.643 18.489 19.000 0.221 0.000 0.814 47 A HN 0.269 nan 8.150 nan 0.000 0.444 48 L N -0.494 120.946 121.223 0.362 0.000 2.056 48 L HA -0.127 4.187 4.340 -0.043 0.000 0.207 48 L C 2.644 179.489 176.870 -0.042 0.000 1.078 48 L CA 1.657 56.501 54.840 0.006 0.000 0.749 48 L CB -0.301 41.666 42.059 -0.154 0.000 0.901 48 L HN 0.379 nan 8.230 nan 0.000 0.433 49 S N -0.028 115.759 115.700 0.144 0.000 2.370 49 S HA -0.235 4.209 4.470 -0.043 0.000 0.226 49 S C 1.632 176.291 174.600 0.098 0.000 1.033 49 S CA 1.671 59.994 58.200 0.204 0.000 1.011 49 S CB -0.248 63.104 63.200 0.253 0.000 0.852 49 S HN 0.513 nan 8.310 nan 0.000 0.457 50 E N 1.225 121.489 120.200 0.107 0.000 2.106 50 E HA -0.056 4.268 4.350 -0.043 0.000 0.192 50 E C 2.370 179.010 176.600 0.066 0.000 0.984 50 E CA 0.937 57.389 56.400 0.088 0.000 0.806 50 E CB -0.252 29.511 29.700 0.104 0.000 0.750 50 E HN 0.523 nan 8.360 nan 0.000 0.458 51 A N 1.079 123.942 122.820 0.071 0.000 1.930 51 A HA -0.120 4.174 4.320 -0.043 0.000 0.217 51 A C 2.490 180.036 177.584 -0.064 0.000 1.175 51 A CA 0.948 53.004 52.037 0.031 0.000 0.627 51 A CB -0.548 18.464 19.000 0.019 0.000 0.815 51 A HN 0.105 nan 8.150 nan 0.000 0.443 52 V N 0.146 119.988 119.914 -0.121 0.000 2.343 52 V HA -0.212 3.882 4.120 -0.043 0.000 0.247 52 V C 2.680 178.725 176.094 -0.082 0.000 1.051 52 V CA 1.994 64.203 62.300 -0.152 0.000 1.036 52 V CB -0.707 31.000 31.823 -0.194 0.000 0.654 52 V HN 0.465 nan 8.190 nan 0.000 0.451 53 R N 0.035 120.518 120.500 -0.027 0.000 2.127 53 R HA 0.227 4.541 4.340 -0.043 0.000 0.217 53 R C 1.106 177.411 176.300 0.009 0.000 1.074 53 R CA 0.810 56.907 56.100 -0.005 0.000 0.991 53 R CB -0.605 29.706 30.300 0.019 0.000 0.895 53 R HN 0.504 nan 8.270 nan 0.000 0.450 54 A N 1.861 124.692 122.820 0.018 0.000 2.346 54 A HA 0.157 4.451 4.320 -0.043 0.000 0.252 54 A C 0.271 177.876 177.584 0.035 0.000 1.089 54 A CA -0.403 51.654 52.037 0.032 0.000 0.797 54 A CB 0.382 19.410 19.000 0.046 0.000 1.047 54 A HN 0.063 nan 8.150 nan 0.000 0.494 55 Q N 0.084 119.911 119.800 0.045 0.000 2.395 55 Q HA 0.192 4.506 4.340 -0.043 0.000 0.271 55 Q C -2.162 173.871 176.000 0.055 0.000 1.026 55 Q CA -1.204 54.632 55.803 0.056 0.000 0.900 55 Q CB -0.441 28.327 28.738 0.051 0.000 1.266 55 Q HN 0.384 nan 8.270 nan 0.000 0.430 56 P HA -0.005 nan 4.420 nan 0.000 0.262 56 P C -0.894 176.433 177.300 0.046 0.000 1.199 56 P CA 0.226 63.361 63.100 0.058 0.000 0.763 56 P CB 0.384 32.129 31.700 0.074 0.000 0.790 57 V N 6.903 126.847 119.914 0.050 0.000 2.284 57 V HA 0.232 4.326 4.120 -0.043 0.000 0.274 57 V C -1.753 174.371 176.094 0.051 0.000 1.023 57 V CA -1.900 60.433 62.300 0.054 0.000 0.808 57 V CB 0.956 32.825 31.823 0.078 0.000 1.035 57 V HN 0.563 nan 8.190 nan 0.000 0.445 58 P HA -0.058 nan 4.420 nan 0.000 0.267 58 P C 0.011 177.332 177.300 0.035 0.000 1.195 58 P CA -0.351 62.760 63.100 0.018 0.000 0.773 58 P CB 0.955 32.652 31.700 -0.006 0.000 0.837 59 L N 2.662 123.905 121.223 0.032 0.000 2.667 59 L HA -0.113 4.201 4.340 -0.043 0.000 0.278 59 L C 1.629 178.525 176.870 0.043 0.000 1.217 59 L CA 1.003 55.872 54.840 0.049 0.000 0.935 59 L CB -0.288 41.795 42.059 0.040 0.000 1.193 59 L HN 0.493 nan 8.230 nan 0.000 0.493 60 S N 3.127 118.861 115.700 0.056 0.000 2.436 60 S HA 0.060 4.504 4.470 -0.043 0.000 0.228 60 S C 0.589 175.210 174.600 0.035 0.000 1.014 60 S CA 0.389 58.614 58.200 0.042 0.000 0.950 60 S CB -0.133 63.094 63.200 0.044 0.000 0.784 60 S HN 0.668 nan 8.310 nan 0.000 0.504 61 K N 3.193 123.619 120.400 0.043 0.000 2.507 61 K HA 0.411 4.705 4.320 -0.043 0.000 0.253 61 K C -3.015 173.608 176.600 0.038 0.000 0.969 61 K CA -2.186 54.124 56.287 0.038 0.000 0.908 61 K CB 1.749 34.275 32.500 0.042 0.000 1.127 61 K HN 0.234 nan 8.250 nan 0.000 0.437 62 P HA -0.033 nan 4.420 nan 0.000 0.271 62 P C -0.283 177.035 177.300 0.030 0.000 1.220 62 P CA -0.147 62.968 63.100 0.026 0.000 0.768 62 P CB 0.676 32.385 31.700 0.015 0.000 0.848 63 T N 0.000 114.577 114.554 0.037 0.000 2.817 63 T HA 0.147 4.472 4.350 -0.043 0.000 0.293 63 T C 1.187 175.905 174.700 0.030 0.000 0.964 63 T CA -0.568 61.556 62.100 0.040 0.000 1.085 63 T CB 0.769 69.672 68.868 0.058 0.000 0.921 63 T HN 0.376 nan 8.240 nan 0.000 0.502 64 Q N 1.121 120.935 119.800 0.024 0.000 2.488 64 Q HA 0.080 4.394 4.340 -0.043 0.000 0.211 64 Q C 0.635 176.644 176.000 0.016 0.000 0.967 64 Q CA 0.717 56.530 55.803 0.016 0.000 0.926 64 Q CB 0.199 28.944 28.738 0.012 0.000 0.992 64 Q HN 0.528 nan 8.270 nan 0.000 0.506 65 R N 1.317 121.831 120.500 0.023 0.000 2.628 65 R HA 0.327 4.641 4.340 -0.043 0.000 0.288 65 R C -2.637 173.686 176.300 0.038 0.000 0.980 65 R CA -2.046 54.069 56.100 0.024 0.000 0.891 65 R CB 1.783 32.096 30.300 0.022 0.000 1.188 65 R HN -0.059 nan 8.270 nan 0.000 0.450 66 P HA 0.065 nan 4.420 nan 0.000 0.271 66 P C -0.001 177.350 177.300 0.085 0.000 1.216 66 P CA -0.090 63.041 63.100 0.051 0.000 0.776 66 P CB 0.554 32.264 31.700 0.017 0.000 0.881 67 I N -0.595 120.057 120.570 0.137 0.000 2.696 67 I HA 0.274 4.418 4.170 -0.043 0.000 0.284 67 I C -0.023 176.211 176.117 0.194 0.000 1.129 67 I CA -0.456 60.952 61.300 0.180 0.000 1.410 67 I CB 0.286 38.443 38.000 0.262 0.000 1.399 67 I HN 0.157 nan 8.210 nan 0.000 0.579 68 K N 6.893 127.396 120.400 0.171 0.000 2.240 68 K HA 0.631 4.925 4.320 -0.043 0.000 0.271 68 K C -0.952 175.772 176.600 0.206 0.000 1.018 68 K CA -0.352 56.026 56.287 0.153 0.000 0.874 68 K CB 1.653 34.204 32.500 0.085 0.000 1.098 68 K HN 0.554 nan 8.250 nan 0.000 0.458 69 I N 1.522 122.226 120.570 0.223 0.000 2.465 69 I HA 0.235 4.379 4.170 -0.043 0.000 0.291 69 I C -0.421 175.802 176.117 0.177 0.000 1.014 69 I CA -0.635 60.810 61.300 0.242 0.000 1.093 69 I CB 2.191 40.354 38.000 0.272 0.000 1.267 69 I HN 0.446 nan 8.210 nan 0.000 0.431 70 S N 4.558 120.348 115.700 0.149 0.000 2.502 70 S HA 0.664 5.108 4.470 -0.043 0.000 0.304 70 S C -0.553 174.095 174.600 0.078 0.000 1.097 70 S CA -0.606 57.653 58.200 0.098 0.000 1.045 70 S CB 2.183 65.426 63.200 0.072 0.000 1.019 70 S HN 0.282 nan 8.310 nan 0.000 0.481 71 V N 3.372 123.303 119.914 0.029 0.000 2.604 71 V HA 0.598 4.693 4.120 -0.043 0.000 0.305 71 V C -0.823 175.250 176.094 -0.034 0.000 1.043 71 V CA -0.612 61.642 62.300 -0.077 0.000 0.888 71 V CB 1.951 33.658 31.823 -0.194 0.000 0.995 71 V HN 0.676 nan 8.190 nan 0.000 0.429 72 V N 5.488 125.392 119.914 -0.017 0.000 2.445 72 V HA 0.485 4.579 4.120 -0.043 0.000 0.283 72 V C -1.081 175.116 176.094 0.171 0.000 1.014 72 V CA -0.563 61.766 62.300 0.048 0.000 0.852 72 V CB 0.977 32.770 31.823 -0.050 0.000 1.021 72 V HN 0.769 nan 8.190 nan 0.000 0.435 73 Y N 4.910 125.165 120.300 -0.075 0.000 2.485 73 Y HA 0.467 4.991 4.550 -0.044 0.000 0.345 73 Y C -1.906 173.570 175.900 -0.708 0.000 0.998 73 Y CA -2.653 55.177 58.100 -0.451 0.000 1.059 73 Y CB 3.858 41.966 38.460 -0.587 0.000 1.234 73 Y HN 0.354 nan 8.280 nan 0.000 0.461 74 P HA 0.067 nan 4.420 nan 0.000 0.220 74 P C 0.619 177.387 177.300 -0.886 0.000 1.793 74 P CA 0.281 62.983 63.100 -0.663 0.000 0.917 74 P CB -0.233 31.141 31.700 -0.543 0.000 1.755 75 G N 0.348 108.540 108.800 -1.013 0.000 2.679 75 G HA2 -0.197 3.738 3.960 -0.043 0.000 0.212 75 G HA3 -0.197 3.738 3.960 -0.043 0.000 0.212 75 G C 0.791 175.659 174.900 -0.053 0.000 1.137 75 G CA 0.018 44.630 45.100 -0.813 0.000 0.787 75 G HN 0.395 nan 8.290 nan 0.000 0.534 76 Q N 0.825 120.634 119.800 0.015 0.000 2.534 76 Q HA 0.322 4.636 4.340 -0.043 0.000 0.223 76 Q C -0.330 175.730 176.000 0.101 0.000 1.239 76 Q CA 0.032 55.919 55.803 0.140 0.000 0.936 76 Q CB -0.105 28.705 28.738 0.121 0.000 1.457 76 Q HN 0.481 nan 8.270 nan 0.000 0.547 77 Q N 0.764 120.655 119.800 0.152 0.000 2.648 77 Q HA 0.213 4.527 4.340 -0.043 0.000 0.300 77 Q C 0.236 176.334 176.000 0.163 0.000 0.954 77 Q CA -0.817 55.079 55.803 0.155 0.000 0.757 77 Q CB 1.245 30.108 28.738 0.208 0.000 1.482 77 Q HN 0.277 nan 8.270 nan 0.000 0.437 78 V N 0.083 120.084 119.914 0.145 0.000 2.453 78 V HA -0.095 3.999 4.120 -0.043 0.000 0.247 78 V C 0.973 177.157 176.094 0.149 0.000 1.048 78 V CA 1.436 63.812 62.300 0.126 0.000 1.049 78 V CB 0.131 32.017 31.823 0.105 0.000 0.672 78 V HN 0.736 nan 8.190 nan 0.000 0.457 79 S N 1.503 117.315 115.700 0.187 0.000 2.546 79 S HA -0.046 4.399 4.470 -0.043 0.000 0.290 79 S C 0.826 175.565 174.600 0.232 0.000 1.290 79 S CA -0.019 58.306 58.200 0.208 0.000 1.069 79 S CB 0.372 63.724 63.200 0.253 0.000 0.846 79 S HN 0.702 nan 8.310 nan 0.000 0.495 80 D N 3.803 124.307 120.400 0.172 0.000 2.358 80 D HA -0.026 4.588 4.640 -0.043 0.000 0.224 80 D C 0.952 177.326 176.300 0.124 0.000 1.123 80 D CA -0.116 53.970 54.000 0.143 0.000 0.833 80 D CB -0.475 40.342 40.800 0.027 0.000 0.946 80 D HN 0.669 nan 8.370 nan 0.000 0.505 81 Y N 0.737 121.041 120.300 0.007 0.000 2.097 81 Y HA -0.211 4.313 4.550 -0.042 0.000 0.282 81 Y C 1.241 177.019 175.900 -0.202 0.000 1.152 81 Y CA 1.827 59.815 58.100 -0.187 0.000 1.136 81 Y CB -0.302 37.877 38.460 -0.468 0.000 0.975 81 Y HN -0.023 nan 8.280 nan 0.000 0.498 82 W N -1.021 120.290 121.300 0.018 0.000 2.381 82 W HA -0.088 4.545 4.660 -0.046 0.000 0.301 82 W C 2.437 179.103 176.519 0.245 0.000 1.205 82 W CA 1.427 58.736 57.345 -0.059 0.000 1.285 82 W CB -1.083 28.225 29.460 -0.253 0.000 1.133 82 W HN -0.184 nan 8.180 nan 0.000 0.521 83 V N 0.950 121.173 119.914 0.514 0.000 2.295 83 V HA -0.270 3.824 4.120 -0.043 0.000 0.246 83 V C 2.320 178.551 176.094 0.227 0.000 1.049 83 V CA 1.878 64.452 62.300 0.457 0.000 1.024 83 V CB -0.817 31.201 31.823 0.326 0.000 0.648 83 V HN 0.151 nan 8.190 nan 0.000 0.447 84 R N 0.147 120.697 120.500 0.083 0.000 2.115 84 R HA -0.132 4.182 4.340 -0.043 0.000 0.230 84 R C 2.344 178.654 176.300 0.016 0.000 1.111 84 R CA 1.338 57.446 56.100 0.012 0.000 0.976 84 R CB -0.517 29.742 30.300 -0.069 0.000 0.870 84 R HN 0.604 nan 8.270 nan 0.000 0.445 85 N N 1.093 119.740 118.700 -0.089 0.000 2.120 85 N HA -0.160 4.554 4.740 -0.043 0.000 0.188 85 N C 1.622 177.242 175.510 0.183 0.000 1.024 85 N CA 1.194 54.197 53.050 -0.077 0.000 0.852 85 N CB 0.148 38.450 38.487 -0.308 0.000 1.003 85 N HN 0.073 nan 8.380 nan 0.000 0.424 86 I N 1.665 122.423 120.570 0.314 0.000 2.315 86 I HA -0.130 4.014 4.170 -0.043 0.000 0.248 86 I C 2.602 178.888 176.117 0.281 0.000 1.117 86 I CA 0.703 62.225 61.300 0.371 0.000 1.404 86 I CB -1.755 36.474 38.000 0.382 0.000 1.071 86 I HN 0.101 nan 8.210 nan 0.000 0.419 87 A N 1.310 124.251 122.820 0.202 0.000 1.877 87 A HA -0.220 4.074 4.320 -0.043 0.000 0.216 87 A C 2.572 180.265 177.584 0.181 0.000 1.186 87 A CA 2.596 54.721 52.037 0.147 0.000 0.620 87 A CB -0.923 18.140 19.000 0.105 0.000 0.822 87 A HN 0.547 nan 8.150 nan 0.000 0.443 88 S N -1.087 114.743 115.700 0.217 0.000 2.383 88 S HA -0.162 4.282 4.470 -0.043 0.000 0.227 88 S C 1.838 176.620 174.600 0.302 0.000 1.026 88 S CA 1.394 59.769 58.200 0.291 0.000 0.981 88 S CB -0.752 62.562 63.200 0.190 0.000 0.818 88 S HN 0.531 nan 8.310 nan 0.000 0.472 89 F N 2.954 122.948 119.950 0.074 0.000 2.069 89 F HA -0.031 4.471 4.527 -0.041 0.000 0.298 89 F