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 1zap_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAVPVTLHNE QVTYAADITV GSNNQKLNVI VDTGSSDLWV PDVNIDcQVT DATA SEQUENCE YSDQTADFcK QKGTYDPSGS SASQDLNTPF SIGYGDGSSS QGTLYKDTVG DATA SEQUENCE FGGVSIKNQV LADVDSTSID QGILGVGYKT NEAGGSYDNV PVTLKKQGVI DATA SEQUENCE AKNAYSLYLN SPDSATGQII FGGVDNAKYS GSLIALPVTS DRELRISLGS DATA SEQUENCE VEVSGKTINT DNVDVLLDSG TTITYLQQDL ADQIIKAFNG KLTQDSNGNS DATA SEQUENCE XYEVDcNLSG DVVFNFSKNA KISVPASDFA ASTQGDDGQP YDKcQLLFDV DATA SEQUENCE NKANILGDNF LRSAYIVYDL DDNEISIAQV KYTSASSTSA LT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.057 176.000 0.096 0.000 1.003 1 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 1 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 2 A N -0.211 122.668 122.820 0.098 0.000 2.274 2 A HA 0.352 nan 4.320 nan 0.000 0.309 2 A C -0.954 176.721 177.584 0.151 0.000 1.226 2 A CA -0.726 51.389 52.037 0.129 0.000 0.853 2 A CB 0.931 19.993 19.000 0.103 0.000 1.146 2 A HN 0.200 8.398 8.150 0.080 0.000 0.518 3 V N 4.315 124.367 119.914 0.231 0.000 2.257 3 V HA 0.313 nan 4.120 nan 0.000 0.269 3 V C -1.910 174.373 176.094 0.315 0.000 1.040 3 V CA -3.373 59.094 62.300 0.277 0.000 0.813 3 V CB 0.698 32.731 31.823 0.350 0.000 1.065 3 V HN 0.623 8.983 8.190 0.283 0.000 0.457 4 P HA 0.525 nan 4.420 nan 0.000 0.286 4 P C -1.465 175.925 177.300 0.150 0.000 1.269 4 P CA -1.091 62.088 63.100 0.131 0.000 0.787 4 P CB 0.590 32.342 31.700 0.086 0.000 0.920 5 V N 4.022 123.996 119.914 0.100 0.000 2.531 5 V HA 0.295 nan 4.120 nan 0.000 0.301 5 V C -0.260 175.835 176.094 0.003 0.000 1.034 5 V CA -1.023 61.336 62.300 0.097 0.000 0.865 5 V CB 2.830 34.735 31.823 0.137 0.000 0.995 5 V HN 0.887 8.980 8.190 0.023 0.111 0.424 6 T N 4.512 119.058 114.554 -0.013 0.000 2.901 6 T HA 0.225 nan 4.350 nan 0.000 0.301 6 T C -0.577 174.015 174.700 -0.180 0.000 1.012 6 T CA -0.673 61.364 62.100 -0.104 0.000 1.135 6 T CB 0.001 68.775 68.868 -0.158 0.000 0.936 6 T HN 0.240 8.493 8.240 0.022 0.000 0.539 7 L N 3.616 124.737 121.223 -0.170 0.000 2.317 7 L HA 0.553 nan 4.340 nan 0.000 0.281 7 L C -0.335 176.442 176.870 -0.155 0.000 1.024 7 L CA -1.200 53.587 54.840 -0.087 0.000 0.810 7 L CB 2.360 44.434 42.059 0.025 0.000 1.240 7 L HN 0.680 8.714 8.230 -0.125 0.121 0.427 8 H N 3.373 122.468 119.070 0.042 0.000 2.517 8 H HA 0.251 nan 4.556 nan 0.000 0.317 8 H C -0.858 174.373 175.328 -0.160 0.000 1.080 8 H CA -0.624 55.405 56.048 -0.031 0.000 1.301 8 H CB 1.010 30.739 29.762 -0.056 0.000 1.425 8 H HN 1.112 9.360 8.280 0.146 0.119 0.471 9 N N 5.497 124.102 118.700 -0.159 0.000 2.416 9 N HA -0.189 nan 4.740 nan 0.000 0.265 9 N C -0.319 174.964 175.510 -0.378 0.000 1.195 9 N CA 0.506 53.221 53.050 -0.558 0.000 0.943 9 N CB 0.093 38.381 38.487 -0.332 0.000 1.115 9 N HN 0.687 8.931 8.380 -0.056 0.102 0.481 10 E N 7.519 127.442 120.200 -0.461 0.000 2.499 10 E HA 0.147 nan 4.350 nan 0.000 0.207 10 E C -0.264 176.189 176.600 -0.246 0.000 1.034 10 E CA -0.693 55.551 56.400 -0.259 0.000 1.098 10 E CB -0.202 29.386 29.700 -0.186 0.000 1.148 10 E HN 0.461 8.382 8.360 -0.732 0.000 0.447 11 Q N -2.809 116.815 119.800 -0.293 0.000 2.306 11 Q HA -0.488 nan 4.340 nan 0.000 0.179 11 Q C 1.415 177.320 176.000 -0.159 0.000 2.892 11 Q CA 3.057 58.740 55.803 -0.200 0.000 0.250 11 Q CB -2.092 26.569 28.738 -0.130 0.000 0.245 11 Q HN 0.851 9.155 8.270 -0.370 -0.257 0.415 12 V N -8.562 111.272 119.914 -0.134 0.000 3.660 12 V HA 0.223 nan 4.120 nan 0.000 0.276 12 V C -0.890 175.176 176.094 -0.046 0.000 1.317 12 V CA -0.075 62.184 62.300 -0.068 0.000 1.097 12 V CB 0.752 32.548 31.823 -0.046 0.000 0.863 12 V HN -0.015 8.009 8.190 -0.143 0.081 0.438 13 T N -0.454 114.028 114.554 -0.120 0.000 2.658 13 T HA 0.268 nan 4.350 nan 0.000 0.305 13 T C -2.843 171.739 174.700 -0.196 0.000 1.551 13 T CA -0.043 62.042 62.100 -0.024 0.000 0.985 13 T CB 2.572 71.433 68.868 -0.012 0.000 1.731 13 T HN -0.765 7.192 8.240 -0.230 0.145 0.486 14 Y N -0.646 119.618 120.300 -0.060 0.000 2.361 14 Y HA 0.641 nan 4.550 nan 0.000 0.337 14 Y C -1.803 174.064 175.900 -0.055 0.000 0.965 14 Y CA -2.067 55.999 58.100 -0.057 0.000 1.091 14 Y CB 3.371 41.782 38.460 -0.083 0.000 1.182 14 Y HN 0.372 8.783 8.280 0.219 0.000 0.450 15 A N 2.506 125.375 122.820 0.082 0.000 2.356 15 A HA 0.943 nan 4.320 nan 0.000 0.323 15 A C -2.405 175.265 177.584 0.143 0.000 1.119 15 A CA -2.523 49.546 52.037 0.054 0.000 0.790 15 A CB 3.248 22.246 19.000 -0.004 0.000 1.273 15 A HN 0.634 8.832 8.150 0.080 0.000 0.452 16 A N -0.316 122.546 122.820 0.070 0.000 2.380 16 A HA 0.754 nan 4.320 nan 0.000 0.315 16 A C -2.350 175.284 177.584 0.083 0.000 1.101 16 A CA -1.859 50.234 52.037 0.094 0.000 0.771 16 A CB 3.008 21.997 19.000 -0.019 0.000 1.287 16 A HN 1.066 9.107 8.150 0.001 0.110 0.436 17 D N 1.086 121.565 120.400 0.133 0.000 2.317 17 D HA 0.779 nan 4.640 nan 0.000 0.234 17 D C -0.803 175.556 176.300 0.099 0.000 1.112 17 D CA 0.133 54.185 54.000 0.088 0.000 0.840 17 D CB 1.124 41.991 40.800 0.111 0.000 1.078 17 D HN 0.315 8.793 8.370 0.179 0.000 0.486 18 I N -1.866 118.744 120.570 0.066 0.000 3.170 18 I HA 1.012 nan 4.170 nan 0.000 0.312 18 I C -1.599 174.544 176.117 0.044 0.000 1.085 18 I CA -2.453 58.913 61.300 0.111 0.000 0.999 18 I CB 3.978 42.052 38.000 0.123 0.000 1.233 18 I HN 0.493 8.716 8.210 0.022 0.000 0.467 19 T N -3.249 111.323 114.554 0.029 0.000 2.900 19 T HA 0.625 nan 4.350 nan 0.000 0.295 19 T C -1.472 173.203 174.700 -0.041 0.000 1.044 19 T CA -1.837 60.258 62.100 -0.009 0.000 0.995 19 T CB 2.463 71.324 68.868 -0.011 0.000 1.072 19 T HN 0.220 8.489 8.240 0.048 0.000 0.473 20 V N 2.010 121.891 119.914 -0.055 0.000 2.789 20 V HA 0.745 nan 4.120 nan 0.000 0.311 20 V C -0.983 175.101 176.094 -0.016 0.000 1.073 20 V CA -1.620 60.613 62.300 -0.113 0.000 0.921 20 V CB 3.083 34.722 31.823 -0.307 0.000 1.009 20 V HN 0.776 8.900 8.190 -0.025 0.050 0.426 21 G N 4.526 113.325 108.800 -0.001 0.000 2.662 21 G HA2 -0.257 nan 3.960 nan 0.000 0.686 21 G HA3 -0.257 nan 3.960 nan 0.000 0.686 21 G C 0.209 175.130 174.900 0.035 0.000 1.271 21 G CA -0.270 44.878 45.100 0.080 0.000 0.816 21 G HN 0.474 8.622 8.290 -0.048 0.114 0.608 22 S N 1.002 116.725 115.700 0.039 0.000 2.399 22 S HA -0.320 nan 4.470 nan 0.000 0.231 22 S C 0.620 175.228 174.600 0.012 0.000 1.022 22 S CA 2.964 61.173 58.200 0.016 0.000 0.983 22 S CB 0.153 63.363 63.200 0.017 0.000 0.803 22 S HN 0.697 9.042 8.310 0.057 0.000 0.480 23 N N -1.085 117.629 118.700 0.023 0.000 2.421 23 N HA -0.066 nan 4.740 nan 0.000 0.201 23 N C -0.850 174.669 175.510 0.015 0.000 1.198 23 N CA -0.651 52.408 53.050 0.016 0.000 0.838 23 N CB -1.268 37.229 38.487 0.017 0.000 1.011 23 N HN -0.229 8.161 8.380 0.038 0.012 0.463 24 N N -1.803 116.904 118.700 0.011 0.000 2.669 24 N HA -0.533 nan 4.740 nan 0.000 0.266 24 N C -1.238 174.279 175.510 0.012 0.000 1.024 24 N CA 1.358 54.410 53.050 0.003 0.000 0.766 24 N CB -2.064 36.419 38.487 -0.007 0.000 0.898 24 N HN -0.153 8.026 8.380 0.010 0.207 0.548 25 Q N -0.850 118.968 119.800 0.030 0.000 2.297 25 Q HA -0.058 nan 4.340 nan 0.000 0.267 25 Q C -0.152 175.858 176.000 0.018 0.000 1.006 25 Q CA -0.101 55.725 55.803 0.038 0.000 0.896 25 Q CB 0.735 29.528 28.738 0.091 0.000 1.186 25 Q HN 0.104 8.309 8.270 0.044 0.092 0.392 26 K N 5.067 125.472 120.400 0.008 0.000 2.322 26 K HA 0.211 nan 4.320 nan 0.000 0.283 26 K C -1.098 175.494 176.600 -0.013 0.000 1.042 26 K CA 0.842 57.127 56.287 -0.003 0.000 0.958 26 K CB 0.516 33.012 32.500 -0.006 0.000 0.984 26 K HN 0.347 8.602 8.250 0.009 0.000 0.473 27 L N 1.778 122.986 121.223 -0.026 0.000 2.455 27 L HA 0.331 nan 4.340 nan 0.000 0.264 27 L C -2.134 174.700 176.870 -0.059 0.000 0.968 27 L CA -0.526 54.285 54.840 -0.048 0.000 0.827 27 L CB 4.039 46.058 42.059 -0.066 0.000 1.317 27 L HN 0.212 8.431 8.230 -0.018 0.000 0.407 28 N N 2.636 121.290 118.700 -0.078 0.000 2.437 28 N HA 0.604 nan 4.740 nan 0.000 0.259 28 N C -1.763 173.679 175.510 -0.114 0.000 0.983 28 N CA -0.392 52.607 53.050 -0.086 0.000 0.937 28 N CB 2.333 40.755 38.487 -0.108 0.000 1.122 28 N HN 0.256 8.589 8.380 -0.079 0.000 0.499 29 V N 0.108 119.951 119.914 -0.119 0.000 2.864 29 V HA 0.821 nan 4.120 nan 0.000 0.314 29 V C -1.202 174.802 176.094 -0.150 0.000 1.073 29 V CA -3.175 59.014 62.300 -0.184 0.000 0.956 29 V CB 3.330 35.012 31.823 -0.234 0.000 1.023 29 V HN 0.697 8.837 8.190 -0.083 0.000 0.435 30 I N 3.016 123.476 120.570 -0.184 0.000 2.471 30 I HA 0.196 nan 4.170 nan 0.000 0.286 30 I C -0.315 175.722 176.117 -0.134 0.000 1.079 30 I CA 0.462 61.685 61.300 -0.127 0.000 1.398 30 I CB 0.150 38.072 38.000 -0.131 0.000 1.403 30 I HN -0.097 7.963 8.210 -0.250 0.000 0.530 31 V N 8.164 128.020 119.914 -0.097 0.000 2.530 31 V HA 0.023 nan 4.120 nan 0.000 0.282 31 V C -1.108 174.915 176.094 -0.118 0.000 1.048 31 V CA 0.126 62.345 62.300 -0.136 0.000 0.997 31 V CB -0.280 31.447 31.823 -0.159 0.000 0.987 31 V HN 0.124 8.284 8.190 -0.051 0.000 0.477 32 D N 6.436 126.760 120.400 -0.127 0.000 2.575 32 D HA 0.273 nan 4.640 nan 0.000 0.250 32 D C 0.501 176.746 176.300 -0.092 0.000 1.279 32 D CA -0.698 53.255 54.000 -0.077 0.000 0.925 32 D CB 3.434 44.220 40.800 -0.024 0.000 1.261 32 D HN 0.095 8.372 8.370 -0.154 0.000 0.567 33 T N 1.258 115.743 114.554 -0.114 0.000 3.118 33 T HA 0.165 nan 4.350 nan 0.000 0.260 33 T C 1.015 175.698 174.700 -0.029 0.000 1.139 33 T CA 1.326 63.336 62.100 -0.150 0.000 1.085 33 T CB -0.185 68.521 68.868 -0.270 0.000 0.934 33 T HN 0.465 8.647 8.240 -0.097 0.000 0.518 34 G N 0.860 109.680 108.800 0.033 0.000 2.683 34 G HA2 0.053 nan 3.960 nan 0.000 0.213 34 G HA3 0.053 nan 3.960 nan 0.000 0.213 34 G C -1.152 173.829 174.900 0.136 0.000 1.142 34 G CA -0.127 45.029 45.100 0.093 0.000 0.793 34 G HN -0.135 8.308 8.290 0.019 -0.141 0.534 35 S N -2.009 113.779 115.700 0.147 0.000 2.667 35 S HA 0.457 nan 4.470 nan 0.000 0.292 35 S C -0.757 173.924 174.600 0.136 0.000 1.126 35 S CA -1.540 56.777 58.200 0.195 0.000 0.881 35 S CB 2.483 65.909 63.200 0.377 0.000 1.132 35 S HN -0.830 7.572 8.310 0.104 -0.029 0.492 36 S N -1.489 114.297 115.700 0.144 0.000 2.701 36 S HA 0.113 nan 4.470 nan 0.000 0.242 36 S C -1.664 173.014 174.600 0.131 0.000 1.025 36 S CA 0.512 58.769 58.200 0.095 0.000 1.016 36 S CB 1.534 64.764 63.200 0.050 0.000 0.977 36 S HN 0.522 8.931 8.310 0.166 0.000 0.546 37 D N 0.235 120.784 120.400 0.249 0.000 2.228 37 D HA 0.246 nan 4.640 nan 0.000 0.247 37 D C -1.563 174.888 176.300 0.253 0.000 0.995 37 D CA -0.588 53.617 54.000 0.342 0.000 0.903 37 D CB 2.765 43.892 40.800 0.544 0.000 1.205 37 D HN -0.671 7.868 8.370 0.283 0.000 0.459 38 L N 2.148 123.466 121.223 0.157 0.000 2.287 38 L HA 0.670 nan 4.340 nan 0.000 0.287 38 L C -2.267 174.612 176.870 0.014 0.000 1.022 38 L CA -1.222 53.631 54.840 0.021 0.000 0.814 38 L CB 1.834 43.881 42.059 -0.020 0.000 1.217 38 L HN 0.166 8.512 8.230 0.193 0.000 0.420 39 W N 4.612 125.863 121.300 -0.080 0.000 2.915 39 W HA 0.779 nan 4.660 nan 0.000 0.337 39 W C -2.622 173.857 176.519 -0.067 0.000 1.102 39 W CA -2.328 54.941 57.345 -0.127 0.000 1.224 39 W CB 2.737 32.153 29.460 -0.074 0.000 1.416 39 W HN 0.373 8.387 8.180 -0.277 0.000 0.503 40 V N -3.997 116.030 119.914 0.189 0.000 2.735 40 V HA 0.622 nan 4.120 nan 0.000 0.310 40 V C -2.111 174.156 176.094 0.289 0.000 1.061 40 V CA -4.567 57.780 62.300 0.079 0.000 0.913 40 V CB 2.041 33.817 31.823 -0.079 0.000 1.005 40 V HN 0.925 9.227 8.190 0.187 0.000 0.428 41 P HA 0.247 nan 4.420 nan 0.000 0.268 41 P C -1.239 176.146 177.300 0.140 0.000 1.204 41 P CA -0.607 62.635 63.100 0.236 0.000 0.768 41 P CB 0.419 32.217 31.700 0.164 0.000 0.842 42 D N 1.846 122.301 120.400 0.092 0.000 2.344 42 D HA 0.034 nan 4.640 nan 0.000 0.244 42 D C 1.498 177.790 176.300 -0.013 0.000 1.134 42 D CA -0.438 53.573 54.000 0.019 0.000 0.930 42 D CB 1.738 42.531 40.800 -0.012 0.000 1.175 42 