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 3k73_1_P DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE CTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAELSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 A N 1.290 124.090 122.820 -0.034 0.000 2.366 2 A HA 0.636 4.947 4.320 -0.015 0.000 0.250 2 A C -0.280 177.276 177.584 -0.046 0.000 1.099 2 A CA -0.538 51.473 52.037 -0.042 0.000 0.794 2 A CB 0.175 19.145 19.000 -0.051 0.000 1.056 2 A HN 0.755 nan 8.150 nan 0.000 0.499 3 V N 1.363 121.246 119.914 -0.053 0.000 2.540 3 V HA 0.022 4.132 4.120 -0.015 0.000 0.297 3 V C 0.590 176.640 176.094 -0.072 0.000 1.024 3 V CA 0.542 62.806 62.300 -0.060 0.000 1.105 3 V CB -0.064 31.721 31.823 -0.063 0.000 0.938 3 V HN 0.738 nan 8.190 nan 0.000 0.482 4 K N 4.126 124.479 120.400 -0.077 0.000 2.284 4 K HA 0.495 4.806 4.320 -0.015 0.000 0.287 4 K C -0.773 175.747 176.600 -0.132 0.000 1.081 4 K CA -0.313 55.919 56.287 -0.091 0.000 0.910 4 K CB 1.329 33.784 32.500 -0.075 0.000 1.088 4 K HN 0.512 nan 8.250 nan 0.000 0.478 5 V N 2.348 122.182 119.914 -0.133 0.000 2.483 5 V HA 0.562 4.673 4.120 -0.015 0.000 0.295 5 V C -0.220 175.754 176.094 -0.199 0.000 1.035 5 V CA -0.910 61.293 62.300 -0.163 0.000 0.896 5 V CB 1.581 33.336 31.823 -0.114 0.000 0.986 5 V HN 0.842 nan 8.190 nan 0.000 0.447 6 A N 5.382 128.005 122.820 -0.328 0.000 2.331 6 A HA 0.858 5.168 4.320 -0.015 0.000 0.320 6 A C -0.785 176.675 177.584 -0.207 0.000 1.138 6 A CA -0.547 51.264 52.037 -0.377 0.000 0.790 6 A CB 0.766 19.142 19.000 -1.041 0.000 1.206 6 A HN 0.771 nan 8.150 nan 0.000 0.470 7 I N 2.365 122.939 120.570 0.007 0.000 2.312 7 I HA 0.175 4.336 4.170 -0.015 0.000 0.290 7 I C -0.123 176.117 176.117 0.205 0.000 1.008 7 I CA -0.417 60.962 61.300 0.133 0.000 1.226 7 I CB 1.378 39.563 38.000 0.308 0.000 1.371 7 I HN 0.645 nan 8.210 nan 0.000 0.468 8 N N 5.098 123.910 118.700 0.186 0.000 2.439 8 N HA 0.514 5.245 4.740 -0.015 0.000 0.249 8 N C -0.171 175.515 175.510 0.293 0.000 1.003 8 N CA 0.252 53.473 53.050 0.284 0.000 0.942 8 N CB 1.047 39.712 38.487 0.295 0.000 1.115 8 N HN 0.809 nan 8.380 nan 0.000 0.505 9 G N 3.136 112.128 108.800 0.320 0.000 2.897 9 G HA2 -0.222 3.729 3.960 -0.015 0.000 0.436 9 G HA3 -0.222 3.729 3.960 -0.015 0.000 0.436 9 G C -0.519 174.594 174.900 0.355 0.000 1.079 9 G CA -0.774 44.514 45.100 0.315 0.000 1.090 9 G HN 0.505 nan 8.290 nan 0.000 0.480 10 F N 3.493 123.530 119.950 0.145 0.000 2.705 10 F HA 0.478 4.994 4.527 -0.019 0.000 0.355 10 F C 1.271 177.120 175.800 0.082 0.000 1.172 10 F CA -0.059 58.004 58.000 0.105 0.000 1.332 10 F CB -0.239 38.805 39.000 0.074 0.000 1.621 10 F HN 0.589 nan 8.300 nan 0.000 0.605 11 G N 1.205 110.049 108.800 0.073 0.000 2.695 11 G HA2 0.152 4.103 3.960 -0.015 0.000 0.213 11 G HA3 0.152 4.103 3.960 -0.015 0.000 0.213 11 G C 1.132 175.998 174.900 -0.055 0.000 1.406 11 G CA -0.399 44.720 45.100 0.031 0.000 1.049 11 G HN 0.126 nan 8.290 nan 0.000 0.573 12 R N -0.673 119.824 120.500 -0.006 0.000 2.097 12 R HA -0.083 4.247 4.340 -0.015 0.000 0.236 12 R C 2.450 178.751 176.300 0.003 0.000 1.135 12 R CA 1.036 57.127 56.100 -0.015 0.000 0.934 12 R CB -1.053 29.256 30.300 0.016 0.000 0.846 12 R HN 0.423 nan 8.270 nan 0.000 0.431 13 I N 0.041 120.647 120.570 0.060 0.000 2.252 13 I HA -0.105 4.056 4.170 -0.015 0.000 0.245 13 I C 2.458 178.634 176.117 0.100 0.000 1.102 13 I CA 1.480 62.849 61.300 0.115 0.000 1.385 13 I CB -1.916 36.196 38.000 0.187 0.000 1.064 13 I HN 0.230 nan 8.210 nan 0.000 0.414 14 G N 1.233 110.089 108.800 0.094 0.000 2.476 14 G HA2 -0.262 3.689 3.960 -0.015 0.000 0.218 14 G HA3 -0.262 3.689 3.960 -0.015 0.000 0.218 14 G C 1.900 176.808 174.900 0.013 0.000 1.164 14 G CA 0.535 45.719 45.100 0.139 0.000 0.768 14 G HN 0.338 nan 8.290 nan 0.000 0.560 15 R N -0.290 120.006 120.500 -0.341 0.000 2.090 15 R HA 0.170 4.501 4.340 -0.015 0.000 0.228 15 R C 2.613 178.848 176.300 -0.108 0.000 1.110 15 R CA 0.607 56.340 56.100 -0.611 0.000 0.973 15 R CB -0.379 29.409 30.300 -0.854 0.000 0.869 15 R HN 0.335 nan 8.270 nan 0.000 0.440 16 L N 0.106 121.310 121.223 -0.032 0.000 2.217 16 L HA -0.029 4.301 4.340 -0.015 0.000 0.211 16 L C 2.573 179.502 176.870 0.100 0.000 1.107 16 L CA 0.754 55.624 54.840 0.051 0.000 0.783 16 L CB -0.471 41.616 42.059 0.046 0.000 0.919 16 L HN 0.208 nan 8.230 nan 0.000 0.442 17 A N -0.003 122.887 122.820 0.116 0.000 1.897 17 A HA -0.230 4.081 4.320 -0.015 0.000 0.215 17 A C 2.149 179.820 177.584 0.144 0.000 1.181 17 A CA 1.044 53.147 52.037 0.110 0.000 0.620 17 A CB -0.698 18.372 19.000 0.117 0.000 0.821 17 A HN 0.357 nan 8.150 nan 0.000 0.443 18 F N 0.806 120.817 119.950 0.102 0.000 2.065 18 F HA -0.249 4.272 4.527 -0.011 0.000 0.298 18 F C 2.488 178.362 175.800 0.123 0.000 1.112 18 F CA 2.226 60.317 58.000 0.152 0.000 1.212 18 F CB -0.180 38.996 39.000 0.293 0.000 0.975 18 F HN 0.117 nan 8.300 nan 0.000 0.476 19 R N -0.388 120.344 120.500 0.387 0.000 2.083 19 R HA -0.216 4.115 4.340 -0.015 0.000 0.237 19 R C 2.313 178.697 176.300 0.140 0.000 1.137 19 R CA 1.730 58.037 56.100 0.344 0.000 0.951 19 R CB -0.498 29.997 30.300 0.325 0.000 0.851 19 R HN 0.156 nan 8.270 nan 0.000 0.434 20 R N 1.237 121.781 120.500 0.075 0.000 2.096 20 R HA -0.038 4.293 4.340 -0.015 0.000 0.235 20 R C 1.891 178.166 176.300 -0.043 0.000 1.127 20 R CA 1.328 57.433 56.100 0.008 0.000 0.968 20 R CB -0.403 29.893 30.300 -0.006 0.000 0.861 20 R HN 0.224 nan 8.270 nan 0.000 0.440 21 I N 0.621 121.144 120.570 -0.078 0.000 2.493 21 I HA -0.239 3.922 4.170 -0.015 0.000 0.254 21 I C 1.706 177.733 176.117 -0.150 0.000 1.160 21 I CA 0.779 61.999 61.300 -0.134 0.000 1.445 21 I CB -0.217 37.676 38.000 -0.179 0.000 1.086 21 I HN 0.213 nan 8.210 nan 0.000 0.433 22 Q N 1.047 120.760 119.800 -0.145 0.000 2.234 22 Q HA -0.212 4.118 4.340 -0.015 0.000 0.206 22 Q C 1.468 177.438 176.000 -0.050 0.000 0.980 22 Q CA 1.358 57.111 55.803 -0.083 0.000 0.869 22 Q CB -0.390 28.378 28.738 0.050 0.000 0.912 22 Q HN 0.713 nan 8.270 nan 0.000 0.436 23 E N -0.540 119.630 120.200 -0.049 0.000 2.451 23 E HA 0.206 4.546 4.350 -0.015 0.000 0.194 23 E C -0.474 176.090 176.600 -0.059 0.000 1.027 23 E CA -0.104 56.266 56.400 -0.049 0.000 0.914 23 E CB 0.538 30.211 29.700 -0.046 0.000 1.054 23 E HN -0.123 nan 8.360 nan 0.000 0.461 24 V N 2.101 121.974 119.914 -0.070 0.000 2.376 24 V HA 0.177 4.288 4.120 -0.015 0.000 0.287 24 V C -0.252 175.802 176.094 -0.067 0.000 1.015 24 V CA -0.813 61.444 62.300 -0.072 0.000 0.834 24 V CB 1.302 33.072 31.823 -0.087 0.000 1.001 24 V HN 0.189 nan 8.190 nan 0.000 0.428 25 E N 2.746 122.914 120.200 -0.054 0.000 2.398 25 E HA 0.435 4.776 4.350 -0.015 0.000 0.263 25 E C 1.257 177.829 176.600 -0.048 0.000 1.046 25 E CA 0.909 57.281 56.400 -0.047 0.000 0.908 25 E CB 0.700 30.379 29.700 -0.036 