C 2.331 178.121 175.800 -0.016 0.000 1.113 89 F CA 1.836 59.842 58.000 0.010 0.000 1.214 89 F CB -0.794 38.206 39.000 0.000 0.000 0.978 89 F HN 0.232 nan 8.300 nan 0.000 0.474 90 E N -0.004 120.125 120.200 -0.119 0.000 2.110 90 E HA -0.260 4.064 4.350 -0.043 0.000 0.193 90 E C 2.235 178.802 176.600 -0.056 0.000 0.988 90 E CA 1.300 57.557 56.400 -0.239 0.000 0.804 90 E CB -0.249 29.449 29.700 -0.005 0.000 0.745 90 E HN 0.412 nan 8.360 nan 0.000 0.458 91 K N 0.928 121.355 120.400 0.046 0.000 2.057 91 K HA -0.189 4.105 4.320 -0.043 0.000 0.207 91 K C 2.257 178.938 176.600 0.135 0.000 1.049 91 K CA 1.076 57.392 56.287 0.049 0.000 0.931 91 K CB 0.068 32.545 32.500 -0.037 0.000 0.714 91 K HN -0.158 nan 8.250 nan 0.000 0.440 92 R N 0.911 121.549 120.500 0.230 0.000 2.092 92 R HA 0.009 4.324 4.340 -0.043 0.000 0.231 92 R C 2.064 178.386 176.300 0.037 0.000 1.119 92 R CA 1.177 57.414 56.100 0.228 0.000 0.970 92 R CB -0.453 29.953 30.300 0.176 0.000 0.864 92 R HN 0.238 nan 8.270 nan 0.000 0.440 93 L N -0.818 120.331 121.223 -0.124 0.000 2.083 93 L HA -0.200 4.114 4.340 -0.043 0.000 0.209 93 L C 2.052 178.951 176.870 0.049 0.000 1.083 93 L CA 1.447 56.176 54.840 -0.185 0.000 0.752 93 L CB -0.557 41.154 42.059 -0.580 0.000 0.899 93 L HN 0.249 nan 8.230 nan 0.000 0.433 94 Y N 1.105 121.402 120.300 -0.004 0.000 2.163 94 Y HA -0.237 4.287 4.550 -0.043 0.000 0.288 94 Y C 2.473 178.375 175.900 0.004 0.000 1.136 94 Y CA 1.575 59.695 58.100 0.032 0.000 1.147 94 Y CB -0.062 38.408 38.460 0.016 0.000 0.987 94 Y HN -0.012 nan 8.280 nan 0.000 0.509 95 K N -0.120 120.321 120.400 0.068 0.000 2.362 95 K HA -0.044 4.250 4.320 -0.043 0.000 0.200 95 K C 1.518 178.096 176.600 -0.038 0.000 1.046 95 K CA 0.995 57.271 56.287 -0.017 0.000 0.952 95 K CB -0.100 32.439 32.500 0.066 0.000 0.753 95 K HN 0.373 nan 8.250 nan 0.000 0.466 96 L N 0.559 121.769 121.223 -0.022 0.000 2.592 96 L HA 0.056 4.370 4.340 -0.043 0.000 0.227 96 L C 0.475 177.323 176.870 -0.036 0.000 1.127 96 L CA -0.127 54.701 54.840 -0.020 0.000 0.884 96 L CB -0.360 41.689 42.059 -0.017 0.000 1.065 96 L HN 0.358 nan 8.230 nan 0.000 0.457 97 N N 1.483 120.136 118.700 -0.078 0.000 2.758 97 N HA -0.201 4.513 4.740 -0.043 0.000 0.248 97 N C -0.333 175.166 175.510 -0.019 0.000 1.076 97 N CA 0.097 53.096 53.050 -0.086 0.000 0.696 97 N CB -0.640 37.799 38.487 -0.079 0.000 0.979 97 N HN 0.308 nan 8.380 nan 0.000 0.550 98 I N 1.549 122.132 120.570 0.022 0.000 2.312 98 I HA 0.179 4.323 4.170 -0.043 0.000 0.290 98 I C 0.109 176.318 176.117 0.153 0.000 1.008 98 I CA -0.682 60.657 61.300 0.066 0.000 1.226 98 I CB 1.010 39.029 38.000 0.031 0.000 1.371 98 I HN 0.066 nan 8.210 nan 0.000 0.468 99 N N 7.499 126.259 118.700 0.100 0.000 2.470 99 N HA 0.256 4.970 4.740 -0.043 0.000 0.268 99 N C -0.940 174.651 175.510 0.136 0.000 1.136 99 N CA 0.069 53.158 53.050 0.066 0.000 0.961 99 N CB 0.978 39.475 38.487 0.017 0.000 1.067 99 N HN 0.499 nan 8.380 nan 0.000 0.468 100 Y N -0.945 119.356 120.300 0.000 0.000 2.625 100 Y HA 0.461 4.985 4.550 -0.043 0.000 0.338 100 Y C -0.963 174.945 175.900 0.012 0.000 1.123 100 Y CA -1.253 56.851 58.100 0.007 0.000 1.046 100 Y CB 1.376 39.822 38.460 -0.024 0.000 1.299 100 Y HN 0.356 nan 8.280 nan 0.000 0.464 101 Q N 3.423 123.303 119.800 0.134 0.000 2.310 101 Q HA 0.505 4.819 4.340 -0.043 0.000 0.270 101 Q C -2.288 173.847 176.000 0.224 0.000 1.025 101 Q CA -0.936 54.904 55.803 0.062 0.000 0.772 101 Q CB 1.932 30.694 28.738 0.041 0.000 1.253 101 Q HN 0.893 nan 8.270 nan 0.000 0.450 102 L N 4.885 126.249 121.223 0.236 0.000 2.333 102 L HA 0.552 4.866 4.340 -0.043 0.000 0.280 102 L C -1.533 175.418 176.870 0.134 0.000 1.004 102 L CA -0.258 54.729 54.840 0.246 0.000 0.820 102 L CB 1.686 43.954 42.059 0.348 0.000 1.247 102 L HN 0.817 nan 8.230 nan 0.000 0.416 103 N N 4.778 123.542 118.700 0.107 0.000 2.408 103 N HA 0.286 5.000 4.740 -0.043 0.000 0.280 103 N C -1.305 174.240 175.510 0.058 0.000 1.002 103 N CA -0.207 52.881 53.050 0.063 0.000 0.907 103 N CB 1.918 40.435 38.487 0.050 0.000 1.161 103 N HN 0.756 nan 8.380 nan 0.000 0.488 104 Q N 2.940 122.761 119.800 0.035 0.000 2.353 104 Q HA 0.506 4.820 4.340 -0.043 0.000 0.268 104 Q C -1.777 174.251 176.000 0.046 0.000 1.045 104 Q CA -0.745 55.079 55.803 0.035 0.000 0.811 104 Q CB 1.718 30.441 28.738 -0.025 0.000 1.305 104 Q HN 0.332 nan 8.270 nan 0.000 0.447 105 V N 4.484 124.480 119.914 0.138 0.000 2.525 105 V HA 0.492 4.586 4.120 -0.043 0.000 0.299 105 V C -1.241 175.094 176.094 0.401 0.000 1.034 105 V CA -0.609 61.790 62.300 0.164 0.000 0.863 105 V CB 1.431 33.299 31.823 0.075 0.000 0.999 105 V HN 0.667 nan 8.190 nan 0.000 0.423 106 F N 3.199 123.166 119.950 0.028 0.000 2.458 106 F HA 0.763 5.265 4.527 -0.041 0.000 0.336 106 F C 0.675 176.480 175.800 0.008 0.000 1.114 106 F CA -0.715 57.309 58.000 0.041 0.000 0.987 106 F CB 2.253 41.297 39.000 0.074 0.000 1.130 106 F HN 0.622 nan 8.300 nan 0.000 0.458 107 T N 0.821 115.417 114.554 0.070 0.000 2.883 107 T HA 0.704 5.028 4.350 -0.043 0.000 0.284 107 T C -0.226 174.451 174.700 -0.038 0.000 1.041 107 T CA -1.165 60.945 62.100 0.017 0.000 1.007 107 T CB 1.713 70.573 68.868 -0.015 0.000 1.220 107 T HN 0.483 nan 8.240 nan 0.000 0.552 108 R N 1.481 121.968 120.500 -0.022 0.000 2.404 108 R HA 0.484 4.798 4.340 -0.043 0.000 0.291 108 R C -2.325 173.943 176.300 -0.053 0.000 1.025 108 R CA -2.106 53.976 56.100 -0.029 0.000 0.991 108 R CB 0.846 31.144 30.300 -0.004 0.000 1.053 108 R HN 0.538 nan 8.270 nan 0.000 0.479 109 P HA -0.143 nan 4.420 nan 0.000 0.271 109 P C -0.514 176.738 177.300 -0.080 0.000 1.218 109 P CA 0.132 63.209 63.100 -0.039 0.000 0.780 109 P CB 0.531 32.270 31.700 0.065 0.000 0.901 110 N N -0.538 118.115 118.700 -0.077 0.000 2.741 110 N HA -0.225 4.489 4.740 -0.043 0.000 0.251 110 N C -0.614 174.858 175.510 -0.064 0.000 1.112 110 N CA 0.453 53.444 53.050 -0.100 0.000 0.750 110 N CB -0.992 37.381 38.487 -0.190 0.000 1.119 110 N HN 0.741 nan 8.380 nan 0.000 0.561 111 A N -0.717 122.079 122.820 -0.040 0.000 2.493 111 A HA 0.521 4.815 4.320 -0.043 0.000 0.300 111 A C -0.689 176.887 177.584 -0.014 0.000 1.152 111 A CA 0.312 52.333 52.037 -0.027 0.000 0.643 111 A CB 0.598 19.582 19.000 -0.026 0.000 1.316 111 A HN 0.261 nan 8.150 nan 0.000 0.469 112 D N -0.605 119.789 120.400 -0.010 0.000 2.723 112 D HA -0.158 4.456 4.640 -0.043 0.000 0.236 112 D C 0.899 177.198 176.300 -0.001 0.000 1.138 112 D CA 1.183 55.180 54.000 -0.005 0.000 0.676 112 D CB -1.377 39.421 40.800 -0.003 0.000 1.069 112 D HN 0.530 nan 8.370 nan 0.000 0.430 113 I N -0.036 120.534 120.570 -0.001 0.000 2.208 113 I HA -0.279 3.865 4.170 -0.043 0.000 0.245 113 I C 2.646 178.766 176.117 0.005 0.000 1.097 113 I CA 1.396 62.702 61.300 0.010 0.000 1.363 113 I CB -0.146 37.853 38.000 -0.003 0.000 1.051 113 I HN 0.101 nan 8.210 nan 0.000 0.413 114 K N 0.701 121.096 120.400 -0.007 0.000 2.002 114 K HA -0.287 4.007 4.320 -0.043 0.000 0.209 114 K C 2.267 178.850 176.600 -0.027 0.000 1.048 114 K CA 1.750 58.027 56.287 -0.016 0.000 0.930 114 K CB -0.090 32.401 32.500 -0.014 0.000 0.714 114 K HN 0.053 nan 8.250 nan 0.000 0.438 115 Q N 1.226 121.012 119.800 -0.023 0.000 2.061 115 Q HA -0.239 4.075 4.340 -0.043 0.000 0.204 115 Q C 2.006 177.972 176.000 -0.057 0.000 0.984 115 Q CA 2.005 57.790 55.803 -0.030 0.000 0.846 115 Q CB -0.252 28.479 28.738 -0.013 0.000 0.902 115 Q HN 0.417 nan 8.270 nan 0.000 0.421 116 Q N -0.920 118.849 119.800 -0.052 0.000 2.061 116 Q HA -0.200 4.114 4.340 -0.043 0.000 0.204 116 Q C 2.140 178.023 176.000 -0.196 0.000 0.984 116 Q CA 1.885 57.627 55.803 -0.101 0.000 0.846 116 Q CB -0.428 28.302 28.738 -0.013 0.000 0.902 116 Q HN 0.453 nan 8.270 nan 0.000 0.421 117 S N -0.250 115.379 115.700 -0.118 0.000 2.356 117 S HA -0.117 4.327 4.470 -0.043 0.000 0.223 117 S C 1.911 176.398 174.600 -0.187 0.000 1.032 117 S CA 1.162 59.265 58.200 -0.160 0.000 1.005 117 S CB -0.293 62.871 63.200 -0.061 0.000 0.867 117 S HN 0.445 nan 8.310 nan 0.000 0.449 118 L N 0.849 122.001 121.223 -0.118 0.000 2.093 118 L HA -0.035 4.279 4.340 -0.043 0.000 0.208 118 L C 2.731 179.534 176.870 -0.112 0.000 1.085 118 L CA 1.231 56.015 54.840 -0.094 0.000 0.755 118 L CB -0.680 41.345 42.059 -0.056 0.000 0.904 118 L HN 0.307 nan 8.230 nan 0.000 0.435 119 S N 0.106 115.727 115.700 -0.132 0.000 2.387 119 S HA -0.052 4.392 4.470 -0.043 0.000 0.226 119 S C 2.007 176.490 174.600 -0.194 0.000 1.026 119 S CA 0.960 59.083 58.200 -0.127 0.000 0.972 119 S CB -0.171 62.966 63.200 -0.105 0.000 0.814 119 S HN 0.276 nan 8.310 nan 0.000 0.477 120 L N 0.737 121.745 121.223 -0.358 0.000 2.056 120 L HA -0.085 4.229 4.340 -0.043 0.000 0.207 120 L C 2.551 179.243 176.870 -0.297 0.000 1.078 120 L CA 0.865 55.368 54.840 -0.561 0.000 0.749 120 L CB -0.445 40.877 42.059 -1.229 0.000 0.901 120 L HN 0.318 nan 8.230 nan 0.000 0.433 121 M N -0.566 118.900 119.600 -0.223 0.000 2.132 121 M HA -0.199 4.256 4.480 -0.043 0.000 0.263 121 M C 2.215 178.526 176.300 0.019 0.000 1.065 121 M CA 1.487 56.781 55.300 -0.011 0.000 1.122 121 M CB -0.987 31.597 32.600 -0.028 0.000 1.365 121 M HN 0.148 nan 8.290 nan 0.000 0.411 122 E N 0.616 120.800 120.200 -0.027 0.000 2.153 122 E HA -0.081 4.244 4.350 -0.043 0.000 0.194 122 E C 1.882 178.487 176.600 0.009 0.000 0.988 122 E CA 1.662 58.056 56.400 -0.009 0.000 0.811 122 E CB -0.189 29.497 29.700 -0.023 0.000 0.746 122 E HN 0.381 nan 8.360 nan 0.000 0.466 123 A N 0.407 123.229 122.820 0.004 0.000 1.902 123 A HA -0.131 4.163 4.320 -0.043 0.000 0.217 123 A C 2.266 179.882 177.584 0.053 0.000 1.181 123 A CA 1.462 53.516 52.037 0.028 0.000 0.623 123 A CB -0.620 18.393 19.000 0.020 0.000 0.818 123 A HN 0.352 nan 8.150 nan 0.000 0.443 124 L N -1.110 120.168 121.223 0.091 0.000 2.179 124 L HA -0.116 4.198 4.340 -0.043 0.000 0.208 124 L C 2.456 179.354 176.870 0.047 0.000 1.096 124 L CA 1.273 56.158 54.840 0.075 0.000 0.779 124 L CB -0.458 41.683 42.059 0.138 0.000 0.922 124 L HN 0.363 nan 8.230 nan 0.000 0.443 125 K N 0.369 120.798 120.400 0.049 0.000 2.097 125 K HA -0.123 4.171 4.320 -0.043 0.000 0.206 125 K C 2.065 178.676 176.600 0.018 0.000 1.049 125 K CA 1.716 58.022 56.287 0.032 0.000 0.933 125 K CB -0.174 32.341 32.500 0.025 0.000 0.717 125 K HN 0.322 nan 8.250 nan 0.000 0.442 126 S N 0.707 116.417 115.700 0.018 0.000 2.603 126 S HA 0.058 4.502 4.470 -0.043 0.000 0.220 126 S C -0.019 174.586 174.600 0.007 0.000 0.967 126 S CA -0.059 58.149 58.200 0.013 0.000 0.920 126 S CB -0.179 63.031 63.200 0.017 0.000 0.773 126 S HN 0.123 nan 8.310 nan 0.000 0.529 127 K N 1.565 121.965 120.400 0.000 0.000 3.257 127 K HA -0.117 4.177 4.320 -0.043 0.000 0.270 127 K C -0.300 176.286 176.600 -0.024 0.000 0.984 127 K CA 0.645 56.920 56.287 -0.019 0.000 0.739 127 K CB -2.615 29.872 32.500 -0.022 0.000 1.351 127 K HN 0.434 nan 8.250 nan 0.000 0.463 128 S N 0.754 116.447 115.700 -0.012 0.000 2.573 128 S HA 0.021 4.465 4.470 -0.043 0.000 0.277 128 S C 1.186 175.742 174.600 -0.072 0.000 1.346 128 S CA -0.628 57.571 58.200 -0.001 0.000 1.034 128 S CB 0.663 63.887 63.200 0.039 