D HN 0.051 8.476 8.370 0.092 0.000 0.437 43 V N 2.289 122.166 119.914 -0.061 0.000 2.469 43 V HA -0.282 nan 4.120 nan 0.000 0.251 43 V C -0.235 175.835 176.094 -0.041 0.000 1.064 43 V CA 2.975 65.243 62.300 -0.054 0.000 1.066 43 V CB 0.235 32.008 31.823 -0.084 0.000 0.667 43 V HN 0.355 8.473 8.190 -0.119 0.000 0.461 44 N N -2.283 116.393 118.700 -0.041 0.000 2.380 44 N HA 0.109 nan 4.740 nan 0.000 0.255 44 N C -0.491 175.007 175.510 -0.020 0.000 1.158 44 N CA -0.835 52.198 53.050 -0.028 0.000 0.878 44 N CB -0.109 38.362 38.487 -0.027 0.000 1.138 44 N HN -0.574 8.001 8.380 -0.051 -0.225 0.509 45 I N 2.280 122.838 120.570 -0.020 0.000 2.752 45 I HA -0.282 nan 4.170 nan 0.000 0.287 45 I C -1.753 174.348 176.117 -0.027 0.000 1.188 45 I CA 0.760 62.051 61.300 -0.016 0.000 1.427 45 I CB 0.986 38.981 38.000 -0.009 0.000 1.365 45 I HN -0.547 7.501 8.210 -0.022 0.149 0.585 46 D N 8.866 129.256 120.400 -0.017 0.000 2.467 46 D HA 0.228 nan 4.640 nan 0.000 0.220 46 D C -1.313 174.979 176.300 -0.013 0.000 1.103 46 D CA -1.661 52.334 54.000 -0.008 0.000 0.886 46 D CB 0.353 41.158 40.800 0.008 0.000 1.025 46 D HN 0.205 8.446 8.370 -0.010 0.123 0.514 47 c N 4.992 123.561 118.600 -0.051 0.000 2.651 47 c HA -0.022 nan 4.570 nan 0.000 0.410 47 c C 0.154 174.353 174.090 0.181 0.000 1.372 47 c CA -0.896 55.375 56.329 -0.098 0.000 1.707 47 c CB -1.115 41.108 42.510 -0.478 0.000 2.501 47 c HN 0.488 8.680 8.230 -0.064 0.000 0.598 48 Q N 5.208 125.154 119.800 0.244 0.000 2.369 48 Q HA -0.019 nan 4.340 nan 0.000 0.247 48 Q C -0.608 175.613 176.000 0.367 0.000 1.083 48 Q CA -1.342 54.607 55.803 0.244 0.000 0.905 48 Q CB -0.934 27.893 28.738 0.149 0.000 1.305 48 Q HN 0.341 8.603 8.270 0.185 0.119 0.465 49 V N 5.490 125.570 119.914 0.275 0.000 2.540 49 V HA -0.079 nan 4.120 nan 0.000 0.297 49 V C -0.091 175.985 176.094 -0.030 0.000 1.024 49 V CA 1.368 63.717 62.300 0.082 0.000 1.105 49 V CB -0.214 31.658 31.823 0.082 0.000 0.938 49 V HN 0.258 8.584 8.190 0.227 0.000 0.482 50 T N 8.466 122.938 114.554 -0.135 0.000 3.058 50 T HA 0.270 nan 4.350 nan 0.000 0.278 50 T C -0.932 173.569 174.700 -0.332 0.000 0.974 50 T CA 0.247 62.251 62.100 -0.160 0.000 0.893 50 T CB 0.874 69.691 68.868 -0.085 0.000 1.138 50 T HN 0.721 9.166 8.240 -0.286 -0.377 0.529 51 Y N -0.378 119.812 120.300 -0.183 0.000 2.504 51 Y HA 0.305 nan 4.550 nan 0.000 0.344 51 Y C 0.182 176.012 175.900 -0.117 0.000 1.023 51 Y CA -1.533 56.484 58.100 -0.138 0.000 1.020 51 Y CB 3.015 41.380 38.460 -0.157 0.000 1.282 51 Y HN -0.329 8.133 8.280 -0.067 -0.223 0.454 52 S N 2.726 118.464 115.700 0.064 0.000 2.419 52 S HA -0.248 nan 4.470 nan 0.000 0.233 52 S C -0.070 174.546 174.600 0.026 0.000 1.016 52 S CA 2.434 60.650 58.200 0.027 0.000 0.974 52 S CB -0.080 63.131 63.200 0.018 0.000 0.786 52 S HN 0.380 8.732 8.310 0.070 0.000 0.492 53 D N -1.803 118.618 120.400 0.035 0.000 2.328 53 D HA 0.070 nan 4.640 nan 0.000 0.221 53 D C -0.707 175.588 176.300 -0.007 0.000 1.072 53 D CA -0.288 53.717 54.000 0.008 0.000 0.850 53 D CB -0.986 39.810 40.800 -0.005 0.000 0.922 53 D HN -0.212 8.175 8.370 0.071 0.026 0.516 54 Q N 0.624 120.410 119.800 -0.023 0.000 2.288 54 Q HA 0.017 nan 4.340 nan 0.000 0.254 54 Q C 0.224 176.252 176.000 0.048 0.000 0.932 54 Q CA 0.174 55.947 55.803 -0.051 0.000 0.902 54 Q CB 1.224 29.797 28.738 -0.275 0.000 1.203 54 Q HN -0.525 7.671 8.270 -0.011 0.067 0.415 55 T N 0.458 115.082 114.554 0.118 0.000 2.899 55 T HA 0.184 nan 4.350 nan 0.000 0.284 55 T C 1.048 175.890 174.700 0.237 0.000 1.004 55 T CA -1.661 60.520 62.100 0.135 0.000 1.043 55 T CB 1.684 70.614 68.868 0.103 0.000 1.013 55 T HN 0.084 8.404 8.240 0.134 0.000 0.518 56 A N 1.296 124.216 122.820 0.168 0.000 1.948 56 A HA -0.224 nan 4.320 nan 0.000 0.220 56 A C 1.101 178.759 177.584 0.124 0.000 1.177 56 A CA 2.834 54.972 52.037 0.169 0.000 0.636 56 A CB -0.570 18.485 19.000 0.091 0.000 0.815 56 A HN 0.552 8.770 8.150 0.114 0.000 0.449 57 D N -3.965 116.485 120.400 0.083 0.000 2.336 57 D HA -0.077 nan 4.640 nan 0.000 0.229 57 D C 1.263 177.549 176.300 -0.024 0.000 1.061 57 D CA -0.530 53.471 54.000 0.002 0.000 0.875 57 D CB -2.100 38.706 40.800 0.009 0.000 0.904 57 D HN 0.244 8.649 8.370 0.096 0.022 0.525 58 F N -0.818 119.149 119.950 0.027 0.000 2.141 58 F HA -0.349 nan 4.527 nan 0.000 0.300 58 F C 0.767 176.587 175.800 0.034 0.000 1.079 58 F CA 2.982 60.998 58.000 0.026 0.000 1.264 58 F CB -1.130 37.890 39.000 0.034 0.000 1.011 58 F HN -0.007 8.308 8.300 0.339 0.188 0.487 59 c N -4.781 113.257 118.600 -0.937 0.000 2.673 59 c HA 0.198 nan 4.570 nan 0.000 0.274 59 c C 0.542 174.491 174.090 -0.235 0.000 1.276 59 c CA -1.675 54.288 56.329 -0.610 0.000 1.701 59 c CB -1.169 40.848 42.510 -0.822 0.000 1.836 59 c HN -0.555 6.937 8.230 -1.180 0.029 0.596 60 K N -0.622 119.677 120.400 -0.167 0.000 2.414 60 K HA 0.207 nan 4.320 nan 0.000 0.204 60 K C 1.058 177.629 176.600 -0.049 0.000 1.026 60 K CA 0.097 56.334 56.287 -0.082 0.000 1.108 60 K CB -0.061 32.397 32.500 -0.070 0.000 0.855 60 K HN 0.010 7.993 8.250 -0.173 0.163 0.517 61 Q N -1.119 118.656 119.800 -0.043 0.000 2.425 61 Q HA -0.081 nan 4.340 nan 0.000 0.204 61 Q C 0.742 176.722 176.000 -0.032 0.000 0.933 61 Q CA 1.365 57.153 55.803 -0.024 0.000 0.939 61 Q CB -0.371 28.365 28.738 -0.003 0.000 1.044 61 Q HN -0.225 7.945 8.270 -0.053 0.068 0.513 62 K N -1.914 118.463 120.400 -0.039 0.000 2.440 62 K HA 0.270 nan 4.320 nan 0.000 0.206 62 K C -1.276 175.294 176.600 -0.051 0.000 1.025 62 K CA -1.191 55.064 56.287 -0.053 0.000 1.135 62 K CB 0.421 32.883 32.500 -0.064 0.000 0.856 62 K HN 0.060 8.249 8.250 -0.040 0.036 0.502 63 G N -1.190 107.588 108.800 -0.036 0.000 2.617 63 G HA2 -0.328 nan 3.960 nan 0.000 0.686 63 G HA3 -0.328 nan 3.960 nan 0.000 0.686 63 G C -2.154 172.742 174.900 -0.008 0.000 1.214 63 G CA -0.295 44.790 45.100 -0.024 0.000 0.796 63 G HN -0.778 7.411 8.290 -0.034 0.080 0.654 64 T N -3.736 110.826 114.554 0.012 0.000 2.887 64 T HA 0.610 nan 4.350 nan 0.000 0.292 64 T C -1.629 173.128 174.700 0.095 0.000 1.087 64 T CA -2.392 59.732 62.100 0.040 0.000 1.009 64 T CB 3.402 72.277 68.868 0.012 0.000 1.203 64 T HN -0.021 8.226 8.240 0.011 0.000 0.518 65 Y N 1.289 121.553 120.300 -0.061 0.000 2.335 65 Y HA 0.211 nan 4.550 nan 0.000 0.338 65 Y C -2.798 173.039 175.900 -0.106 0.000 0.977 65 Y CA -2.258 55.788 58.100 -0.090 0.000 1.114 65 Y CB 2.778 41.166 38.460 -0.121 0.000 1.182 65 Y HN 0.942 9.202 8.280 0.145 0.107 0.463 66 D N 7.778 127.912 120.400 -0.443 0.000 2.440 66 D HA 0.511 nan 4.640 nan 0.000 0.239 66 D C -1.183 174.638 176.300 -0.799 0.000 1.084 66 D CA -3.814 49.885 54.000 -0.501 0.000 0.843 66 D CB 2.106 42.778 40.800 -0.214 0.000 1.097 66 D HN 0.520 9.203 8.370 -0.160 -0.409 0.531 67 P HA -0.117 nan 4.420 nan 0.000 0.217 67 P C 0.684 177.862 177.300 -0.203 0.000 1.150 67 P CA 1.781 64.471 63.100 -0.684 0.000 0.832 67 P CB 0.459 31.895 31.700 -0.440 0.000 0.787 68 S N -2.004 113.601 115.700 -0.159 0.000 2.474 68 S HA -0.213 nan 4.470 nan 0.000 0.235 68 S C 1.868 176.438 174.600 -0.049 0.000 0.997 68 S CA 2.180 60.341 58.200 -0.065 0.000 0.949 68 S CB -0.782 62.386 63.200 -0.054 0.000 0.766 68 S HN -0.264 8.114 8.310 -0.203 -0.190 0.517 69 G N 0.783 109.539 108.800 -0.073 0.000 2.598 69 G HA2 -0.106 nan 3.960 nan 0.000 0.215 69 G HA3 -0.106 nan 3.960 nan 0.000 0.215 69 G C -1.321 173.582 174.900 0.005 0.000 1.131 69 G CA -0.178 44.903 45.100 -0.031 0.000 0.785 69 G HN -0.532 7.526 8.290 -0.134 0.151 0.539 70 S N 0.002 115.716 115.700 0.024 0.000 2.437 70 S HA 0.214 nan 4.470 nan 0.000 0.305 70 S C 1.130 175.760 174.600 0.050 0.000 1.109 70 S CA -2.129 56.106 58.200 0.059 0.000 1.099 70 S CB 0.776 64.053 63.200 0.128 0.000 1.004 70 S HN -0.810 7.444 8.310 0.001 0.057 0.475 71 S N 9.193 124.914 115.700 0.035 0.000 2.453 71 S HA -0.095 nan 4.470 nan 0.000 0.231 71 S C 0.756 175.377 174.600 0.035 0.000 1.005 71 S CA 2.381 60.597 58.200 0.028 0.000 0.949 71 S CB 0.203 63.413 63.200 0.016 0.000 0.774 71 S HN 0.755 9.083 8.310 0.030 0.000 0.510 72 A N 0.856 123.704 122.820 0.045 0.000 2.218 72 A HA 0.135 nan 4.320 nan 0.000 0.209 72 A C -0.642 176.988 177.584 0.077 0.000 1.168 72 A CA -0.541 51.523 52.037 0.046 0.000 0.804 72 A CB 0.287 19.306 19.000 0.032 0.000 0.834 72 A HN -0.378 7.764 8.150 0.047 0.036 0.482 73 S N -0.869 114.904 115.700 0.122 0.000 2.516 73 S HA -0.168 nan 4.470 nan 0.000 0.282 73 S C -0.313 174.377 174.600 0.150 0.000 1.286 73 S CA 0.397 58.725 58.200 0.214 0.000 1.066 73 S CB 0.202 63.583 63.200 0.302 0.000 0.884 73 S HN -0.795 7.422 8.310 0.110 0.159 0.491 74 Q N 5.409 125.280 119.800 0.117 0.000 2.341 74 Q HA 0.131 nan 4.340 nan 0.000 0.268 74 Q C -1.518 174.340 176.000 -0.237 0.000 1.013 74 Q CA -1.133 54.652 55.803 -0.030 0.000 0.798 74 Q CB 3.068 31.787 28.738 -0.031 0.000 1.253 74 Q HN 0.646 8.916 8.270 0.175 0.105 0.457 75 D N 5.319 125.463 120.400 -0.427 0.000 2.343 75 D HA -0.027 nan 4.640 nan 0.000 0.255 75 D C -0.345 175.691 176.300 -0.439 0.000 1.187 75 D CA 0.014 53.496 54.000 -0.864 0.000 0.875 75 D CB 0.054 40.494 40.800 -0.600 0.000 1.136 75 D HN 0.363 8.583 8.370 -0.249 0.000 0.469 76 L N 4.317 125.305 121.223 -0.391 0.000 2.558 76 L HA 0.002 nan 4.340 nan 0.000 0.225 76 L C 1.103 177.894 176.870 -0.132 0.000 1.128 76 L CA 0.158 54.885 54.840 -0.188 0.000 0.868 76 L CB 0.247 42.227 42.059 -0.131 0.000 1.006 76 L HN 0.206 8.024 8.230 -0.527 0.096 0.454 77 N N -3.905 114.702 118.700 -0.155 0.000 2.927 77 N HA -0.304 nan 4.740 nan 0.000 0.220 77 N C -0.460 175.035 175.510 -0.025 0.000 0.845 77 N CA 2.399 55.402 53.050 -0.079 0.000 1.089 77 N CB -1.828 36.621 38.487 -0.064 0.000 0.994 77 N HN 0.516 9.001 8.380 -0.253 -0.257 0.616 78 T N 5.258 119.803 114.554 -0.014 0.000 2.884 78 T HA 0.340 nan 4.350 nan 0.000 0.298 78 T C -1.944 172.796 174.700 0.066 0.000 0.998 78 T CA -0.468 61.646 62.100 0.024 0.000 1.124 78 T CB 0.406 69.292 68.868 0.030 0.000 0.931 78 T HN -0.532 7.582 8.240 -0.035 0.105 0.531 79 P HA 0.393 nan 4.420 nan 0.000 0.273 79 P C -1.999 175.414 177.300 0.187 0.000 1.250 79 P CA -0.236 62.927 63.100 0.105 0.000 0.793 79 P CB 0.734 32.465 31.700 0.052 0.000 1.011 80 F N 0.495 120.452 119.950 0.010 0.000 2.596 80 F HA 0.319 nan 4.527 nan 0.000 0.311 80 F C -2.570 173.209 175.800 -0.034 0.000 1.116 80 F CA -0.691 57.313 58.000 0.007 0.000 0.957 80 F CB 3.371 42.389 39.000 0.030 0.000 1.250 80 F HN 0.203 8.619 8.300 0.194 0.000 0.444 81 S N 7.379 122.546 115.700 -0.889 0.000 2.614 81 S HA 0.620 nan 4.470 nan 0.000 0.275 81 S C -1.854 172.200 174.600 -0.911 0.000 1.161 81 S CA -0.829 56.971 58.200 -0.667 0.000 0.969 81 S CB 1.979 64.984 63.200 -0.326 0.000 1.059 81 S HN 0.129 7.759 8.310 -1.133 0.000 0.482 82 I N 6.801 126.915 120.570 -0.760 0.000 2.533 82 I HA 0.351 nan 4.170 nan 0.000 0.290 82 I C -2.581 173.241 176.117 -0.491 0.000 1.056 82 I CA -1.486 59.446 61.300 -0.614 0.000 1.057 82 I CB 4.068 41.792 38.000 -0.459 0.000 1.240 82 I HN 0.987 8.845 8.210 -0.587 0.000 0.423 83 G N 5.683 114.206 108.800 -0.461 0.000 2.461 83 G HA2 0.553 nan 3.960 nan 0.000 0.323 83 G HA3 0.553 nan 3.960 nan 0.000 0.323 83 G C -1.528 173.125 174.900 -0.412 0.000 1.229 83 G CA -0.801 44.107 45.100 -0.319 0.000 0.941 83 G HN -0.113 7.923 8.290 -0.424 0.000 0.477 84 Y N 3.558 123.872 120.300 0.022 0.000 2.545 84 Y HA 0.163 nan 4.550 nan 0.000 0.324 84 Y C 1.540 177.450 175.900 0.016 0.000 1.220 84 Y CA -1.524 56.601 58.100 0.043 0.000 1.290 84 Y CB 1.922 40.432 38.460 0.083 0.000 1.355 84 Y HN 0.779 9.017 8.280 0.117 0.112 0.516 85 G N -0.493 108.429 108.800 0.203 0.000 2.527 85 G HA2 -0.365 nan 3.960 nan 0.000 0.219 85 G HA3 -0.365 nan 3.960 nan 0.000 0.219 85 G C -0.291 174.628 174.900 0.032 0.000 1.117 85 G CA 1.724 46.867 45.100 0.071 0.000 0.759 85 G HN 0.627 9.094 8.290 0.294 0.000 0.556 86 D N -1.876 118.568 120.400 0.074 0.000 2.398 86 D HA 0.024 nan 