0.000 0.963 25 E HN 1.028 nan 8.360 nan 0.000 0.431 26 G N 2.193 110.965 108.800 -0.046 0.000 2.159 26 G HA2 -0.274 3.676 3.960 -0.015 0.000 0.256 26 G HA3 -0.274 3.676 3.960 -0.015 0.000 0.256 26 G C -0.103 174.763 174.900 -0.056 0.000 0.977 26 G CA -0.132 44.941 45.100 -0.046 0.000 0.652 26 G HN 0.343 nan 8.290 nan 0.000 0.531 27 L N 0.136 121.318 121.223 -0.068 0.000 2.381 27 L HA 0.704 5.035 4.340 -0.015 0.000 0.274 27 L C -0.257 176.555 176.870 -0.097 0.000 0.988 27 L CA -0.699 54.092 54.840 -0.082 0.000 0.824 27 L CB 2.124 44.129 42.059 -0.090 0.000 1.263 27 L HN 0.123 nan 8.230 nan 0.000 0.410 28 E N 2.033 122.175 120.200 -0.097 0.000 2.256 28 E HA 0.378 4.719 4.350 -0.015 0.000 0.268 28 E C -1.320 175.212 176.600 -0.112 0.000 0.877 28 E CA -0.722 55.612 56.400 -0.109 0.000 0.757 28 E CB 3.218 32.872 29.700 -0.077 0.000 1.183 28 E HN 0.213 nan 8.360 nan 0.000 0.418 29 V N 4.273 124.101 119.914 -0.144 0.000 2.405 29 V HA 0.017 4.128 4.120 -0.015 0.000 0.264 29 V C 1.139 177.223 176.094 -0.017 0.000 1.048 29 V CA -0.007 62.255 62.300 -0.064 0.000 0.966 29 V CB 0.750 32.568 31.823 -0.007 0.000 1.015 29 V HN 0.653 nan 8.190 nan 0.000 0.477 30 V N 1.965 121.859 119.914 -0.034 0.000 3.644 30 V HA 0.732 4.843 4.120 -0.015 0.000 0.267 30 V C 0.641 176.725 176.094 -0.017 0.000 1.277 30 V CA 0.684 62.966 62.300 -0.029 0.000 1.096 30 V CB 0.059 31.867 31.823 -0.024 0.000 0.828 30 V HN 0.863 nan 8.190 nan 0.000 0.446 31 A N -0.621 122.201 122.820 0.003 0.000 2.589 31 A HA 0.810 5.121 4.320 -0.015 0.000 0.296 31 A C -1.344 176.294 177.584 0.090 0.000 1.062 31 A CA -0.393 51.699 52.037 0.091 0.000 0.686 31 A CB 2.238 21.430 19.000 0.320 0.000 1.282 31 A HN 0.406 nan 8.150 nan 0.000 0.404 32 V N 1.792 121.762 119.914 0.093 0.000 2.760 32 V HA 0.580 4.690 4.120 -0.015 0.000 0.309 32 V C -0.830 175.399 176.094 0.226 0.000 1.077 32 V CA -0.614 61.723 62.300 0.063 0.000 0.910 32 V CB 2.260 33.906 31.823 -0.296 0.000 1.008 32 V HN 0.999 nan 8.190 nan 0.000 0.424 33 N N 3.402 122.295 118.700 0.321 0.000 2.284 33 N HA 0.580 5.310 4.740 -0.015 0.000 0.300 33 N C -1.039 174.625 175.510 0.257 0.000 1.047 33 N CA -0.368 52.881 53.050 0.330 0.000 0.821 33 N CB 2.138 40.860 38.487 0.391 0.000 1.337 33 N HN 0.811 nan 8.380 nan 0.000 0.482 34 D N 1.814 122.337 120.400 0.206 0.000 3.344 34 D HA 0.348 4.979 4.640 -0.015 0.000 0.308 34 D C -0.783 175.601 176.300 0.139 0.000 1.356 34 D CA -0.256 53.859 54.000 0.192 0.000 0.998 34 D CB 0.803 41.731 40.800 0.214 0.000 1.370 34 D HN 0.443 nan 8.370 nan 0.000 0.610 35 L N 1.100 122.391 121.223 0.114 0.000 3.209 35 L HA 0.317 4.647 4.340 -0.015 0.000 0.279 35 L C 0.223 177.130 176.870 0.062 0.000 1.301 35 L CA 0.004 54.888 54.840 0.074 0.000 1.004 35 L CB 1.197 43.286 42.059 0.049 0.000 1.402 35 L HN 0.174 nan 8.230 nan 0.000 0.577 36 T N -1.333 113.262 114.554 0.069 0.000 2.762 36 T HA 0.238 4.579 4.350 -0.015 0.000 0.301 36 T C -1.519 173.208 174.700 0.045 0.000 1.299 36 T CA -0.655 61.478 62.100 0.054 0.000 1.005 36 T CB 1.806 70.713 68.868 0.065 0.000 1.377 36 T HN 0.343 nan 8.240 nan 0.000 0.504 37 D N 1.080 121.498 120.400 0.030 0.000 2.377 37 D HA 0.144 4.775 4.640 -0.015 0.000 0.245 37 D C 0.089 176.403 176.300 0.023 0.000 1.196 37 D CA -0.267 53.746 54.000 0.021 0.000 0.962 37 D CB 0.693 41.500 40.800 0.011 0.000 1.127 37 D HN 0.450 nan 8.370 nan 0.000 0.471 38 D N -0.149 120.263 120.400 0.021 0.000 2.234 38 D HA -0.101 4.530 4.640 -0.015 0.000 0.205 38 D C 1.277 177.577 176.300 -0.001 0.000 0.962 38 D CA 0.760 54.780 54.000 0.034 0.000 0.855 38 D CB -0.176 40.663 40.800 0.065 0.000 0.951 38 D HN 0.498 nan 8.370 nan 0.000 0.500 39 D N -0.302 120.100 120.400 0.004 0.000 2.144 39 D HA -0.141 4.490 4.640 -0.015 0.000 0.199 39 D C 1.914 178.220 176.300 0.009 0.000 0.984 39 D CA 0.740 54.741 54.000 0.001 0.000 0.834 39 D CB 0.130 40.928 40.800 -0.004 0.000 0.955 39 D HN -0.032 nan 8.370 nan 0.000 0.465 40 M N -0.211 119.395 119.600 0.010 0.000 2.099 40 M HA -0.045 4.426 4.480 -0.015 0.000 0.262 40 M C 1.639 177.968 176.300 0.049 0.000 1.067 40 M CA 1.431 56.753 55.300 0.037 0.000 1.124 40 M CB -0.309 32.312 32.600 0.035 0.000 1.353 40 M HN 0.059 nan 8.290 nan 0.000 0.410 41 L N -0.324 120.901 121.223 0.004 0.000 2.012 41 L HA -0.218 4.113 4.340 -0.015 0.000 0.210 41 L C 2.578 179.297 176.870 -0.251 0.000 1.073 41 L CA 1.475 56.296 54.840 -0.032 0.000 0.748 41 L CB -1.359 40.629 42.059 -0.118 0.000 0.891 41 L HN 0.458 nan 8.230 nan 0.000 0.431 42 A N -0.759 121.826 122.820 -0.392 0.000 1.902 42 A HA -0.290 4.021 4.320 -0.015 0.000 0.217 42 A C 2.106 179.568 177.584 -0.205 0.000 1.181 42 A CA 1.901 53.656 52.037 -0.470 0.000 0.623 42 A CB -0.893 17.918 19.000 -0.315 0.000 0.818 42 A HN 0.526 nan 8.150 nan 0.000 0.443 43 H N -0.066 118.932 119.070 -0.120 0.000 2.352 43 H HA -0.041 4.516 4.556 0.002 0.000 0.299 43 H C 1.666 177.002 175.328 0.015 0.000 1.097 43 H CA 2.087 58.142 56.048 0.012 0.000 1.311 43 H CB -0.204 29.595 29.762 0.062 0.000 1.377 43 H HN 0.375 nan 8.280 nan 0.000 0.504 44 L N -0.443 120.793 121.223 0.022 0.000 2.313 44 L HA -0.061 4.270 4.340 -0.015 0.000 0.214 44 L C 2.211 178.970 176.870 -0.186 0.000 1.119 44 L CA 0.336 55.147 54.840 -0.047 0.000 0.809 44 L CB -0.183 41.869 42.059 -0.011 0.000 0.933 44 L HN 0.306 nan 8.230 nan 0.000 0.449 45 L N -0.020 121.044 121.223 -0.266 0.000 2.072 45 L HA -0.140 4.191 4.340 -0.015 0.000 0.205 45 L C 2.439 179.108 176.870 -0.334 0.000 1.079 45 L CA 1.775 56.389 54.840 -0.376 0.000 0.752 45 L CB -0.353 41.395 42.059 -0.519 0.000 0.906 45 L HN 0.030 nan 8.230 nan 0.000 0.436 46 K N -1.436 118.734 120.400 -0.382 0.000 2.057 46 K HA -0.090 4.220 4.320 -0.015 0.000 0.206 46 K C -0.349 175.898 176.600 -0.589 0.000 1.050 46 K CA 1.105 57.088 56.287 -0.506 0.000 0.935 46 K CB -0.101 31.883 32.500 -0.859 0.000 0.715 46 K HN 0.174 nan 8.250 nan 0.000 0.439 47 Y N 0.184 120.363 120.300 -0.202 0.000 2.364 47 Y HA 0.290 4.829 4.550 -0.018 0.000 0.340 47 Y C -0.609 175.219 175.900 -0.121 0.000 0.975 47 Y CA -1.611 56.384 58.100 -0.174 0.000 1.089 47 Y CB 1.540 39.819 38.460 -0.302 0.000 1.192 47 Y HN -0.114 nan 8.280 nan 0.000 0.454 48 D N 1.537 121.990 120.400 0.087 0.000 2.736 48 D HA 0.180 4.811 4.640 -0.015 0.000 0.243 48 D C 0.397 176.721 176.300 0.041 0.000 1.304 48 D CA -0.187 53.835 54.000 0.037 0.000 0.934 48 D CB 1.936 42.742 40.800 0.009 0.000 1.382 48 D HN 0.601 nan 8.370 nan 0.000 0.571 49 T N 2.991 117.565 114.554 0.033 0.000 2.624 49 T HA -0.163 4.178 4.350 -0.015 0.000 0.268 49 T C 1.811 176.518 174.700 0.011 0.000 1.041 49 T CA 1.321 63.436 62.100 0.025 0.000 1.159 49 T CB 0.068 68.951 68.868 0.025 0.000 0.863 49 T HN 0.464 nan 8.240 nan 0.000 0.434 50 M N 0.382 119.980 119.600 -0.004 0.000 2.466 50 M HA 0.169 4.640 4.480 -0.015 