0.000 0.879 128 S HN 0.255 nan 8.310 nan 0.000 0.528 129 D N 0.090 120.438 120.400 -0.087 0.000 2.213 129 D HA 0.039 4.653 4.640 -0.043 0.000 0.205 129 D C -0.441 175.444 176.300 -0.691 0.000 0.961 129 D CA 1.341 55.137 54.000 -0.340 0.000 0.853 129 D CB 0.194 40.854 40.800 -0.233 0.000 0.967 129 D HN 0.526 nan 8.370 nan 0.000 0.496 130 Y N -0.054 120.237 120.300 -0.014 0.000 2.421 130 Y HA 0.436 4.960 4.550 -0.044 0.000 0.339 130 Y C -0.387 175.547 175.900 0.056 0.000 0.996 130 Y CA -0.691 57.405 58.100 -0.007 0.000 1.046 130 Y CB 2.318 40.788 38.460 0.016 0.000 1.226 130 Y HN -0.255 nan 8.280 nan 0.000 0.445 131 L N 5.489 126.836 121.223 0.208 0.000 2.325 131 L HA 0.664 4.978 4.340 -0.043 0.000 0.281 131 L C -1.392 175.682 176.870 0.340 0.000 1.004 131 L CA -0.631 54.356 54.840 0.245 0.000 0.823 131 L CB 0.871 43.078 42.059 0.247 0.000 1.236 131 L HN 0.671 nan 8.230 nan 0.000 0.415 132 I N 5.847 126.595 120.570 0.297 0.000 2.389 132 I HA 0.492 4.636 4.170 -0.043 0.000 0.288 132 I C -0.600 175.773 176.117 0.427 0.000 0.999 132 I CA -0.505 60.951 61.300 0.259 0.000 1.129 132 I CB 1.333 39.356 38.000 0.039 0.000 1.288 132 I HN 0.512 nan 8.210 nan 0.000 0.444 133 F N 2.809 122.897 119.950 0.230 0.000 3.090 133 F HA 0.745 5.245 4.527 -0.046 0.000 0.324 133 F C -0.800 175.201 175.800 0.335 0.000 1.189 133 F CA -0.953 57.223 58.000 0.294 0.000 0.907 133 F CB 1.459 40.528 39.000 0.116 0.000 1.445 133 F HN 0.253 nan 8.300 nan 0.000 0.500 134 T N 0.280 115.051 114.554 0.363 0.000 2.887 134 T HA 0.824 5.148 4.350 -0.043 0.000 0.292 134 T C -1.958 172.907 174.700 0.275 0.000 1.087 134 T CA -0.625 61.611 62.100 0.228 0.000 1.009 134 T CB 1.488 70.549 68.868 0.321 0.000 1.203 134 T HN 0.670 nan 8.240 nan 0.000 0.518 135 L N 2.539 123.884 121.223 0.203 0.000 2.438 135 L HA 0.511 4.826 4.340 -0.043 0.000 0.270 135 L C -0.088 176.868 176.870 0.144 0.000 0.972 135 L CA -0.367 54.611 54.840 0.230 0.000 0.831 135 L CB 2.161 44.350 42.059 0.217 0.000 1.273 135 L HN 0.709 nan 8.230 nan 0.000 0.405 136 D N -0.489 120.021 120.400 0.183 0.000 2.448 136 D HA 0.146 4.760 4.640 -0.043 0.000 0.256 136 D C 0.211 176.616 176.300 0.174 0.000 1.108 136 D CA 0.527 54.653 54.000 0.209 0.000 0.848 136 D CB 0.959 41.913 40.800 0.257 0.000 1.281 136 D HN 0.505 nan 8.370 nan 0.000 0.509 137 T N -1.671 112.952 114.554 0.115 0.000 2.883 137 T HA 0.299 4.623 4.350 -0.043 0.000 0.284 137 T C 1.082 175.812 174.700 0.050 0.000 1.041 137 T CA -0.080 62.054 62.100 0.058 0.000 1.007 137 T CB 1.490 70.353 68.868 -0.010 0.000 1.220 137 T HN -0.028 nan 8.240 nan 0.000 0.552 138 T N -1.160 113.406 114.554 0.020 0.000 3.088 138 T HA 0.033 4.357 4.350 -0.043 0.000 0.259 138 T C 1.784 176.494 174.700 0.017 0.000 1.122 138 T CA 0.174 62.293 62.100 0.031 0.000 1.095 138 T CB -0.115 68.760 68.868 0.012 0.000 0.930 138 T HN 0.491 nan 8.240 nan 0.000 0.508 139 R N 1.475 121.922 120.500 -0.088 0.000 2.159 139 R HA -0.236 4.078 4.340 -0.043 0.000 0.252 139 R C 1.198 177.403 176.300 -0.158 0.000 1.144 139 R CA 2.220 58.188 56.100 -0.220 0.000 0.961 139 R CB -0.432 29.582 30.300 -0.477 0.000 0.877 139 R HN 0.669 nan 8.270 nan 0.000 0.444 140 H N -0.918 118.275 119.070 0.204 0.000 2.505 140 H HA 0.249 4.780 4.556 -0.041 0.000 0.289 140 H C 1.334 176.918 175.328 0.427 0.000 1.052 140 H CA -0.592 55.633 56.048 0.295 0.000 1.156 140 H CB 0.531 30.487 29.762 0.324 0.000 1.507 140 H HN 0.131 nan 8.280 nan 0.000 0.548 141 R N 1.138 121.906 120.500 0.447 0.000 2.073 141 R HA -0.080 4.234 4.340 -0.043 0.000 0.234 141 R C 1.503 178.081 176.300 0.464 0.000 1.134 141 R CA 0.954 57.394 56.100 0.567 0.000 0.952 141 R CB -0.157 30.391 30.300 0.414 0.000 0.850 141 R HN 0.367 nan 8.270 nan 0.000 0.433 142 K N 0.014 120.613 120.400 0.332 0.000 2.147 142 K HA -0.123 4.171 4.320 -0.043 0.000 0.205 142 K C 1.958 178.700 176.600 0.237 0.000 1.049 142 K CA 1.051 57.485 56.287 0.245 0.000 0.936 142 K CB -0.256 32.352 32.500 0.181 0.000 0.722 142 K HN 0.046 nan 8.250 nan 0.000 0.446 143 F N 1.566 121.618 119.950 0.169 0.000 2.102 143 F HA -0.220 4.279 4.527 -0.047 0.000 0.298 143 F C 1.901 177.777 175.800 0.126 0.000 1.105 143 F CA 1.114 59.200 58.000 0.142 0.000 1.239 143 F CB -0.365 38.710 39.000 0.125 0.000 0.991 143 F HN -0.296 nan 8.300 nan 0.000 0.474 144 V N 0.864 120.843 119.914 0.109 0.000 2.287 144 V HA -0.325 3.769 4.120 -0.043 0.000 0.248 144 V C 2.287 178.150 176.094 -0.385 0.000 1.053 144 V CA 2.405 64.604 62.300 -0.168 0.000 1.027 144 V CB -0.830 30.850 31.823 -0.239 0.000 0.646 144 V HN 0.370 nan 8.190 nan 0.000 0.447 145 E N -0.777 119.271 120.200 -0.253 0.000 2.085 145 E HA -0.285 4.040 4.350 -0.043 0.000 0.194 145 E C 2.205 178.706 176.600 -0.165 0.000 0.994 145 E CA 1.552 57.815 56.400 -0.229 0.000 0.801 145 E CB -0.355 29.345 29.700 -0.000 0.000 0.743 145 E HN 0.753 nan 8.360 nan 0.000 0.453 146 H N 0.653 119.593 119.070 -0.217 0.000 2.353 146 H HA -0.109 4.420 4.556 -0.045 0.000 0.300 146 H C 2.105 177.266 175.328 -0.278 0.000 1.090 146 H CA 1.498 57.420 56.048 -0.210 0.000 1.327 146 H CB 0.177 29.820 29.762 -0.200 0.000 1.383 146 H HN 0.012 nan 8.280 nan 0.000 0.508 147 V N 1.577 121.163 119.914 -0.546 0.000 2.295 147 V HA -0.278 3.816 4.120 -0.043 0.000 0.246 147 V C 3.011 178.857 176.094 -0.413 0.000 1.049 147 V CA 1.667 63.636 62.300 -0.552 0.000 1.024 147 V CB -0.657 30.862 31.823 -0.507 0.000 0.648 147 V HN 0.348 nan 8.190 nan 0.000 0.447 148 L N -0.113 120.854 121.223 -0.426 0.000 2.017 148 L HA -0.182 4.132 4.340 -0.043 0.000 0.208 148 L C 2.341 179.096 176.870 -0.191 0.000 1.073 148 L CA 1.704 56.260 54.840 -0.474 0.000 0.745 148 L CB -0.725 40.848 42.059 -0.809 0.000 0.894 148 L HN 0.375 nan 8.230 nan 0.000 0.432 149 D N -0.856 119.450 120.400 -0.158 0.000 2.213 149 D HA -0.052 4.562 4.640 -0.043 0.000 0.205 149 D C 1.760 178.017 176.300 -0.072 0.000 0.961 149 D CA 1.229 55.208 54.000 -0.036 0.000 0.853 149 D CB 0.172 40.964 40.800 -0.014 0.000 0.967 149 D HN 0.257 nan 8.370 nan 0.000 0.496 150 S N -0.650 114.939 115.700 -0.185 0.000 2.701 150 S HA 0.130 4.574 4.470 -0.043 0.000 0.242 150 S C 0.748 175.215 174.600 -0.222 0.000 1.025 150 S CA -0.422 57.670 58.200 -0.179 0.000 1.016 150 S CB 0.927 64.037 63.200 -0.151 0.000 0.977 150 S HN 0.312 nan 8.310 nan 0.000 0.546 151 T N -0.459 113.945 114.554 -0.250 0.000 2.864 151 T HA 0.529 4.853 4.350 -0.043 0.000 0.289 151 T C -0.339 174.265 174.700 -0.159 0.000 1.082 151 T CA -0.722 61.249 62.100 -0.215 0.000 1.009 151 T CB 1.269 69.968 68.868 -0.282 0.000 1.234 151 T HN -0.134 nan 8.240 nan 0.000 0.526 152 N N -0.143 118.470 118.700 -0.146 0.000 2.230 152 N HA 0.228 4.943 4.740 -0.043 0.000 0.202 152 N C -0.427 174.967 175.510 -0.194 0.000 1.119 152 N CA -0.105 52.860 53.050 -0.142 0.000 0.851 152 N CB 0.558 38.973 38.487 -0.119 0.000 0.990 152 N HN 0.604 nan 8.380 nan 0.000 0.497 153 T N 1.308 115.743 114.554 -0.199 0.000 2.794 153 T HA 0.181 4.505 4.350 -0.043 0.000 0.296 153 T C 0.289 174.849 174.700 -0.233 0.000 0.949 153 T CA -0.154 61.813 62.100 -0.223 0.000 1.101 153 T CB 0.836 69.610 68.868 -0.157 0.000 0.905 153 T HN -0.022 nan 8.240 nan 0.000 0.516 154 K N 3.070 123.267 120.400 -0.337 0.000 2.174 154 K HA 0.463 4.758 4.320 -0.043 0.000 0.275 154 K C -0.455 176.108 176.600 -0.063 0.000 1.015 154 K CA -0.556 55.566 56.287 -0.274 0.000 0.933 154 K CB 1.090 33.216 32.500 -0.624 0.000 1.025 154 K HN 0.447 nan 8.250 nan 0.000 0.463 155 L N 4.145 125.393 121.223 0.042 0.000 2.322 155 L HA 0.504 4.818 4.340 -0.043 0.000 0.281 155 L C -0.304 176.637 176.870 0.119 0.000 1.014 155 L CA -0.740 54.150 54.840 0.084 0.000 0.815 155 L CB 1.128 43.170 42.059 -0.029 0.000 1.247 155 L HN 0.449 nan 8.230 nan 0.000 0.421 156 I N 4.629 125.260 120.570 0.102 0.000 2.382 156 I HA 0.329 4.473 4.170 -0.043 0.000 0.286 156 I C -0.565 175.491 176.117 -0.101 0.000 1.002 156 I CA -0.386 60.947 61.300 0.055 0.000 1.135 156 I CB 1.691 39.763 38.000 0.120 0.000 1.288 156 I HN 0.388 nan 8.210 nan 0.000 0.448 157 L N 6.276 127.381 121.223 -0.197 0.000 2.264 157 L HA 0.385 4.699 4.340 -0.043 0.000 0.287 157 L C -0.049 176.820 176.870 -0.002 0.000 1.039 157 L CA -0.541 54.167 54.840 -0.220 0.000 0.829 157 L CB 1.105 42.967 42.059 -0.329 0.000 1.211 157 L HN 0.555 nan 8.230 nan 0.000 0.427 158 Q N 2.894 122.766 119.800 0.119 0.000 2.299 158 Q HA 0.138 4.452 4.340 -0.043 0.000 0.246 158 Q C 0.521 176.632 176.000 0.185 0.000 0.935 158 Q CA 0.297 56.206 55.803 0.177 0.000 0.887 158 Q CB 0.754 29.665 28.738 0.289 0.000 1.223 158 Q HN 0.480 nan 8.270 nan 0.000 0.439 159 N N 1.113 119.864 118.700 0.086 0.000 2.776 159 N HA -0.204 4.510 4.740 -0.043 0.000 0.250 159 N C -1.523 174.150 175.510 0.270 0.000 1.112 159 N CA 1.129 54.223 53.050 0.073 0.000 0.733 159 N CB -1.201 37.335 38.487 0.082 0.000 1.097 159 N HN 0.624 nan 8.380 nan 0.000 0.558 160 I N -0.436 120.250 120.570 0.193 0.000 2.610 160 I HA 0.415 4.559 4.170 -0.043 0.000 0.289 160 I C 0.322 176.546 176.117 0.179 0.000 1.163 160 I CA -0.113 61.330 61.300 0.239 0.000 1.044 160 I CB 1.576 39.663 38.000 0.145 0.000 1.251 160 I HN 0.179 nan 8.210 nan 0.000 0.424 161 T N 0.451 115.074 114.554 0.114 0.000 3.231 161 T HA 0.183 4.508 4.350 -0.043 0.000 0.292 161 T C 0.177 174.910 174.700 0.055 0.000 1.001 161 T CA 0.173 62.295 62.100 0.036 0.000 0.920 161 T CB -0.427 68.341 68.868 -0.168 0.000 1.140 161 T HN 0.632 nan 8.240 nan 0.000 0.525 162 T N 0.252 114.810 114.554 0.006 0.000 2.977 162 T HA 0.544 4.869 4.350 -0.043 0.000 0.346 162 T C -3.259 171.352 174.700 -0.148 0.000 1.140 162 T CA -2.230 59.889 62.100 0.032 0.000 1.040 162 T CB 1.031 70.007 68.868 0.181 0.000 1.046 162 T HN -0.134 nan 8.240 nan 0.000 0.494 163 P HA 0.065 nan 4.420 nan 0.000 0.263 163 P C -0.045 177.286 177.300 0.052 0.000 1.175 163 P CA -0.280 62.386 63.100 -0.722 0.000 0.761 163 P CB 0.448 31.624 31.700 -0.874 0.000 0.794 164 V N 5.965 125.931 119.914 0.086 0.000 2.439 164 V HA 0.040 4.134 4.120 -0.043 0.000 0.271 164 V C 1.906 178.016 176.094 0.026 0.000 1.040 164 V CA 0.321 62.529 62.300 -0.153 0.000 1.002 164 V CB 0.257 31.671 31.823 -0.681 0.000 1.000 164 V HN 0.561 nan 8.190 nan 0.000 0.477 165 R N 3.088 123.580 120.500 -0.012 0.000 2.091 165 R HA -0.197 4.117 4.340 -0.043 0.000 0.238 165 R C 2.045 178.402 176.300 0.096 0.000 1.136 165 R CA 1.908 58.081 56.100 0.121 0.000 0.959 165 R CB -0.087 30.116 30.300 -0.162 0.000 0.856 165 R HN 0.933 nan 8.270 nan 0.000 0.437 166 E N -0.347 119.785 120.200 -0.114 0.000 2.396 166 E HA -0.186 4.138 4.350 -0.043 0.000 0.200 166 E C 0.479 177.190 176.600 0.184 0.000 1.023 166 E CA 0.642 57.015 56.400 -0.045 0.000 0.857 166 E CB -0.049 29.543 29.700 -0.181 0.000 0.775 166 E HN 0.437 nan 8.360 nan 0.000 0.525 167 W N 1.530 122.917 121.300 0.145 0.000 3.102 167 W HA 0.233 4.883 4.660 -0.016 0.000 0.401 167 W C 0.470 177.105 176.519 0.194 0.000 1.070 167 W CA -1.217 56.221 57.345 0.154 0.000 1.921 167 W CB 0.147 29.695 29.460 0.148 0.000 1.118 167 W HN 0.047 nan 8.180 nan 0.000 0.647 168 D N 0.590 121.237 120.400 