4.640 nan 0.000 0.210 86 D C 0.987 177.320 176.300 0.054 0.000 1.094 86 D CA -1.083 52.944 54.000 0.044 0.000 0.839 86 D CB -0.492 40.340 40.800 0.052 0.000 0.963 86 D HN -0.567 7.829 8.370 0.143 0.060 0.506 87 G N -0.538 108.303 108.800 0.069 0.000 2.259 87 G HA2 -0.334 nan 3.960 nan 0.000 0.217 87 G HA3 -0.334 nan 3.960 nan 0.000 0.217 87 G C 0.118 175.066 174.900 0.079 0.000 1.001 87 G CA -0.191 44.939 45.100 0.050 0.000 0.627 87 G HN -0.109 8.178 8.290 0.085 0.054 0.501 88 S N 3.895 119.679 115.700 0.140 0.000 2.558 88 S HA -0.100 nan 4.470 nan 0.000 0.287 88 S C -1.124 173.609 174.600 0.221 0.000 1.321 88 S CA 2.235 60.551 58.200 0.194 0.000 1.048 88 S CB 0.317 63.666 63.200 0.248 0.000 0.844 88 S HN -0.554 7.939 8.310 0.139 -0.100 0.512 89 S N 1.548 117.337 115.700 0.149 0.000 2.596 89 S HA 0.773 nan 4.470 nan 0.000 0.270 89 S C -1.933 172.625 174.600 -0.071 0.000 1.155 89 S CA -0.618 57.599 58.200 0.029 0.000 0.827 89 S CB 3.040 66.205 63.200 -0.059 0.000 1.130 89 S HN -0.101 8.285 8.310 0.128 0.000 0.467 90 S N -0.553 115.003 115.700 -0.240 0.000 2.548 90 S HA 0.668 nan 4.470 nan 0.000 0.276 90 S C -2.350 172.086 174.600 -0.274 0.000 1.129 90 S CA -0.243 57.695 58.200 -0.436 0.000 0.931 90 S CB 3.571 66.055 63.200 -1.193 0.000 1.068 90 S HN 0.615 8.772 8.310 -0.255 0.000 0.480 91 Q N 1.995 121.703 119.800 -0.154 0.000 2.397 91 Q HA 0.896 nan 4.340 nan 0.000 0.275 91 Q C -1.290 174.750 176.000 0.066 0.000 1.090 91 Q CA -1.983 53.798 55.803 -0.036 0.000 0.809 91 Q CB 4.253 32.952 28.738 -0.065 0.000 1.362 91 Q HN 0.026 8.195 8.270 -0.168 0.000 0.431 92 G N -0.478 108.429 108.800 0.178 0.000 2.562 92 G HA2 0.428 nan 3.960 nan 0.000 0.190 92 G HA3 0.428 nan 3.960 nan 0.000 0.190 92 G C -2.631 172.393 174.900 0.207 0.000 1.196 92 G CA 0.656 45.859 45.100 0.172 0.000 0.986 92 G HN 0.681 8.987 8.290 0.212 0.111 0.512 93 T N 2.317 117.003 114.554 0.220 0.000 2.933 93 T HA 0.621 nan 4.350 nan 0.000 0.305 93 T C -0.919 173.927 174.700 0.244 0.000 1.092 93 T CA 0.064 62.296 62.100 0.219 0.000 1.008 93 T CB 2.781 71.785 68.868 0.226 0.000 1.102 93 T HN -0.212 8.154 8.240 0.211 0.000 0.469 94 L N 3.252 124.558 121.223 0.138 0.000 2.439 94 L HA 0.481 nan 4.340 nan 0.000 0.269 94 L C -0.879 176.056 176.870 0.107 0.000 1.179 94 L CA 0.596 55.473 54.840 0.060 0.000 0.828 94 L CB 0.571 42.600 42.059 -0.049 0.000 1.106 94 L HN 0.661 8.958 8.230 0.112 0.000 0.467 95 Y N 1.211 121.468 120.300 -0.072 0.000 2.669 95 Y HA 0.562 nan 4.550 nan 0.000 0.335 95 Y C -1.492 174.367 175.900 -0.070 0.000 1.116 95 Y CA -1.237 56.851 58.100 -0.019 0.000 1.081 95 Y CB 4.979 43.492 38.460 0.088 0.000 1.297 95 Y HN 0.801 9.153 8.280 0.120 0.000 0.484 96 K N -0.734 119.739 120.400 0.121 0.000 2.427 96 K HA 0.571 nan 4.320 nan 0.000 0.252 96 K C -2.345 174.307 176.600 0.087 0.000 0.931 96 K CA -1.034 55.277 56.287 0.039 0.000 0.793 96 K CB 3.594 36.092 32.500 -0.002 0.000 1.211 96 K HN 0.385 8.637 8.250 0.160 0.094 0.426 97 D N 1.632 122.052 120.400 0.033 0.000 2.738 97 D HA 0.342 nan 4.640 nan 0.000 0.308 97 D C -2.225 174.061 176.300 -0.023 0.000 1.311 97 D CA -0.903 53.117 54.000 0.033 0.000 0.799 97 D CB 3.931 44.762 40.800 0.051 0.000 1.332 97 D HN 0.414 8.745 8.370 -0.004 0.037 0.441 98 T N 1.223 115.761 114.554 -0.026 0.000 2.869 98 T HA 0.375 nan 4.350 nan 0.000 0.295 98 T C -0.874 173.774 174.700 -0.087 0.000 0.987 98 T CA 1.079 63.145 62.100 -0.057 0.000 1.109 98 T CB 0.586 69.426 68.868 -0.045 0.000 0.932 98 T HN 0.413 8.652 8.240 -0.002 0.000 0.518 99 V N 5.549 125.395 119.914 -0.113 0.000 2.709 99 V HA 0.792 nan 4.120 nan 0.000 0.308 99 V C -1.627 174.334 176.094 -0.222 0.000 1.062 99 V CA -1.237 60.995 62.300 -0.112 0.000 0.901 99 V CB 3.743 35.541 31.823 -0.042 0.000 1.003 99 V HN 0.586 8.701 8.190 -0.124 0.000 0.425 100 G N 3.561 112.245 108.800 -0.194 0.000 2.571 100 G HA2 1.060 nan 3.960 nan 0.000 0.304 100 G HA3 1.060 nan 3.960 nan 0.000 0.304 100 G C -3.098 171.681 174.900 -0.201 0.000 1.314 100 G CA -1.253 43.637 45.100 -0.349 0.000 0.975 100 G HN 0.766 8.892 8.290 -0.086 0.113 0.485 101 F N -3.006 116.917 119.950 -0.045 0.000 2.725 101 F HA 0.416 nan 4.527 nan 0.000 0.311 101 F C -0.190 175.615 175.800 0.007 0.000 1.121 101 F CA -1.507 56.484 58.000 -0.015 0.000 0.978 101 F CB 1.415 40.407 39.000 -0.014 0.000 1.274 101 F HN 0.385 8.216 8.300 -0.782 0.000 0.440 102 G N 1.455 110.423 108.800 0.280 0.000 2.296 102 G HA2 -0.502 nan 3.960 nan 0.000 0.282 102 G HA3 -0.502 nan 3.960 nan 0.000 0.282 102 G C 0.229 175.187 174.900 0.098 0.000 1.014 102 G CA 0.876 46.101 45.100 0.208 0.000 0.812 102 G HN 0.978 9.425 8.290 0.262 0.000 0.508 103 G N -4.739 104.078 108.800 0.028 0.000 2.199 103 G HA2 -0.448 nan 3.960 nan 0.000 0.254 103 G HA3 -0.448 nan 3.960 nan 0.000 0.254 103 G C -0.107 174.752 174.900 -0.067 0.000 0.982 103 G CA -0.172 44.922 45.100 -0.011 0.000 0.632 103 G HN -0.082 8.188 8.290 0.026 0.036 0.529 104 V N -4.527 115.300 119.914 -0.145 0.000 2.994 104 V HA 0.647 nan 4.120 nan 0.000 0.318 104 V C -1.899 173.988 176.094 -0.345 0.000 1.085 104 V CA -2.946 59.226 62.300 -0.213 0.000 0.998 104 V CB 3.241 34.940 31.823 -0.207 0.000 1.063 104 V HN -0.346 7.685 8.190 -0.157 0.064 0.447 105 S N 0.276 115.808 115.700 -0.281 0.000 2.557 105 S HA 0.824 nan 4.470 nan 0.000 0.291 105 S C -1.495 172.960 174.600 -0.242 0.000 1.116 105 S CA -0.581 57.453 58.200 -0.277 0.000 0.992 105 S CB 1.755 64.857 63.200 -0.164 0.000 1.028 105 S HN 0.042 8.228 8.310 -0.207 0.000 0.484 106 I N 2.348 122.764 120.570 -0.257 0.000 2.404 106 I HA 0.497 nan 4.170 nan 0.000 0.293 106 I C -1.300 174.753 176.117 -0.106 0.000 0.992 106 I CA -1.979 59.223 61.300 -0.164 0.000 1.149 106 I CB 2.061 39.969 38.000 -0.153 0.000 1.315 106 I HN 0.999 9.023 8.210 -0.309 0.000 0.446 107 K N 7.231 127.590 120.400 -0.069 0.000 2.098 107 K HA 0.092 nan 4.320 nan 0.000 0.257 107 K C -0.651 175.933 176.600 -0.027 0.000 0.999 107 K CA -0.881 55.379 56.287 -0.044 0.000 0.924 107 K CB 0.265 32.745 32.500 -0.033 0.000 1.028 107 K HN 0.091 8.576 8.250 -0.066 -0.274 0.466 108 N N -3.007 115.683 118.700 -0.017 0.000 2.710 108 N HA -0.362 nan 4.740 nan 0.000 0.249 108 N C -0.907 174.598 175.510 -0.008 0.000 1.059 108 N CA 1.053 54.099 53.050 -0.007 0.000 0.720 108 N CB -0.904 37.582 38.487 -0.003 0.000 0.983 108 N HN 0.202 8.573 8.380 -0.015 0.000 0.544 109 Q N -0.899 118.890 119.800 -0.017 0.000 2.286 109 Q HA 0.103 nan 4.340 nan 0.000 0.257 109 Q C -0.626 175.348 176.000 -0.043 0.000 0.941 109 Q CA -0.287 55.509 55.803 -0.013 0.000 0.912 109 Q CB 1.022 29.750 28.738 -0.016 0.000 1.192 109 Q HN -0.305 7.843 8.270 -0.025 0.107 0.410 110 V N 8.177 128.046 119.914 -0.076 0.000 2.439 110 V HA 0.109 nan 4.120 nan 0.000 0.271 110 V C -1.084 174.866 176.094 -0.241 0.000 1.040 110 V CA 0.923 63.078 62.300 -0.241 0.000 1.002 110 V CB -1.415 30.060 31.823 -0.580 0.000 1.000 110 V HN 0.597 8.779 8.190 -0.013 0.000 0.477 111 L N 2.590 123.699 121.223 -0.190 0.000 2.359 111 L HA 0.987 nan 4.340 nan 0.000 0.256 111 L C -2.137 174.621 176.870 -0.187 0.000 1.026 111 L CA -1.768 52.966 54.840 -0.177 0.000 0.828 111 L CB 3.796 45.752 42.059 -0.171 0.000 1.406 111 L HN 0.191 8.344 8.230 -0.128 0.000 0.413 112 A N -2.042 120.625 122.820 -0.254 0.000 2.292 112 A HA 0.456 nan 4.320 nan 0.000 0.319 112 A C -2.280 175.285 177.584 -0.030 0.000 1.206 112 A CA -1.429 50.445 52.037 -0.272 0.000 0.835 112 A CB 1.685 20.136 19.000 -0.915 0.000 1.164 112 A HN 0.787 8.698 8.150 -0.219 0.107 0.505 113 D N 4.313 124.747 120.400 0.057 0.000 2.396 113 D HA 0.413 nan 4.640 nan 0.000 0.225 113 D C -1.013 175.353 176.300 0.110 0.000 1.121 113 D CA -1.139 52.910 54.000 0.081 0.000 0.853 113 D CB 1.554 42.283 40.800 -0.118 0.000 1.043 113 D HN 0.140 8.584 8.370 0.124 0.000 0.500 114 V N 1.666 121.670 119.914 0.149 0.000 2.406 114 V HA 0.555 nan 4.120 nan 0.000 0.272 114 V C -0.911 175.221 176.094 0.063 0.000 1.043 114 V CA -2.315 60.042 62.300 0.094 0.000 0.915 114 V CB 0.462 32.282 31.823 -0.004 0.000 0.988 114 V HN 0.303 8.625 8.190 0.220 0.000 0.466 115 D N 5.240 125.662 120.400 0.038 0.000 2.360 115 D HA 0.123 nan 4.640 nan 0.000 0.210 115 D C -0.418 175.884 176.300 0.003 0.000 1.047 115 D CA 0.748 54.761 54.000 0.021 0.000 0.854 115 D CB 1.114 41.929 40.800 0.026 0.000 0.936 115 D HN 0.055 8.451 8.370 0.043 0.000 0.514 116 S N -2.221 113.470 115.700 -0.014 0.000 2.652 116 S HA 0.357 nan 4.470 nan 0.000 0.273 116 S C -2.510 172.059 174.600 -0.052 0.000 1.172 116 S CA -0.325 57.863 58.200 -0.021 0.000 1.009 116 S CB 1.080 64.274 63.200 -0.011 0.000 1.094 116 S HN -0.807 7.439 8.310 -0.023 0.050 0.471 117 T N 5.883 120.419 114.554 -0.030 0.000 2.885 117 T HA 0.543 nan 4.350 nan 0.000 0.322 117 T C -0.555 174.207 174.700 0.103 0.000 1.387 117 T CA -1.237 60.849 62.100 -0.023 0.000 1.041 117 T CB 2.461 71.258 68.868 -0.119 0.000 1.287 117 T HN -0.057 8.176 8.240 -0.012 0.000 0.491 118 S N 5.137 120.944 115.700 0.178 0.000 2.524 118 S HA 0.255 nan 4.470 nan 0.000 0.216 118 S C 0.700 175.565 174.600 0.443 0.000 0.987 118 S CA 0.914 59.325 58.200 0.351 0.000 0.909 118 S CB 0.784 64.122 63.200 0.230 0.000 0.781 118 S HN 0.116 8.496 8.310 0.116 0.000 0.521 119 I N 3.679 124.448 120.570 0.331 0.000 2.529 119 I HA -0.157 nan 4.170 nan 0.000 0.284 119 I C -0.189 176.136 176.117 0.348 0.000 1.082 119 I CA 1.227 62.750 61.300 0.371 0.000 1.406 119 I CB 0.382 38.672 38.000 0.483 0.000 1.405 119 I HN -0.456 7.862 8.210 0.251 0.042 0.548 120 D N 2.789 123.369 120.400 0.299 0.000 2.117 120 D HA -0.244 nan 4.640 nan 0.000 0.197 120 D C -0.768 175.576 176.300 0.074 0.000 0.987 120 D CA 2.811 56.926 54.000 0.193 0.000 0.829 120 D CB 0.638 41.546 40.800 0.179 0.000 0.961 120 D HN 0.479 9.023 8.370 0.291 0.000 0.460 121 Q N -5.156 114.672 119.800 0.046 0.000 2.544 121 Q HA 0.393 nan 4.340 nan 0.000 0.291 121 Q C -1.066 174.736 176.000 -0.330 0.000 1.068 121 Q CA -1.747 54.007 55.803 -0.082 0.000 0.785 121 Q CB 3.434 32.106 28.738 -0.110 0.000 1.481 121 Q HN -0.816 7.503 8.270 0.082 0.000 0.430 122 G N -2.200 106.298 108.800 -0.504 0.000 2.569 122 G HA2 0.255 nan 3.960 nan 0.000 0.249 122 G HA3 0.255 nan 3.960 nan 0.000 0.249 122 G C -1.813 172.462 174.900 -1.041 0.000 1.216 122 G CA -0.542 43.891 45.100 -1.112 0.000 0.845 122 G HN 0.226 8.337 8.290 -0.299 0.000 0.568 123 I N 0.179 119.884 120.570 -1.441 0.000 2.436 123 I HA 0.304 nan 4.170 nan 0.000 0.289 123 I C -1.560 174.294 176.117 -0.439 0.000 1.010 123 I CA -1.108 59.755 61.300 -0.727 0.000 1.098 123 I CB 3.083 40.803 38.000 -0.466 0.000 1.266 123 I HN -0.261 6.514 8.210 -2.392 0.000 0.434 124 L N 9.013 130.075 121.223 -0.268 0.000 2.328 124 L HA 0.427 nan 4.340 nan 0.000 0.280 124 L C -1.331 175.472 176.870 -0.112 0.000 1.111 124 L CA -1.857 52.877 54.840 -0.177 0.000 0.909 124 L CB 0.231 42.174 42.059 -0.193 0.000 1.277 124 L HN 0.622 8.594 8.230 -0.258 0.103 0.433 125 G N 5.250 114.036 108.800 -0.024 0.000 2.380 125 G HA2 0.118 nan 3.960 nan 0.000 0.262 125 G HA3 0.118 nan 3.960 nan 0.000 0.262 125 G C -1.579 173.302 174.900 -0.031 0.000 1.243 125 G CA -0.042 45.069 45.100 0.019 0.000 0.865 125 G HN -0.194 8.012 8.290 0.011 0.091 0.513 126 V N -3.331 116.529 119.914 -0.090 0.000 3.078 126 V HA 0.606 nan 4.120 nan 0.000 0.344 126 V C 0.133 176.201 176.094 -0.043 0.000 1.409 126 V CA -2.579 59.646 62.300 -0.125 0.000 1.146 126 V CB -0.746 30.861 31.823 -0.360 0.000 1.126 126 V HN 0.063 8.196 8.190 -0.095 0.000 0.513 127 G N 1.754 110.540 108.800 -0.023 0.000 2.508 127 G HA2 0.047 nan 3.960 nan 0.000 0.278 127 G HA3 0.047 nan 3.960 nan 0.000 0.278 127 G C -1.240 173.644 174.900 -0.026 0.000 1.389 127 G CA -0.957 44.118 45.100 -0.042 0.000 1.050 127 G HN -0.466 7.820 8.290 -0.007 0.000 0.522 128 Y N -1.630 118.703 120.300 0.054 0.000 2.683 128 Y HA -0.149 nan 4.550 nan 0.000 0.340 128 Y C 1.716 177.613 175.900 -0.006 0.000 1.245 128 Y CA 0.339 58.458 58.100 0.031 0.000 1.485 128 Y CB 0.655 39.131 38.460 0.026 0.000 1.328 128 Y HN 0.231 8.504 8.280 -0.012 0.000 0.603 129 K N 4.084 124.594 120.400 0.182 0.000 2.209 129 K HA -0.303 nan 4.320 nan 0.000 0.204 129 K C 1.261 177.861 176.600 0.000 0.000 1.048 129 K CA 3.169 59.468 56.287 0.019 0.000 0.940 129 K CB -0.284 32.220 32.500 0.006 0.000 0.729 129 K HN 0.481 8.886 8.250 0.259 0.000 0.451 130 T N -6.612 107.975 114.554 0.056 0.000 3.072 130 T HA -0.120 nan 4.350 nan 0.000 0.266 130 T C 0.819 175.536 174.700 0.029 0.000 1.127 130 T CA 1.787 63.895 62.100 0.014 0.000 1.107 130 T CB -0.952 67.898 68.868 -0.029 0.000 0.910 130 T HN 0.128 8.418 8.240 0.116 0.020 0.513 131 N N 0.956 119.697 118.700 0.069 0.000 2.279 131 N HA 0.109 nan 4.740 nan 0.000 0.226 131 N C -1.045 174.496 175.510 0.050 0.000 1.126 131 N CA -1.212 51.879 53.050 0.069 0.000 0.846 131 N CB 0.869 39.426 38.487 0.117 0.000 1.050 131 N HN -0.441 7.830 8.380 0.105 0.172 0.502 132 E N -0.543 119.666 120.200 0.014 0.000 2.373 132 E HA -0.042 nan 4.350 nan 0.000 0.263 132 E C -0.567 176.077 176.600 0.073 0.000 1.073 132 E CA 0.096 56.513 56.400 0.029 0.000 0.894 132 E CB 0.782 30.401 29.700 -0.135 0.000 1.008 132 E HN -0.833 7.443 8.360 -0.012 0.076 0.420 133 A N 2.294 125.199 122.820 0.143 0.000 2.229 133 A HA 0.302 nan 4.320 nan 0.000 0.211 133 A C 0.780 178.425 177.584 0.101 0.000 1.193 133 A CA 0.617 52.669 52.037 0.026 0.000 0.879 133 A CB 1.243 20.157 19.000 -0.143 0.000 0.911 133 A HN 0.550 9.390 8.150 0.261 -0.534 0.492 134 G N -1.694 107.375 108.800 0.449 0.000 3.327 134 G HA2 0.116 nan 3.960 nan 0.000 0.240 134 G HA3 0.116 nan 3.960 nan 0.000 0.240 134 G C -0.632 174.568 174.900 0.499 0.000 1.222 134 G CA -0.636 44.846 45.100 0.638 0.000 0.871 134 G HN -0.534 8.354 8.290 0.547 -0.269 0.525 135 G N 0.486 109.469 108.800 0.306 0.000 2.456 135 G HA2 -0.169 nan 3.960 nan 0.000 0.204 135 G HA3 -0.169 nan 3.960 nan 0.000 0.204 135 G C -1.310 173.688 174.900 0.163 0.000 1.193 135 G CA -0.309 44.934 45.100 0.240 0.000 1.220 135 G HN -0.474 7.864 8.290 0.213 0.079 0.565 136 S N 4.077 119.892 115.700 0.193 0.000 2.381 136 S HA 0.335 nan 4.470 nan 0.000 0.193 136 S C -1.286 173.406 174.600 0.152 0.000 1.287 136 S CA -0.159 58.088 58.200 0.079 0.000 1.199 136 S CB 0.079 63.317 63.200 0.064 0.000 1.214 136 S HN 0.168 8.648 8.310 0.283 0.000 0.444 137 Y N 0.086 120.424 120.300 0.063 0.000 2.705 137 Y HA 0.257 nan 4.550 nan 0.000 0.332 137 Y C -2.546 173.388 175.900 0.057 0.000 1.157 137 Y CA -1.969 56.163 58.100 0.055 0.000 1.091 137 Y CB 1.227 39.719 38.460 0.054 0.000 1.301 137 Y HN 0.185 8.608 8.280 -0.352 -0.354 0.488 138 D N 1.087 121.653 120.400 0.276 0.000 2.316 138 D HA 0.031 nan 4.640 nan 0.000 0.245 138 D C -0.331 176.115 176.300 0.243 0.000 1.171 138 D CA -0.071 54.023 54.000 0.157 0.000 0.856 138 D CB 0.378 41.259 40.800 0.135 0.000 1.090 138 D HN 0.073 8.675 8.370 0.386 0.000 0.476 139 N N 1.495 120.234 118.700 0.065 0.000 2.413 139 N HA 0.043 nan 4.740 nan 0.000 0.266 139 N C 1.034 176.602 175.510 0.096 0.000 1.238 139 N CA -1.099 52.027 53.050 0.128 0.000 0.972 139 N CB 0.598 39.091 38.487 0.010 0.000 1.210 139 N HN -0.300 8.067 8.380 -0.022 0.000 0.547 140 V N 0.222 120.180 119.914 0.072 0.000 2.250 140 V HA -0.356 nan 4.120 nan 0.000 0.253 140 V C 0.159 176.239 176.094 -0.023 0.000 1.065 140 V CA 6.140 68.450 62.300 0.016 0.000 1.039 140 V CB -2.464 29.338 31.823 -0.035 0.000 0.647 140 V HN 0.831 9.075 8.190 0.090 0.000 0.446 141 P HA -0.207 nan 4.420 nan 0.000 0.216 141 P C 1.562 178.911 177.300 0.081 0.000 1.150 141 P CA 3.080 66.221 63.100 0.068 0.000 0.837 141 P CB -0.667 31.145 31.700 0.187 0.000 0.786 142 V N -2.723 117.234 119.914 0.072 0.000 2.307 142 V HA -0.390 nan 4.120 nan 0.000 0.245 142 V C 2.115 178.242 176.094 0.055 0.000 1.045 142 V CA 4.563 66.905 62.300 0.070 0.000 1.024 142 V CB -0.782 31.080 31.823 0.065 0.000 0.651 142 V HN -0.547 7.825 8.190 0.066 -0.142 0.449 143 T N 2.582 117.166 114.554 0.050 0.000 2.833 143 T HA -0.326 nan 4.350 nan 0.000 0.269 143 T C 1.855 176.562 174.700 0.012 0.000 1.054 143 T CA 4.964 67.085 62.100 0.035 0.000 1.135 143 T CB -0.654 68.237 68.868 0.038 0.000 0.869 143 T HN -0.080 8.195 8.240 0.058 0.000 0.466 144 L N -0.177 121.047 121.223 0.002 0.000 2.042 144 L HA -0.463 nan 4.340 nan 0.000 0.210 144 L C 1.337 178.217 176.870 0.018 0.000 1.076 144 L CA 3.786 58.618 54.840 -0.013 0.000 0.749 144 L CB -0.373 41.663 42.059 -0.038 0.000 0.893 144 L HN 0.259 8.481 8.230 0.004 0.010 0.432 145 K N -1.348 119.077 120.400 0.041 0.000 2.031 145 K HA -0.302 nan 4.320 nan 0.000 0.205 145 K C 2.915 179.536 176.600 0.036 0.000 1.049 145 K CA 3.063 59.380 56.287 0.050 0.000 0.939 145 K CB -0.406 32.133 32.500 0.065 0.000 0.717 145 K HN -0.649 7.616 8.250 0.047 0.013 0.438 146 K N -0.516 119.903 120.400 0.033 0.000 2.147 146 K HA -0.253 nan 4.320 nan 0.000 0.205 146 K C 2.245 178.855 176.600 0.016 0.000 1.049 146 K CA 2.603 58.906 56.287 0.027 0.000 0.936 146 K CB -0.021 32.498 32.500 0.032 0.000 0.722 146 K HN -0.239 8.033 8.250 0.038 0.000 0.446 147 Q N -3.663 116.142 119.800 0.008 0.000 2.320 147 Q HA 0.041 nan 4.340 nan 0.000 0.201 147 Q C 0.367 176.365 176.000 -0.004 0.000 0.910 147 Q CA -0.234 55.567 55.803 -0.004 0.000 0.946 147 Q CB 0.223 28.949 28.738 -0.019 0.000 1.062 147 Q HN -0.242 8.013 8.270 0.008 0.020 0.503 148 G N -2.304 106.501 108.800 0.007 0.000 2.159 148 G HA2 -0.402 nan 3.960 nan 0.000 0.256 148 G HA3 -0.402 nan 3.960 nan 0.000 0.256 148 G C 0.327 175.234 174.900 0.012 0.000 0.977 148 G CA 0.683 45.790 45.100 0.011 0.000 0.652 148 G HN -0.243 7.856 8.290 0.013 0.199 0.531 149 V N -0.164 119.754 119.914 0.006 0.000 2.307 149 V HA -0.164 nan 4.120 nan 0.000 0.245 149 V C 0.818 176.938 176.094 0.043 0.000 1.045 149 V CA 2.769 65.073 62.300 0.008 0.000 1.024 149 V CB 0.438 32.249 31.823 -0.021 0.000 0.651 149 V HN -0.154 7.989 8.190 0.000 0.047 0.449 150 I N -6.690 113.916 120.570 0.060 0.000 2.569 150 I HA 0.245 nan 4.170 nan 0.000 0.296 150 I C -0.898 175.264 176.117 0.075 0.000 1.028 150 I CA -1.477 59.877 61.300 0.090 0.000 1.082 150 I CB 2.735 40.822 38.000 0.145 0.000 1.264 150 I HN -0.716 7.523 8.210 0.048 0.000 0.429 151 A N 3.698 126.561 122.820 0.071 0.000 2.119 151 A HA -0.104 nan 4.320 nan 0.000 0.217 151 A C -0.682 176.939 177.584 0.061 0.000 1.153 151 A CA 1.498 53.569 52.037 0.057 0.000 0.692 151 A CB 0.207 19.237 19.000 0.050 0.000 0.799 151 A HN 0.384 8.579 8.150 0.075 0.000 0.458 152 K N -3.593 116.854 120.400 0.078 0.000 2.523 152 K HA 0.052 nan 4.320 nan 0.000 0.257 152 K C -2.127 174.537 176.600 0.105 0.000 0.932 152 K CA -1.578 54.756 56.287 0.077 0.000 0.812 152 K CB 2.871 35.409 32.500 0.063 0.000 1.326 152 K HN -0.583 7.686 8.250 0.091 0.036 0.433 153 N N 4.608 123.369 118.700 0.102 0.000 2.466 153 N HA -0.018 nan 4.740 nan 0.000 0.263 153 N C -2.210 173.360 175.510 0.100 0.000 1.178 153 N CA -0.462 52.669 53.050 0.134 0.000 0.983 153 N CB -0.632 37.926 38.487 0.120 0.000 1.331 153 N HN 0.080 8.831 8.380 0.086 -0.320 0.500 154 A N 3.690 126.587 122.820 0.129 0.000 2.594 154 A HA 0.671 nan 4.320 nan 0.000 0.296 154 A C -3.196 174.447 177.584 0.099 0.000 1.061 154 A CA 0.069 52.097 52.037 -0.015 0.000 0.689 154 A CB 3.265 22.259 19.000 -0.010 0.000 1.280 154 A HN -0.415 7.868 8.150 0.221 0.000 0.406 155 Y N -3.366 116.965 120.300 0.050 0.000 2.544 155 Y HA 0.751 nan 4.550 nan 0.000 0.342 155 Y C -2.530 173.356 175.900 -0.023 0.000 1.062 155 Y CA -2.899 55.168 58.100 -0.055 0.000 1.023 155 Y CB 2.558 40.851 38.460 -0.278 0.000 1.308 155 Y HN 0.724 8.532 8.280 -0.622 0.098 0.457 156 S N 0.442 116.197 115.700 0.092 0.000 2.462 156 S HA 0.635 nan 4.470 nan 0.000 0.294 156 S C -2.006 172.540 174.600 -0.091 0.000 1.144 156 S CA -0.304 57.885 58.200 -0.019 0.000 1.088 156 S CB 1.137 64.367 63.200 0.050 0.000 1.009 156 S HN 0.698 9.043 8.310 0.060 0.000 0.484 157 L N 6.403 127.534 121.223 -0.154 0.000 2.305 157 L HA 0.649 nan 4.340 nan 0.000 0.284 157 L C -2.524 174.169 176.870 -0.295 0.000 1.013 157 L CA -0.519 54.237 54.840 -0.140 0.000 0.819 157 L CB 2.828 44.927 42.059 0.067 0.000 1.227 157 L HN 0.706 8.805 8.230 -0.218 0.000 0.417 158 Y N 7.773 127.868 120.300 -0.341 0.000 2.681 158 Y HA 0.331 nan 4.550 nan 0.000 0.347 158 Y C -1.229 174.560 175.900 -0.184 0.000 1.029 158 Y CA -1.430 56.520 58.100 -0.250 0.000 1.279 158 Y CB 0.894 39.295 38.460 -0.099 0.000 1.096 158 Y HN 0.873 9.103 8.280 -0.083 0.000 0.580 159 L N 5.559 126.462 121.223 -0.532 0.000 2.265 159 L HA -0.288 nan 4.340 nan 0.000 0.215 159 L C -0.251 176.268 176.870 -0.586 0.000 1.117 159 L CA 1.780 56.218 54.840 -0.670 0.000 0.782 159 L CB -0.083 41.520 42.059 -0.760 0.000 0.914 159 L HN 0.535 8.514 8.230 -0.417 0.000 0.441 160 N N -5.548 112.625 118.700 -0.878 0.000 5.666 160 N HA -0.285 nan 4.740 nan 0.000 0.384 160 N C -1.037 174.098 175.510 -0.626 0.000 1.377 160 N CA 0.427 53.036 53.050 -0.736 0.000 2.414 160 N CB -0.160 38.092 38.487 -0.392 0.000 0.602 160 N HN -0.475 7.643 8.380 -0.436 0.000 0.643 161 S N 0.928 116.028 115.700 -1.000 0.000 2.573 161 S HA 0.216 nan 4.470 nan 0.000 0.277 161 S C 0.854 175.233 174.600 -0.369 0.000 1.346 161 S CA -2.372 55.255 58.200 -0.954 0.000 1.034 161 S CB 0.616 63.228 63.200 -0.980 0.000 0.879 161 S HN 0.387 8.095 8.310 -1.003 0.000 0.528 162 P HA -0.099 nan 4.420 nan 0.000 0.223 162 P C -0.710 176.524 177.300 -0.109 0.000 1.144 162 P CA 2.005 65.041 63.100 -0.105 0.000 0.783 162 P CB -0.063 31.595 31.700 -0.070 0.000 0.771 163 D N -1.972 118.349 120.400 -0.131 0.000 2.328 163 D HA 0.085 nan 4.640 nan 0.000 0.226 163 D C -0.402 175.838 176.300 -0.100 0.000 1.066 163 D CA 0.611 54.552 54.000 -0.098 0.000 0.861 163 D CB 0.079 40.831 40.800 -0.079 0.000 0.912 163 D HN -0.372 7.853 8.370 -0.172 0.042 0.521 164 S N 1.292 116.917 115.700 -0.126 0.000 2.525 164 S HA 0.164 nan 4.470 nan 0.000 0.290 164 S C -0.780 173.779 174.600 -0.070 0.000 1.152 164 S CA -0.879 57.262 58.200 -0.098 0.000 1.072 164 S CB 1.415 64.537 63.200 -0.130 0.000 1.027 164 S HN -0.391 7.635 8.310 -0.152 0.192 0.500 165 A N 3.019 125.813 122.820 -0.044 0.000 1.897 165 A HA -0.031 nan 4.320 nan 0.000 0.215 165 A C -0.880 176.689 177.584 -0.025 0.000 1.181 165 A CA 1.921 53.941 52.037 -0.028 0.000 0.620 165 A CB 0.272 19.271 19.000 -0.002 0.000 0.821 165 A HN 0.515 8.643 8.150 -0.036 0.000 0.443 166 T N -7.772 106.766 114.554 -0.028 0.000 2.887 166 T HA 0.650 nan 4.350 nan 0.000 0.288 166 T C -0.696 174.001 174.700 -0.005 0.000 1.021 166 T CA -2.439 59.633 62.100 -0.046 0.000 1.000 166 T CB 3.095 71.897 68.868 -0.111 0.000 1.034 166 T HN -0.626 7.601 8.240 -0.022 0.000 0.467 167 G N -0.605 108.201 108.800 0.010 0.000 3.175 167 G HA2 0.688 nan 3.960 nan 0.000 0.255 167 G HA3 0.688 nan 3.960 nan 0.000 0.255 167 G C -2.610 172.305 174.900 0.025 0.000 1.352 167 G CA -1.574 43.514 45.100 -0.021 0.000 1.037 167 G HN 0.620 8.788 8.290 0.007 0.126 0.556 168 Q N -1.684 118.146 119.800 0.051 0.000 2.472 168 Q HA 0.775 nan 4.340 nan 0.000 0.281 168 Q C -2.635 173.338 176.000 -0.046 0.000 0.997 168 Q CA -0.635 55.187 55.803 0.032 0.000 0.828 168 Q CB 4.905 33.719 28.738 0.126 0.000 1.443 168 Q HN 0.618 8.802 8.270 0.042 0.112 0.390 169 I N 3.048 123.535 120.570 -0.138 0.000 2.478 169 I HA 0.656 nan 4.170 nan 0.000 0.287 169 I C -2.604 173.316 176.117 -0.329 0.000 1.042 169 I CA -1.733 59.389 61.300 -0.297 0.000 1.067 169 I CB 3.428 41.125 38.000 -0.505 0.000 1.233 169 I HN 0.675 8.815 8.210 -0.117 0.000 0.431 170 I N 8.940 129.370 120.570 -0.233 0.000 2.362 170 I HA 0.404 nan 4.170 nan 0.000 0.289 170 I C -1.195 174.855 176.117 -0.112 0.000 0.994 170 I CA -1.399 59.846 61.300 -0.092 0.000 1.158 170 I CB 1.459 39.486 38.000 0.045 0.000 1.315 170 I HN 0.355 8.458 8.210 -0.178 0.000 0.451 171 F N 5.659 