0.000 0.265 50 M C 1.922 178.215 176.300 -0.011 0.000 1.122 50 M CA 0.986 56.276 55.300 -0.018 0.000 1.157 50 M CB -0.620 31.955 32.600 -0.042 0.000 1.352 50 M HN 0.170 nan 8.290 nan 0.000 0.464 51 Q N 0.444 120.243 119.800 -0.002 0.000 2.319 51 Q HA 0.354 4.685 4.340 -0.015 0.000 0.202 51 Q C 0.690 176.698 176.000 0.013 0.000 0.896 51 Q CA 0.473 56.278 55.803 0.004 0.000 0.942 51 Q CB 0.612 29.355 28.738 0.009 0.000 1.083 51 Q HN 0.572 nan 8.270 nan 0.000 0.510 52 G N 1.640 110.452 108.800 0.021 0.000 2.707 52 G HA2 -0.223 3.727 3.960 -0.015 0.000 0.686 52 G HA3 -0.223 3.727 3.960 -0.015 0.000 0.686 52 G C -0.953 173.971 174.900 0.040 0.000 1.315 52 G CA -0.925 44.191 45.100 0.027 0.000 0.832 52 G HN 0.215 nan 8.290 nan 0.000 0.573 53 R N -0.631 119.893 120.500 0.040 0.000 2.585 53 R HA 0.249 4.580 4.340 -0.015 0.000 0.275 53 R C 0.669 176.974 176.300 0.008 0.000 1.018 53 R CA -0.140 55.966 56.100 0.010 0.000 1.072 53 R CB 0.217 30.520 30.300 0.005 0.000 0.953 53 R HN 0.514 nan 8.270 nan 0.000 0.419 54 F N 2.769 122.634 119.950 -0.142 0.000 2.578 54 F HA -0.090 4.428 4.527 -0.014 0.000 0.381 54 F C 1.490 177.241 175.800 -0.082 0.000 1.069 54 F CA 0.537 58.480 58.000 -0.096 0.000 1.231 54 F CB 0.754 39.688 39.000 -0.110 0.000 1.086 54 F HN 0.637 nan 8.300 nan 0.000 0.564 55 T N 2.362 116.480 114.554 -0.727 0.000 2.812 55 T HA 0.137 4.478 4.350 -0.015 0.000 0.264 55 T C 1.447 175.878 174.700 -0.448 0.000 1.042 55 T CA 0.544 62.358 62.100 -0.476 0.000 1.140 55 T CB -0.973 67.678 68.868 -0.362 0.000 0.870 55 T HN 0.663 nan 8.240 nan 0.000 0.445 56 G N 0.959 109.301 108.800 -0.764 0.000 2.479 56 G HA2 0.383 4.334 3.960 -0.015 0.000 0.275 56 G HA3 0.383 4.334 3.960 -0.015 0.000 0.275 56 G C -0.568 174.415 174.900 0.139 0.000 1.421 56 G CA -0.668 44.316 45.100 -0.193 0.000 1.059 56 G HN 0.517 nan 8.290 nan 0.000 0.535 57 E N -1.390 118.946 120.200 0.228 0.000 2.179 57 E HA 0.478 4.819 4.350 -0.015 0.000 0.275 57 E C -1.086 175.639 176.600 0.209 0.000 0.945 57 E CA -0.539 55.967 56.400 0.177 0.000 0.792 57 E CB 2.386 32.149 29.700 0.105 0.000 1.125 57 E HN 0.112 nan 8.360 nan 0.000 0.397 58 V N 2.476 122.463 119.914 0.122 0.000 2.540 58 V HA 0.387 4.498 4.120 -0.015 0.000 0.302 58 V C -0.343 175.780 176.094 0.048 0.000 1.035 58 V CA -0.684 61.650 62.300 0.056 0.000 0.873 58 V CB 1.805 33.573 31.823 -0.091 0.000 0.992 58 V HN 0.678 nan 8.190 nan 0.000 0.428 59 E N 2.439 122.688 120.200 0.082 0.000 2.292 59 E HA 0.572 4.912 4.350 -0.015 0.000 0.272 59 E C -1.589 175.072 176.600 0.102 0.000 0.881 59 E CA -0.611 55.834 56.400 0.074 0.000 0.754 59 E CB 2.748 32.491 29.700 0.071 0.000 1.201 59 E HN 0.468 nan 8.360 nan 0.000 0.425 60 V N 4.121 124.080 119.914 0.075 0.000 2.555 60 V HA 0.243 4.354 4.120 -0.015 0.000 0.286 60 V C 0.359 176.490 176.094 0.061 0.000 1.044 60 V CA -0.133 62.218 62.300 0.085 0.000 1.026 60 V CB 0.774 32.628 31.823 0.052 0.000 0.981 60 V HN 0.476 nan 8.190 nan 0.000 0.480 61 V N 1.354 121.300 119.914 0.052 0.000 3.158 61 V HA 0.647 4.757 4.120 -0.015 0.000 0.311 61 V C -0.395 175.694 176.094 -0.008 0.000 1.181 61 V CA -1.224 61.085 62.300 0.015 0.000 1.054 61 V CB 1.951 33.775 31.823 0.001 0.000 1.085 61 V HN 0.647 nan 8.190 nan 0.000 0.446 62 D N 0.934 121.323 120.400 -0.018 0.000 2.434 62 D HA 0.440 5.070 4.640 -0.015 0.000 0.252 62 D C 1.262 177.525 176.300 -0.062 0.000 1.185 62 D CA 2.201 56.183 54.000 -0.030 0.000 0.886 62 D CB 0.476 41.263 40.800 -0.021 0.000 1.148 62 D HN 1.609 nan 8.370 nan 0.000 0.483 63 G N 1.993 110.744 108.800 -0.082 0.000 2.159 63 G HA2 -0.048 3.903 3.960 -0.015 0.000 0.256 63 G HA3 -0.048 3.903 3.960 -0.015 0.000 0.256 63 G C 0.715 175.477 174.900 -0.229 0.000 0.977 63 G CA 0.160 45.171 45.100 -0.148 0.000 0.652 63 G HN 1.202 nan 8.290 nan 0.000 0.531 64 G N -1.099 107.602 108.800 -0.165 0.000 2.566 64 G HA2 0.680 4.630 3.960 -0.015 0.000 0.138 64 G HA3 0.680 4.630 3.960 -0.015 0.000 0.138 64 G C -0.714 174.160 174.900 -0.043 0.000 1.133 64 G CA 0.091 45.060 45.100 -0.217 0.000 1.037 64 G HN 1.640 nan 8.290 nan 0.000 0.491 65 F N -1.067 118.804 119.950 -0.132 0.000 2.645 65 F HA 0.900 5.418 4.527 -0.015 0.000 0.310 65 F C -0.596 175.165 175.800 -0.066 0.000 1.102 65 F CA -1.400 56.540 58.000 -0.100 0.000 0.952 65 F CB 1.905 40.826 39.000 -0.132 0.000 1.326 65 F HN 0.518 nan 8.300 nan 0.000 0.456 66 R N 1.738 122.336 120.500 0.164 0.000 2.387 66 R HA 0.745 5.076 4.340 -0.015 0.000 0.314 66 R C -1.934 174.481 176.300 0.192 0.000 0.958 66 R CA -0.794 55.368 56.100 0.103 0.000 0.846 66 R CB 2.043 32.382 30.300 0.065 0.000 1.147 66 R HN 0.740 nan 8.270 nan 0.000 0.447 67 V N 4.906 124.949 119.914 0.215 0.000 2.378 67 V HA 0.185 4.296 4.120 -0.015 0.000 0.288 67 V C 0.075 176.307 176.094 0.229 0.000 1.016 67 V CA -0.813 61.651 62.300 0.273 0.000 0.840 67 V CB 1.219 33.290 31.823 0.413 0.000 0.994 67 V HN 0.999 nan 8.190 nan 0.000 0.431 68 N N 4.200 123.027 118.700 0.211 0.000 2.705 68 N HA -0.237 4.494 4.740 -0.015 0.000 0.255 68 N C 1.209 176.778 175.510 0.099 0.000 1.008 68 N CA 0.653 53.791 53.050 0.146 0.000 0.742 68 N CB -0.767 37.811 38.487 0.151 0.000 0.906 68 N HN 1.372 nan 8.380 nan 0.000 0.541 69 G N -0.947 107.905 108.800 0.087 0.000 2.245 69 G HA2 -0.405 3.546 3.960 -0.015 0.000 0.264 69 G HA3 -0.405 3.546 3.960 -0.015 0.000 0.264 69 G C 0.170 175.100 174.900 0.049 0.000 0.985 69 G CA 0.940 46.075 45.100 0.058 0.000 0.625 69 G HN 0.474 nan 8.290 nan 0.000 0.536 70 K N 1.206 121.645 120.400 0.065 0.000 2.227 70 K HA 0.436 4.747 4.320 -0.015 0.000 0.280 70 K C 0.197 176.810 176.600 0.023 0.000 1.041 70 K CA -0.379 55.934 56.287 0.043 0.000 0.905 70 K CB 1.108 33.636 32.500 0.045 0.000 1.068 70 K HN 0.341 nan 8.250 nan 0.000 0.470 71 E N 2.993 123.180 120.200 -0.021 0.000 2.259 71 E HA 0.113 4.454 4.350 -0.015 0.000 0.281 71 E C -1.116 175.398 176.600 -0.145 0.000 1.037 71 E CA -0.474 55.877 56.400 -0.081 0.000 0.854 71 E CB 0.836 30.494 29.700 -0.070 0.000 1.051 71 E HN 0.185 nan 8.360 nan 0.000 0.409 72 V N 6.220 125.944 119.914 -0.318 0.000 2.384 72 V HA 0.224 4.335 4.120 -0.015 0.000 0.287 72 V C 0.129 175.888 176.094 -0.558 0.000 1.020 72 V CA -0.888 61.136 62.300 -0.459 0.000 0.850 72 V CB 1.484 32.831 31.823 -0.793 0.000 0.987 72 V HN 0.595 nan 8.190 nan 0.000 0.436 73 K N 3.083 123.276 120.400 -0.344 0.000 2.270 73 K HA 0.492 4.803 4.320 -0.015 0.000 0.276 73 K C 0.258 176.548 176.600 -0.517 0.000 1.023 73 K CA 0.036 56.091 56.287 -0.387 0.000 0.955 73 K CB 1.682 34.066 32.500 -0.194 0.000 0.975 73 K HN 0.864 nan 8.250 nan 0.000 0.471 74 S N 1.833 117.112 115.700 -0.701 0.000 2.568 74 S HA 0.799 5.260 4.470 -0.015 0.000 0.293 74 S C -0.700 173.381 174.600 -0.864 0.000 1.089 74 S CA -0.816 57.050 58.200 -0.557 0.000 0.945 74 S CB 1.012 64.065 63.200 -0.245 