0.412 0.000 2.190 168 D HA -0.173 4.441 4.640 -0.043 0.000 0.200 168 D C 1.869 178.324 176.300 0.257 0.000 0.992 168 D CA 1.377 55.589 54.000 0.353 0.000 0.854 168 D CB 0.227 41.270 40.800 0.405 0.000 0.936 168 D HN 0.050 nan 8.370 nan 0.000 0.462 169 K N -0.419 120.133 120.400 0.253 0.000 2.296 169 K HA -0.017 4.277 4.320 -0.043 0.000 0.200 169 K C 0.567 177.293 176.600 0.211 0.000 1.048 169 K CA 0.382 56.783 56.287 0.191 0.000 0.966 169 K CB 0.135 32.736 32.500 0.168 0.000 0.754 169 K HN 0.402 nan 8.250 nan 0.000 0.466 170 H N 0.608 119.752 119.070 0.123 0.000 3.093 170 H HA 0.117 4.647 4.556 -0.044 0.000 0.311 170 H C -0.797 174.579 175.328 0.080 0.000 1.294 170 H CA -0.333 55.754 56.048 0.065 0.000 1.628 170 H CB 0.628 30.394 29.762 0.008 0.000 1.874 170 H HN -0.135 nan 8.280 nan 0.000 0.574 171 Q N 3.120 123.091 119.800 0.285 0.000 2.260 171 Q HA 0.274 4.588 4.340 -0.043 0.000 0.242 171 Q C -2.231 173.816 176.000 0.079 0.000 0.932 171 Q CA -1.813 54.136 55.803 0.244 0.000 0.891 171 Q CB 1.359 30.287 28.738 0.316 0.000 1.222 171 Q HN 0.532 nan 8.270 nan 0.000 0.453 172 P HA -0.065 nan 4.420 nan 0.000 0.270 172 P C 0.446 177.750 177.300 0.005 0.000 1.227 172 P CA -0.062 62.929 63.100 -0.183 0.000 0.788 172 P CB 0.308 31.738 31.700 -0.450 0.000 0.926 173 F N 2.026 121.926 119.950 -0.084 0.000 2.120 173 F HA -0.031 4.470 4.527 -0.044 0.000 0.300 173 F C 0.543 176.362 175.800 0.031 0.000 1.095 173 F CA 1.582 59.592 58.000 0.016 0.000 1.249 173 F CB -0.127 38.905 39.000 0.054 0.000 0.995 173 F HN 0.158 nan 8.300 nan 0.000 0.480 174 L N -0.695 120.467 121.223 -0.102 0.000 2.565 174 L HA 0.347 4.661 4.340 -0.043 0.000 0.261 174 L C -2.228 174.578 176.870 -0.107 0.000 0.932 174 L CA -0.714 54.028 54.840 -0.165 0.000 0.878 174 L CB 1.183 43.078 42.059 -0.274 0.000 1.333 174 L HN -0.053 nan 8.230 nan 0.000 0.409 175 Y N 4.241 124.514 120.300 -0.045 0.000 2.331 175 Y HA 0.746 5.267 4.550 -0.047 0.000 0.338 175 Y C -0.228 175.668 175.900 -0.007 0.000 0.976 175 Y CA -0.475 57.614 58.100 -0.018 0.000 1.137 175 Y CB 2.034 40.477 38.460 -0.028 0.000 1.172 175 Y HN 0.470 nan 8.280 nan 0.000 0.478 176 V N 3.162 123.153 119.914 0.128 0.000 2.841 176 V HA 0.995 5.090 4.120 -0.043 0.000 0.310 176 V C -0.420 175.674 176.094 0.001 0.000 1.090 176 V CA 0.198 62.542 62.300 0.073 0.000 0.930 176 V CB 1.683 33.538 31.823 0.054 0.000 1.014 176 V HN 0.928 nan 8.190 nan 0.000 0.425 177 G N 4.371 113.085 108.800 -0.143 0.000 2.360 177 G HA2 0.336 4.270 3.960 -0.043 0.000 0.276 177 G HA3 0.336 4.270 3.960 -0.043 0.000 0.276 177 G C -1.955 172.601 174.900 -0.574 0.000 1.256 177 G CA -0.511 44.458 45.100 -0.218 0.000 0.890 177 G HN 0.647 nan 8.290 nan 0.000 0.486 178 F N 1.439 121.189 119.950 -0.334 0.000 2.382 178 F HA 0.421 4.921 4.527 -0.044 0.000 0.361 178 F C 0.143 175.815 175.800 -0.213 0.000 1.109 178 F CA -0.592 57.156 58.000 -0.421 0.000 1.031 178 F CB 1.845 40.505 39.000 -0.567 0.000 1.234 178 F HN 0.432 nan 8.300 nan 0.000 0.445 179 D N 3.072 123.400 120.400 -0.120 0.000 2.662 179 D HA -0.134 4.481 4.640 -0.043 0.000 0.237 179 D C 1.470 177.874 176.300 0.173 0.000 1.154 179 D CA 0.803 54.758 54.000 -0.075 0.000 0.861 179 D CB 0.470 41.185 40.800 -0.142 0.000 1.146 179 D HN 0.456 nan 8.370 nan 0.000 0.518 180 H N 3.412 122.602 119.070 0.200 0.000 2.353 180 H HA -0.144 4.386 4.556 -0.043 0.000 0.300 180 H C 1.941 177.382 175.328 0.188 0.000 1.090 180 H CA 1.437 57.572 56.048 0.146 0.000 1.327 180 H CB -0.354 29.277 29.762 -0.218 0.000 1.383 180 H HN 0.571 nan 8.280 nan 0.000 0.508 181 A N 1.206 124.145 122.820 0.198 0.000 1.902 181 A HA -0.215 4.079 4.320 -0.043 0.000 0.217 181 A C 2.432 180.084 177.584 0.113 0.000 1.181 181 A CA 1.929 54.049 52.037 0.140 0.000 0.623 181 A CB -0.334 18.728 19.000 0.104 0.000 0.818 181 A HN 0.379 nan 8.150 nan 0.000 0.443 182 E N 0.102 120.361 120.200 0.097 0.000 2.031 182 E HA -0.060 4.264 4.350 -0.043 0.000 0.193 182 E C 2.020 178.500 176.600 -0.201 0.000 0.994 182 E CA 1.827 58.239 56.400 0.019 0.000 0.800 182 E CB -0.969 28.802 29.700 0.119 0.000 0.752 182 E HN 0.365 nan 8.360 nan 0.000 0.447 183 G N -0.482 108.046 108.800 -0.453 0.000 2.440 183 G HA2 -0.263 3.671 3.960 -0.043 0.000 0.218 183 G HA3 -0.263 3.671 3.960 -0.043 0.000 0.218 183 G C 1.841 176.510 174.900 -0.384 0.000 1.154 183 G CA 1.104 45.584 45.100 -1.033 0.000 0.767 183 G HN 0.345 nan 8.290 nan 0.000 0.552 184 S N -0.052 115.737 115.700 0.148 0.000 2.406 184 S HA 0.001 4.445 4.470 -0.043 0.000 0.228 184 S C 2.340 177.021 174.600 0.135 0.000 1.020 184 S CA 0.569 58.961 58.200 0.320 0.000 0.965 184 S CB -0.104 63.371 63.200 0.458 0.000 0.798 184 S HN 0.364 nan 8.310 nan 0.000 0.488 185 R N 1.082 121.598 120.500 0.026 0.000 2.092 185 R HA -0.012 4.302 4.340 -0.043 0.000 0.231 185 R C 2.223 178.476 176.300 -0.077 0.000 1.119 185 R CA 1.093 57.171 56.100 -0.036 0.000 0.970 185 R CB -0.196 30.086 30.300 -0.031 0.000 0.864 185 R HN 0.513 nan 8.270 nan 0.000 0.440 186 E N 0.652 120.781 120.200 -0.118 0.000 2.077 186 E HA -0.172 4.152 4.350 -0.043 0.000 0.193 186 E C 2.074 178.620 176.600 -0.089 0.000 0.989 186 E CA 0.974 57.292 56.400 -0.138 0.000 0.800 186 E CB -0.053 29.516 29.700 -0.218 0.000 0.746 186 E HN 0.269 nan 8.360 nan 0.000 0.452 187 L N 0.504 121.711 121.223 -0.026 0.000 2.056 187 L HA -0.167 4.147 4.340 -0.043 0.000 0.207 187 L C 2.577 179.641 176.870 0.323 0.000 1.078 187 L CA 0.936 55.884 54.840 0.181 0.000 0.749 187 L CB -0.413 41.807 42.059 0.269 0.000 0.901 187 L HN 0.144 nan 8.230 nan 0.000 0.433 188 A N -0.531 122.373 122.820 0.140 0.000 1.933 188 A HA -0.205 4.089 4.320 -0.043 0.000 0.218 188 A C 2.347 179.790 177.584 -0.234 0.000 1.175 188 A CA 2.331 54.203 52.037 -0.276 0.000 0.628 188 A CB -0.879 17.776 19.000 -0.574 0.000 0.814 188 A HN 0.386 nan 8.150 nan 0.000 0.444 189 T N -0.555 113.890 114.554 -0.183 0.000 2.746 189 T HA -0.108 4.216 4.350 -0.043 0.000 0.267 189 T C 1.907 176.444 174.700 -0.273 0.000 1.039 189 T CA 1.685 63.658 62.100 -0.212 0.000 1.142 189 T CB -0.192 68.575 68.868 -0.169 0.000 0.866 189 T HN 0.514 nan 8.240 nan 0.000 0.444 190 E N 0.619 120.640 120.200 -0.297 0.000 2.031 190 E HA -0.011 4.313 4.350 -0.043 0.000 0.193 190 E C 1.739 177.718 176.600 -1.035 0.000 0.994 190 E CA 1.093 57.074 56.400 -0.699 0.000 0.800 190 E CB -0.491 28.880 29.700 -0.549 0.000 0.752 190 E HN 0.498 nan 8.360 nan 0.000 0.447 191 F N -0.016 119.624 119.950 -0.516 0.000 2.216 191 F HA -0.050 4.453 4.527 -0.042 0.000 0.300 191 F C 2.265 178.072 175.800 0.012 0.000 1.085 191 F CA 1.324 59.201 58.000 -0.205 0.000 1.326 191 F CB -0.749 38.166 39.000 -0.142 0.000 1.027 191 F HN 0.162 nan 8.300 nan 0.000 0.497 192 G N -0.460 108.334 108.800 -0.010 0.000 2.448 192 G HA2 -0.220 3.714 3.960 -0.043 0.000 0.219 192 G HA3 -0.220 3.714 3.960 -0.043 0.000 0.219 192 G C 1.688 176.580 174.900 -0.013 0.000 1.127 192 G CA 0.605 45.658 45.100 -0.078 0.000 0.766 192 G HN 0.296 nan 8.290 nan 0.000 0.552 193 K N -0.637 119.657 120.400 -0.177 0.000 2.356 193 K HA 0.249 4.544 4.320 -0.043 0.000 0.195 193 K C 1.849 178.467 176.600 0.030 0.000 1.037 193 K CA -0.002 56.213 56.287 -0.119 0.000 1.014 193 K CB 0.029 32.407 32.500 -0.203 0.000 0.815 193 K HN 0.441 nan 8.250 nan 0.000 0.507 194 F N -0.147 119.719 119.950 -0.141 0.000 2.473 194 F HA 0.113 4.615 4.527 -0.042 0.000 0.294 194 F C 0.573 176.004 175.800 -0.615 0.000 1.103 194 F CA -0.138 57.593 58.000 -0.448 0.000 1.442 194 F CB 0.318 38.888 39.000 -0.718 0.000 1.097 194 F HN -0.158 nan 8.300 nan 0.000 0.547 195 F N 0.290 120.408 119.950 0.279 0.000 2.561 195 F HA 0.420 4.922 4.527 -0.043 0.000 0.321 195 F C -2.193 173.766 175.800 0.265 0.000 1.065 195 F CA -2.847 55.281 58.000 0.213 0.000 0.934 195 F CB 0.837 39.893 39.000 0.094 0.000 1.215 195 F HN -0.381 nan 8.300 nan 0.000 0.471 196 P HA 0.120 nan 4.420 nan 0.000 0.276 196 P C -0.984 176.557 177.300 0.400 0.000 1.261 196 P CA -0.615 62.669 63.100 0.306 0.000 0.800 196 P CB 0.776 32.603 31.700 0.213 0.000 1.066 197 K N 0.564 121.148 120.400 0.307 0.000 2.469 197 K HA -0.047 4.247 4.320 -0.043 0.000 0.274 197 K C 0.834 177.623 176.600 0.314 0.000 0.983 197 K CA 0.457 56.897 56.287 0.254 0.000 0.974 197 K CB -0.581 31.968 32.500 0.081 0.000 0.913 197 K HN 0.680 nan 8.250 nan 0.000 0.493 198 H N -1.705 117.588 119.070 0.372 0.000 3.080 198 H HA -0.134 4.396 4.556 -0.043 0.000 0.254 198 H C -0.411 175.080 175.328 0.272 0.000 1.179 198 H CA 0.923 57.150 56.048 0.299 0.000 1.144 198 H CB -1.962 27.930 29.762 0.217 0.000 1.261 198 H HN 0.501 nan 8.280 nan 0.000 0.333 199 T N 1.692 116.351 114.554 0.174 0.000 2.928 199 T HA 0.132 4.456 4.350 -0.043 0.000 0.305 199 T C 0.517 175.256 174.700 0.065 0.000 1.035 199 T CA -0.006 62.053 62.100 -0.068 0.000 1.145 199 T CB 0.366 68.898 68.868 -0.560 0.000 0.963 199 T HN 0.064 nan 8.240 nan 0.000 0.545 200 Y N 3.667 123.872 120.300 -0.159 0.000 2.319 200 Y HA 0.445 4.970 4.550 -0.042 0.000 0.328 200 Y C 0.262 175.976 175.900 -0.310 0.000 1.133 200 Y CA -1.385 56.620 58.100 -0.158 0.000 1.265 200 Y CB 0.193 38.577 38.460 -0.127 0.000 1.218 200 Y HN 0.651 nan 8.280 nan 0.000 0.508 201 Y N -1.506 118.515 120.300 -0.466 0.000 2.670 201 Y HA 0.827 5.351 4.550 -0.044 0.000 0.334 201 Y C -1.187 174.426 175.900 -0.479 0.000 1.185 201 Y CA -1.135 56.492 58.100 -0.790 0.000 1.053 201 Y CB 1.299 38.753 38.460 -1.676 0.000 1.298 201 Y HN 0.346 nan 8.280 nan 0.000 0.459 202 S N 0.635 116.067 115.700 -0.447 0.000 2.599 202 S HA 0.788 5.232 4.470 -0.043 0.000 0.287 202 S C -1.557 172.939 174.600 -0.174 0.000 1.105 202 S CA -0.776 57.199 58.200 -0.375 0.000 0.899 202 S CB 2.125 65.191 63.200 -0.223 0.000 1.100 202 S HN 0.602 nan 8.310 nan 0.000 0.482 203 V N 2.385 122.179 119.914 -0.201 0.000 2.680 203 V HA 0.536 4.630 4.120 -0.043 0.000 0.309 203 V C -1.014 174.933 176.094 -0.245 0.000 1.052 203 V CA -0.645 61.551 62.300 -0.174 0.000 0.908 203 V CB 1.664 33.317 31.823 -0.282 0.000 1.001 203 V HN 0.694 nan 8.190 nan 0.000 0.431 204 L N 4.929 126.033 121.223 -0.199 0.000 2.295 204 L HA 0.519 4.834 4.340 -0.043 0.000 0.281 204 L C -0.617 176.196 176.870 -0.095 0.000 1.018 204 L CA -0.353 54.412 54.840 -0.124 0.000 0.841 204 L CB 0.828 42.843 42.059 -0.073 0.000 1.218 204 L HN 0.573 nan 8.230 nan 0.000 0.424 205 Y N 1.606 121.863 120.300 -0.072 0.000 2.240 205 Y HA 0.142 4.669 4.550 -0.038 0.000 0.341 205 Y C 0.584 176.544 175.900 0.101 0.000 1.326 205 Y CA -0.310 57.757 58.100 -0.055 0.000 1.569 205 Y CB 0.867 39.157 38.460 -0.284 0.000 1.426 205 Y HN 0.383 nan 8.280 nan 0.000 0.587 206 F N 0.099 120.157 119.950 0.179 0.000 2.190 206 F HA 0.268 4.767 4.527 -0.046 0.000 0.286 206 F C 0.487 176.397 175.800 0.183 0.000 1.025 206 F CA -0.850 57.207 58.000 0.095 0.000 1.135 206 F CB 0.047 39.049 39.000 0.003 0.000 1.748 206 F HN 0.460 nan 8.300 nan 0.000 0.542 207 S N -0.165 115.390 115.700 -0.241 0.000 2.624 207 S HA 0.209 4.653 4.470 -0.043 0.000 0.263 207 S C -0.565 174.081 174.600 0.077 0.000 1.287 207 S CA -0.843 57.291 58.200 -0.109 0.000 