125.675 119.950 0.109 0.000 2.384 171 F HA 0.264 nan 4.527 nan 0.000 0.338 171 F C 1.216 177.095 175.800 0.132 0.000 1.103 171 F CA 0.062 58.149 58.000 0.146 0.000 1.157 171 F CB 0.379 39.450 39.000 0.118 0.000 1.167 171 F HN 0.688 9.080 8.300 0.329 0.105 0.529 172 G N 1.578 110.564 108.800 0.310 0.000 2.321 172 G HA2 -0.467 nan 3.960 nan 0.000 0.287 172 G HA3 -0.467 nan 3.960 nan 0.000 0.287 172 G C -1.172 173.817 174.900 0.148 0.000 1.018 172 G CA 0.582 45.800 45.100 0.197 0.000 0.855 172 G HN 0.809 9.311 8.290 0.353 0.000 0.507 173 G N -4.195 104.688 108.800 0.140 0.000 2.646 173 G HA2 0.573 nan 3.960 nan 0.000 0.291 173 G HA3 0.573 nan 3.960 nan 0.000 0.291 173 G C -3.357 171.615 174.900 0.121 0.000 1.445 173 G CA -0.020 45.148 45.100 0.113 0.000 0.814 173 G HN -0.948 7.415 8.290 0.150 0.017 0.495 174 V N -1.642 118.343 119.914 0.118 0.000 2.888 174 V HA 0.647 nan 4.120 nan 0.000 0.309 174 V C -2.710 173.454 176.094 0.117 0.000 1.114 174 V CA -2.266 60.136 62.300 0.170 0.000 0.940 174 V CB 4.100 36.004 31.823 0.134 0.000 1.021 174 V HN 0.681 8.927 8.190 0.093 0.000 0.426 175 D N 7.297 127.780 120.400 0.137 0.000 2.467 175 D HA 0.458 nan 4.640 nan 0.000 0.220 175 D C 0.783 176.970 176.300 -0.189 0.000 1.103 175 D CA -1.781 52.207 54.000 -0.019 0.000 0.886 175 D CB 0.228 41.027 40.800 -0.002 0.000 1.025 175 D HN 0.427 9.013 8.370 0.360 0.000 0.514 176 N N 6.393 125.010 118.700 -0.138 0.000 2.443 176 N HA -0.242 nan 4.740 nan 0.000 0.184 176 N C 2.411 177.586 175.510 -0.559 0.000 1.037 176 N CA 2.073 54.964 53.050 -0.265 0.000 0.896 176 N CB -0.073 38.328 38.487 -0.144 0.000 0.959 176 N HN 0.045 8.379 8.380 -0.077 0.000 0.442 177 A N 0.255 122.856 122.820 -0.366 0.000 2.167 177 A HA 0.083 4.419 4.320 0.026 0.000 0.214 177 A C 0.651 178.011 177.584 -0.373 0.000 1.151 177 A CA 0.871 52.707 52.037 -0.334 0.000 0.735 177 A CB -0.291 18.586 19.000 -0.204 0.000 0.802 177 A HN 0.201 nan 8.150 nan 0.000 0.467 178 K N -2.799 117.337 120.400 -0.439 0.000 2.469 178 K HA 0.111 nan 4.320 nan 0.000 0.201 178 K C -1.483 175.035 176.600 -0.138 0.000 1.028 178 K CA -0.965 55.130 56.287 -0.320 0.000 1.170 178 K CB -0.269 32.015 32.500 -0.359 0.000 0.874 178 K HN -0.346 7.443 8.250 -0.487 0.169 0.507 179 Y N -5.957 114.179 120.300 -0.273 0.000 2.638 179 Y HA 0.597 nan 4.550 nan 0.000 0.335 179 Y C -2.306 173.517 175.900 -0.128 0.000 1.155 179 Y CA -2.669 55.330 58.100 -0.167 0.000 1.046 179 Y CB 1.892 40.232 38.460 -0.200 0.000 1.303 179 Y HN -0.790 6.956 8.280 -0.803 0.052 0.460 180 S N 1.159 116.912 115.700 0.089 0.000 2.593 180 S HA 0.302 nan 4.470 nan 0.000 0.297 180 S C -0.320 174.358 174.600 0.129 0.000 1.112 180 S CA -0.628 57.587 58.200 0.025 0.000 1.043 180 S CB 1.638 64.842 63.200 0.007 0.000 1.054 180 S HN 0.509 8.917 8.310 0.164 0.000 0.516 181 G N 2.097 110.936 108.800 0.066 0.000 2.598 181 G HA2 -0.315 nan 3.960 nan 0.000 0.244 181 G HA3 -0.315 nan 3.960 nan 0.000 0.244 181 G C -1.402 173.599 174.900 0.168 0.000 1.302 181 G CA -0.237 44.915 45.100 0.087 0.000 0.903 181 G HN 0.056 8.350 8.290 0.006 0.000 0.575 182 S N 0.400 116.179 115.700 0.133 0.000 2.638 182 S HA 0.159 nan 4.470 nan 0.000 0.298 182 S C -1.041 173.575 174.600 0.027 0.000 1.111 182 S CA -0.492 57.795 58.200 0.144 0.000 1.027 182 S CB 2.064 65.306 63.200 0.070 0.000 1.064 182 S HN -0.029 8.333 8.310 0.087 0.000 0.525 183 L N 2.903 124.058 121.223 -0.114 0.000 2.361 183 L HA 0.053 nan 4.340 nan 0.000 0.278 183 L C -0.521 176.270 176.870 -0.131 0.000 1.113 183 L CA -0.193 54.472 54.840 -0.291 0.000 0.849 183 L CB 0.363 42.159 42.059 -0.438 0.000 1.155 183 L HN 0.376 8.590 8.230 -0.026 0.000 0.452 184 I N 7.260 127.767 120.570 -0.105 0.000 2.307 184 I HA 0.050 nan 4.170 nan 0.000 0.289 184 I C -1.502 174.566 176.117 -0.081 0.000 1.021 184 I CA -1.220 60.044 61.300 -0.060 0.000 1.224 184 I CB 0.703 38.693 38.000 -0.017 0.000 1.376 184 I HN 0.186 8.324 8.210 -0.120 0.000 0.470 185 A N 7.869 130.649 122.820 -0.067 0.000 2.451 185 A HA 0.215 nan 4.320 nan 0.000 0.266 185 A C -1.133 176.418 177.584 -0.055 0.000 1.119 185 A CA 0.137 52.132 52.037 -0.070 0.000 0.786 185 A CB 0.074 19.044 19.000 -0.049 0.000 1.061 185 A HN 0.373 8.493 8.150 -0.051 0.000 0.503 186 L N 3.990 125.167 121.223 -0.077 0.000 2.342 186 L HA 0.560 nan 4.340 nan 0.000 0.271 186 L C -1.894 174.949 176.870 -0.046 0.000 1.008 186 L CA -3.555 51.251 54.840 -0.057 0.000 0.818 186 L CB 2.500 44.503 42.059 -0.093 0.000 1.296 186 L HN 0.796 8.845 8.230 -0.107 0.117 0.427 187 P HA 0.167 nan 4.420 nan 0.000 0.279 187 P C -1.112 176.195 177.300 0.011 0.000 1.239 187 P CA -0.830 62.271 63.100 0.001 0.000 0.789 187 P CB 0.354 32.061 31.700 0.011 0.000 0.933 188 V N 1.468 121.404 119.914 0.037 0.000 2.572 188 V HA -0.065 nan 4.120 nan 0.000 0.291 188 V C 1.472 177.601 176.094 0.057 0.000 1.039 188 V CA 0.688 63.032 62.300 0.074 0.000 1.055 188 V CB -0.053 31.876 31.823 0.177 0.000 0.969 188 V HN 0.034 8.156 8.190 0.043 0.094 0.482 189 T N 3.291 117.880 114.554 0.058 0.000 3.081 189 T HA 0.092 nan 4.350 nan 0.000 0.250 189 T C 0.024 174.746 174.700 0.037 0.000 1.100 189 T CA 0.272 62.398 62.100 0.044 0.000 1.038 189 T CB 0.443 69.340 68.868 0.048 0.000 0.962 189 T HN 0.578 8.743 8.240 0.066 0.114 0.516 190 S N 1.098 116.828 115.700 0.051 0.000 2.607 190 S HA 0.256 nan 4.470 nan 0.000 0.303 190 S C -0.962 173.608 174.600 -0.050 0.000 1.086 190 S CA -2.084 56.132 58.200 0.026 0.000 0.995 190 S CB 1.577 64.820 63.200 0.071 0.000 1.084 190 S HN -0.488 7.824 8.310 0.084 0.049 0.507 191 D N 3.731 124.067 120.400 -0.108 0.000 2.354 191 D HA 0.017 nan 4.640 nan 0.000 0.209 191 D C 0.133 176.204 176.300 -0.382 0.000 1.015 191 D CA 0.986 54.833 54.000 -0.255 0.000 0.867 191 D CB 0.476 41.178 40.800 -0.164 0.000 0.933 191 D HN 0.368 8.702 8.370 -0.060 0.000 0.520 192 R N -3.501 116.915 120.500 -0.140 0.000 2.541 192 R HA 0.249 nan 4.340 nan 0.000 0.332 192 R C -0.661 175.811 176.300 0.286 0.000 0.951 192 R CA -0.361 55.747 56.100 0.014 0.000 1.136 192 R CB 1.583 31.895 30.300 0.021 0.000 1.449 192 R HN -0.449 7.753 8.270 -0.048 0.039 0.531 193 E N -0.977 119.406 120.200 0.306 0.000 2.343 193 E HA 0.184 nan 4.350 nan 0.000 0.270 193 E C -0.812 175.989 176.600 0.334 0.000 0.895 193 E CA -1.527 55.050 56.400 0.295 0.000 0.767 193 E CB 3.421 33.218 29.700 0.162 0.000 1.248 193 E HN -0.606 7.869 8.360 0.191 0.000 0.440 194 L N 3.840 125.192 121.223 0.216 0.000 2.533 194 L HA 0.039 nan 4.340 nan 0.000 0.239 194 L C -1.090 175.871 176.870 0.152 0.000 1.376 194 L CA -0.395 54.555 54.840 0.184 0.000 1.240 194 L CB -2.066 40.107 42.059 0.191 0.000 1.487 194 L HN 0.711 9.043 8.230 0.170 0.000 0.419 195 R N -0.375 120.207 120.500 0.136 0.000 2.598 195 R HA 0.815 nan 4.340 nan 0.000 0.279 195 R C -1.269 175.064 176.300 0.055 0.000 0.984 195 R CA -1.218 54.935 56.100 0.089 0.000 0.999 195 R CB 2.342 32.697 30.300 0.091 0.000 1.114 195 R HN -0.110 8.195 8.270 0.174 0.070 0.493 196 I N -4.631 115.961 120.570 0.038 0.000 3.006 196 I HA 0.474 nan 4.170 nan 0.000 0.306 196 I C -1.936 174.249 176.117 0.113 0.000 1.250 196 I CA -1.830 59.487 61.300 0.028 0.000 0.996 196 I CB 3.816 41.761 38.000 -0.092 0.000 1.261 196 I HN 0.489 8.730 8.210 0.051 0.000 0.442 197 S N 0.460 116.246 115.700 0.144 0.000 2.565 197 S HA 0.322 nan 4.470 nan 0.000 0.276 197 S C -0.838 173.949 174.600 0.311 0.000 1.326 197 S CA 0.953 59.260 58.200 0.178 0.000 1.045 197 S CB 0.586 63.857 63.200 0.119 0.000 0.918 197 S HN 0.411 8.788 8.310 0.111 0.000 0.505 198 L N 4.725 126.064 121.223 0.193 0.000 2.277 198 L HA 0.290 nan 4.340 nan 0.000 0.284 198 L C -0.298 176.560 176.870 -0.021 0.000 1.028 198 L CA -1.934 52.936 54.840 0.050 0.000 0.835 198 L CB 1.084 43.171 42.059 0.047 0.000 1.215 198 L HN 0.265 8.580 8.230 0.140 0.000 0.425 199 G N 6.582 115.341 108.800 -0.069 0.000 2.414 199 G HA2 -0.200 nan 3.960 nan 0.000 0.215 199 G HA3 -0.200 nan 3.960 nan 0.000 0.215 199 G C -1.363 173.486 174.900 -0.086 0.000 1.188 199 G CA 1.660 46.729 45.100 -0.052 0.000 0.783 199 G HN 1.064 9.193 8.290 -0.115 0.092 0.537 200 S N -3.401 112.211 115.700 -0.147 0.000 2.636 200 S HA 0.566 nan 4.470 nan 0.000 0.268 200 S C -2.076 172.375 174.600 -0.248 0.000 1.159 200 S CA -0.510 57.592 58.200 -0.163 0.000 0.815 200 S CB 2.223 65.342 63.200 -0.136 0.000 1.130 200 S HN -0.710 7.480 8.310 -0.200 0.000 0.471 201 V N -1.415 118.320 119.914 -0.298 0.000 2.789 201 V HA 0.643 nan 4.120 nan 0.000 0.311 201 V C -1.740 174.127 176.094 -0.379 0.000 1.073 201 V CA -0.759 61.258 62.300 -0.471 0.000 0.921 201 V CB 3.123 34.572 31.823 -0.623 0.000 1.009 201 V HN 0.685 8.723 8.190 -0.253 0.000 0.426 202 E N 3.648 123.624 120.200 -0.373 0.000 2.145 202 E HA 0.654 nan 4.350 nan 0.000 0.262 202 E C -1.390 175.009 176.600 -0.335 0.000 0.883 202 E CA -1.147 55.082 56.400 -0.285 0.000 0.748 202 E CB 1.458 31.047 29.700 -0.184 0.000 1.140 202 E HN 0.525 8.526 8.360 -0.422 0.106 0.417 203 V N 3.015 122.695 119.914 -0.390 0.000 2.789 203 V HA 0.395 nan 4.120 nan 0.000 0.311 203 V C -0.367 175.496 176.094 -0.386 0.000 1.073 203 V CA -1.688 60.320 62.300 -0.485 0.000 0.921 203 V CB 2.853 34.168 31.823 -0.847 0.000 1.009 203 V HN 0.482 8.453 8.190 -0.365 0.000 0.426 204 S N 5.736 121.241 115.700 -0.325 0.000 3.550 204 S HA -0.460 nan 4.470 nan 0.000 0.372 204 S C 0.951 175.448 174.600 -0.171 0.000 0.966 204 S CA 0.899 58.965 58.200 -0.225 0.000 1.229 204 S CB -1.433 61.618 63.200 -0.247 0.000 0.917 204 S HN 1.005 9.119 8.310 -0.326 0.000 0.496 205 G N -3.351 105.362 108.800 -0.146 0.000 2.220 205 G HA2 -0.511 nan 3.960 nan 0.000 0.269 205 G HA3 -0.511 nan 3.960 nan 0.000 0.269 205 G C -1.344 173.482 174.900 -0.123 0.000 0.977 205 G CA 0.393 45.424 45.100 -0.115 0.000 0.634 205 G HN 0.495 8.698 8.290 -0.146 0.000 0.539 206 K N 1.666 121.971 120.400 -0.159 0.000 2.207 206 K HA 0.386 nan 4.320 nan 0.000 0.255 206 K C -1.883 174.611 176.600 -0.177 0.000 0.941 206 K CA -1.250 54.944 56.287 -0.154 0.000 0.825 206 K CB 1.787 nan 32.500 nan 0.000 1.119 206 K HN -0.349 7.595 8.250 -0.193 0.190 0.430 207 T N 4.925 119.391 114.554 -0.147 0.000 2.891 207 T HA 0.372 nan 4.350 nan 0.000 0.315 207 T C -0.557 174.052 174.700 -0.152 0.000 1.054 207 T CA 0.059 62.067 62.100 -0.153 0.000 0.958 207 T CB -0.827 67.971 68.868 -0.115 0.000 1.008 207 T HN 0.257 8.423 8.240 -0.123 0.000 0.521 208 I N 7.319 127.775 120.570 -0.189 0.000 2.396 208 I HA -0.096 nan 4.170 nan 0.000 0.289 208 I C -1.035 174.996 176.117 -0.143 0.000 1.056 208 I CA -0.141 61.057 61.300 -0.170 0.000 1.365 208 I CB 0.863 38.737 38.000 -0.210 0.000 1.407 208 I HN 0.742 8.812 8.210 -0.232 0.000 0.509 209 N N 8.690 127.328 118.700 -0.103 0.000 2.430 209 N HA -0.029 nan 4.740 nan 0.000 0.265 209 N C -0.094 175.377 175.510 -0.064 0.000 1.100 209 N CA 0.713 53.715 53.050 -0.079 0.000 0.961 209 N CB 0.865 39.317 38.487 -0.058 0.000 1.075 209 N HN 0.384 8.707 8.380 -0.095 0.000 0.478 210 T N 1.100 115.618 114.554 -0.059 0.000 3.251 210 T HA 0.209 nan 4.350 nan 0.000 0.259 210 T C 0.116 174.813 174.700 -0.005 0.000 0.998 210 T CA -1.058 61.026 62.100 -0.027 0.000 0.905 210 T CB -0.051 68.806 68.868 -0.018 0.000 1.067 210 T HN 0.298 8.393 8.240 -0.072 0.101 0.569 211 D N 0.021 120.415 120.400 -0.010 0.000 2.706 211 D HA -0.387 nan 4.640 nan 0.000 0.230 211 D C -0.606 175.703 176.300 0.016 0.000 1.184 211 D CA 1.165 55.166 54.000 0.002 0.000 0.628 211 D CB -1.851 38.953 40.800 0.006 0.000 1.019 211 D HN 0.453 8.910 8.370 -0.023 -0.100 0.415 212 N N -7.194 111.516 118.700 0.018 0.000 2.710 212 N HA -0.520 nan 4.740 nan 0.000 0.249 212 N C -0.581 174.962 175.510 0.055 0.000 1.059 212 N CA 1.024 54.098 53.050 0.040 0.000 0.720 212 N CB -0.614 37.898 38.487 0.041 0.000 0.983 212 N HN -0.236 8.137 8.380 0.003 0.010 0.544 213 V N -1.484 118.463 119.914 0.054 0.000 2.694 213 V HA -0.209 nan 4.120 nan 0.000 