0.000 1.077 74 S HN 0.390 nan 8.310 nan 0.000 0.485 75 F N -0.104 119.857 119.950 0.018 0.000 2.629 75 F HA 0.690 5.209 4.527 -0.013 0.000 0.316 75 F C 0.658 176.468 175.800 0.017 0.000 1.081 75 F CA -0.913 57.090 58.000 0.005 0.000 0.954 75 F CB 2.510 41.496 39.000 -0.023 0.000 1.337 75 F HN 0.599 nan 8.300 nan 0.000 0.474 76 S N 1.005 116.835 115.700 0.216 0.000 2.474 76 S HA 0.243 4.704 4.470 -0.015 0.000 0.224 76 S C -1.183 173.467 174.600 0.084 0.000 1.209 76 S CA -0.168 58.103 58.200 0.118 0.000 1.212 76 S CB -0.344 62.901 63.200 0.077 0.000 1.137 76 S HN 0.522 nan 8.310 nan 0.000 0.446 77 E N 2.520 122.765 120.200 0.076 0.000 2.207 77 E HA 0.440 4.781 4.350 -0.015 0.000 0.250 77 E C -1.903 174.704 176.600 0.013 0.000 0.890 77 E CA -2.192 54.212 56.400 0.007 0.000 0.749 77 E CB 1.314 30.967 29.700 -0.078 0.000 1.193 77 E HN 0.135 nan 8.360 nan 0.000 0.423 78 P HA -0.051 nan 4.420 nan 0.000 0.223 78 P C -0.138 177.206 177.300 0.072 0.000 1.151 78 P CA 0.555 63.672 63.100 0.030 0.000 0.787 78 P CB 0.327 32.013 31.700 -0.023 0.000 0.788 79 D N -0.071 120.343 120.400 0.023 0.000 2.428 79 D HA 0.333 4.964 4.640 -0.015 0.000 0.221 79 D C 1.265 177.529 176.300 -0.059 0.000 1.123 79 D CA -0.449 53.574 54.000 0.037 0.000 0.869 79 D CB 0.947 41.738 40.800 -0.014 0.000 1.032 79 D HN -0.110 nan 8.370 nan 0.000 0.506 80 A N 3.123 125.892 122.820 -0.084 0.000 1.948 80 A HA -0.217 4.093 4.320 -0.015 0.000 0.220 80 A C 2.134 179.473 177.584 -0.408 0.000 1.177 80 A CA 2.063 53.847 52.037 -0.421 0.000 0.636 80 A CB -0.702 17.648 19.000 -1.083 0.000 0.815 80 A HN 0.639 nan 8.150 nan 0.000 0.449 81 S N -0.598 114.953 115.700 -0.247 0.000 2.465 81 S HA -0.127 4.334 4.470 -0.015 0.000 0.241 81 S C 1.403 175.870 174.600 -0.222 0.000 1.000 81 S CA 1.592 59.677 58.200 -0.192 0.000 0.964 81 S CB -0.305 62.841 63.200 -0.090 0.000 0.763 81 S HN 0.623 nan 8.310 nan 0.000 0.512 82 K N 0.211 120.455 120.400 -0.260 0.000 2.372 82 K HA 0.366 4.677 4.320 -0.015 0.000 0.200 82 K C -0.281 176.064 176.600 -0.425 0.000 1.022 82 K CA -0.246 55.882 56.287 -0.266 0.000 1.125 82 K CB 0.152 32.541 32.500 -0.186 0.000 0.855 82 K HN 0.388 nan 8.250 nan 0.000 0.524 83 L N 2.699 123.529 121.223 -0.655 0.000 2.439 83 L HA 0.114 4.445 4.340 -0.015 0.000 0.269 83 L C -1.778 174.513 176.870 -0.964 0.000 1.179 83 L CA -1.601 52.570 54.840 -1.115 0.000 0.828 83 L CB 0.364 41.296 42.059 -1.877 0.000 1.106 83 L HN -0.089 nan 8.230 nan 0.000 0.467 84 P HA 0.015 nan 4.420 nan 0.000 0.214 84 P C 0.372 177.656 177.300 -0.026 0.000 1.807 84 P CA 0.071 62.929 63.100 -0.403 0.000 0.921 84 P CB -0.261 31.216 31.700 -0.372 0.000 1.835 85 W N 0.427 121.654 121.300 -0.121 0.000 2.418 85 W HA -0.019 4.631 4.660 -0.017 0.000 0.292 85 W C 2.300 178.797 176.519 -0.036 0.000 1.213 85 W CA -0.054 57.255 57.345 -0.060 0.000 1.283 85 W CB -0.198 29.247 29.460 -0.025 0.000 1.119 85 W HN 0.112 nan 8.180 nan 0.000 0.542 86 K N 0.814 121.327 120.400 0.187 0.000 2.002 86 K HA -0.202 4.109 4.320 -0.015 0.000 0.209 86 K C 1.422 178.071 176.600 0.081 0.000 1.048 86 K CA 1.936 58.284 56.287 0.102 0.000 0.930 86 K CB -0.320 32.213 32.500 0.056 0.000 0.714 86 K HN -0.054 nan 8.250 nan 0.000 0.438 87 D N 0.703 121.144 120.400 0.068 0.000 2.182 87 D HA -0.155 4.476 4.640 -0.015 0.000 0.201 87 D C 1.674 178.025 176.300 0.086 0.000 0.986 87 D CA 0.999 55.035 54.000 0.061 0.000 0.847 87 D CB 0.041 40.867 40.800 0.042 0.000 0.942 87 D HN 0.258 nan 8.370 nan 0.000 0.467 88 L N -0.565 120.736 121.223 0.131 0.000 2.567 88 L HA 0.085 4.415 4.340 -0.015 0.000 0.225 88 L C -0.111 176.802 176.870 0.072 0.000 1.119 88 L CA 0.006 54.925 54.840 0.131 0.000 0.871 88 L CB -0.233 41.962 42.059 0.226 0.000 1.036 88 L HN -0.043 nan 8.230 nan 0.000 0.459 89 N N 0.077 118.815 118.700 0.062 0.000 2.754 89 N HA -0.165 4.566 4.740 -0.015 0.000 0.248 89 N C -0.375 175.124 175.510 -0.018 0.000 1.093 89 N CA 0.162 53.225 53.050 0.023 0.000 0.699 89 N CB -0.919 37.574 38.487 0.010 0.000 1.016 89 N HN 0.042 nan 8.380 nan 0.000 0.552 90 I N 0.866 121.412 120.570 -0.041 0.000 2.742 90 I HA -0.089 4.072 4.170 -0.015 0.000 0.287 90 I C 1.530 177.566 176.117 -0.134 0.000 1.186 90 I CA 0.481 61.678 61.300 -0.172 0.000 1.417 90 I CB 0.237 37.978 38.000 -0.431 0.000 1.377 90 I HN 0.234 nan 8.210 nan 0.000 0.556 91 D N 5.450 125.771 120.400 -0.132 0.000 2.149 91 D HA 0.029 4.659 4.640 -0.015 0.000 0.206 91 D C 0.340 176.564 176.300 -0.126 0.000 0.967 91 D CA 1.326 55.265 54.000 -0.101 0.000 0.848 91 D CB 0.547 41.300 40.800 -0.079 0.000 0.998 91 D HN 0.282 nan 8.370 nan 0.000 0.474 92 V N 1.319 121.130 119.914 -0.171 0.000 2.760 92 V HA 0.277 4.388 4.120 -0.015 0.000 0.309 92 V C -0.120 175.805 176.094 -0.281 0.000 1.077 92 V CA -0.898 61.296 62.300 -0.177 0.000 0.910 92 V CB 2.818 34.572 31.823 -0.114 0.000 1.008 92 V HN -0.239 nan 8.190 nan 0.000 0.424 93 V N 5.182 124.900 119.914 -0.326 0.000 2.407 93 V HA 0.372 4.482 4.120 -0.015 0.000 0.278 93 V C 0.064 176.014 176.094 -0.242 0.000 1.037 93 V CA -0.438 61.608 62.300 -0.422 0.000 0.900 93 V CB 1.621 33.028 31.823 -0.694 0.000 0.983 93 V HN 0.646 nan 8.190 nan 0.000 0.459 94 L N 4.399 125.528 121.223 -0.156 0.000 2.312 94 L HA 0.337 4.668 4.340 -0.015 0.000 0.287 94 L C 0.337 177.205 176.870 -0.003 0.000 1.091 94 L CA -0.296 54.520 54.840 -0.040 0.000 0.846 94 L CB 0.883 42.956 42.059 0.023 0.000 1.219 94 L HN 0.673 nan 8.230 nan 0.000 0.439 95 E N 3.093 123.301 120.200 0.015 0.000 1.996 95 E HA 0.134 4.475 4.350 -0.015 0.000 0.280 95 E C -0.439 176.268 176.600 0.178 0.000 1.092 95 E CA -0.308 56.145 56.400 0.089 0.000 0.862 95 E CB 0.431 30.199 29.700 0.114 0.000 1.066 95 E HN 0.517 nan 8.360 nan 0.000 0.396 96 C N 3.447 122.871 119.300 0.208 0.000 2.849 96 C HA 0.177 4.627 4.460 -0.015 0.000 0.271 96 C C 1.560 176.694 174.990 0.240 0.000 1.519 96 C CA 0.231 59.376 59.018 0.212 0.000 1.783 96 C CB -1.190 26.670 27.740 0.200 0.000 2.869 96 C HN 0.823 nan 8.230 nan 0.000 0.527 97 T N -2.872 111.869 114.554 0.313 0.000 3.051 97 T HA 0.293 4.634 4.350 -0.015 0.000 0.255 97 T C 1.808 176.716 174.700 0.346 0.000 1.085 97 T CA 1.300 63.635 62.100 0.391 0.000 1.109 97 T CB -0.035 69.165 68.868 0.553 0.000 0.921 97 T HN 0.954 nan 8.240 nan 0.000 0.488 98 G N 0.779 109.702 108.800 0.205 0.000 2.179 98 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.260 98 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.260 98 G C 0.352 175.112 174.900 -0.232 0.000 0.977 98 G CA 0.264 45.340 45.100 -0.040 0.000 0.641 98 G HN 0.564 nan 8.290 nan 0.000 0.533 99 F N -0.830 119.197 119.950 0.128 0.000 2.661 99 F HA 0.490 5.008 4.527 -0.015 0.000 0.306 99 F C 0.919 176.578 175.800 -0.235 0.000 1.094 99 F CA -0.316 57.657 58.000 -0.045 0.000 1.254 99 F CB 0.622 39.559 39.000 -0.105 0.000 