0.990 207 S CB 0.269 63.287 63.200 -0.304 0.000 0.950 207 S HN 0.509 nan 8.310 nan 0.000 0.561 208 E N 0.495 120.639 120.200 -0.093 0.000 2.415 208 E HA 0.450 4.774 4.350 -0.043 0.000 0.263 208 E C 0.609 177.166 176.600 -0.072 0.000 0.995 208 E CA 0.476 56.714 56.400 -0.270 0.000 0.915 208 E CB 0.201 29.587 29.700 -0.523 0.000 0.951 208 E HN 0.877 nan 8.360 nan 0.000 0.449 209 G N 1.515 110.304 108.800 -0.017 0.000 2.356 209 G HA2 -0.193 3.741 3.960 -0.043 0.000 0.266 209 G HA3 -0.193 3.741 3.960 -0.043 0.000 0.266 209 G C -0.432 174.525 174.900 0.096 0.000 1.312 209 G CA -0.325 44.815 45.100 0.066 0.000 0.922 209 G HN 0.523 nan 8.290 nan 0.000 0.480 210 Y N 0.811 121.107 120.300 -0.005 0.000 2.097 210 Y HA -0.059 4.462 4.550 -0.048 0.000 0.282 210 Y C 2.852 178.633 175.900 -0.199 0.000 1.152 210 Y CA 2.524 60.566 58.100 -0.096 0.000 1.136 210 Y CB -0.100 38.303 38.460 -0.096 0.000 0.975 210 Y HN 0.313 nan 8.280 nan 0.000 0.498 211 I N -0.337 120.070 120.570 -0.272 0.000 2.163 211 I HA -0.329 3.815 4.170 -0.043 0.000 0.243 211 I C 2.480 178.357 176.117 -0.401 0.000 1.085 211 I CA 1.813 62.752 61.300 -0.602 0.000 1.347 211 I CB -1.593 35.993 38.000 -0.691 0.000 1.044 211 I HN 0.241 nan 8.210 nan 0.000 0.408 212 S N 0.563 116.203 115.700 -0.100 0.000 2.368 212 S HA -0.166 4.278 4.470 -0.043 0.000 0.225 212 S C 1.573 176.130 174.600 -0.071 0.000 1.030 212 S CA 1.325 59.524 58.200 -0.000 0.000 0.999 212 S CB -0.188 63.041 63.200 0.049 0.000 0.844 212 S HN 0.436 nan 8.310 nan 0.000 0.459 213 D N 1.082 121.402 120.400 -0.133 0.000 2.084 213 D HA -0.090 4.524 4.640 -0.043 0.000 0.194 213 D C 2.168 178.383 176.300 -0.142 0.000 0.990 213 D CA 1.579 55.513 54.000 -0.109 0.000 0.826 213 D CB -0.645 40.103 40.800 -0.087 0.000 0.971 213 D HN 0.452 nan 8.370 nan 0.000 0.453 214 V N -1.547 118.156 119.914 -0.352 0.000 2.871 214 V HA 0.084 4.179 4.120 -0.043 0.000 0.256 214 V C 1.969 177.972 176.094 -0.151 0.000 1.082 214 V CA 0.930 63.039 62.300 -0.318 0.000 1.105 214 V CB -0.305 31.161 31.823 -0.594 0.000 0.713 214 V HN -0.012 nan 8.190 nan 0.000 0.473 215 R N 0.617 121.010 120.500 -0.178 0.000 2.146 215 R HA 0.272 4.587 4.340 -0.043 0.000 0.206 215 R C 2.399 178.875 176.300 0.292 0.000 1.049 215 R CA 0.940 57.040 56.100 -0.000 0.000 1.029 215 R CB -0.323 29.754 30.300 -0.371 0.000 0.949 215 R HN 0.568 nan 8.270 nan 0.000 0.471 216 G N 0.991 109.961 108.800 0.283 0.000 2.439 216 G HA2 -0.170 3.764 3.960 -0.043 0.000 0.212 216 G HA3 -0.170 3.764 3.960 -0.043 0.000 0.212 216 G C 0.861 176.004 174.900 0.405 0.000 1.199 216 G CA 0.441 45.835 45.100 0.490 0.000 0.807 216 G HN 0.114 nan 8.290 nan 0.000 0.537 217 D N 0.418 121.005 120.400 0.311 0.000 2.219 217 D HA -0.044 4.570 4.640 -0.043 0.000 0.205 217 D C 2.560 178.962 176.300 0.171 0.000 0.970 217 D CA 1.031 55.167 54.000 0.227 0.000 0.851 217 D CB -0.239 40.647 40.800 0.143 0.000 0.943 217 D HN 0.194 nan 8.370 nan 0.000 0.488 218 T N 0.466 115.107 114.554 0.146 0.000 2.737 218 T HA -0.120 4.204 4.350 -0.043 0.000 0.265 218 T C 1.676 176.442 174.700 0.110 0.000 1.038 218 T CA 0.521 62.689 62.100 0.114 0.000 1.144 218 T CB -0.362 68.569 68.868 0.105 0.000 0.866 218 T HN 0.128 nan 8.240 nan 0.000 0.434 219 F N 1.533 121.448 119.950 -0.059 0.000 2.102 219 F HA -0.024 4.476 4.527 -0.045 0.000 0.298 219 F C 1.995 177.682 175.800 -0.188 0.000 1.105 219 F CA 1.097 58.935 58.000 -0.270 0.000 1.239 219 F CB -0.376 38.152 39.000 -0.787 0.000 0.991 219 F HN 0.061 nan 8.300 nan 0.000 0.474 220 I N -0.319 120.342 120.570 0.150 0.000 2.163 220 I HA -0.381 3.763 4.170 -0.043 0.000 0.243 220 I C 2.672 178.808 176.117 0.032 0.000 1.085 220 I CA 1.846 63.245 61.300 0.165 0.000 1.347 220 I CB -0.908 37.245 38.000 0.255 0.000 1.044 220 I HN 0.318 nan 8.210 nan 0.000 0.408 221 H N 0.987 120.036 119.070 -0.036 0.000 2.290 221 H HA -0.248 4.285 4.556 -0.039 0.000 0.298 221 H C 2.267 177.508 175.328 -0.146 0.000 1.087 221 H CA 2.280 58.291 56.048 -0.062 0.000 1.291 221 H CB 0.034 29.775 29.762 -0.034 0.000 1.369 221 H HN 0.414 nan 8.280 nan 0.000 0.492 222 Q N 0.232 119.900 119.800 -0.221 0.000 2.050 222 Q HA -0.103 4.211 4.340 -0.043 0.000 0.202 222 Q C 2.562 178.272 176.000 -0.483 0.000 0.980 222 Q CA 1.617 57.212 55.803 -0.348 0.000 0.840 222 Q CB 0.058 28.620 28.738 -0.293 0.000 0.898 222 Q HN 0.292 nan 8.270 nan 0.000 0.424 223 V N 1.559 121.102 119.914 -0.617 0.000 2.332 223 V HA -0.302 3.793 4.120 -0.043 0.000 0.248 223 V C 1.714 177.482 176.094 -0.543 0.000 1.055 223 V CA 2.227 64.068 62.300 -0.765 0.000 1.038 223 V CB -0.605 30.670 31.823 -0.913 0.000 0.651 223 V HN 0.475 nan 8.190 nan 0.000 0.450 224 N N -0.731 117.789 118.700 -0.300 0.000 2.216 224 N HA -0.142 4.572 4.740 -0.043 0.000 0.183 224 N C 2.081 177.448 175.510 -0.237 0.000 1.017 224 N CA 0.700 53.651 53.050 -0.164 0.000 0.861 224 N CB -0.117 38.334 38.487 -0.060 0.000 0.986 224 N HN 0.276 nan 8.380 nan 0.000 0.428 225 R N 1.314 121.614 120.500 -0.334 0.000 2.119 225 R HA -0.053 4.261 4.340 -0.043 0.000 0.222 225 R C 0.287 176.420 176.300 -0.279 0.000 1.088 225 R CA 1.301 57.208 56.100 -0.322 0.000 0.984 225 R CB 0.107 30.125 30.300 -0.471 0.000 0.884 225 R HN 0.194 nan 8.270 nan 0.000 0.447 226 D N -0.456 119.743 120.400 -0.335 0.000 2.338 226 D HA 0.054 4.668 4.640 -0.043 0.000 0.208 226 D C 0.561 176.664 176.300 -0.328 0.000 0.997 226 D CA 0.538 54.357 54.000 -0.302 0.000 0.880 226 D CB 0.222 40.836 40.800 -0.310 0.000 0.980 226 D HN 0.323 nan 8.370 nan 0.000 0.509 227 N N 0.603 119.026 118.700 -0.461 0.000 2.160 227 N HA 0.001 4.715 4.740 -0.043 0.000 0.226 227 N C -0.386 174.944 175.510 -0.300 0.000 1.256 227 N CA -0.167 52.605 53.050 -0.464 0.000 0.890 227 N CB 0.934 38.837 38.487 -0.972 0.000 1.116 227 N HN -0.118 nan 8.380 nan 0.000 0.517 228 N N 1.249 119.784 118.700 -0.275 0.000 2.710 228 N HA -0.183 4.531 4.740 -0.043 0.000 0.249 228 N C -0.474 175.049 175.510 0.022 0.000 1.059 228 N CA 0.771 53.695 53.050 -0.209 0.000 0.720 228 N CB -1.785 36.413 38.487 -0.481 0.000 0.983 228 N HN 0.452 nan 8.380 nan 0.000 0.544 229 F N 0.726 120.639 119.950 -0.063 0.000 2.545 229 F HA 0.017 4.518 4.527 -0.043 0.000 0.348 229 F C 1.343 177.251 175.800 0.181 0.000 1.163 229 F CA -0.230 57.827 58.000 0.094 0.000 1.331 229 F CB 0.568 39.587 39.000 0.032 0.000 1.138 229 F HN -0.146 nan 8.300 nan 0.000 0.602 230 E N 3.322 123.733 120.200 0.351 0.000 2.102 230 E HA 0.168 4.492 4.350 -0.043 0.000 0.263 230 E C -0.862 175.567 176.600 -0.284 0.000 0.894 230 E CA -0.918 55.486 56.400 0.007 0.000 0.746 230 E CB 1.809 31.369 29.700 -0.233 0.000 1.129 230 E HN 0.324 nan 8.360 nan 0.000 0.416 231 L N 3.643 124.631 121.223 -0.391 0.000 2.477 231 L HA -0.017 4.298 4.340 -0.043 0.000 0.272 231 L C 1.062 177.537 176.870 -0.658 0.000 1.157 231 L CA 0.603 54.922 54.840 -0.869 0.000 0.889 231 L CB 0.541 42.244 42.059 -0.594 0.000 1.158 231 L HN 0.292 nan 8.230 nan 0.000 0.473 232 Q N 2.647 122.004 119.800 -0.739 0.000 2.339 232 Q HA 0.221 4.535 4.340 -0.043 0.000 0.205 232 Q C 0.080 175.596 176.000 -0.806 0.000 0.925 232 Q CA 0.840 56.195 55.803 -0.747 0.000 0.898 232 Q CB 0.216 28.536 28.738 -0.697 0.000 1.013 232 Q HN 0.822 nan 8.270 nan 0.000 0.504 233 S N -1.526 113.849 115.700 -0.542 0.000 2.578 233 S HA 0.757 5.201 4.470 -0.043 0.000 0.272 233 S C -1.680 172.796 174.600 -0.206 0.000 1.145 233 S CA -0.520 57.515 58.200 -0.275 0.000 0.835 233 S CB 1.635 64.863 63.200 0.047 0.000 1.104 233 S HN 0.122 nan 8.310 nan 0.000 0.458 234 A N 1.612 124.333 122.820 -0.165 0.000 2.530 234 A HA 0.681 4.975 4.320 -0.043 0.000 0.279 234 A C -1.858 175.622 177.584 -0.173 0.000 1.109 234 A CA -0.532 51.341 52.037 -0.274 0.000 0.763 234 A CB 0.437 19.194 19.000 -0.405 0.000 1.257 234 A HN 0.726 nan 8.150 nan 0.000 0.424 235 Y N 0.997 121.160 120.300 -0.229 0.000 2.330 235 Y HA 0.507 5.032 4.550 -0.042 0.000 0.336 235 Y C 0.018 175.910 175.900 -0.012 0.000 1.036 235 Y CA -0.539 57.521 58.100 -0.066 0.000 1.125 235 Y CB 0.886 39.326 38.460 -0.034 0.000 1.194 235 Y HN 0.629 nan 8.280 nan 0.000 0.469 236 Y N 1.325 121.814 120.300 0.314 0.000 2.301 236 Y HA 0.385 4.910 4.550 -0.042 0.000 0.328 236 Y C 1.011 177.007 175.900 0.160 0.000 1.242 236 Y CA -0.035 58.212 58.100 0.245 0.000 1.323 236 Y CB 1.143 39.663 38.460 0.099 0.000 1.266 236 Y HN 0.651 nan 8.280 nan 0.000 0.527 237 T N -2.134 112.569 114.554 0.249 0.000 2.773 237 T HA 0.435 4.759 4.350 -0.043 0.000 0.278 237 T C 0.015 174.721 174.700 0.010 0.000 1.011 237 T CA -1.155 61.013 62.100 0.114 0.000 1.014 237 T CB 1.551 70.465 68.868 0.076 0.000 1.293 237 T HN 0.559 nan 8.240 nan 0.000 0.554 238 K N 0.336 120.715 120.400 -0.035 0.000 2.437 238 K HA 0.512 4.807 4.320 -0.043 0.000 0.205 238 K C 0.981 177.462 176.600 -0.198 0.000 1.026 238 K CA 0.301 56.528 56.287 -0.099 0.000 1.153 238 K CB 0.189 32.663 32.500 -0.044 0.000 0.863 238 K HN 0.855 nan 8.250 nan 0.000 0.502 239 A N 1.106 123.763 122.820 -0.271 0.000 2.979 239 A HA -0.200 4.094 4.320 -0.043 0.000 0.260 239 A C 0.661 178.198 177.584 -0.077 0.000 1.282 239 A CA 1.633 53.444 52.037 -0.378 0.000 0.971 239 A CB -2.521 15.923 19.000 -0.926 0.000 1.124 239 A HN 0.494 nan 8.150 nan 0.000 0.826 240 T N -4.042 110.498 114.554 -0.024 0.000 2.949 240 T HA 0.676 5.000 4.350 -0.043 0.000 0.287 240 T C 0.725 175.460 174.700 0.060 0.000 1.034 240 T CA 0.025 62.143 62.100 0.030 0.000 1.018 240 T CB 1.799 70.678 68.868 0.019 0.000 1.135 240 T HN 0.407 nan 8.240 nan 0.000 0.532 241 K N -0.133 120.307 120.400 0.068 0.000 2.057 241 K HA -0.172 4.122 4.320 -0.043 0.000 0.206 241 K C 2.259 178.913 176.600 0.090 0.000 1.050 241 K CA 1.416 57.748 56.287 0.076 0.000 0.935 241 K CB -0.217 32.317 32.500 0.058 0.000 0.715 241 K HN 0.618 nan 8.250 nan 0.000 0.439 242 Q N 0.611 120.454 119.800 0.071 0.000 2.084 242 Q HA -0.133 4.181 4.340 -0.043 0.000 0.202 242 Q C 2.024 178.115 176.000 0.152 0.000 0.978 242 Q CA 2.147 58.011 55.803 0.102 0.000 0.844 242 Q CB -0.514 28.261 28.738 0.062 0.000 0.898 242 Q HN 0.271 nan 8.270 nan 0.000 0.426 243 S N -1.157 114.599 115.700 0.092 0.000 2.383 243 S HA -0.056 4.388 4.470 -0.043 0.000 0.227 243 S C 1.828 176.471 174.600 0.071 0.000 1.026 243 S CA 1.235 59.478 58.200 0.073 0.000 0.981 243 S CB -0.736 62.488 63.200 0.040 0.000 0.818 243 S HN 0.645 nan 8.310 nan 0.000 0.472 244 G N -0.364 108.487 108.800 0.084 0.000 2.422 244 G HA2 -0.202 3.732 3.960 -0.043 0.000 0.218 244 G HA3 -0.202 3.732 3.960 -0.043 0.000 0.218 244 G C 1.274 176.215 174.900 0.068 0.000 1.146 244 G CA 0.978 46.118 45.100 0.067 0.000 0.769 244 G HN 0.638 nan 8.290 nan 0.000 0.547 245 Y N 1.959 122.254 120.300 -0.008 0.000 2.114 245 Y HA -0.134 4.390 4.550 -0.043 0.000 0.284 245 Y C 2.415 178.295 175.900 -0.033 0.000 1.143 245 Y CA 2.051 60.142 58.100 -0.015 0.000 1.135 245 Y CB -0.238 38.221 38.460 -0.003 0.000 0.980 245 Y HN 0.173 nan 8.280 nan 0.000 0.499 246 D N 0.401 120.755 120.400 -0.076 0.000 2.123 246 D HA -0.204 4.410 4.640 -0.043 0.000 0.196 246 D C 2.289 178.464 176.300 -0.210 0.000 0.992 246 D