0.306 213 V C -1.585 174.559 176.094 0.084 0.000 1.054 213 V CA 0.594 62.933 62.300 0.065 0.000 1.161 213 V CB 1.327 33.191 31.823 0.069 0.000 0.916 213 V HN -0.433 7.759 8.190 0.043 0.024 0.490 214 D N 7.151 127.597 120.400 0.076 0.000 2.402 214 D HA 0.130 nan 4.640 nan 0.000 0.235 214 D C -0.466 175.886 176.300 0.087 0.000 1.226 214 D CA 0.911 54.961 54.000 0.082 0.000 0.918 214 D CB -0.350 40.491 40.800 0.067 0.000 1.043 214 D HN 0.044 8.454 8.370 0.066 0.000 0.506 215 V N -0.319 119.655 119.914 0.100 0.000 2.509 215 V HA 0.684 nan 4.120 nan 0.000 0.284 215 V C -1.450 174.688 176.094 0.074 0.000 1.047 215 V CA -2.457 59.896 62.300 0.088 0.000 0.952 215 V CB 1.089 32.965 31.823 0.088 0.000 0.988 215 V HN 0.544 8.807 8.190 0.121 0.000 0.469 216 L N 5.482 126.753 121.223 0.080 0.000 2.290 216 L HA 0.539 nan 4.340 nan 0.000 0.284 216 L C -1.371 175.559 176.870 0.100 0.000 1.078 216 L CA -0.810 54.087 54.840 0.095 0.000 0.815 216 L CB 1.915 44.035 42.059 0.101 0.000 1.162 216 L HN 0.512 8.792 8.230 0.083 0.000 0.435 217 L N 7.181 128.480 121.223 0.127 0.000 2.422 217 L HA 0.166 nan 4.340 nan 0.000 0.256 217 L C -1.610 175.385 176.870 0.209 0.000 1.202 217 L CA -1.003 53.937 54.840 0.167 0.000 1.119 217 L CB -1.636 40.505 42.059 0.138 0.000 1.383 217 L HN -0.031 8.280 8.230 0.136 0.000 0.411 218 D N 2.327 122.815 120.400 0.147 0.000 2.313 218 D HA 0.162 nan 4.640 nan 0.000 0.239 218 D C 0.874 177.223 176.300 0.081 0.000 1.142 218 D CA -1.139 52.927 54.000 0.109 0.000 0.847 218 D CB 1.229 42.094 40.800 0.108 0.000 1.082 218 D HN -0.525 7.894 8.370 0.137 0.033 0.480 219 S N 7.174 122.895 115.700 0.034 0.000 2.461 219 S HA -0.046 nan 4.470 nan 0.000 0.228 219 S C 1.796 176.413 174.600 0.027 0.000 1.005 219 S CA 1.752 59.947 58.200 -0.008 0.000 0.942 219 S CB 0.352 63.503 63.200 -0.082 0.000 0.776 219 S HN 0.440 8.758 8.310 0.014 0.000 0.514 220 G N 0.313 109.130 108.800 0.028 0.000 2.985 220 G HA2 0.082 nan 3.960 nan 0.000 0.209 220 G HA3 0.082 nan 3.960 nan 0.000 0.209 220 G C -0.887 174.045 174.900 0.053 0.000 1.165 220 G CA -0.313 44.803 45.100 0.025 0.000 0.776 220 G HN -0.343 8.240 8.290 0.028 -0.277 0.541 221 T N 3.965 118.571 114.554 0.087 0.000 2.772 221 T HA 0.300 nan 4.350 nan 0.000 0.288 221 T C 0.261 175.032 174.700 0.117 0.000 0.994 221 T CA -0.157 62.021 62.100 0.130 0.000 0.951 221 T CB 1.232 70.211 68.868 0.185 0.000 0.933 221 T HN -0.805 7.419 8.240 0.084 0.066 0.447 222 T N 8.145 122.763 114.554 0.107 0.000 2.652 222 T HA -0.260 nan 4.350 nan 0.000 0.267 222 T C -0.292 174.419 174.700 0.018 0.000 1.039 222 T CA 4.271 66.409 62.100 0.064 0.000 1.153 222 T CB -0.040 68.855 68.868 0.046 0.000 0.863 222 T HN 0.568 8.877 8.240 0.115 0.000 0.428 223 I N -6.651 113.909 120.570 -0.015 0.000 3.709 223 I HA 0.597 nan 4.170 nan 0.000 0.274 223 I C -0.967 175.022 176.117 -0.213 0.000 1.240 223 I CA -2.539 58.672 61.300 -0.149 0.000 1.076 223 I CB 2.793 40.648 38.000 -0.243 0.000 1.389 223 I HN -0.878 7.361 8.210 0.049 0.000 0.529 224 T N 0.090 114.435 114.554 -0.348 0.000 2.859 224 T HA 0.561 nan 4.350 nan 0.000 0.281 224 T C -1.681 172.519 174.700 -0.833 0.000 1.005 224 T CA -0.307 61.574 62.100 -0.366 0.000 1.025 224 T CB 1.198 70.014 68.868 -0.086 0.000 0.977 224 T HN -0.251 7.908 8.240 -0.303 -0.101 0.458 225 Y N 2.217 122.322 120.300 -0.325 0.000 2.421 225 Y HA 0.733 nan 4.550 nan 0.000 0.339 225 Y C -1.749 174.036 175.900 -0.192 0.000 0.996 225 Y CA -1.446 56.482 58.100 -0.286 0.000 1.046 225 Y CB 3.770 42.174 38.460 -0.092 0.000 1.226 225 Y HN 0.965 9.096 8.280 -0.072 0.107 0.445 226 L N -0.167 121.081 121.223 0.042 0.000 2.350 226 L HA 0.637 nan 4.340 nan 0.000 0.260 226 L C -0.845 176.135 176.870 0.183 0.000 1.015 226 L CA -1.843 53.095 54.840 0.164 0.000 0.821 226 L CB 5.062 47.317 42.059 0.327 0.000 1.370 226 L HN 0.683 8.929 8.230 0.027 0.000 0.416 227 Q N 0.385 120.272 119.800 0.145 0.000 2.428 227 Q HA -0.254 nan 4.340 nan 0.000 0.276 227 Q C -0.055 176.020 176.000 0.125 0.000 1.059 227 Q CA 0.168 56.041 55.803 0.117 0.000 0.923 227 Q CB 0.314 29.104 28.738 0.087 0.000 1.283 227 Q HN 0.558 9.180 8.270 0.133 -0.272 0.447 228 Q N 3.693 123.558 119.800 0.108 0.000 2.065 228 Q HA -0.453 nan 4.340 nan 0.000 0.213 228 Q C 1.347 177.392 176.000 0.075 0.000 1.012 228 Q CA 4.390 60.253 55.803 0.099 0.000 0.876 228 Q CB -0.891 27.896 28.738 0.082 0.000 0.954 228 Q HN 0.718 9.046 8.270 0.097 0.000 0.413 229 D N -4.848 115.586 120.400 0.057 0.000 2.378 229 D HA -0.176 nan 4.640 nan 0.000 0.222 229 D C 0.710 177.026 176.300 0.026 0.000 0.980 229 D CA 2.323 56.344 54.000 0.035 0.000 0.907 229 D CB -0.845 39.971 40.800 0.026 0.000 0.899 229 D HN 0.192 8.597 8.370 0.058 0.000 0.527 230 L N -2.650 118.604 121.223 0.052 0.000 2.445 230 L HA 0.183 nan 4.340 nan 0.000 0.207 230 L C 1.502 178.395 176.870 0.039 0.000 1.053 230 L CA 0.971 55.836 54.840 0.042 0.000 0.841 230 L CB 0.673 42.781 42.059 0.082 0.000 1.074 230 L HN -0.252 7.846 8.230 0.080 0.180 0.479 231 A N 0.455 123.356 122.820 0.135 0.000 1.933 231 A HA -0.386 nan 4.320 nan 0.000 0.218 231 A C 1.788 179.348 177.584 -0.039 0.000 1.175 231 A CA 3.634 55.783 52.037 0.187 0.000 0.628 231 A CB -0.858 18.358 19.000 0.360 0.000 0.814 231 A HN 0.312 8.559 8.150 0.162 0.000 0.444 232 D N -2.177 118.206 120.400 -0.028 0.000 2.149 232 D HA -0.310 nan 4.640 nan 0.000 0.198 232 D C 2.802 179.035 176.300 -0.111 0.000 0.990 232 D CA 3.589 57.545 54.000 -0.073 0.000 0.839 232 D CB -0.446 40.340 40.800 -0.022 0.000 0.948 232 D HN 0.157 8.523 8.370 0.020 0.017 0.460 233 Q N -1.011 118.722 119.800 -0.112 0.000 2.137 233 Q HA -0.179 nan 4.340 nan 0.000 0.198 233 Q C 2.608 178.477 176.000 -0.220 0.000 0.960 233 Q CA 2.701 58.420 55.803 -0.141 0.000 0.847 233 Q CB 0.291 28.956 28.738 -0.121 0.000 0.915 233 Q HN -0.712 7.391 8.270 -0.083 0.117 0.448 234 I N 0.680 121.068 120.570 -0.304 0.000 2.333 234 I HA -0.397 nan 4.170 nan 0.000 0.246 234 I C 1.760 177.681 176.117 -0.325 0.000 1.106 234 I CA 3.793 64.817 61.300 -0.459 0.000 1.411 234 I CB 0.093 37.620 38.000 -0.788 0.000 1.082 234 I HN -0.481 7.479 8.210 -0.271 0.088 0.420 235 I N 0.090 120.476 120.570 -0.308 0.000 2.264 235 I HA -0.638 nan 4.170 nan 0.000 0.248 235 I C 1.637 177.700 176.117 -0.090 0.000 1.111 235 I CA 4.718 65.900 61.300 -0.197 0.000 1.382 235 I CB -0.457 37.306 38.000 -0.396 0.000 1.060 235 I HN 0.449 8.339 8.210 -0.351 0.109 0.418 236 K N -1.257 119.065 120.400 -0.129 0.000 2.025 236 K HA -0.303 nan 4.320 nan 0.000 0.207 236 K C 2.859 179.397 176.600 -0.103 0.000 1.049 236 K CA 3.202 59.436 56.287 -0.089 0.000 0.933 236 K CB -0.285 32.160 32.500 -0.091 0.000 0.714 236 K HN -0.601 7.542 8.250 -0.166 0.007 0.438 237 A N 0.216 122.922 122.820 -0.189 0.000 1.978 237 A HA -0.203 nan 4.320 nan 0.000 0.220 237 A C 1.917 179.331 177.584 -0.284 0.000 1.170 237 A CA 2.762 54.634 52.037 -0.275 0.000 0.636 237 A CB -0.815 17.934 19.000 -0.418 0.000 0.810 237 A HN -0.298 7.662 8.150 -0.216 0.060 0.448 238 F N -5.478 114.358 119.950 -0.190 0.000 2.615 238 F HA -0.150 nan 4.527 nan 0.000 0.297 238 F C -1.212 174.541 175.800 -0.078 0.000 1.124 238 F CA 1.982 59.899 58.000 -0.139 0.000 1.451 238 F CB 0.307 39.214 39.000 -0.155 0.000 1.103 238 F HN -0.419 7.730 8.300 -0.056 0.117 0.569 239 N N -4.125 114.629 118.700 0.090 0.000 2.780 239 N HA -0.316 nan 4.740 nan 0.000 0.247 239 N C -0.691 174.868 175.510 0.081 0.000 1.076 239 N CA 0.938 54.021 53.050 0.056 0.000 0.688 239 N CB -1.223 37.287 38.487 0.038 0.000 0.957 239 N HN -0.267 7.945 8.380 0.044 0.195 0.551 240 G N -3.261 105.594 108.800 0.092 0.000 2.441 240 G HA2 0.250 nan 3.960 nan 0.000 0.334 240 G HA3 0.250 nan 3.960 nan 0.000 0.334 240 G C -2.020 172.982 174.900 0.170 0.000 1.161 240 G CA -0.488 44.686 45.100 0.123 0.000 0.935 240 G HN -0.383 7.952 8.290 0.074 0.000 0.488 241 K N 0.296 120.821 120.400 0.209 0.000 2.551 241 K HA 0.155 nan 4.320 nan 0.000 0.269 241 K C -1.112 175.579 176.600 0.152 0.000 0.949 241 K CA -1.295 55.127 56.287 0.225 0.000 0.849 241 K CB 3.298 35.869 32.500 0.119 0.000 1.411 241 K HN -0.125 8.286 8.250 0.172 -0.058 0.432 242 L N -0.091 121.173 121.223 0.069 0.000 2.517 242 L HA -0.107 nan 4.340 nan 0.000 0.294 242 L C -0.545 176.311 176.870 -0.024 0.000 1.264 242 L CA 1.502 56.288 54.840 -0.089 0.000 0.839 242 L CB -0.317 41.688 42.059 -0.091 0.000 1.098 242 L HN 0.399 8.709 8.230 0.134 0.000 0.525 243 T N -5.918 108.614 114.554 -0.036 0.000 2.778 243 T HA 0.195 nan 4.350 nan 0.000 0.293 243 T C -1.452 173.256 174.700 0.013 0.000 1.144 243 T CA -1.240 60.870 62.100 0.017 0.000 1.010 243 T CB 2.589 71.498 68.868 0.069 0.000 1.325 243 T HN -0.406 7.784 8.240 -0.084 0.000 0.515 244 Q N -1.265 118.561 119.800 0.043 0.000 2.189 244 Q HA 0.144 nan 4.340 nan 0.000 0.221 244 Q C -0.291 175.730 176.000 0.035 0.000 0.848 244 Q CA -0.468 55.355 55.803 0.032 0.000 1.007 244 Q CB 0.602 29.364 28.738 0.040 0.000 1.116 244 Q HN 0.342 8.657 8.270 0.075 0.000 0.481 245 D N -0.298 120.128 120.400 0.042 0.000 2.429 245 D HA -0.197 nan 4.640 nan 0.000 0.233 245 D C 0.723 177.025 176.300 0.002 0.000 1.202 245 D CA 0.803 54.818 54.000 0.026 0.000 0.879 245 D CB 0.867 41.685 40.800 0.031 0.000 1.212 245 D HN -0.607 7.682 8.370 0.046 0.109 0.465 246 S N 4.875 120.566 115.700 -0.014 0.000 2.393 246 S HA -0.451 nan 4.470 nan 0.000 0.234 246 S C 0.822 175.421 174.600 -0.001 0.000 1.064 246 S CA 2.981 61.174 58.200 -0.012 0.000 1.088 246 S CB -0.152 63.038 63.200 -0.017 0.000 0.939 246 S HN 0.705 8.996 8.310 -0.032 0.000 0.448 247 N N 1.022 119.724 118.700 0.003 0.000 2.124 247 N HA -0.086 nan 4.740 nan 0.000 0.189 247 N C 0.422 175.931 175.510 -0.002 0.000 1.050 247 N CA 0.660 53.714 53.050 0.007 0.000 0.848 247 N CB -0.150 38.347 38.487 0.017 0.000 1.027 247 N HN 0.142 8.503 8.380 0.002 0.020 0.435 248 G N -0.613 108.182 108.800 -0.009 0.000 2.563 248 G HA2 -0.184 nan 3.960 nan 0.000 0.068 248 G HA3 -0.184 nan 3.960 nan 0.000 0.068 248 G C -1.554 173.316 174.900 -0.049 0.000 1.001 248 G CA 0.042 45.129 45.100 -0.022 0.000 1.188 248 G HN -0.611 7.674 8.290 -0.007 0.000 0.512 249 N N 3.269 121.919 118.700 -0.084 0.000 2.747 249 N HA -0.002 nan 4.740 nan 0.000 0.252 249 N C -0.725 174.595 175.510 -0.316 0.000 1.352 249 N CA -0.182 52.765 53.050 -0.171 0.000 0.960 249 N CB -1.530 36.854 38.487 -0.172 0.000 1.303 249 N HN 0.157 8.498 8.380 -0.065 0.000 0.518 253 E N 1.723 122.026 120.200 0.173 0.000 2.216 253 E HA 0.638 nan 4.350 nan 0.000 0.260 253 E C -0.884 175.773 176.600 0.095 0.000 0.880 253 E CA -0.793 55.680 56.400 0.123 0.000 0.765 253 E CB 2.442 32.211 29.700 0.115 0.000 1.174 253 E HN 0.361 8.767 8.360 0.161 0.051 0.417 254 V N -0.809 119.155 119.914 0.083 0.000 3.096 254 V HA 0.374 nan 4.120 nan 0.000 0.319 254 V C -1.849 174.282 176.094 0.062 0.000 1.082 254 V CA -3.229 59.114 62.300 0.072 0.000 1.022 254 V CB 2.044 33.912 31.823 0.074 0.000 1.103 254 V HN -0.238 8.001 8.190 0.080 0.000 0.455 255 D N -1.004 119.430 120.400 0.057 0.000 2.210 255 D HA 0.179 nan 4.640 nan 0.000 0.249 255 D C 0.524 176.862 176.300 0.063 0.000 1.078 255 D CA 0.910 54.940 54.000 0.049 0.000 0.875 255 D CB 1.521 42.337 40.800 0.028 0.000 1.175 255 D HN 0.110 8.517 8.370 0.062 0.000 0.440 256 c N 1.532 120.169 118.600 0.063 0.000 2.370 256 c HA -0.236 nan 4.570 nan 0.000 0.311 256 c C 1.167 175.296 174.090 0.066 0.000 1.407 256 c CA 0.268 56.636 56.329 0.065 0.000 1.807 256 c CB -1.713 40.833 42.510 0.061 0.000 1.782 256 c HN 0.631 8.897 8.230 0.061 0.000 0.565 257 N N -0.775 117.963 118.700 0.064 0.000 2.575 257 N HA 0.135 nan 4.740 nan 0.000 0.275 257 N C -1.691 173.866 175.510 0.079 0.000 1.202 257 N CA -0.522 52.566 53.050 0.063 0.000 0.945 257 N CB -1.325 nan 38.487 nan 0.000 1.247 257 N HN 0.067 8.399 8.380 0.060 0.084 0.510 258 L N -0.745 120.541 121.223 0.105 0.000 2.500 258 L HA -0.112 nan 4.340 nan 