1.040 99 F HN 0.184 nan 8.300 nan 0.000 0.562 100 Y N -0.467 119.962 120.300 0.216 0.000 2.666 100 Y HA 0.134 4.674 4.550 -0.017 0.000 0.264 100 Y C 1.061 177.043 175.900 0.136 0.000 1.054 100 Y CA -0.783 57.425 58.100 0.180 0.000 1.121 100 Y CB 0.064 38.660 38.460 0.228 0.000 1.190 100 Y HN -0.085 nan 8.280 nan 0.000 0.587 101 T N -2.504 112.149 114.554 0.166 0.000 3.607 101 T HA 0.305 4.646 4.350 -0.015 0.000 0.225 101 T C -0.464 174.296 174.700 0.100 0.000 0.904 101 T CA -0.115 62.059 62.100 0.122 0.000 0.962 101 T CB -0.418 68.485 68.868 0.057 0.000 1.221 101 T HN 0.359 nan 8.240 nan 0.000 0.641 102 D N -0.626 119.852 120.400 0.130 0.000 2.836 102 D HA 0.219 4.849 4.640 -0.015 0.000 0.215 102 D C 0.729 177.102 176.300 0.123 0.000 1.255 102 D CA -0.820 53.241 54.000 0.103 0.000 0.822 102 D CB 1.586 42.432 40.800 0.078 0.000 1.656 102 D HN -0.002 nan 8.370 nan 0.000 0.511 103 K N 1.823 122.283 120.400 0.099 0.000 2.015 103 K HA -0.228 4.083 4.320 -0.015 0.000 0.216 103 K C 0.756 177.421 176.600 0.108 0.000 1.052 103 K CA 2.104 58.451 56.287 0.100 0.000 0.937 103 K CB -0.068 32.478 32.500 0.077 0.000 0.719 103 K HN 0.487 nan 8.250 nan 0.000 0.446 104 D N 0.462 120.917 120.400 0.091 0.000 2.116 104 D HA -0.169 4.462 4.640 -0.015 0.000 0.193 104 D C 1.888 178.258 176.300 0.116 0.000 0.998 104 D CA 1.394 55.446 54.000 0.087 0.000 0.836 104 D CB -0.088 40.751 40.800 0.064 0.000 0.951 104 D HN 0.294 nan 8.370 nan 0.000 0.449 105 K N 0.363 120.849 120.400 0.142 0.000 2.026 105 K HA -0.037 4.274 4.320 -0.015 0.000 0.208 105 K C 2.128 178.934 176.600 0.344 0.000 1.048 105 K CA 1.122 57.539 56.287 0.217 0.000 0.929 105 K CB -0.128 32.474 32.500 0.170 0.000 0.713 105 K HN 0.032 nan 8.250 nan 0.000 0.439 106 A N 1.054 124.060 122.820 0.309 0.000 2.019 106 A HA -0.236 4.075 4.320 -0.015 0.000 0.219 106 A C 2.016 179.729 177.584 0.214 0.000 1.164 106 A CA 1.471 53.690 52.037 0.303 0.000 0.644 106 A CB -0.444 18.718 19.000 0.270 0.000 0.805 106 A HN 0.279 nan 8.150 nan 0.000 0.449 107 Q N -0.044 119.852 119.800 0.160 0.000 2.248 107 Q HA -0.128 4.202 4.340 -0.015 0.000 0.208 107 Q C 1.930 177.981 176.000 0.086 0.000 0.984 107 Q CA 1.697 57.571 55.803 0.118 0.000 0.875 107 Q CB -0.636 28.157 28.738 0.092 0.000 0.910 107 Q HN 0.629 nan 8.270 nan 0.000 0.433 108 A N -0.017 122.829 122.820 0.044 0.000 1.927 108 A HA -0.291 4.020 4.320 -0.015 0.000 0.220 108 A C 1.781 179.311 177.584 -0.089 0.000 1.185 108 A CA 1.954 53.954 52.037 -0.061 0.000 0.639 108 A CB -1.007 17.919 19.000 -0.123 0.000 0.820 108 A HN 0.592 nan 8.150 nan 0.000 0.451 109 H N -0.664 118.448 119.070 0.071 0.000 2.389 109 H HA -0.054 4.492 4.556 -0.016 0.000 0.299 109 H C 2.136 177.593 175.328 0.215 0.000 1.081 109 H CA 1.538 57.713 56.048 0.211 0.000 1.345 109 H CB -0.179 29.701 29.762 0.197 0.000 1.393 109 H HN 0.413 nan 8.280 nan 0.000 0.520 110 I N 0.905 121.613 120.570 0.230 0.000 2.286 110 I HA -0.155 4.005 4.170 -0.015 0.000 0.245 110 I C 2.113 178.298 176.117 0.114 0.000 1.104 110 I CA 0.881 62.272 61.300 0.152 0.000 1.397 110 I CB -0.965 37.098 38.000 0.106 0.000 1.072 110 I HN 0.190 nan 8.210 nan 0.000 0.417 111 E N 1.243 121.491 120.200 0.079 0.000 2.118 111 E HA -0.166 4.174 4.350 -0.015 0.000 0.195 111 E C 2.247 178.863 176.600 0.028 0.000 0.992 111 E CA 1.492 57.916 56.400 0.040 0.000 0.804 111 E CB -0.153 29.555 29.700 0.014 0.000 0.741 111 E HN 0.487 nan 8.360 nan 0.000 0.458 112 A N -0.404 122.434 122.820 0.030 0.000 2.119 112 A HA 0.140 4.451 4.320 -0.015 0.000 0.217 112 A C 1.812 179.455 177.584 0.099 0.000 1.153 112 A CA 1.270 53.289 52.037 -0.031 0.000 0.692 112 A CB -0.097 18.769 19.000 -0.223 0.000 0.799 112 A HN 0.391 nan 8.150 nan 0.000 0.458 113 G N -2.804 106.109 108.800 0.189 0.000 2.318 113 G HA2 0.237 4.188 3.960 -0.015 0.000 0.172 113 G HA3 0.237 4.188 3.960 -0.015 0.000 0.172 113 G C 0.390 175.402 174.900 0.187 0.000 1.002 113 G CA 0.021 45.228 45.100 0.178 0.000 0.697 113 G HN 1.384 nan 8.290 nan 0.000 0.483 114 A N 0.529 123.496 122.820 0.244 0.000 2.498 114 A HA 0.612 4.923 4.320 -0.015 0.000 0.239 114 A C 1.308 178.917 177.584 0.041 0.000 1.068 114 A CA 1.202 53.274 52.037 0.058 0.000 0.766 114 A CB 0.322 19.299 19.000 -0.037 0.000 1.003 114 A HN 0.359 nan 8.150 nan 0.000 0.497 115 K N 0.517 120.911 120.400 -0.011 0.000 2.116 115 K HA -0.003 4.308 4.320 -0.015 0.000 0.203 115 K C 0.139 176.738 176.600 -0.001 0.000 1.052 115 K CA 1.185 57.471 56.287 -0.002 0.000 0.952 115 K CB -0.008 32.482 32.500 -0.017 0.000 0.729 115 K HN 0.697 nan 8.250 nan 0.000 0.446 116 K N -0.093 120.292 120.400 -0.024 0.000 2.533 116 K HA 0.447 4.758 4.320 -0.015 0.000 0.272 116 K C -1.530 175.047 176.600 -0.039 0.000 0.985 116 K CA -0.805 55.474 56.287 -0.014 0.000 0.876 116 K CB 2.961 35.451 32.500 -0.016 0.000 1.452 116 K HN -0.295 nan 8.250 nan 0.000 0.439 117 V N 1.961 121.870 119.914 -0.009 0.000 2.623 117 V HA 0.382 4.493 4.120 -0.015 0.000 0.304 117 V C -1.524 174.576 176.094 0.009 0.000 1.054 117 V CA -0.864 61.420 62.300 -0.026 0.000 0.882 117 V CB 1.763 33.614 31.823 0.045 0.000 1.002 117 V HN 0.537 nan 8.190 nan 0.000 0.424 118 L N 6.444 127.663 121.223 -0.006 0.000 2.325 118 L HA 0.683 5.014 4.340 -0.015 0.000 0.281 118 L C -0.605 176.304 176.870 0.065 0.000 1.004 118 L CA 0.009 54.870 54.840 0.036 0.000 0.823 118 L CB 1.324 43.396 42.059 0.022 0.000 1.236 118 L HN 0.557 nan 8.230 nan 0.000 0.415 119 I N 3.666 124.300 120.570 0.108 0.000 2.353 119 I HA 0.259 4.420 4.170 -0.015 0.000 0.293 119 I C 0.850 177.081 176.117 0.191 0.000 0.992 119 I CA -0.336 61.052 61.300 0.146 0.000 1.268 119 I CB 1.746 39.838 38.000 0.154 0.000 1.387 119 I HN 0.784 nan 8.210 nan 0.000 0.478 120 S N 4.721 120.553 115.700 0.219 0.000 2.871 120 S HA 0.600 5.061 4.470 -0.015 0.000 0.254 120 S C 0.119 174.865 174.600 0.243 0.000 1.088 120 S CA -0.257 58.147 58.200 0.339 0.000 1.166 120 S CB -0.389 62.994 63.200 0.305 0.000 0.826 120 S HN 0.767 nan 8.310 nan 0.000 0.471 121 A N 0.721 123.659 122.820 0.197 0.000 2.566 121 A HA 0.751 5.061 4.320 -0.015 0.000 0.290 121 A C -3.359 174.286 177.584 0.101 0.000 1.071 121 A CA -1.609 50.473 52.037 0.076 0.000 0.658 121 A CB 0.122 19.140 19.000 0.031 0.000 1.285 121 A HN 0.277 nan 8.150 nan 0.000 0.427 122 P HA 0.445 nan 4.420 nan 0.000 0.268 122 P C -0.553 176.782 177.300 0.060 0.000 1.205 122 P CA 0.414 63.551 63.100 0.062 0.000 0.771 122 P CB 0.985 32.706 31.700 0.036 0.000 0.858 123 A N 1.733 124.593 122.820 0.067 0.000 2.449 123 A HA 0.669 4.980 4.320 -0.015 0.000 0.302 123 A C 0.008 177.626 177.584 0.057 0.000 1.048 123 A CA -0.442 51.636 52.037 0.069 0.000 0.708 123 A CB 0.794 19.849 19.000 0.091 0.000 1.274 123 A HN 0.534 nan 8.150 nan 0.000 0.410 124 T N -0.345 114.239 114.554 0.050 0.000 2.828 124 T HA 0.706 5.047 