CA 1.678 55.569 54.000 -0.181 0.000 0.833 246 D CB -0.657 40.143 40.800 -0.001 0.000 0.954 246 D HN 0.513 nan 8.370 nan 0.000 0.455 247 A N 1.010 123.741 122.820 -0.150 0.000 1.930 247 A HA -0.001 4.293 4.320 -0.043 0.000 0.217 247 A C 2.321 179.654 177.584 -0.420 0.000 1.175 247 A CA 2.070 53.957 52.037 -0.250 0.000 0.627 247 A CB -0.612 18.321 19.000 -0.112 0.000 0.815 247 A HN 0.236 nan 8.150 nan 0.000 0.443 248 A N -0.082 122.567 122.820 -0.284 0.000 1.902 248 A HA -0.153 4.141 4.320 -0.043 0.000 0.217 248 A C 2.115 179.527 177.584 -0.286 0.000 1.181 248 A CA 1.782 53.664 52.037 -0.258 0.000 0.623 248 A CB -0.406 18.507 19.000 -0.145 0.000 0.818 248 A HN 0.536 nan 8.150 nan 0.000 0.443 249 K N -0.346 119.853 120.400 -0.334 0.000 2.057 249 K HA -0.041 4.253 4.320 -0.043 0.000 0.207 249 K C 2.340 178.793 176.600 -0.245 0.000 1.049 249 K CA 1.089 57.196 56.287 -0.301 0.000 0.931 249 K CB -0.314 31.943 32.500 -0.405 0.000 0.714 249 K HN 0.436 nan 8.250 nan 0.000 0.440 250 A N 0.925 123.575 122.820 -0.282 0.000 1.877 250 A HA -0.190 4.105 4.320 -0.043 0.000 0.216 250 A C 2.238 179.668 177.584 -0.257 0.000 1.186 250 A CA 2.048 53.954 52.037 -0.219 0.000 0.620 250 A CB -0.766 18.133 19.000 -0.169 0.000 0.822 250 A HN 0.279 nan 8.150 nan 0.000 0.443 251 S N -0.445 114.933 115.700 -0.537 0.000 2.356 251 S HA -0.104 4.340 4.470 -0.043 0.000 0.223 251 S C 1.892 176.436 174.600 -0.094 0.000 1.032 251 S CA 1.552 59.528 58.200 -0.375 0.000 1.005 251 S CB -0.476 62.409 63.200 -0.525 0.000 0.867 251 S HN 0.472 nan 8.310 nan 0.000 0.449 252 L N 0.891 122.036 121.223 -0.131 0.000 2.291 252 L HA 0.045 4.359 4.340 -0.043 0.000 0.214 252 L C 2.811 179.644 176.870 -0.061 0.000 1.120 252 L CA 0.850 55.651 54.840 -0.066 0.000 0.799 252 L CB -0.544 41.470 42.059 -0.074 0.000 0.925 252 L HN 0.406 nan 8.230 nan 0.000 0.446 253 A N -0.044 122.724 122.820 -0.087 0.000 1.930 253 A HA -0.158 4.136 4.320 -0.043 0.000 0.217 253 A C 2.184 179.709 177.584 -0.098 0.000 1.175 253 A CA 1.462 53.452 52.037 -0.079 0.000 0.627 253 A CB -0.140 18.814 19.000 -0.077 0.000 0.815 253 A HN 0.170 nan 8.150 nan 0.000 0.443 254 K N -0.663 119.654 120.400 -0.138 0.000 2.323 254 K HA 0.121 4.415 4.320 -0.043 0.000 0.197 254 K C -0.124 176.144 176.600 -0.552 0.000 1.043 254 K CA 0.617 56.715 56.287 -0.314 0.000 0.997 254 K CB 0.275 32.576 32.500 -0.331 0.000 0.807 254 K HN 0.552 nan 8.250 nan 0.000 0.497 255 H N -0.282 118.784 119.070 -0.006 0.000 2.490 255 H HA 0.169 4.699 4.556 -0.043 0.000 0.230 255 H C -2.156 173.164 175.328 -0.013 0.000 1.417 255 H CA -1.516 54.530 56.048 -0.004 0.000 1.449 255 H CB 1.077 30.828 29.762 -0.018 0.000 1.649 255 H HN -0.002 nan 8.280 nan 0.000 0.519 256 P HA -0.076 nan 4.420 nan 0.000 0.229 256 P C 0.396 177.720 177.300 0.041 0.000 1.160 256 P CA 0.621 63.740 63.100 0.031 0.000 0.777 256 P CB 0.262 31.965 31.700 0.005 0.000 0.814 257 D N 0.969 121.412 120.400 0.072 0.000 2.994 257 D HA 0.137 4.751 4.640 -0.043 0.000 0.240 257 D C 0.345 176.690 176.300 0.076 0.000 1.195 257 D CA -0.817 53.212 54.000 0.048 0.000 0.957 257 D CB -0.652 40.168 40.800 0.033 0.000 1.105 257 D HN 0.043 nan 8.370 nan 0.000 0.477 258 V N -3.074 116.862 119.914 0.038 0.000 2.864 258 V HA 0.480 4.574 4.120 -0.043 0.000 0.314 258 V C 0.089 176.164 176.094 -0.032 0.000 1.073 258 V CA -0.825 61.472 62.300 -0.006 0.000 0.956 258 V CB 2.428 34.211 31.823 -0.067 0.000 1.023 258 V HN -0.137 nan 8.190 nan 0.000 0.435 259 D N 1.488 121.827 120.400 -0.102 0.000 2.392 259 D HA 0.263 4.877 4.640 -0.043 0.000 0.206 259 D C -0.020 176.317 176.300 0.062 0.000 1.046 259 D CA 1.278 55.253 54.000 -0.042 0.000 0.865 259 D CB 0.721 41.442 40.800 -0.131 0.000 0.969 259 D HN 0.691 nan 8.370 nan 0.000 0.509 260 F N -0.956 118.929 119.950 -0.108 0.000 2.719 260 F HA 0.538 5.039 4.527 -0.044 0.000 0.309 260 F C -1.980 173.881 175.800 0.103 0.000 1.138 260 F CA -1.378 56.658 58.000 0.060 0.000 0.943 260 F CB 1.004 40.106 39.000 0.169 0.000 1.304 260 F HN -0.371 nan 8.300 nan 0.000 0.445 261 I N 2.717 123.513 120.570 0.378 0.000 2.466 261 I HA 0.283 4.427 4.170 -0.043 0.000 0.289 261 I C -1.666 174.628 176.117 0.294 0.000 1.026 261 I CA -0.987 60.428 61.300 0.193 0.000 1.078 261 I CB 2.096 40.145 38.000 0.082 0.000 1.249 261 I HN 0.738 nan 8.210 nan 0.000 0.429 262 Y N 6.831 127.147 120.300 0.027 0.000 2.341 262 Y HA 0.705 5.228 4.550 -0.045 0.000 0.340 262 Y C -0.177 175.624 175.900 -0.166 0.000 0.997 262 Y CA -0.778 57.172 58.100 -0.251 0.000 1.149 262 Y CB 1.092 39.120 38.460 -0.719 0.000 1.171 262 Y HN 0.588 nan 8.280 nan 0.000 0.494 263 A N 4.402 126.862 122.820 -0.600 0.000 2.312 263 A HA 0.443 4.737 4.320 -0.043 0.000 0.326 263 A C 0.059 177.262 177.584 -0.634 0.000 1.172 263 A CA -0.627 51.151 52.037 -0.432 0.000 0.821 263 A CB 0.402 19.311 19.000 -0.151 0.000 1.166 263 A HN 1.017 nan 8.150 nan 0.000 0.493 264 C N 1.358 120.436 119.300 -0.371 0.000 2.697 264 C HA 0.418 4.852 4.460 -0.043 0.000 0.267 264 C C 1.145 175.956 174.990 -0.299 0.000 1.278 264 C CA 0.582 59.395 59.018 -0.341 0.000 1.708 264 C CB -2.113 25.543 27.740 -0.139 0.000 1.860 264 C HN 0.932 nan 8.230 nan 0.000 0.589 265 S N -2.514 113.142 115.700 -0.073 0.000 2.567 265 S HA 0.286 4.730 4.470 -0.043 0.000 0.270 265 S C 0.208 174.880 174.600 0.120 0.000 1.152 265 S CA -0.134 58.071 58.200 0.008 0.000 0.835 265 S CB 0.771 64.029 63.200 0.097 0.000 1.115 265 S HN 0.051 nan 8.310 nan 0.000 0.459 266 T N 1.716 116.361 114.554 0.151 0.000 2.580 266 T HA -0.132 4.193 4.350 -0.043 0.000 0.265 266 T C 0.981 175.765 174.700 0.141 0.000 1.063 266 T CA 2.441 64.634 62.100 0.155 0.000 1.170 266 T CB -0.934 68.033 68.868 0.165 0.000 0.863 266 T HN 0.772 nan 8.240 nan 0.000 0.418 267 D N 0.530 121.026 120.400 0.160 0.000 2.123 267 D HA -0.070 4.544 4.640 -0.043 0.000 0.196 267 D C 2.187 178.558 176.300 0.118 0.000 0.992 267 D CA 0.581 54.663 54.000 0.137 0.000 0.833 267 D CB -0.648 40.240 40.800 0.146 0.000 0.954 267 D HN 0.169 nan 8.370 nan 0.000 0.455 268 V N 0.898 120.890 119.914 0.129 0.000 2.343 268 V HA -0.238 3.856 4.120 -0.043 0.000 0.247 268 V C 2.411 178.552 176.094 0.078 0.000 1.051 268 V CA 1.817 64.177 62.300 0.101 0.000 1.036 268 V CB -0.796 31.093 31.823 0.110 0.000 0.654 268 V HN 0.237 nan 8.190 nan 0.000 0.451 269 A N -0.313 122.552 122.820 0.075 0.000 1.902 269 A HA -0.149 4.145 4.320 -0.043 0.000 0.217 269 A C 2.184 179.816 177.584 0.078 0.000 1.181 269 A CA 1.711 53.787 52.037 0.064 0.000 0.623 269 A CB -0.529 18.511 19.000 0.068 0.000 0.818 269 A HN 0.517 nan 8.150 nan 0.000 0.443 270 L N -0.817 120.457 121.223 0.085 0.000 2.141 270 L HA -0.096 4.218 4.340 -0.043 0.000 0.209 270 L C 2.741 179.662 176.870 0.084 0.000 1.094 270 L CA 0.895 55.783 54.840 0.080 0.000 0.763 270 L CB -0.666 41.439 42.059 0.077 0.000 0.908 270 L HN 0.497 nan 8.230 nan 0.000 0.437 271 G N -0.428 108.430 108.800 0.097 0.000 2.394 271 G HA2 -0.176 3.758 3.960 -0.043 0.000 0.215 271 G HA3 -0.176 3.758 3.960 -0.043 0.000 0.215 271 G C 1.797 176.799 174.900 0.170 0.000 1.165 271 G CA 0.684 45.864 45.100 0.135 0.000 0.784 271 G HN 0.433 nan 8.290 nan 0.000 0.535 272 A N 0.288 123.173 122.820 0.109 0.000 1.933 272 A HA 0.066 4.360 4.320 -0.043 0.000 0.218 272 A C 2.590 180.231 177.584 0.095 0.000 1.175 272 A CA 1.733 53.817 52.037 0.078 0.000 0.628 272 A CB -0.642 18.384 19.000 0.043 0.000 0.814 272 A HN 0.237 nan 8.150 nan 0.000 0.444 273 V N 0.755 120.726 119.914 0.094 0.000 2.282 273 V HA -0.299 3.796 4.120 -0.043 0.000 0.249 273 V C 2.225 178.378 176.094 0.098 0.000 1.057 273 V CA 2.467 64.820 62.300 0.087 0.000 1.032 273 V CB -0.831 31.037 31.823 0.075 0.000 0.645 273 V HN 0.520 nan 8.190 nan 0.000 0.447 274 D N 0.140 120.611 120.400 0.117 0.000 2.149 274 D HA -0.139 4.475 4.640 -0.043 0.000 0.198 274 D C 2.195 178.630 176.300 0.226 0.000 0.990 274 D CA 1.649 55.726 54.000 0.128 0.000 0.839 274 D CB -0.370 40.466 40.800 0.060 0.000 0.948 274 D HN 0.463 nan 8.370 nan 0.000 0.460 275 A N 0.675 123.671 122.820 0.294 0.000 1.877 275 A HA -0.118 4.176 4.320 -0.043 0.000 0.216 275 A C 2.403 180.037 177.584 0.084 0.000 1.186 275 A CA 0.892 53.037 52.037 0.179 0.000 0.620 275 A CB -0.805 18.184 19.000 -0.019 0.000 0.822 275 A HN 0.210 nan 8.150 nan 0.000 0.443 276 L N -0.793 120.473 121.223 0.070 0.000 2.079 276 L HA -0.226 4.089 4.340 -0.043 0.000 0.210 276 L C 3.095 179.999 176.870 0.057 0.000 1.081 276 L CA 1.080 55.952 54.840 0.053 0.000 0.752 276 L CB -0.599 41.496 42.059 0.061 0.000 0.896 276 L HN 0.469 nan 8.230 nan 0.000 0.433 277 A N -0.166 122.695 122.820 0.070 0.000 1.873 277 A HA -0.256 4.038 4.320 -0.043 0.000 0.215 277 A C 2.280 179.899 177.584 0.059 0.000 1.186 277 A CA 1.810 53.883 52.037 0.059 0.000 0.616 277 A CB -0.510 18.525 19.000 0.057 0.000 0.823 277 A HN 0.470 nan 8.150 nan 0.000 0.442 278 E N -0.140 120.111 120.200 0.084 0.000 2.077 278 E HA -0.136 4.188 4.350 -0.043 0.000 0.193 278 E C 1.635 178.267 176.600 0.053 0.000 0.989 278 E CA 1.061 57.511 56.400 0.084 0.000 0.800 278 E CB -0.180 29.610 29.700 0.150 0.000 0.746 278 E HN 0.614 nan 8.360 nan 0.000 0.452 279 L N -0.240 121.007 121.223 0.041 0.000 2.599 279 L HA 0.140 4.455 4.340 -0.043 0.000 0.230 279 L C 1.287 178.169 176.870 0.020 0.000 1.141 279 L CA 0.358 55.209 54.840 0.018 0.000 0.877 279 L CB -0.088 41.971 42.059 -0.000 0.000 1.009 279 L HN 0.395 nan 8.230 nan 0.000 0.447 280 G N 1.071 109.887 108.800 0.028 0.000 2.273 280 G HA2 -0.284 3.650 3.960 -0.043 0.000 0.280 280 G HA3 -0.284 3.650 3.960 -0.043 0.000 0.280 280 G C 0.384 175.299 174.900 0.025 0.000 1.047 280 G CA -0.057 45.059 45.100 0.025 0.000 0.869 280 G HN 0.255 nan 8.290 nan 0.000 0.502 281 R N -0.302 120.216 120.500 0.030 0.000 3.130 281 R HA 0.296 4.610 4.340 -0.043 0.000 0.348 281 R C 1.087 177.416 176.300 0.047 0.000 1.241 281 R CA -0.365 55.755 56.100 0.034 0.000 1.141 281 R CB 0.351 30.668 30.300 0.029 0.000 1.453 281 R HN 0.420 nan 8.270 nan 0.000 0.590 282 E N 0.709 120.936 120.200 0.045 0.000 2.401 282 E HA -0.164 4.160 4.350 -0.043 0.000 0.199 282 E C 1.315 177.952 176.600 0.060 0.000 1.023 282 E CA 1.165 57.595 56.400 0.050 0.000 0.859 282 E CB 0.087 29.810 29.700 0.037 0.000 0.780 282 E HN 0.421 nan 8.360 nan 0.000 0.523 283 D N 0.366 120.803 120.400 0.061 0.000 2.219 283 D HA -0.162 4.452 4.640 -0.043 0.000 0.205 283 D C 0.614 176.987 176.300 0.122 0.000 0.970 283 D CA 0.400 54.446 54.000 0.077 0.000 0.851 283 D CB -0.061 40.779 40.800 0.066 0.000 0.943 283 D HN 0.225 nan 8.370 nan 0.000 0.488 284 I N 1.343 121.985 120.570 0.120 0.000 2.452 284 I HA 0.036 4.180 4.170 -0.043 0.000 0.287 284 I C 0.862 177.107 176.117 0.214 0.000 1.079 284 I CA -0.381 61.018 61.300 0.165 0.000 1.387 284 I CB 0.959 39.029 38.000 0.118 0.000 1.404 284 I HN -0.038 nan 8.210 nan 0.000 0.522 285 M N 7.206 127.006 119.600 0.333 0.000 2.233 285 M HA 0.380 4.834 4.480 -0.043 0.000 0.350 285 M C -0.926 175.619 176.300 0.408 0.000 1.176 285 M CA 0.067 55.584 55.300 0.360 0.000 1.150 285 M CB 0.994 33.889 32.600 0.493 0.000 1.530 