0.000 0.272 258 L C -0.481 176.467 176.870 0.130 0.000 1.149 258 L CA 0.693 55.620 54.840 0.144 0.000 0.897 258 L CB -0.250 41.935 42.059 0.211 0.000 1.178 258 L HN -0.748 7.462 8.230 0.103 0.082 0.473 259 S N 2.106 117.868 115.700 0.103 0.000 2.638 259 S HA 0.293 nan 4.470 nan 0.000 0.298 259 S C -0.506 174.141 174.600 0.078 0.000 1.111 259 S CA -0.382 57.867 58.200 0.082 0.000 1.027 259 S CB 1.945 65.177 63.200 0.054 0.000 1.064 259 S HN 0.199 8.564 8.310 0.092 0.000 0.525 260 G N 1.244 110.087 108.800 0.072 0.000 2.660 260 G HA2 -0.253 nan 3.960 nan 0.000 0.247 260 G HA3 -0.253 nan 3.960 nan 0.000 0.247 260 G C -2.998 171.958 174.900 0.094 0.000 1.328 260 G CA -0.679 44.455 45.100 0.057 0.000 0.884 260 G HN -0.016 8.318 8.290 0.073 0.000 0.531 261 D N -1.596 118.846 120.400 0.070 0.000 2.490 261 D HA 0.634 nan 4.640 nan 0.000 0.232 261 D C -1.121 175.213 176.300 0.058 0.000 1.053 261 D CA -0.505 53.565 54.000 0.117 0.000 0.914 261 D CB 3.372 44.243 40.800 0.119 0.000 1.431 261 D HN -0.147 8.240 8.370 0.028 0.000 0.483 262 V N 1.875 121.877 119.914 0.147 0.000 2.334 262 V HA 0.265 nan 4.120 nan 0.000 0.281 262 V C -0.694 175.460 176.094 0.099 0.000 1.016 262 V CA -1.080 61.208 62.300 -0.019 0.000 0.832 262 V CB 0.519 32.337 31.823 -0.009 0.000 0.999 262 V HN 0.822 9.080 8.190 0.298 0.111 0.439 263 V N 7.865 127.740 119.914 -0.064 0.000 2.465 263 V HA 0.557 nan 4.120 nan 0.000 0.279 263 V C -0.872 175.166 176.094 -0.094 0.000 1.045 263 V CA -1.004 61.333 62.300 0.062 0.000 0.938 263 V CB 0.734 32.560 31.823 0.005 0.000 0.986 263 V HN 0.179 8.255 8.190 -0.189 0.000 0.467 264 F N 6.238 126.201 119.950 0.022 0.000 2.426 264 F HA 0.420 nan 4.527 nan 0.000 0.348 264 F C -1.114 174.429 175.800 -0.429 0.000 1.124 264 F CA -2.102 55.769 58.000 -0.215 0.000 1.008 264 F CB 1.956 40.849 39.000 -0.179 0.000 1.139 264 F HN 0.805 9.339 8.300 0.563 0.104 0.452 265 N N 3.408 121.900 118.700 -0.347 0.000 2.419 265 N HA 0.620 nan 4.740 nan 0.000 0.277 265 N C -1.416 173.830 175.510 -0.441 0.000 1.006 265 N CA 0.229 53.112 53.050 -0.279 0.000 0.923 265 N CB 1.504 39.912 38.487 -0.131 0.000 1.140 265 N HN 0.816 8.888 8.380 -0.333 0.108 0.488 266 F N 1.954 121.956 119.950 0.086 0.000 2.585 266 F HA 0.475 nan 4.527 nan 0.000 0.350 266 F C 1.058 176.881 175.800 0.039 0.000 1.074 266 F CA -1.024 57.012 58.000 0.059 0.000 1.032 266 F CB 2.126 41.162 39.000 0.061 0.000 1.330 266 F HN 0.796 9.162 8.300 0.110 0.000 0.495 267 S N 1.160 117.009 115.700 0.249 0.000 2.404 267 S HA -0.343 nan 4.470 nan 0.000 0.230 267 S C 1.570 176.227 174.600 0.094 0.000 1.046 267 S CA 3.657 61.935 58.200 0.130 0.000 1.135 267 S CB -0.034 63.225 63.200 0.098 0.000 1.056 267 S HN 0.478 8.978 8.310 0.317 0.000 0.426 268 K N -0.547 119.905 120.400 0.087 0.000 2.968 268 K HA -0.042 nan 4.320 nan 0.000 0.249 268 K C -1.200 175.442 176.600 0.071 0.000 1.062 268 K CA -0.502 55.822 56.287 0.061 0.000 1.215 268 K CB -1.398 31.126 32.500 0.041 0.000 1.097 268 K HN -0.026 8.282 8.250 0.096 0.000 0.462 269 N N -1.807 116.945 118.700 0.085 0.000 2.727 269 N HA -0.372 nan 4.740 nan 0.000 0.249 269 N C -1.543 174.034 175.510 0.112 0.000 1.048 269 N CA 0.751 53.851 53.050 0.083 0.000 0.714 269 N CB -0.898 37.620 38.487 0.052 0.000 0.959 269 N HN -0.162 8.147 8.380 0.086 0.123 0.544 270 A N -1.066 121.858 122.820 0.173 0.000 2.362 270 A HA 0.167 nan 4.320 nan 0.000 0.276 270 A C -1.667 176.105 177.584 0.313 0.000 1.153 270 A CA -0.390 51.776 52.037 0.215 0.000 0.813 270 A CB 1.125 20.256 19.000 0.219 0.000 1.081 270 A HN -0.638 7.622 8.150 0.197 0.008 0.507 271 K N 1.571 122.124 120.400 0.255 0.000 2.375 271 K HA 0.869 nan 4.320 nan 0.000 0.249 271 K C -1.442 175.337 176.600 0.299 0.000 0.942 271 K CA -1.462 54.976 56.287 0.252 0.000 0.806 271 K CB 3.168 35.754 32.500 0.142 0.000 1.227 271 K HN 0.142 8.511 8.250 0.198 0.000 0.430 272 I N 2.445 123.248 120.570 0.387 0.000 2.500 272 I HA 0.201 nan 4.170 nan 0.000 0.286 272 I C -1.309 175.045 176.117 0.394 0.000 1.063 272 I CA -1.383 60.131 61.300 0.356 0.000 1.062 272 I CB 2.629 40.886 38.000 0.427 0.000 1.223 272 I HN 0.355 8.810 8.210 0.408 0.000 0.435 273 S N 7.744 123.593 115.700 0.248 0.000 2.525 273 S HA 0.548 nan 4.470 nan 0.000 0.278 273 S C -0.897 173.859 174.600 0.259 0.000 1.234 273 S CA -0.058 58.296 58.200 0.257 0.000 1.058 273 S CB 0.910 64.202 63.200 0.154 0.000 0.983 273 S HN 0.087 8.804 8.310 0.168 -0.306 0.495 274 V N 4.984 125.132 119.914 0.390 0.000 2.588 274 V HA 0.431 nan 4.120 nan 0.000 0.304 274 V C -2.407 173.919 176.094 0.386 0.000 1.042 274 V CA -3.539 58.995 62.300 0.390 0.000 0.877 274 V CB 2.330 34.547 31.823 0.657 0.000 0.996 274 V HN 0.650 9.001 8.190 0.450 0.108 0.425 275 P HA 0.030 nan 4.420 nan 0.000 0.265 275 P C -0.536 176.982 177.300 0.362 0.000 1.193 275 P CA 0.168 63.414 63.100 0.243 0.000 0.765 275 P CB 0.312 32.111 31.700 0.165 0.000 0.823 276 A N 5.884 128.917 122.820 0.355 0.000 2.024 276 A HA -0.290 nan 4.320 nan 0.000 0.220 276 A C 1.896 179.719 177.584 0.398 0.000 1.164 276 A CA 3.087 55.413 52.037 0.482 0.000 0.643 276 A CB -0.504 18.703 19.000 0.347 0.000 0.806 276 A HN 0.647 8.952 8.150 0.259 0.000 0.451 277 S N -1.763 114.081 115.700 0.241 0.000 2.399 277 S HA -0.333 nan 4.470 nan 0.000 0.231 277 S C 1.828 176.483 174.600 0.092 0.000 1.022 277 S CA 2.893 61.182 58.200 0.147 0.000 0.983 277 S CB -0.503 62.759 63.200 0.104 0.000 0.803 277 S HN 0.155 8.556 8.310 0.220 0.041 0.480 278 D N 2.149 122.586 120.400 0.060 0.000 2.350 278 D HA -0.116 nan 4.640 nan 0.000 0.216 278 D C 0.336 176.446 176.300 -0.316 0.000 0.968 278 D CA 1.874 55.795 54.000 -0.132 0.000 0.894 278 D CB -0.119 40.566 40.800 -0.192 0.000 0.909 278 D HN -0.235 8.078 8.370 0.136 0.139 0.520 279 F N -3.224 116.774 119.950 0.081 0.000 2.664 279 F HA 0.046 nan 4.527 nan 0.000 0.303 279 F C -1.883 173.857 175.800 -0.099 0.000 1.092 279 F CA -0.374 57.618 58.000 -0.012 0.000 1.305 279 F CB 1.032 39.986 39.000 -0.078 0.000 1.054 279 F HN -0.453 7.790 8.300 0.230 0.194 0.565 280 A N -2.362 120.498 122.820 0.066 0.000 2.449 280 A HA 0.728 nan 4.320 nan 0.000 0.302 280 A C -2.211 175.390 177.584 0.029 0.000 1.048 280 A CA -0.798 51.265 52.037 0.042 0.000 0.708 280 A CB 2.674 nan 19.000 nan 0.000 1.274 280 A HN -0.646 7.473 8.150 0.053 0.064 0.410 281 A N 1.356 124.194 122.820 0.029 0.000 2.549 281 A HA 0.413 nan 4.320 nan 0.000 0.297 281 A C -2.256 175.348 177.584 0.034 0.000 1.061 281 A CA -1.120 50.929 52.037 0.021 0.000 0.690 281 A CB 2.315 21.317 19.000 0.004 0.000 1.287 281 A HN 0.410 8.581 8.150 0.036 0.000 0.402 282 S N 0.804 116.521 115.700 0.029 0.000 2.555 282 S HA -0.169 nan 4.470 nan 0.000 0.293 282 S C 1.013 175.629 174.600 0.027 0.000 1.248 282 S CA 0.604 58.825 58.200 0.036 0.000 1.096 282 S CB -0.479 62.734 63.200 0.021 0.000 0.881 282 S HN 0.109 8.431 8.310 0.019 0.000 0.498 283 T N 5.505 120.089 114.554 0.049 0.000 2.995 283 T HA -0.211 nan 4.350 nan 0.000 0.269 283 T C 0.532 175.202 174.700 -0.051 0.000 1.091 283 T CA 2.250 64.363 62.100 0.022 0.000 1.128 283 T CB -0.504 68.413 68.868 0.083 0.000 0.891 283 T HN 0.120 8.413 8.240 0.088 0.000 0.492 284 Q N -0.020 119.749 119.800 -0.052 0.000 2.096 284 Q HA -0.339 nan 4.340 nan 0.000 0.208 284 Q C 1.976 177.931 176.000 -0.075 0.000 0.993 284 Q CA 2.775 58.522 55.803 -0.093 0.000 0.862 284 Q CB -0.371 28.345 28.738 -0.037 0.000 0.915 284 Q HN 0.008 8.245 8.270 0.002 0.034 0.416 285 G N -0.059 108.715 108.800 -0.044 0.000 2.764 285 G HA2 -0.424 nan 3.960 nan 0.000 0.219 285 G HA3 -0.424 nan 3.960 nan 0.000 0.219 285 G C -0.779 174.093 174.900 -0.047 0.000 1.259 285 G CA 1.401 46.477 45.100 -0.040 0.000 0.793 285 G HN -0.449 7.821 8.290 -0.029 0.003 0.633 286 D N 0.203 120.577 120.400 -0.042 0.000 2.472 286 D HA -0.189 nan 4.640 nan 0.000 0.237 286 D C -0.821 175.447 176.300 -0.053 0.000 1.141 286 D CA -0.839 53.138 54.000 -0.038 0.000 0.875 286 D CB 0.634 41.421 40.800 -0.021 0.000 1.192 286 D HN -0.486 7.862 8.370 -0.035 0.000 0.450 287 D N 1.314 121.688 120.400 -0.045 0.000 2.479 287 D HA -0.203 nan 4.640 nan 0.000 0.253 287 D C -0.466 175.794 176.300 -0.066 0.000 1.278 287 D CA 0.835 54.803 54.000 -0.054 0.000 1.145 287 D CB -0.894 39.885 40.800 -0.036 0.000 1.118 287 D HN 0.286 8.637 8.370 -0.032 0.000 0.513 288 G N 2.331 111.066 108.800 -0.108 0.000 4.988 288 G HA2 0.092 nan 3.960 nan 0.000 0.227 288 G HA3 0.092 nan 3.960 nan 0.000 0.227 288 G C -1.826 172.907 174.900 -0.278 0.000 0.955 288 G CA -0.094 44.925 45.100 -0.135 0.000 0.784 288 G HN 0.040 8.233 8.290 -0.128 0.021 0.537 289 Q N -2.217 117.422 119.800 -0.268 0.000 2.667 289 Q HA -0.276 nan 4.340 nan 0.000 0.210 289 Q C -1.606 174.078 176.000 -0.528 0.000 1.417 289 Q CA 0.055 55.625 55.803 -0.387 0.000 0.607 289 Q CB -0.801 27.663 28.738 -0.457 0.000 0.739 289 Q HN -0.121 8.045 8.270 -0.173 0.000 0.315 290 P HA -0.020 nan 4.420 nan 0.000 0.285 290 P C -1.829 175.446 177.300 -0.041 0.000 1.521 290 P CA 0.319 63.333 63.100 -0.143 0.000 0.792 290 P CB -1.079 30.581 31.700 -0.067 0.000 1.613 291 Y N -2.024 118.281 120.300 0.008 0.000 2.330 291 Y HA -0.062 nan 4.550 nan 0.000 0.341 291 Y C -0.055 175.852 175.900 0.012 0.000 1.278 291 Y CA -3.647 54.459 58.100 0.009 0.000 1.453 291 Y CB 0.341 38.807 38.460 0.010 0.000 1.342 291 Y HN -0.408 7.407 8.280 -0.591 0.110 0.590 292 D N 2.940 123.492 120.400 0.255 0.000 2.551 292 D HA -0.020 nan 4.640 nan 0.000 0.223 292 D C -1.328 175.040 176.300 0.112 0.000 1.144 292 D CA 0.778 54.866 54.000 0.147 0.000 1.025 292 D CB -1.239 39.608 40.800 0.078 0.000 1.085 292 D HN 0.278 8.774 8.370 0.210 0.000 0.506 293 K N 1.805 122.322 120.400 0.195 0.000 2.578 293 K HA 0.342 nan 4.320 nan 0.000 0.269 293 K C -2.297 174.419 176.600 0.192 0.000 0.941 293 K CA -0.837 55.518 56.287 0.114 0.000 0.847 293 K CB 3.258 35.712 32.500 -0.076 0.000 1.397 293 K HN -0.440 7.949 8.250 0.291 0.035 0.422 294 c N 1.255 119.930 118.600 0.126 0.000 2.719 294 c HA 0.871 nan 4.570 nan 0.000 0.327 294 c C -1.509 172.645 174.090 0.106 0.000 1.238 294 c CA -1.866 54.531 56.329 0.113 0.000 1.727 294 c CB 4.146 46.703 42.510 0.079 0.000 2.256 294 c HN 0.397 8.682 8.230 0.092 0.000 0.489 295 Q N -0.844 119.011 119.800 0.091 0.000 2.230 295 Q HA 0.460 nan 4.340 nan 0.000 0.253 295 Q C -1.174 174.868 176.000 0.070 0.000 0.919 295 Q CA -1.362 54.496 55.803 0.091 0.000 0.908 295 Q CB 1.430 30.218 28.738 0.084 0.000 1.245 295 Q HN 0.520 8.837 8.270 0.078 0.000 0.437 296 L N 3.458 124.731 121.223 0.083 0.000 2.500 296 L HA -0.017 nan 4.340 nan 0.000 0.272 296 L C -0.349 176.561 176.870 0.066 0.000 1.149 296 L CA 0.220 55.074 54.840 0.024 0.000 0.897 296 L CB 0.424 42.493 42.059 0.017 0.000 1.178 296 L HN 0.608 8.804 8.230 0.128 0.110 0.473 297 L N 9.316 130.572 121.223 0.055 0.000 2.855 297 L HA 0.020 nan 4.340 nan 0.000 0.245 297 L C -1.901 175.053 176.870 0.140 0.000 1.276 297 L CA -0.234 54.639 54.840 0.055 0.000 1.118 297 L CB -2.113 39.943 42.059 -0.005 0.000 1.444 297 L HN 0.909 9.038 8.230 0.033 0.120 0.440 298 F N -0.029 119.919 119.950 -0.004 0.000 2.556 298 F HA 0.395 nan 4.527 nan 0.000 0.314 298 F C -2.193 173.581 175.800 -0.043 0.000 1.106 298 F CA -1.038 56.966 58.000 0.006 0.000 0.911 298 F CB 3.165 42.152 39.000 -0.023 0.000 1.190 298 F HN -0.583 7.715 8.300 0.188 0.115 0.448 299 D N 4.432 124.681 120.400 -0.253 0.000 2.732 299 D HA 0.365 nan 4.640 nan 0.000 0.292 299 D C -2.251 174.166 176.300 0.195 0.000 1.135 299 D CA -1.205 52.844 54.000 0.082 0.000 1.071 299 D CB 4.678 45.521 40.800 0.072 0.000 1.457 299 D HN 0.331 8.181 8.370 -0.867 0.000 0.547 300 V N -0.015 120.103 119.914 0.341 0.000 2.370 300 V HA 0.392 nan 4.120 nan 0.000 0.283 300 V C -1.217 175.043 176.094 0.277 0.000 1.023 300 V CA -0.556 61.920 62.300 0.293 0.000 0.857 300 V CB 0.623 32.601 31.823 0.257 0.000 0.985 300 V HN 0.089 8.509 8.190 0.384 0.000 