4.350 -0.015 0.000 0.290 124 T C 0.717 175.447 174.700 0.050 0.000 1.019 124 T CA 0.399 62.525 62.100 0.043 0.000 1.031 124 T CB 1.075 69.963 68.868 0.034 0.000 1.001 124 T HN 2.658 nan 8.240 nan 0.000 0.531 125 G N 0.668 109.493 108.800 0.043 0.000 2.525 125 G HA2 0.000 3.951 3.960 -0.015 0.000 0.685 125 G HA3 0.000 3.951 3.960 -0.015 0.000 0.685 125 G C -0.868 174.058 174.900 0.043 0.000 1.290 125 G CA -0.367 44.760 45.100 0.045 0.000 0.915 125 G HN 0.998 nan 8.290 nan 0.000 0.548 126 D N 0.498 120.923 120.400 0.042 0.000 2.551 126 D HA 0.480 5.111 4.640 -0.015 0.000 0.223 126 D C 0.404 176.730 176.300 0.044 0.000 1.144 126 D CA 0.200 54.224 54.000 0.038 0.000 1.025 126 D CB -0.600 40.221 40.800 0.034 0.000 1.085 126 D HN 0.908 nan 8.370 nan 0.000 0.506 127 L N -0.627 120.625 121.223 0.047 0.000 2.491 127 L HA 0.649 4.980 4.340 -0.015 0.000 0.254 127 L C -0.586 176.315 176.870 0.051 0.000 1.048 127 L CA -1.186 53.685 54.840 0.053 0.000 0.855 127 L CB 0.963 43.061 42.059 0.064 0.000 1.466 127 L HN -0.252 nan 8.230 nan 0.000 0.409 128 K N -0.172 120.261 120.400 0.055 0.000 2.143 128 K HA 0.729 5.040 4.320 -0.015 0.000 0.272 128 K C -0.833 175.805 176.600 0.064 0.000 1.001 128 K CA -0.538 55.781 56.287 0.054 0.000 0.915 128 K CB 1.462 33.995 32.500 0.056 0.000 1.047 128 K HN 0.732 nan 8.250 nan 0.000 0.458 129 T N 3.327 117.916 114.554 0.058 0.000 2.786 129 T HA 0.425 4.766 4.350 -0.015 0.000 0.283 129 T C -0.526 174.212 174.700 0.064 0.000 0.992 129 T CA -0.634 61.506 62.100 0.067 0.000 0.954 129 T CB 0.447 69.350 68.868 0.058 0.000 0.934 129 T HN 0.246 nan 8.240 nan 0.000 0.440 130 I N 3.898 124.518 120.570 0.082 0.000 2.447 130 I HA 0.375 4.536 4.170 -0.015 0.000 0.287 130 I C -0.314 175.857 176.117 0.089 0.000 1.023 130 I CA -0.977 60.373 61.300 0.083 0.000 1.083 130 I CB 1.736 39.804 38.000 0.115 0.000 1.245 130 I HN 0.315 nan 8.210 nan 0.000 0.434 131 V N 6.991 126.945 119.914 0.067 0.000 2.350 131 V HA 0.278 4.389 4.120 -0.015 0.000 0.276 131 V C 0.037 176.187 176.094 0.093 0.000 1.028 131 V CA -0.709 61.634 62.300 0.072 0.000 0.860 131 V CB 1.350 33.192 31.823 0.032 0.000 0.990 131 V HN 0.493 nan 8.190 nan 0.000 0.453 132 F N 5.815 125.759 119.950 -0.010 0.000 2.563 132 F HA 0.178 4.696 4.527 -0.015 0.000 0.363 132 F C 1.462 177.291 175.800 0.048 0.000 1.123 132 F CA 0.694 58.678 58.000 -0.026 0.000 1.307 132 F CB 0.262 39.161 39.000 -0.167 0.000 1.115 132 F HN 0.720 nan 8.300 nan 0.000 0.592 133 N N 2.170 120.678 118.700 -0.320 0.000 2.828 133 N HA -0.223 4.508 4.740 -0.015 0.000 0.248 133 N C 0.639 176.099 175.510 -0.084 0.000 1.044 133 N CA 1.545 54.519 53.050 -0.127 0.000 0.851 133 N CB -1.113 37.389 38.487 0.024 0.000 1.136 133 N HN 0.753 nan 8.380 nan 0.000 0.572 134 T N -0.905 113.594 114.554 -0.092 0.000 3.098 134 T HA 0.088 4.429 4.350 -0.015 0.000 0.246 134 T C 1.125 175.730 174.700 -0.159 0.000 0.983 134 T CA 0.867 62.897 62.100 -0.117 0.000 1.094 134 T CB 0.233 69.044 68.868 -0.094 0.000 1.035 134 T HN 0.448 nan 8.240 nan 0.000 0.456 135 N N 1.142 119.747 118.700 -0.158 0.000 2.301 135 N HA -0.022 4.709 4.740 -0.015 0.000 0.247 135 N C 0.898 176.289 175.510 -0.199 0.000 1.347 135 N CA -0.182 52.762 53.050 -0.177 0.000 0.844 135 N CB -0.754 37.681 38.487 -0.086 0.000 1.332 135 N HN 0.542 nan 8.380 nan 0.000 0.494 136 H N -0.167 118.736 119.070 -0.278 0.000 2.518 136 H HA 0.039 4.586 4.556 -0.015 0.000 0.289 136 H C 0.484 175.698 175.328 -0.191 0.000 1.051 136 H CA 0.733 56.609 56.048 -0.286 0.000 1.280 136 H CB 0.048 29.443 29.762 -0.612 0.000 1.380 136 H HN 0.316 nan 8.280 nan 0.000 0.566 137 Q N 0.405 119.855 119.800 -0.583 0.000 2.482 137 Q HA -0.054 4.276 4.340 -0.015 0.000 0.209 137 Q C 1.293 177.260 176.000 -0.056 0.000 0.961 137 Q CA 0.415 56.065 55.803 -0.256 0.000 0.945 137 Q CB 0.255 28.790 28.738 -0.339 0.000 1.012 137 Q HN 0.430 nan 8.270 nan 0.000 0.515 138 E N 0.169 120.337 120.200 -0.054 0.000 2.418 138 E HA -0.000 4.341 4.350 -0.015 0.000 0.197 138 E C -0.300 176.333 176.600 0.055 0.000 1.026 138 E CA 0.212 56.610 56.400 -0.003 0.000 0.862 138 E CB 0.279 29.971 29.700 -0.014 0.000 0.799 138 E HN 0.234 nan 8.360 nan 0.000 0.518 139 L N 0.898 122.196 121.223 0.125 0.000 2.349 139 L HA 0.164 4.495 4.340 -0.015 0.000 0.275 139 L C 0.522 177.467 176.870 0.125 0.000 1.115 139 L CA -0.163 54.771 54.840 0.157 0.000 0.820 139 L CB 0.998 43.216 42.059 0.265 0.000 1.135 139 L HN 0.070 nan 8.230 nan 0.000 0.445 140 D N -0.412 120.027 120.400 0.064 0.000 2.500 140 D HA 0.180 4.811 4.640 -0.015 0.000 0.217 140 D C 1.099 177.396 176.300 -0.005 0.000 1.159 140 D CA 0.452 54.468 54.000 0.027 0.000 0.828 140 D CB 0.995 41.808 40.800 0.021 0.000 1.039 140 D HN 0.664 nan 8.370 nan 0.000 0.512 141 G N 0.412 109.212 108.800 -0.001 0.000 2.213 141 G HA2 -0.335 3.616 3.960 -0.015 0.000 0.226 141 G HA3 -0.335 3.616 3.960 -0.015 0.000 0.226 141 G C 1.216 176.113 174.900 -0.005 0.000 0.992 141 G CA 0.568 45.655 45.100 -0.022 0.000 0.632 141 G HN 0.747 nan 8.290 nan 0.000 0.511 142 S N 0.093 115.797 115.700 0.006 0.000 2.558 142 S HA 0.355 4.816 4.470 -0.015 0.000 0.217 142 S C 0.581 175.192 174.600 0.019 0.000 0.975 142 S CA 0.872 59.078 58.200 0.010 0.000 0.912 142 S CB 0.316 63.523 63.200 0.011 0.000 0.776 142 S HN 0.496 nan 8.310 nan 0.000 0.526 143 E N 2.287 122.503 120.200 0.027 0.000 2.384 143 E HA 0.254 4.595 4.350 -0.015 0.000 0.266 143 E C 1.201 177.821 176.600 0.033 0.000 1.012 143 E CA 0.543 56.964 56.400 0.036 0.000 0.901 143 E CB 0.913 30.641 29.700 0.048 0.000 0.967 143 E HN 0.476 nan 8.360 nan 0.000 0.435 144 T N -1.628 112.949 114.554 0.038 0.000 3.023 144 T HA 0.192 4.532 4.350 -0.015 0.000 0.249 144 T C 0.507 175.237 174.700 0.050 0.000 1.050 144 T CA -0.195 61.928 62.100 0.039 0.000 1.088 144 T CB 0.346 69.240 68.868 0.043 0.000 0.946 144 T HN 0.150 nan 8.240 nan 0.000 0.480 145 V N 1.755 121.704 119.914 0.059 0.000 2.638 145 V HA 0.712 4.823 4.120 -0.015 0.000 0.306 145 V C -0.884 175.252 176.094 0.071 0.000 1.052 145 V CA -0.897 61.445 62.300 0.071 0.000 0.885 145 V CB 2.072 33.948 31.823 0.087 0.000 0.999 145 V HN 0.220 nan 8.190 nan 0.000 0.424 146 V N 2.459 122.419 119.914 0.075 0.000 3.007 146 V HA 0.689 4.800 4.120 -0.015 0.000 0.311 146 V C -0.220 175.930 176.094 0.093 0.000 1.120 146 V CA -0.563 61.785 62.300 0.081 0.000 0.980 146 V CB 2.450 34.322 31.823 0.082 0.000 1.033 146 V HN 0.879 nan 8.190 nan 0.000 0.429 147 S N 1.407 117.166 115.700 0.098 0.000 2.472 147 S HA 0.588 5.048 4.470 -0.015 0.000 0.303 147 S C 0.872 175.548 174.600 0.126 0.000 1.099 147 S CA 0.172 58.442 58.200 0.116 0.000 1.077 147 S CB 1.516 64.781 63.200 0.108 0.000 1.031 147 S HN 1.162 nan 8.310 nan 0.000 0.487 148 G N 2.457 111.353 108.800 0.160 0.000 3.181 148 G HA2 0.505 4.456 3.960 -0.015 0.000 