285 M HN 0.552 nan 8.290 nan 0.000 0.459 286 I N 5.636 126.396 120.570 0.316 0.000 2.686 286 I HA 0.416 4.560 4.170 -0.043 0.000 0.295 286 I C -1.259 175.026 176.117 0.280 0.000 1.114 286 I CA -0.373 61.102 61.300 0.293 0.000 1.038 286 I CB 1.883 39.987 38.000 0.175 0.000 1.238 286 I HN 0.847 nan 8.210 nan 0.000 0.420 287 N N 5.044 123.919 118.700 0.291 0.000 2.459 287 N HA 0.673 5.387 4.740 -0.043 0.000 0.288 287 N C -0.403 175.174 175.510 0.112 0.000 1.186 287 N CA -0.565 52.625 53.050 0.234 0.000 0.917 287 N CB 1.976 40.661 38.487 0.330 0.000 1.219 287 N HN 0.704 nan 8.380 nan 0.000 0.525 288 G N -1.208 107.646 108.800 0.090 0.000 2.601 288 G HA2 0.530 4.464 3.960 -0.043 0.000 0.317 288 G HA3 0.530 4.464 3.960 -0.043 0.000 0.317 288 G C -1.911 173.050 174.900 0.101 0.000 1.246 288 G CA -0.930 44.226 45.100 0.092 0.000 1.012 288 G HN 0.619 nan 8.290 nan 0.000 0.494 289 W N -0.255 121.033 121.300 -0.020 0.000 2.642 289 W HA 0.500 5.136 4.660 -0.040 0.000 0.304 289 W C 0.481 176.994 176.519 -0.010 0.000 1.023 289 W CA 0.148 57.474 57.345 -0.033 0.000 1.290 289 W CB 1.154 30.555 29.460 -0.098 0.000 1.190 289 W HN 1.205 nan 8.180 nan 0.000 0.374 290 G N 1.371 110.294 108.800 0.203 0.000 3.288 290 G HA2 0.132 4.066 3.960 -0.043 0.000 0.195 290 G HA3 0.132 4.066 3.960 -0.043 0.000 0.195 290 G C 0.792 175.738 174.900 0.076 0.000 1.093 290 G CA 0.146 45.372 45.100 0.209 0.000 0.852 290 G HN 1.604 nan 8.290 nan 0.000 0.453 291 G N 0.615 109.465 108.800 0.084 0.000 2.225 291 G HA2 0.282 4.217 3.960 -0.043 0.000 0.264 291 G HA3 0.282 4.217 3.960 -0.043 0.000 0.264 291 G C 1.116 176.123 174.900 0.179 0.000 1.060 291 G CA 0.976 46.126 45.100 0.084 0.000 0.833 291 G HN 1.883 nan 8.290 nan 0.000 0.498 292 G N -0.753 108.161 108.800 0.191 0.000 2.621 292 G HA2 0.541 4.475 3.960 -0.043 0.000 0.271 292 G HA3 0.541 4.475 3.960 -0.043 0.000 0.271 292 G C 1.280 176.290 174.900 0.183 0.000 1.236 292 G CA 0.744 45.975 45.100 0.218 0.000 0.958 292 G HN 0.638 nan 8.290 nan 0.000 0.512 293 S N 0.020 115.761 115.700 0.068 0.000 2.374 293 S HA -0.198 4.246 4.470 -0.043 0.000 0.227 293 S C 2.760 177.402 174.600 0.070 0.000 1.037 293 S CA 1.642 59.873 58.200 0.052 0.000 1.024 293 S CB -0.450 62.711 63.200 -0.065 0.000 0.861 293 S HN 0.803 nan 8.310 nan 0.000 0.456 294 A N 1.399 124.257 122.820 0.064 0.000 1.902 294 A HA -0.131 4.163 4.320 -0.043 0.000 0.217 294 A C 2.038 179.668 177.584 0.076 0.000 1.181 294 A CA 1.352 53.429 52.037 0.067 0.000 0.623 294 A CB -0.485 18.558 19.000 0.071 0.000 0.818 294 A HN 0.538 nan 8.150 nan 0.000 0.443 295 E N -0.157 120.098 120.200 0.092 0.000 2.072 295 E HA -0.138 4.186 4.350 -0.043 0.000 0.191 295 E C 1.968 178.615 176.600 0.079 0.000 0.985 295 E CA 1.124 57.577 56.400 0.088 0.000 0.801 295 E CB -0.294 29.465 29.700 0.098 0.000 0.750 295 E HN 0.634 nan 8.360 nan 0.000 0.452 296 L N 1.190 122.469 121.223 0.094 0.000 2.083 296 L HA -0.200 4.114 4.340 -0.043 0.000 0.209 296 L C 2.000 178.910 176.870 0.067 0.000 1.083 296 L CA 0.871 55.762 54.840 0.085 0.000 0.752 296 L CB -0.379 41.754 42.059 0.123 0.000 0.899 296 L HN 0.048 nan 8.230 nan 0.000 0.433 297 D N 0.339 120.779 120.400 0.067 0.000 2.117 297 D HA -0.146 4.468 4.640 -0.043 0.000 0.197 297 D C 2.248 178.574 176.300 0.044 0.000 0.987 297 D CA 1.510 55.541 54.000 0.051 0.000 0.829 297 D CB -0.021 40.807 40.800 0.047 0.000 0.961 297 D HN 0.296 nan 8.370 nan 0.000 0.460 298 A N 0.860 123.709 122.820 0.049 0.000 1.930 298 A HA -0.124 4.170 4.320 -0.043 0.000 0.217 298 A C 2.204 179.811 177.584 0.039 0.000 1.175 298 A CA 0.698 52.761 52.037 0.045 0.000 0.627 298 A CB -0.425 18.607 19.000 0.053 0.000 0.815 298 A HN 0.118 nan 8.150 nan 0.000 0.443 299 I N 0.041 120.634 120.570 0.040 0.000 2.179 299 I HA -0.258 3.886 4.170 -0.043 0.000 0.242 299 I C 2.519 178.647 176.117 0.019 0.000 1.088 299 I CA 1.592 62.908 61.300 0.028 0.000 1.357 299 I CB -1.474 36.542 38.000 0.028 0.000 1.051 299 I HN 0.496 nan 8.210 nan 0.000 0.409 300 Q N 0.109 119.923 119.800 0.023 0.000 2.291 300 Q HA -0.149 4.165 4.340 -0.043 0.000 0.205 300 Q C 2.009 178.018 176.000 0.014 0.000 0.970 300 Q CA 0.801 56.614 55.803 0.017 0.000 0.876 300 Q CB 0.055 28.807 28.738 0.023 0.000 0.935 300 Q HN 0.405 nan 8.270 nan 0.000 0.455 301 K N -0.821 119.590 120.400 0.019 0.000 2.305 301 K HA -0.001 4.293 4.320 -0.043 0.000 0.199 301 K C 1.225 177.833 176.600 0.014 0.000 1.047 301 K CA 0.964 57.261 56.287 0.018 0.000 0.976 301 K CB 0.583 33.097 32.500 0.023 0.000 0.765 301 K HN 0.376 nan 8.250 nan 0.000 0.474 302 G N 1.759 110.567 108.800 0.013 0.000 2.176 302 G HA2 -0.203 3.731 3.960 -0.043 0.000 0.232 302 G HA3 -0.203 3.731 3.960 -0.043 0.000 0.232 302 G C 0.486 175.398 174.900 0.019 0.000 0.986 302 G CA 0.452 45.557 45.100 0.008 0.000 0.643 302 G HN 0.240 nan 8.290 nan 0.000 0.522 303 D N -0.561 119.857 120.400 0.029 0.000 2.194 303 D HA 0.113 4.727 4.640 -0.043 0.000 0.204 303 D C 0.927 177.258 176.300 0.051 0.000 0.964 303 D CA 0.652 54.676 54.000 0.040 0.000 0.846 303 D CB 0.323 41.148 40.800 0.042 0.000 0.962 303 D HN 0.362 nan 8.370 nan 0.000 0.490 304 L N 1.399 122.651 121.223 0.048 0.000 2.322 304 L HA 0.178 4.492 4.340 -0.043 0.000 0.281 304 L C 0.794 177.691 176.870 0.045 0.000 1.014 304 L CA -0.140 54.736 54.840 0.060 0.000 0.815 304 L CB 1.843 43.939 42.059 0.062 0.000 1.247 304 L HN -0.241 nan 8.230 nan 0.000 0.421 305 D N 3.695 124.128 120.400 0.055 0.000 2.183 305 D HA 0.129 4.743 4.640 -0.043 0.000 0.205 305 D C 0.374 176.672 176.300 -0.003 0.000 0.962 305 D CA 1.129 55.136 54.000 0.011 0.000 0.849 305 D CB 1.256 42.063 40.800 0.011 0.000 0.978 305 D HN 0.372 nan 8.370 nan 0.000 0.488 306 I N -1.030 119.566 120.570 0.043 0.000 3.066 306 I HA 0.238 4.382 4.170 -0.043 0.000 0.307 306 I C -1.789 174.362 176.117 0.058 0.000 1.366 306 I CA -0.244 61.081 61.300 0.042 0.000 0.972 306 I CB 2.626 40.656 38.000 0.051 0.000 1.307 306 I HN -0.226 nan 8.210 nan 0.000 0.470 307 T N 3.312 117.874 114.554 0.012 0.000 2.830 307 T HA 0.372 4.696 4.350 -0.043 0.000 0.322 307 T C -2.092 172.533 174.700 -0.125 0.000 1.501 307 T CA -0.337 61.739 62.100 -0.041 0.000 1.036 307 T CB 1.727 70.587 68.868 -0.012 0.000 1.379 307 T HN 0.466 nan 8.240 nan 0.000 0.493 308 V N 5.437 125.178 119.914 -0.289 0.000 2.350 308 V HA 0.642 4.736 4.120 -0.043 0.000 0.276 308 V C 0.051 176.030 176.094 -0.192 0.000 1.028 308 V CA -0.623 61.462 62.300 -0.358 0.000 0.860 308 V CB 0.799 32.130 31.823 -0.820 0.000 0.990 308 V HN 0.906 nan 8.190 nan 0.000 0.453 309 M N 9.135 128.702 119.600 -0.055 0.000 2.113 309 M HA 0.539 4.993 4.480 -0.043 0.000 0.352 309 M C 0.153 176.422 176.300 -0.052 0.000 1.170 309 M CA -0.562 54.715 55.300 -0.040 0.000 1.053 309 M CB 0.450 33.014 32.600 -0.059 0.000 1.601 309 M HN 0.740 nan 8.290 nan 0.000 0.459 310 R N 4.552 124.910 120.500 -0.237 0.000 2.459 310 R HA 0.352 4.666 4.340 -0.043 0.000 0.281 310 R C -0.635 175.319 176.300 -0.576 0.000 1.050 310 R CA -0.741 54.916 56.100 -0.739 0.000 1.055 310 R CB 0.546 29.775 30.300 -1.786 0.000 1.045 310 R HN 0.636 nan 8.270 nan 0.000 0.495 311 M N 3.340 122.722 119.600 -0.363 0.000 3.596 311 M HA 0.005 4.459 4.480 -0.043 0.000 0.219 311 M C 0.801 177.126 176.300 0.041 0.000 1.471 311 M CA -0.105 55.128 55.300 -0.112 0.000 1.644 311 M CB -1.549 31.062 32.600 0.019 0.000 1.083 311 M HN 0.798 nan 8.290 nan 0.000 0.579 312 N N 2.267 120.885 118.700 -0.138 0.000 2.184 312 N HA -0.281 4.433 4.740 -0.043 0.000 0.188 312 N C 0.797 176.463 175.510 0.261 0.000 0.923 312 N CA 2.762 55.851 53.050 0.065 0.000 0.897 312 N CB 0.133 38.749 38.487 0.216 0.000 1.060 312 N HN 0.433 nan 8.380 nan 0.000 0.763 313 D N -0.299 120.205 120.400 0.174 0.000 2.309 313 D HA -0.103 4.511 4.640 -0.043 0.000 0.212 313 D C 1.101 177.424 176.300 0.040 0.000 0.968 313 D CA 0.689 54.747 54.000 0.096 0.000 0.882 313 D CB -0.502 40.329 40.800 0.052 0.000 0.918 313 D HN 0.436 nan 8.370 nan 0.000 0.503 314 D N -0.255 120.212 120.400 0.111 0.000 2.149 314 D HA -0.132 4.482 4.640 -0.043 0.000 0.198 314 D C 2.200 178.504 176.300 0.006 0.000 0.990 314 D CA 1.697 55.725 54.000 0.046 0.000 0.839 314 D CB -0.384 40.491 40.800 0.124 0.000 0.948 314 D HN 0.372 nan 8.370 nan 0.000 0.460 315 T N -2.361 112.227 114.554 0.057 0.000 2.857 315 T HA -0.014 4.311 4.350 -0.043 0.000 0.266 315 T C 2.194 176.866 174.700 -0.046 0.000 1.048 315 T CA 1.208 63.302 62.100 -0.010 0.000 1.139 315 T CB -0.787 68.078 68.868 -0.004 0.000 0.874 315 T HN 0.117 nan 8.240 nan 0.000 0.455 316 G N 1.587 110.387 108.800 0.000 0.000 2.418 316 G HA2 -0.061 3.873 3.960 -0.043 0.000 0.217 316 G HA3 -0.061 3.873 3.960 -0.043 0.000 0.217 316 G C 1.546 176.500 174.900 0.090 0.000 1.158 316 G CA 0.724 45.859 45.100 0.058 0.000 0.771 316 G HN 0.553 nan 8.290 nan 0.000 0.545 317 I N 1.310 121.856 120.570 -0.039 0.000 2.252 317 I HA -0.147 3.998 4.170 -0.043 0.000 0.245 317 I C 3.266 179.270 176.117 -0.188 0.000 1.102 317 I CA 0.869 62.099 61.300 -0.116 0.000 1.385 317 I CB -0.164 37.679 38.000 -0.261 0.000 1.064 317 I HN 0.243 nan 8.210 nan 0.000 0.414 318 A N 0.703 123.337 122.820 -0.309 0.000 1.933 318 A HA -0.221 4.074 4.320 -0.043 0.000 0.218 318 A C 2.313 179.689 177.584 -0.347 0.000 1.175 318 A CA 1.644 53.366 52.037 -0.526 0.000 0.628 318 A CB -0.553 17.871 19.000 -0.960 0.000 0.814 318 A HN 0.364 nan 8.150 nan 0.000 0.444 319 M N -0.584 118.911 119.600 -0.175 0.000 2.175 319 M HA -0.070 4.384 4.480 -0.043 0.000 0.264 319 M C 2.458 178.825 176.300 0.112 0.000 1.063 319 M CA 1.342 56.591 55.300 -0.085 0.000 1.119 319 M CB -0.348 32.090 32.600 -0.271 0.000 1.377 319 M HN 0.433 nan 8.290 nan 0.000 0.415 320 A N 0.081 123.021 122.820 0.200 0.000 1.930 320 A HA -0.107 4.187 4.320 -0.043 0.000 0.217 320 A C 2.085 179.602 177.584 -0.111 0.000 1.175 320 A CA 1.270 53.344 52.037 0.062 0.000 0.627 320 A CB -0.385 18.591 19.000 -0.040 0.000 0.815 320 A HN 0.350 nan 8.150 nan 0.000 0.443 321 E N 0.063 120.124 120.200 -0.232 0.000 2.106 321 E HA -0.090 4.234 4.350 -0.043 0.000 0.192 321 E C 2.325 178.579 176.600 -0.577 0.000 0.984 321 E CA 1.151 57.281 56.400 -0.449 0.000 0.806 321 E CB -0.534 28.801 29.700 -0.608 0.000 0.750 321 E HN 0.565 nan 8.360 nan 0.000 0.458 322 A N 1.273 123.848 122.820 -0.409 0.000 1.902 322 A HA -0.127 4.167 4.320 -0.043 0.000 0.217 322 A C 2.313 179.981 177.584 0.140 0.000 1.181 322 A CA 0.979 52.886 52.037 -0.217 0.000 0.623 322 A CB -0.602 18.273 19.000 -0.208 0.000 0.818 322 A HN 0.157 nan 8.150 nan 0.000 0.443 323 I N -0.654 119.960 120.570 0.073 0.000 2.315 323 I HA -0.248 3.896 4.170 -0.043 0.000 0.248 323 I C 2.559 178.712 176.117 0.061 0.000 1.117 323 I CA 1.691 62.984 61.300 -0.011 0.000 1.404 323 I CB -0.235 37.570 38.000 -0.325 0.000 1.071 323 I HN 0.392 nan 8.210 nan 0.000 0.419 324 K N 0.478 120.888 120.400 0.016 0.000 2.032 324 K HA -0.229 4.066 4.320 -0.043 0.000 0.209 324 K C 2.136 178.892 176.600 0.261 0.000 1.048 324 K CA 1.730 58.067 56.287 0.083 0.000 0.927 324 K CB -0.160 32.353 32.500 0.021 0.000 0.712 324 K HN 