0.443 301 N N 6.982 125.804 118.700 0.205 0.000 2.864 301 N HA 0.095 nan 4.740 nan 0.000 0.247 301 N C -0.926 174.626 175.510 0.069 0.000 1.071 301 N CA -0.079 53.014 53.050 0.072 0.000 1.056 301 N CB 3.133 41.536 38.487 -0.141 0.000 1.661 301 N HN 0.147 8.533 8.380 0.208 0.119 0.570 302 K N 4.364 124.792 120.400 0.046 0.000 2.574 302 K HA -0.210 nan 4.320 nan 0.000 0.193 302 K C 0.016 176.640 176.600 0.040 0.000 1.035 302 K CA 1.789 58.106 56.287 0.049 0.000 0.982 302 K CB -0.537 31.987 32.500 0.040 0.000 0.795 302 K HN 0.422 8.692 8.250 0.033 0.000 0.491 303 A N -1.701 121.131 122.820 0.020 0.000 2.119 303 A HA -0.132 nan 4.320 nan 0.000 0.217 303 A C -0.672 176.946 177.584 0.057 0.000 1.153 303 A CA 0.727 52.777 52.037 0.022 0.000 0.692 303 A CB 0.192 19.179 19.000 -0.022 0.000 0.799 303 A HN 0.015 8.389 8.150 -0.005 -0.228 0.458 304 N N -4.015 114.733 118.700 0.081 0.000 2.614 304 N HA -0.434 nan 4.740 nan 0.000 0.276 304 N C -1.796 173.774 175.510 0.099 0.000 1.119 304 N CA 1.379 54.487 53.050 0.098 0.000 0.742 304 N CB -2.325 36.215 38.487 0.089 0.000 0.900 304 N HN -0.453 7.936 8.380 0.083 0.041 0.549 305 I N -1.066 119.579 120.570 0.126 0.000 2.474 305 I HA 0.591 nan 4.170 nan 0.000 0.294 305 I C -1.525 174.647 176.117 0.092 0.000 1.005 305 I CA -1.048 60.329 61.300 0.128 0.000 1.113 305 I CB 3.011 41.126 38.000 0.191 0.000 1.289 305 I HN 0.221 8.433 8.210 0.161 0.094 0.436 306 L N 6.924 128.178 121.223 0.053 0.000 2.283 306 L HA 0.457 nan 4.340 nan 0.000 0.281 306 L C -0.667 176.276 176.870 0.121 0.000 1.033 306 L CA -1.200 53.644 54.840 0.006 0.000 0.848 306 L CB -0.452 41.446 42.059 -0.268 0.000 1.226 306 L HN 0.722 8.882 8.230 0.064 0.109 0.429 307 G N 1.662 110.530 108.800 0.113 0.000 2.508 307 G HA2 0.161 nan 3.960 nan 0.000 0.278 307 G HA3 0.161 nan 3.960 nan 0.000 0.278 307 G C 0.385 175.340 174.900 0.091 0.000 1.389 307 G CA -1.191 43.973 45.100 0.107 0.000 1.050 307 G HN 0.032 8.368 8.290 0.076 0.000 0.522 308 D N 0.203 120.635 120.400 0.054 0.000 2.315 308 D HA -0.431 nan 4.640 nan 0.000 0.211 308 D C 2.465 178.750 176.300 -0.026 0.000 0.977 308 D CA 3.854 57.863 54.000 0.014 0.000 0.894 308 D CB -0.368 40.498 40.800 0.110 0.000 0.910 308 D HN 0.279 8.690 8.370 0.068 0.000 0.490 309 N N -1.042 117.636 118.700 -0.038 0.000 2.104 309 N HA -0.286 nan 4.740 nan 0.000 0.190 309 N C 1.387 176.809 175.510 -0.147 0.000 1.024 309 N CA 2.580 55.535 53.050 -0.158 0.000 0.853 309 N CB 0.294 38.660 38.487 -0.201 0.000 1.008 309 N HN -0.584 7.719 8.380 -0.008 0.072 0.424 310 F N -0.554 119.297 119.950 -0.166 0.000 2.274 310 F HA 0.002 nan 4.527 nan 0.000 0.288 310 F C 0.808 176.533 175.800 -0.126 0.000 1.069 310 F CA 2.058 59.956 58.000 -0.171 0.000 1.343 310 F CB 1.535 40.370 39.000 -0.274 0.000 1.089 310 F HN -0.198 8.074 8.300 0.145 0.115 0.517 311 L N -0.749 120.331 121.223 -0.238 0.000 2.089 311 L HA -0.558 nan 4.340 nan 0.000 0.213 311 L C 2.512 179.189 176.870 -0.321 0.000 1.079 311 L CA 3.591 58.254 54.840 -0.296 0.000 0.758 311 L CB -0.770 41.223 42.059 -0.111 0.000 0.891 311 L HN -0.001 8.274 8.230 0.075 0.000 0.433 312 R N -1.852 118.505 120.500 -0.239 0.000 2.159 312 R HA -0.311 nan 4.340 nan 0.000 0.237 312 R C 2.710 178.990 176.300 -0.034 0.000 1.131 312 R CA 3.071 59.084 56.100 -0.146 0.000 0.982 312 R CB -0.204 30.047 30.300 -0.081 0.000 0.868 312 R HN -0.501 7.649 8.270 -0.200 0.000 0.453 313 S N -1.659 113.936 115.700 -0.176 0.000 2.593 313 S HA -0.029 nan 4.470 nan 0.000 0.217 313 S C -1.466 172.992 174.600 -0.237 0.000 0.966 313 S CA 1.520 59.619 58.200 -0.168 0.000 0.914 313 S CB 0.466 63.569 63.200 -0.162 0.000 0.776 313 S HN -0.377 7.717 8.310 -0.306 0.032 0.523 314 A N 0.514 123.159 122.820 -0.291 0.000 2.413 314 A HA 0.532 nan 4.320 nan 0.000 0.307 314 A C -2.327 175.214 177.584 -0.072 0.000 1.087 314 A CA -1.351 50.563 52.037 -0.205 0.000 0.750 314 A CB 2.686 21.475 19.000 -0.352 0.000 1.296 314 A HN -0.489 7.297 8.150 -0.311 0.177 0.423 315 Y N 2.258 122.515 120.300 -0.071 0.000 2.331 315 Y HA 0.225 nan 4.550 nan 0.000 0.338 315 Y C -2.277 173.537 175.900 -0.142 0.000 0.976 315 Y CA -0.837 57.257 58.100 -0.010 0.000 1.137 315 Y CB 2.604 41.098 38.460 0.056 0.000 1.172 315 Y HN 0.177 8.515 8.280 0.097 0.000 0.478 316 I N 7.364 127.662 120.570 -0.454 0.000 2.465 316 I HA 0.402 nan 4.170 nan 0.000 0.291 316 I C -1.692 174.192 176.117 -0.389 0.000 1.014 316 I CA -1.037 60.016 61.300 -0.410 0.000 1.093 316 I CB 2.727 40.403 38.000 -0.541 0.000 1.267 316 I HN -0.004 7.781 8.210 -0.708 0.000 0.431 317 V N 6.481 126.202 119.914 -0.321 0.000 2.334 317 V HA 0.463 nan 4.120 nan 0.000 0.281 317 V C -0.806 175.091 176.094 -0.329 0.000 1.016 317 V CA -1.583 60.592 62.300 -0.208 0.000 0.832 317 V CB -0.016 31.750 31.823 -0.094 0.000 0.999 317 V HN 0.844 8.735 8.190 -0.319 0.107 0.439 318 Y N 7.377 127.428 120.300 -0.415 0.000 2.518 318 Y HA 0.155 nan 4.550 nan 0.000 0.344 318 Y C -1.203 174.388 175.900 -0.514 0.000 0.982 318 Y CA -1.259 56.516 58.100 -0.543 0.000 1.234 318 Y CB 0.050 37.944 38.460 -0.943 0.000 1.114 318 Y HN 1.055 9.262 8.280 -0.121 0.000 0.515 319 D N 5.137 125.441 120.400 -0.161 0.000 2.456 319 D HA 0.252 nan 4.640 nan 0.000 0.219 319 D C 0.351 176.620 176.300 -0.050 0.000 1.126 319 D CA -1.529 52.413 54.000 -0.096 0.000 0.890 319 D CB 0.244 41.015 40.800 -0.047 0.000 1.025 319 D HN 0.782 9.067 8.370 -0.142 0.000 0.511 320 L N 4.142 125.318 121.223 -0.078 0.000 2.291 320 L HA -0.166 nan 4.340 nan 0.000 0.214 320 L C 1.653 178.632 176.870 0.181 0.000 1.120 320 L CA 2.434 57.276 54.840 0.004 0.000 0.799 320 L CB -0.548 41.461 42.059 -0.082 0.000 0.925 320 L HN 0.148 8.308 8.230 -0.117 0.000 0.446 321 D N -0.565 119.894 120.400 0.098 0.000 2.123 321 D HA -0.114 nan 4.640 nan 0.000 0.200 321 D C 1.136 177.485 176.300 0.082 0.000 0.976 321 D CA 2.821 56.877 54.000 0.094 0.000 0.831 321 D CB 0.155 40.995 40.800 0.067 0.000 0.974 321 D HN -0.421 8.038 8.370 0.055 -0.056 0.469 322 D N -3.929 116.510 120.400 0.065 0.000 2.379 322 D HA 0.111 nan 4.640 nan 0.000 0.208 322 D C -0.207 176.129 176.300 0.059 0.000 1.065 322 D CA 0.090 54.119 54.000 0.048 0.000 0.848 322 D CB 1.290 42.105 40.800 0.026 0.000 0.949 322 D HN -0.326 8.364 8.370 0.056 -0.286 0.509 323 N N -1.988 116.775 118.700 0.105 0.000 2.753 323 N HA -0.373 nan 4.740 nan 0.000 0.252 323 N C -1.853 173.700 175.510 0.072 0.000 1.071 323 N CA 1.483 54.619 53.050 0.144 0.000 0.690 323 N CB -1.679 36.870 38.487 0.104 0.000 0.906 323 N HN -0.119 8.288 8.380 0.120 0.045 0.552 324 E N -2.814 117.402 120.200 0.028 0.000 2.340 324 E HA 0.709 nan 4.350 nan 0.000 0.273 324 E C -2.160 174.388 176.600 -0.087 0.000 0.891 324 E CA -0.964 55.420 56.400 -0.026 0.000 0.757 324 E CB 4.885 34.565 29.700 -0.034 0.000 1.231 324 E HN -0.348 8.027 8.360 0.025 0.000 0.439 325 I N 2.136 122.624 120.570 -0.138 0.000 2.466 325 I HA 0.428 nan 4.170 nan 0.000 0.289 325 I C -1.500 174.471 176.117 -0.243 0.000 1.026 325 I CA -1.217 59.928 61.300 -0.258 0.000 1.078 325 I CB 3.032 40.838 38.000 -0.323 0.000 1.249 325 I HN 0.895 8.928 8.210 -0.114 0.108 0.429 326 S N 7.746 123.294 115.700 -0.253 0.000 2.451 326 S HA 0.805 nan 4.470 nan 0.000 0.301 326 S C -1.406 173.049 174.600 -0.241 0.000 1.116 326 S CA -0.862 57.212 58.200 -0.210 0.000 1.093 326 S CB 0.851 63.946 63.200 -0.174 0.000 1.017 326 S HN 0.541 8.574 8.310 -0.284 0.107 0.482 327 I N -1.326 119.118 120.570 -0.210 0.000 2.785 327 I HA 1.070 nan 4.170 nan 0.000 0.302 327 I C -2.388 173.663 176.117 -0.109 0.000 1.069 327 I CA -2.278 58.918 61.300 -0.174 0.000 1.045 327 I CB 3.728 41.607 38.000 -0.201 0.000 1.236 327 I HN 0.092 8.194 8.210 -0.180 0.000 0.429 328 A N 0.407 123.191 122.820 -0.060 0.000 2.612 328 A HA 0.469 nan 4.320 nan 0.000 0.293 328 A C -2.537 175.086 177.584 0.066 0.000 1.075 328 A CA -0.811 51.223 52.037 -0.004 0.000 0.680 328 A CB 3.509 22.453 19.000 -0.093 0.000 1.279 328 A HN -0.110 8.016 8.150 -0.040 0.000 0.411 329 Q N 0.300 120.151 119.800 0.084 0.000 2.274 329 Q HA -0.053 nan 4.340 nan 0.000 0.280 329 Q C -0.606 175.430 176.000 0.060 0.000 1.047 329 Q CA 0.121 55.955 55.803 0.051 0.000 0.907 329 Q CB 0.748 29.510 28.738 0.040 0.000 1.171 329 Q HN 0.452 8.777 8.270 0.092 0.000 0.381 330 V N 6.164 126.075 119.914 -0.005 0.000 2.924 330 V HA 0.071 nan 4.120 nan 0.000 0.305 330 V C -1.466 174.527 176.094 -0.167 0.000 1.073 330 V CA -0.316 61.989 62.300 0.009 0.000 1.098 330 V CB 1.005 32.799 31.823 -0.048 0.000 1.000 330 V HN -0.015 8.139 8.190 -0.059 0.000 0.484 331 K N 8.119 128.469 120.400 -0.083 0.000 2.616 331 K HA 0.256 nan 4.320 nan 0.000 0.241 331 K C -1.497 175.110 176.600 0.012 0.000 0.961 331 K CA -1.084 55.129 56.287 -0.123 0.000 0.942 331 K CB 1.826 34.274 32.500 -0.086 0.000 1.153 331 K HN 0.022 8.223 8.250 0.080 0.097 0.452 332 Y N 3.689 124.092 120.300 0.172 0.000 2.587 332 Y HA -0.044 nan 4.550 nan 0.000 0.344 332 Y C -0.048 175.926 175.900 0.124 0.000 1.061 332 Y CA 0.016 58.249 58.100 0.222 0.000 1.370 332 Y CB -0.787 37.763 38.460 0.151 0.000 1.163 332 Y HN 0.222 8.292 8.280 -0.350 0.000 0.527 333 T N 4.039 118.743 114.554 0.250 0.000 2.816 333 T HA 0.345 nan 4.350 nan 0.000 0.299 333 T C -0.592 174.157 174.700 0.082 0.000 1.230 333 T CA -1.277 60.889 62.100 0.111 0.000 1.007 333 T CB 2.402 71.280 68.868 0.017 0.000 1.289 333 T HN -0.204 8.208 8.240 0.286 0.000 0.508 334 S N 0.210 115.937 115.700 0.045 0.000 2.503 334 S HA -0.061 nan 4.470 nan 0.000 0.217 334 S C -0.050 174.546 174.600 -0.008 0.000 0.999 334 S CA 0.503 58.720 58.200 0.029 0.000 0.914 334 S CB 0.341 63.557 63.200 0.027 0.000 0.782 334 S HN 0.186 8.519 8.310 0.039 0.000 0.520 335 A N 2.320 125.124 122.820 -0.027 0.000 2.492 335 A HA 0.010 nan 4.320 nan 0.000 0.254 335 A C -0.474 177.059 177.584 -0.085 0.000 1.091 335 A CA 0.515 52.520 52.037 -0.053 0.000 0.768 335 A CB 0.389 19.351 19.000 -0.064 0.000 1.028 335 A HN -0.206 7.887 8.150 -0.018 0.046 0.498 336 S N 3.011 118.669 115.700 -0.071 0.000 2.607 336 S HA 0.537 nan 4.470 nan 0.000 0.303 336 S C -1.113 173.444 174.600 -0.073 0.000 1.086 336 S CA -0.475 57.679 58.200 -0.077 0.000 0.995 336 S CB 2.365 65.538 63.200 -0.044 0.000 1.084 336 S HN 0.060 8.338 8.310 -0.052 0.000 0.507 337 S N 0.841 116.496 115.700 -0.075 0.000 2.751 337 S HA 0.117 nan 4.470 nan 0.000 0.148 337 S C -1.848 172.726 174.600 -0.043 0.000 1.057 337 S CA 0.327 58.489 58.200 -0.064 0.000 1.103 337 S CB 0.860 64.003 63.200 -0.095 0.000 1.709 337 S HN 0.036 8.486 8.310 -0.075 -0.185 0.484 338 T N 4.081 118.626 114.554 -0.017 0.000 2.779 338 T HA 0.246 nan 4.350 nan 0.000 0.296 338 T C -0.644 174.067 174.700 0.020 0.000 0.938 338 T CA 0.294 62.401 62.100 0.012 0.000 1.119 338 T CB 0.176 69.061 68.868 0.029 0.000 0.891 338 T HN -0.196 8.035 8.240 -0.015 0.000 0.526 339 S N 5.584 121.301 115.700 0.030 0.000 2.607 339 S HA 0.316 nan 4.470 nan 0.000 0.303 339 S C -1.449 173.180 174.600 0.049 0.000 1.086 339 S CA -1.814 56.404 58.200 0.031 0.000 0.995 339 S CB 2.684 65.899 63.200 0.024 0.000 1.084 339 S HN 0.790 9.122 8.310 0.037 0.000 0.507 340 A N 0.933 123.781 122.820 0.048 0.000 2.310 340 A HA 0.403 nan 4.320 nan 0.000 0.299 340 A C -1.133 176.485 177.584 0.056 0.000 1.147 340 A CA -1.251 50.822 52.037 0.060 0.000 0.818 340 A CB 0.788 19.823 19.000 0.057 0.000 1.096 340 A HN 0.453 8.627 8.150 0.039 0.000 0.495 341 L N 4.262 125.525 121.223 0.067 0.000 2.313 341 L HA 0.046 nan 4.340 nan 0.000 0.282 341 L C -0.898 176.003 176.870 0.053 0.000 1.092 341 L CA 0.097 54.970 54.840 0.056 0.000 0.831 341 L CB -0.031 42.065 42.059 0.060 0.000 1.159 341 L HN -0.027 8.169 8.230 0.083 0.083 0.442 342 T N 0.000 114.578 114.554 0.040 0.000 3.816 342 T HA 0.000 nan 4.350 nan 0.000 0.228 342 T CA 0.000 62.122 62.100 0.037 0.000 1.349 342 T CB 0.000 68.888 68.868 0.033 0.000 0.612 342 T HN 0.000 8.261 8.240 0.035 0.000 0.658