0.204 nan 8.250 nan 0.000 0.441 325 W N 1.807 123.156 121.300 0.082 0.000 2.342 325 W HA -0.165 4.469 4.660 -0.044 0.000 0.297 325 W C 1.958 178.559 176.519 0.137 0.000 1.213 325 W CA 1.178 58.578 57.345 0.091 0.000 1.251 325 W CB -1.189 28.316 29.460 0.076 0.000 1.136 325 W HN 0.342 nan 8.180 nan 0.000 0.526 326 D N -0.203 120.467 120.400 0.450 0.000 2.117 326 D HA -0.142 4.472 4.640 -0.043 0.000 0.197 326 D C 2.175 178.623 176.300 0.247 0.000 0.987 326 D CA 1.260 55.489 54.000 0.382 0.000 0.829 326 D CB -0.376 40.688 40.800 0.440 0.000 0.961 326 D HN 0.056 nan 8.370 nan 0.000 0.460 327 L N 0.014 121.371 121.223 0.223 0.000 2.275 327 L HA -0.008 4.306 4.340 -0.043 0.000 0.215 327 L C 1.565 178.514 176.870 0.132 0.000 1.119 327 L CA 0.880 55.816 54.840 0.161 0.000 0.790 327 L CB -0.239 41.903 42.059 0.139 0.000 0.919 327 L HN 0.058 nan 8.230 nan 0.000 0.443 328 E N -0.828 119.466 120.200 0.156 0.000 2.444 328 E HA -0.022 4.302 4.350 -0.043 0.000 0.191 328 E C -0.494 176.158 176.600 0.087 0.000 1.041 328 E CA -0.170 56.298 56.400 0.113 0.000 0.883 328 E CB 0.286 30.062 29.700 0.127 0.000 1.024 328 E HN 0.207 nan 8.360 nan 0.000 0.470 329 D N 1.622 122.086 120.400 0.108 0.000 2.772 329 D HA -0.169 4.445 4.640 -0.043 0.000 0.233 329 D C -0.492 175.843 176.300 0.059 0.000 1.143 329 D CA 1.179 55.229 54.000 0.084 0.000 0.700 329 D CB -0.994 39.837 40.800 0.050 0.000 1.076 329 D HN 0.259 nan 8.370 nan 0.000 0.430 330 K N 0.479 120.923 120.400 0.074 0.000 2.118 330 K HA 0.465 4.759 4.320 -0.043 0.000 0.254 330 K C -2.162 174.467 176.600 0.049 0.000 0.961 330 K CA -1.560 54.712 56.287 -0.024 0.000 0.876 330 K CB 1.485 33.863 32.500 -0.203 0.000 1.077 330 K HN -0.086 nan 8.250 nan 0.000 0.440 331 P HA 0.060 nan 4.420 nan 0.000 0.271 331 P C -0.791 176.592 177.300 0.138 0.000 1.216 331 P CA -0.245 62.885 63.100 0.050 0.000 0.776 331 P CB 0.795 32.490 31.700 -0.009 0.000 0.881 332 V N 5.106 125.131 119.914 0.186 0.000 2.540 332 V HA 0.332 4.426 4.120 -0.043 0.000 0.302 332 V C -1.895 174.245 176.094 0.077 0.000 1.035 332 V CA -2.037 60.383 62.300 0.201 0.000 0.873 332 V CB 1.630 33.461 31.823 0.014 0.000 0.992 332 V HN 0.601 nan 8.190 nan 0.000 0.428 333 P HA 0.103 nan 4.420 nan 0.000 0.269 333 P C 0.611 177.935 177.300 0.039 0.000 1.209 333 P CA 0.099 63.261 63.100 0.103 0.000 0.776 333 P CB 0.894 32.691 31.700 0.160 0.000 0.876 334 T N 0.359 114.975 114.554 0.103 0.000 2.951 334 T HA 0.036 4.360 4.350 -0.043 0.000 0.268 334 T C 0.879 175.643 174.700 0.107 0.000 1.073 334 T CA 0.807 62.966 62.100 0.099 0.000 1.134 334 T CB -0.040 68.914 68.868 0.143 0.000 0.884 334 T HN 0.305 nan 8.240 nan 0.000 0.479 335 V N -0.035 119.939 119.914 0.101 0.000 3.007 335 V HA 0.710 4.804 4.120 -0.043 0.000 0.311 335 V C -2.190 174.072 176.094 0.280 0.000 1.120 335 V CA -1.173 61.214 62.300 0.144 0.000 0.980 335 V CB 2.486 34.306 31.823 -0.004 0.000 1.033 335 V HN 0.324 nan 8.190 nan 0.000 0.429 336 Y N 3.694 124.076 120.300 0.136 0.000 2.358 336 Y HA 0.684 5.208 4.550 -0.044 0.000 0.324 336 Y C -0.792 175.040 175.900 -0.114 0.000 1.123 336 Y CA -0.168 57.975 58.100 0.072 0.000 1.067 336 Y CB 1.977 40.402 38.460 -0.057 0.000 1.230 336 Y HN 0.668 nan 8.280 nan 0.000 0.429 337 S N 4.193 119.309 115.700 -0.974 0.000 2.502 337 S HA 0.804 5.249 4.470 -0.043 0.000 0.304 337 S C -0.024 173.766 174.600 -1.350 0.000 1.097 337 S CA 0.030 57.536 58.200 -1.157 0.000 1.045 337 S CB 0.828 63.220 63.200 -1.346 0.000 1.019 337 S HN 1.173 nan 8.310 nan 0.000 0.481 338 G N 2.375 110.356 108.800 -1.365 0.000 2.588 338 G HA2 0.413 4.347 3.960 -0.043 0.000 0.281 338 G HA3 0.413 4.347 3.960 -0.043 0.000 0.281 338 G C -0.798 173.788 174.900 -0.525 0.000 1.236 338 G CA -0.460 44.030 45.100 -1.018 0.000 0.969 338 G HN 0.726 nan 8.290 nan 0.000 0.504 339 D N -1.094 119.210 120.400 -0.160 0.000 2.385 339 D HA 0.563 5.177 4.640 -0.043 0.000 0.254 339 D C -0.681 175.512 176.300 -0.179 0.000 1.053 339 D CA 0.128 54.062 54.000 -0.110 0.000 0.992 339 D CB 1.667 42.459 40.800 -0.012 0.000 1.145 339 D HN 0.126 nan 8.370 nan 0.000 0.523 340 F N -0.114 119.858 119.950 0.037 0.000 2.594 340 F HA 0.393 4.893 4.527 -0.044 0.000 0.335 340 F C 0.565 176.323 175.800 -0.071 0.000 1.058 340 F CA -0.766 57.200 58.000 -0.056 0.000 0.981 340 F CB 1.615 40.548 39.000 -0.111 0.000 1.289 340 F HN -0.121 nan 8.300 nan 0.000 0.490 341 E N 1.618 121.896 120.200 0.129 0.000 2.278 341 E HA 0.313 4.637 4.350 -0.043 0.000 0.272 341 E C -1.140 175.456 176.600 -0.006 0.000 0.890 341 E CA -0.529 55.890 56.400 0.032 0.000 0.770 341 E CB 2.826 32.520 29.700 -0.009 0.000 1.212 341 E HN 0.310 nan 8.360 nan 0.000 0.415 342 I N 2.541 123.095 120.570 -0.026 0.000 2.529 342 I HA 0.169 4.314 4.170 -0.043 0.000 0.284 342 I C 0.217 176.317 176.117 -0.028 0.000 1.082 342 I CA -0.179 61.093 61.300 -0.047 0.000 1.406 342 I CB 0.880 38.852 38.000 -0.047 0.000 1.405 342 I HN 0.180 nan 8.210 nan 0.000 0.548 343 V N 5.612 125.510 119.914 -0.027 0.000 2.656 343 V HA 0.549 4.643 4.120 -0.043 0.000 0.307 343 V C 0.154 176.244 176.094 -0.006 0.000 1.051 343 V CA -0.543 61.747 62.300 -0.016 0.000 0.893 343 V CB 2.296 34.108 31.823 -0.018 0.000 0.999 343 V HN 0.934 nan 8.190 nan 0.000 0.426 344 T N 0.347 114.895 114.554 -0.010 0.000 2.907 344 T HA 0.451 4.775 4.350 -0.043 0.000 0.290 344 T C 0.656 175.338 174.700 -0.030 0.000 1.066 344 T CA -0.521 61.566 62.100 -0.021 0.000 1.012 344 T CB 1.941 70.787 68.868 -0.037 0.000 1.184 344 T HN 0.713 nan 8.240 nan 0.000 0.522 345 K N 0.182 120.556 120.400 -0.044 0.000 2.439 345 K HA 0.220 4.514 4.320 -0.043 0.000 0.197 345 K C 1.797 178.369 176.600 -0.045 0.000 1.041 345 K CA 0.864 57.129 56.287 -0.036 0.000 0.970 345 K CB -0.309 32.169 32.500 -0.038 0.000 0.773 345 K HN 0.532 nan 8.250 nan 0.000 0.479 346 A N 1.366 124.148 122.820 -0.063 0.000 2.218 346 A HA 0.021 4.315 4.320 -0.043 0.000 0.209 346 A C 0.005 177.564 177.584 -0.042 0.000 1.168 346 A CA 0.012 52.011 52.037 -0.062 0.000 0.804 346 A CB -0.077 18.869 19.000 -0.090 0.000 0.834 346 A HN 0.232 nan 8.150 nan 0.000 0.482 347 D N 1.553 121.934 120.400 -0.032 0.000 2.414 347 D HA 0.227 4.841 4.640 -0.043 0.000 0.242 347 D C 0.703 176.992 176.300 -0.017 0.000 1.129 347 D CA 0.561 54.547 54.000 -0.022 0.000 0.885 347 D CB 1.118 41.907 40.800 -0.018 0.000 1.198 347 D HN 0.407 nan 8.370 nan 0.000 0.437 348 S N 2.028 117.719 115.700 -0.015 0.000 2.593 348 S HA 0.182 4.626 4.470 -0.043 0.000 0.269 348 S C -1.542 173.054 174.600 -0.006 0.000 1.334 348 S CA -0.986 57.207 58.200 -0.011 0.000 1.015 348 S CB 1.551 64.745 63.200 -0.010 0.000 0.912 348 S HN 0.283 nan 8.310 nan 0.000 0.541 349 P HA -0.072 nan 4.420 nan 0.000 0.222 349 P C 0.722 178.023 177.300 0.003 0.000 1.147 349 P CA 1.075 64.177 63.100 0.003 0.000 0.790 349 P CB 0.090 31.793 31.700 0.006 0.000 0.780 350 E N -0.113 120.087 120.200 -0.000 0.000 2.107 350 E HA -0.144 4.180 4.350 -0.043 0.000 0.191 350 E C 2.240 178.837 176.600 -0.006 0.000 0.982 350 E CA 0.840 57.239 56.400 -0.001 0.000 0.809 350 E CB -0.613 29.086 29.700 -0.002 0.000 0.756 350 E HN 0.017 nan 8.360 nan 0.000 0.459 351 R N 0.710 121.205 120.500 -0.009 0.000 2.092 351 R HA -0.045 4.269 4.340 -0.043 0.000 0.231 351 R C 1.785 178.074 176.300 -0.019 0.000 1.119 351 R CA 1.151 57.242 56.100 -0.014 0.000 0.970 351 R CB -0.477 29.814 30.300 -0.015 0.000 0.864 351 R HN 0.130 nan 8.270 nan 0.000 0.440 352 I N 0.786 121.349 120.570 -0.012 0.000 2.202 352 I HA -0.143 4.001 4.170 -0.043 0.000 0.242 352 I C 2.078 178.187 176.117 -0.013 0.000 1.091 352 I CA 1.320 62.613 61.300 -0.011 0.000 1.368 352 I CB -1.209 36.794 38.000 0.006 0.000 1.058 352 I HN 0.250 nan 8.210 nan 0.000 0.410 353 E N 1.529 121.728 120.200 -0.001 0.000 2.110 353 E HA -0.140 4.184 4.350 -0.043 0.000 0.193 353 E C 2.197 178.790 176.600 -0.012 0.000 0.988 353 E CA 1.635 58.039 56.400 0.006 0.000 0.804 353 E CB -0.163 29.545 29.700 0.014 0.000 0.745 353 E HN 0.372 nan 8.360 nan 0.000 0.458 354 A N 0.388 123.196 122.820 -0.019 0.000 1.902 354 A HA -0.123 4.172 4.320 -0.043 0.000 0.217 354 A C 2.316 179.867 177.584 -0.055 0.000 1.181 354 A CA 1.418 53.440 52.037 -0.026 0.000 0.623 354 A CB -0.695 18.293 19.000 -0.020 0.000 0.818 354 A HN 0.342 nan 8.150 nan 0.000 0.443 355 L N -0.898 120.280 121.223 -0.075 0.000 2.093 355 L HA -0.165 4.149 4.340 -0.043 0.000 0.208 355 L C 2.526 179.256 176.870 -0.233 0.000 1.085 355 L CA 1.509 56.271 54.840 -0.129 0.000 0.755 355 L CB -0.397 41.591 42.059 -0.117 0.000 0.904 355 L HN 0.348 nan 8.230 nan 0.000 0.435 356 K N -0.105 120.170 120.400 -0.208 0.000 2.148 356 K HA -0.191 4.103 4.320 -0.043 0.000 0.204 356 K C 2.125 178.610 176.600 -0.193 0.000 1.050 356 K CA 0.956 57.058 56.287 -0.309 0.000 0.942 356 K CB -0.001 32.491 32.500 -0.012 0.000 0.724 356 K HN -0.033 nan 8.250 nan 0.000 0.446 357 K N 0.934 121.286 120.400 -0.080 0.000 2.097 357 K HA -0.041 4.253 4.320 -0.043 0.000 0.206 357 K C 2.006 178.584 176.600 -0.037 0.000 1.049 357 K CA 1.177 57.453 56.287 -0.018 0.000 0.933 357 K CB 0.068 32.567 32.500 -0.001 0.000 0.717 357 K HN -0.013 nan 8.250 nan 0.000 0.442 358 R N -0.787 119.658 120.500 -0.092 0.000 2.055 358 R HA 0.073 4.388 4.340 -0.043 0.000 0.226 358 R C 2.125 178.349 176.300 -0.127 0.000 1.135 358 R CA 1.238 57.288 56.100 -0.084 0.000 0.959 358 R CB -0.408 29.842 30.300 -0.084 0.000 0.854 358 R HN 0.217 nan 8.270 nan 0.000 0.431 359 A N 0.427 123.071 122.820 -0.293 0.000 1.898 359 A HA -0.101 4.193 4.320 -0.043 0.000 0.216 359 A C 0.960 178.416 177.584 -0.214 0.000 1.181 359 A CA 1.193 52.987 52.037 -0.404 0.000 0.620 359 A CB -0.213 18.297 19.000 -0.817 0.000 0.819 359 A HN 0.247 nan 8.150 nan 0.000 0.442 360 F N 0.167 120.137 119.950 0.032 0.000 2.850 360 F HA 0.253 4.753 4.527 -0.044 0.000 0.306 360 F C 1.601 177.459 175.800 0.096 0.000 1.162 360 F CA -0.825 57.209 58.000 0.056 0.000 1.327 360 F CB -0.526 38.502 39.000 0.047 0.000 0.953 360 F HN 0.309 nan 8.300 nan 0.000 0.507 361 R N -1.371 119.259 120.500 0.217 0.000 2.139 361 R HA -0.226 4.088 4.340 -0.043 0.000 0.243 361 R C 0.808 177.350 176.300 0.404 0.000 1.145 361 R CA 1.950 58.199 56.100 0.247 0.000 0.976 361 R CB -0.672 29.745 30.300 0.194 0.000 0.866 361 R HN 0.232 nan 8.270 nan 0.000 0.449 362 Y N 0.907 121.272 120.300 0.108 0.000 2.464 362 Y HA 0.141 4.666 4.550 -0.043 0.000 0.288 362 Y C 2.719 178.667 175.900 0.080 0.000 1.133 362 Y CA 0.367 58.518 58.100 0.084 0.000 1.223 362 Y CB -0.032 38.474 38.460 0.076 0.000 1.187 362 Y HN 0.210 nan 8.280 nan 0.000 0.539 363 S N -1.082 114.782 115.700 0.273 0.000 2.489 363 S HA 0.040 4.484 4.470 -0.043 0.000 0.228 363 S C -0.064 174.583 174.600 0.079 0.000 0.995 363 S CA 0.596 58.882 58.200 0.144 0.000 0.934 363 S CB -0.001 63.259 63.200 0.100 0.000 0.771 363 S HN 0.379 nan 8.310 nan 0.000 0.522 364 D N 0.000 120.483 120.400 0.139 0.000 6.856 364 D HA 0.000 4.614 4.640 -0.043 0.000 0.175 364 D CA 0.000 54.062 54.000 0.103 0.000 0.868 364 D CB 0.000 40.825 40.800 0.041 0.000 0.688 364 D HN 0.000 nan 8.370 nan 0.000 0.683