0.219 148 G HA3 0.505 4.456 3.960 -0.015 0.000 0.219 148 G C 0.795 175.851 174.900 0.261 0.000 1.182 148 G CA 0.366 45.557 45.100 0.152 0.000 0.791 148 G HN 1.664 nan 8.290 nan 0.000 0.537 149 A N -0.574 122.387 122.820 0.235 0.000 6.365 149 A HA 0.098 4.409 4.320 -0.015 0.000 0.240 149 A C 0.849 178.599 177.584 0.277 0.000 2.238 149 A CA 0.676 52.839 52.037 0.210 0.000 0.699 149 A CB -1.612 17.487 19.000 0.165 0.000 0.959 149 A HN 1.961 nan 8.150 nan 0.000 0.362 150 S N -1.532 114.264 115.700 0.160 0.000 2.747 150 S HA 0.545 5.005 4.470 -0.015 0.000 0.300 150 S C 1.549 176.196 174.600 0.079 0.000 1.121 150 S CA 0.315 58.512 58.200 -0.005 0.000 0.995 150 S CB 0.867 64.058 63.200 -0.016 0.000 1.113 150 S HN 2.430 nan 8.310 nan 0.000 0.547 151 C N -0.105 119.152 119.300 -0.071 0.000 2.436 151 C HA -0.018 4.433 4.460 -0.015 0.000 0.277 151 C C 2.580 177.576 174.990 0.010 0.000 1.241 151 C CA 1.386 60.516 59.018 0.187 0.000 1.721 151 C CB -2.314 25.605 27.740 0.298 0.000 2.043 151 C HN 0.895 nan 8.230 nan 0.000 0.472 152 T N 1.529 116.093 114.554 0.017 0.000 2.746 152 T HA -0.131 4.209 4.350 -0.015 0.000 0.267 152 T C 1.863 176.448 174.700 -0.193 0.000 1.039 152 T CA 2.475 64.457 62.100 -0.196 0.000 1.142 152 T CB -0.767 68.154 68.868 0.088 0.000 0.866 152 T HN 0.740 nan 8.240 nan 0.000 0.444 153 T N 2.566 117.089 114.554 -0.052 0.000 2.720 153 T HA -0.127 4.214 4.350 -0.015 0.000 0.268 153 T C 1.971 176.645 174.700 -0.042 0.000 1.037 153 T CA 0.990 63.073 62.100 -0.028 0.000 1.144 153 T CB -0.364 68.522 68.868 0.029 0.000 0.864 153 T HN 0.385 nan 8.240 nan 0.000 0.444 154 N N 1.211 119.911 118.700 0.002 0.000 2.166 154 N HA -0.093 4.638 4.740 -0.015 0.000 0.186 154 N C 2.272 177.729 175.510 -0.088 0.000 1.019 154 N CA 1.584 54.639 53.050 0.009 0.000 0.856 154 N CB -0.243 38.321 38.487 0.129 0.000 0.993 154 N HN 0.556 nan 8.380 nan 0.000 0.426 155 S N 0.651 116.180 115.700 -0.284 0.000 2.428 155 S HA -0.072 4.389 4.470 -0.015 0.000 0.230 155 S C 1.948 176.442 174.600 -0.177 0.000 1.014 155 S CA 0.462 58.472 58.200 -0.318 0.000 0.957 155 S CB -0.242 62.413 63.200 -0.908 0.000 0.784 155 S HN 0.235 nan 8.310 nan 0.000 0.499 156 L N 1.358 122.474 121.223 -0.177 0.000 2.202 156 L HA 0.485 4.815 4.340 -0.015 0.000 0.205 156 L C 2.536 179.335 176.870 -0.119 0.000 1.083 156 L CA 1.255 56.028 54.840 -0.112 0.000 0.790 156 L CB -0.982 41.024 42.059 -0.087 0.000 0.942 156 L HN 0.276 nan 8.230 nan 0.000 0.452 157 A N 0.761 123.502 122.820 -0.131 0.000 1.877 157 A HA -0.033 4.278 4.320 -0.015 0.000 0.216 157 A C -0.120 177.334 177.584 -0.216 0.000 1.186 157 A CA 1.784 53.742 52.037 -0.131 0.000 0.620 157 A CB -2.037 16.908 19.000 -0.092 0.000 0.822 157 A HN 0.482 nan 8.150 nan 0.000 0.443 158 P HA -0.037 nan 4.420 nan 0.000 0.221 158 P C 1.558 178.459 177.300 -0.664 0.000 1.150 158 P CA 0.952 63.666 63.100 -0.643 0.000 0.800 158 P CB -0.155 30.824 31.700 -1.202 0.000 0.787 159 V N 0.722 120.343 119.914 -0.488 0.000 2.270 159 V HA -0.208 3.902 4.120 -0.015 0.000 0.245 159 V C 2.641 178.711 176.094 -0.040 0.000 1.043 159 V CA 2.308 64.538 62.300 -0.116 0.000 1.014 159 V CB -1.767 30.114 31.823 0.097 0.000 0.645 159 V HN 0.093 nan 8.190 nan 0.000 0.447 160 A N -0.112 122.674 122.820 -0.058 0.000 1.902 160 A HA -0.276 4.034 4.320 -0.015 0.000 0.217 160 A C 2.327 179.896 177.584 -0.025 0.000 1.181 160 A CA 2.267 54.290 52.037 -0.023 0.000 0.623 160 A CB -0.526 18.455 19.000 -0.031 0.000 0.818 160 A HN 0.542 nan 8.150 nan 0.000 0.443 161 K N -0.322 120.036 120.400 -0.069 0.000 2.063 161 K HA -0.118 4.192 4.320 -0.015 0.000 0.208 161 K C 1.785 178.369 176.600 -0.027 0.000 1.048 161 K CA 1.747 57.998 56.287 -0.060 0.000 0.928 161 K CB -0.297 32.145 32.500 -0.097 0.000 0.713 161 K HN 0.215 nan 8.250 nan 0.000 0.442 162 V N 1.602 121.504 119.914 -0.019 0.000 2.343 162 V HA -0.249 3.862 4.120 -0.015 0.000 0.247 162 V C 2.314 178.484 176.094 0.126 0.000 1.051 162 V CA 1.633 63.959 62.300 0.043 0.000 1.036 162 V CB -0.355 31.517 31.823 0.081 0.000 0.654 162 V HN 0.325 nan 8.190 nan 0.000 0.451 163 L N 0.159 121.470 121.223 0.145 0.000 2.042 163 L HA -0.214 4.116 4.340 -0.015 0.000 0.210 163 L C 2.438 179.434 176.870 0.209 0.000 1.076 163 L CA 2.137 57.121 54.840 0.240 0.000 0.749 163 L CB -0.693 41.438 42.059 0.120 0.000 0.893 163 L HN 0.425 nan 8.230 nan 0.000 0.432 164 N N -0.060 118.696 118.700 0.093 0.000 2.080 164 N HA -0.200 4.531 4.740 -0.015 0.000 0.189 164 N C 1.526 177.052 175.510 0.026 0.000 1.036 164 N CA 1.591 54.675 53.050 0.056 0.000 0.846 164 N CB -0.062 38.436 38.487 0.019 0.000 1.015 164 N HN 0.148 nan 8.380 nan 0.000 0.423 165 D N -0.118 120.279 120.400 -0.005 0.000 2.123 165 D HA -0.129 4.502 4.640 -0.015 0.000 0.196 165 D C 0.936 177.172 176.300 -0.107 0.000 0.992 165 D CA 1.251 55.221 54.000 -0.049 0.000 0.833 165 D CB -0.323 40.443 40.800 -0.056 0.000 0.954 165 D HN 0.424 nan 8.370 nan 0.000 0.455 166 D N -1.842 118.463 120.400 -0.159 0.000 2.301 166 D HA 0.067 4.698 4.640 -0.015 0.000 0.206 166 D C 1.056 176.917 176.300 -0.731 0.000 0.979 166 D CA 0.347 54.063 54.000 -0.473 0.000 0.874 166 D CB 0.167 40.580 40.800 -0.644 0.000 0.968 166 D HN 0.205 nan 8.370 nan 0.000 0.510 167 F N -0.540 119.403 119.950 -0.013 0.000 2.831 167 F HA 0.361 4.878 4.527 -0.016 0.000 0.334 167 F C 0.925 176.721 175.800 -0.006 0.000 1.071 167 F CA 0.020 58.016 58.000 -0.007 0.000 1.172 167 F CB 0.793 39.792 39.000 -0.002 0.000 1.054 167 F HN -0.130 nan 8.300 nan 0.000 0.572 168 G N 2.515 111.392 108.800 0.128 0.000 3.450 168 G HA2 -0.169 3.781 3.960 -0.015 0.000 0.668 168 G HA3 -0.169 3.781 3.960 -0.015 0.000 0.668 168 G C -1.029 173.925 174.900 0.090 0.000 0.941 168 G CA -0.760 44.388 45.100 0.080 0.000 0.766 168 G HN 0.206 nan 8.290 nan 0.000 0.451 169 L N 4.357 125.618 121.223 0.062 0.000 2.278 169 L HA 0.586 4.917 4.340 -0.015 0.000 0.287 169 L C 1.244 178.132 176.870 0.030 0.000 1.072 169 L CA 0.028 54.896 54.840 0.047 0.000 0.819 169 L CB 1.434 43.514 42.059 0.035 0.000 1.176 169 L HN 0.432 nan 8.230 nan 0.000 0.435 170 V N 4.044 123.974 119.914 0.026 0.000 2.300 170 V HA 0.094 4.205 4.120 -0.015 0.000 0.241 170 V C 0.629 176.729 176.094 0.011 0.000 1.034 170 V CA 1.391 63.701 62.300 0.017 0.000 1.021 170 V CB -0.532 31.300 31.823 0.016 0.000 0.662 170 V HN 0.948 nan 8.190 nan 0.000 0.458 171 E N -1.379 118.826 120.200 0.009 0.000 2.409 171 E HA 0.567 4.908 4.350 -0.015 0.000 0.280 171 E C -0.737 175.865 176.600 0.003 0.000 1.079 171 E CA -0.376 56.027 56.400 0.005 0.000 0.840 171 E CB 1.694 31.396 29.700 0.003 0.000 1.309 171 E HN 0.252 nan 8.360 nan 0.000 0.447 172 G N 0.531 109.331 108.800 0.001 0.000 2.673 172 G HA2 0.541 4.492 3.960 -0.015 0.000 0.292 172 G HA3 0.541 4.492 3.960 -0.015 0.000 0.292 172 G C -1.693 173.205 174.900 -0.002 0.000 1.450 172 G CA -0.866 44.233 45.100 -0.001 0.000 0.837 172 G HN 0.369 nan 8.290 nan 0.000 0.505 173 L N 1.052 122.272 121.223 -0.004 0.000 2.370 173 L HA 0.760 5.090 4.340 -0.015 0.000 0.266 173 L C -0.160 176.706 176.870 -0.006 0.000 1.002 173 L CA -0.908 53.929 54.840 -0.005 0.000 0.818 173 L CB 2.477 44.532 42.059 -0.006 0.000 1.325 173 L HN 0.583 nan 8.230 nan 0.000 0.418 174 M N 1.674 121.272 119.600 -0.004 0.000 2.464 174 M HA 0.534 5.005 4.480 -0.015 0.000 0.308 174 M C -1.622 174.678 176.300 0.000 0.000 1.127 174 M CA -0.108 55.190 55.300 -0.003 0.000 0.913 174 M CB 2.367 34.967 32.600 -0.000 0.000 1.689 174 M HN 0.521 nan 8.290 nan 0.000 0.445 175 T N 2.357 116.911 114.554 -0.001 0.000 2.812 175 T HA 0.364 4.705 4.350 -0.015 0.000 0.282 175 T C -0.678 174.036 174.700 0.024 0.000 0.990 175 T CA -0.336 61.769 62.100 0.008 0.000 0.960 175 T CB 1.531 70.397 68.868 -0.003 0.000 0.948 175 T HN 0.703 nan 8.240 nan 0.000 0.438 176 T N 3.345 117.938 114.554 0.066 0.000 2.749 176 T HA 0.536 4.877 4.350 -0.015 0.000 0.287 176 T C -0.274 174.491 174.700 0.108 0.000 0.970 176 T CA -0.646 61.526 62.100 0.120 0.000 0.980 176 T CB -0.239 68.789 68.868 0.266 0.000 0.924 176 T HN 0.334 nan 8.240 nan 0.000 0.456 177 I N 6.898 127.499 120.570 0.051 0.000 2.281 177 I HA 0.309 4.470 4.170 -0.015 0.000 0.293 177 I C 0.448 176.597 176.117 0.053 0.000 1.085 177 I CA -0.328 60.996 61.300 0.041 0.000 1.257 177 I CB 0.229 38.219 38.000 -0.015 0.000 1.430 177 I HN 0.568 nan 8.210 nan 0.000 0.489 178 H N 5.664 124.728 119.070 -0.011 0.000 2.572 178 H HA 0.711 5.257 4.556 -0.016 0.000 0.359 178 H C -0.542 174.773 175.328 -0.022 0.000 1.134 178 H CA -0.912 55.113 56.048 -0.038 0.000 1.187 178 H CB 1.975 31.746 29.762 0.016 0.000 1.597 178 H HN 0.618 nan 8.280 nan 0.000 0.524 179 A N 3.963 126.806 122.820 0.037 0.000 2.448 179 A HA 0.194 4.505 4.320 -0.015 0.000 0.239 179 A C -0.512 177.214 177.584 0.237 0.000 1.080 179 A CA -0.173 51.892 52.037 0.047 0.000 0.779 179 A CB -0.426 18.473 19.000 -0.169 0.000 1.026 179 A HN 0.672 nan 8.150 nan 0.000 0.499 180 Y N 0.252 120.624 120.300 0.121 0.000 2.326 180 Y HA 0.568 5.108 4.550 -0.017 0.000 0.333 180 Y C 0.589 176.542 175.900 0.089 0.000 1.240 180 Y CA -0.268 57.885 58.100 0.088 0.000 1.365 180 Y CB 0.241 38.730 38.460 0.049 0.000 1.289 180 Y HN 0.763 nan 8.280 nan 0.000 0.548 181 T N -1.611 113.092 114.554 0.247 0.000 2.864 181 T HA 0.504 4.845 4.350 -0.015 0.000 0.289 181 T C 1.048 175.859 174.700 0.184 0.000 1.082 181 T CA -0.573 61.616 62.100 0.149 0.000 1.009 181 T CB 1.177 70.099 68.868 0.090 0.000 1.234 181 T HN 0.900 nan 8.240 nan 0.000 0.526 182 G N 0.601 109.479 108.800 0.130 0.000 2.479 182 G HA2 -0.155 3.796 3.960 -0.015 0.000 0.220 182 G HA3 -0.155 3.796 3.960 -0.015 0.000 0.220 182 G C 0.993 175.965 174.900 0.119 0.000 1.115 182 G CA 0.987 46.162 45.100 0.126 0.000 0.757 182 G HN 0.954 nan 8.290 nan 0.000 0.560 183 D N -0.102 120.365 120.400 0.111 0.000 2.352 183 D HA -0.001 4.630 4.640 -0.015 0.000 0.232 183 D C 0.749 177.187 176.300 0.230 0.000 1.055 183 D CA 0.101 54.190 54.000 0.148 0.000 0.891 183 D CB -0.144 40.734 40.800 0.130 0.000 0.897 183 D HN 0.306 nan 8.370 nan 0.000 0.529 184 Q N 0.178 120.077 119.800 0.165 0.000 2.245 184 Q HA 0.290 4.620 4.340 -0.015 0.000 0.256 184 Q C -0.451 175.619 176.000 0.116 0.000 0.942 184 Q CA -0.892 54.994 55.803 0.140 0.000 0.896 184 Q CB 1.293 30.092 28.738 0.102 0.000 1.272 184 Q HN 0.000 nan 8.270 nan 0.000 0.442 185 N N 0.561 119.325 118.700 0.108 0.000 2.508 185 N HA 0.049 4.780 4.740 -0.015 0.000 0.264 185 N C 0.548 176.058 175.510 0.000 0.000 1.216 185 N CA 0.227 53.315 53.050 0.064 0.000 0.943 185 N CB 1.094 39.625 38.487 0.073 0.000 1.113 185 N HN 0.538 nan 8.380 nan 0.000 0.447 186 T N 0.759 115.310 114.554 -0.005 0.000 2.701 186 T HA -0.062 4.278 4.350 -0.015 0.000 0.263 186 T C 0.682 175.354 174.700 -0.046 0.000 1.040 186 T CA 1.161 63.238 62.100 -0.038 0.000 1.147 186 T CB 0.056 68.918 68.868 -0.010 0.000 0.865 186 T HN 0.402 nan 8.240 nan 0.000 0.426 187 Q N 1.404 121.190 119.800 -0.022 0.000 2.248 187 Q HA 0.290 4.621 4.340 -0.015 0.000 0.263 187 Q C -0.955 175.040 176.000 -0.009 0.000 1.007 187 Q CA -0.643 55.148 55.803 -0.021 0.000 0.877 187 Q CB 0.835 29.566 28.738 -0.012 0.000 1.315 187 Q HN 0.275 nan 8.270 nan 0.000 0.454 188 D N 1.199 121.593 120.400 -0.010 0.000 2.581 188 D HA 0.259 4.890 4.640 -0.015 0.000 0.238 188 D C -0.553 175.753 176.300 0.010 0.000 1.145 188 D CA 0.739 54.739 54.000 0.000 0.000 0.866 188 D CB 0.296 41.094 40.800 -0.004 0.000 1.151 188 D HN 0.552 nan 8.370 nan 0.000 0.500 189 A N 3.504 126.339 122.820 0.025 0.000 2.601 189 A HA 0.595 4.906 4.320 -0.015 0.000 0.291 189 A C -2.823 174.788 177.584 0.046 0.000 1.075 189 A CA -1.375 50.679 52.037 0.027 0.000 0.671 189 A CB 0.978 19.991 19.000 0.022 0.000 1.277 189 A HN 0.246 nan 8.150 nan 0.000 0.417 190 P HA 0.066 nan 4.420 nan 0.000 0.264 190 P C -0.839 176.503 177.300 0.071 0.000 1.179 190 P CA 0.573 63.703 63.100 0.050 0.000 0.763 190 P CB 0.124 31.840 31.700 0.025 0.000 0.806 191 H N 3.478 122.552 119.070 0.007 0.000 2.488 191 H HA 0.170 4.718 4.556 -0.015 0.000 0.322 191 H C 1.359 176.696 175.328 0.015 0.000 1.078 191 H CA -0.487 55.567 56.048 0.010 0.000 1.260 191 H CB 0.890 30.654 29.762 0.003 0.000 1.425 191 H HN 0.405 nan 8.280 nan 0.000 0.471 192 R N 3.485 123.758 120.500 -0.379 0.000 2.133 192 R HA -0.172 4.159 4.340 -0.015 0.000 0.247 192 R C 0.744 177.026 176.300 -0.030 0.000 1.151 192 R CA 1.811 57.806 56.100 -0.175 0.000 0.971 192 R CB 0.217 30.402 30.300 -0.190 0.000 0.866 192 R HN 0.502 nan 8.270 nan 0.000 0.447 193 K N -1.491 118.967 120.400 0.097 0.000 2.387 193 K HA 0.129 4.440 4.320 -0.015 0.000 0.198 193 K C 0.548 177.262 176.600 0.189 0.000 1.022 193 K CA 0.494 56.894 56.287 0.188 0.000 1.128 193 K CB 0.925 33.565 32.500 0.233 0.000 0.853 193 K HN 0.475 nan 8.250 nan 0.000 0.523 194 G N 1.994 110.917 108.800 0.206 0.000 2.148 194 G HA2 -0.263 3.687 3.960 -0.015 0.000 0.254 194 G HA3 -0.263 3.687 3.960 -0.015 0.000 0.254 194 G C -0.360 174.577 174.900 0.062 0.000 0.981 194 G CA 0.304 45.470 45.100 0.110 0.000 0.670 194 G HN 0.414 nan 8.290 nan 0.000 0.528 195 D N 0.589 121.007 120.400 0.030 0.000 2.336 195 D HA 0.287 4.918 4.640 -0.015 0.000 0.249 195 D C 1.539 177.765 176.300 -0.124 0.000 1.213 195 D CA -0.294 53.632 54.000 -0.123 0.000 0.870 195 D CB 0.405 41.019 40.800 -0.311 0.000 1.076 195 D HN 0.379 nan 8.370 nan 0.000 0.483 196 K N 2.703 123.066 120.400 -0.062 0.000 2.442 196 K HA -0.041 4.270 4.320 -0.015 0.000 0.198 196 K C 1.557 178.123 176.600 -0.058 0.000 1.042 196 K CA 0.572 56.837 56.287 -0.038 0.000 0.958 196 K CB 0.647 33.135 32.500 -0.020 0.000 0.766 196 K HN 0.320 nan 8.250 nan 0.000 0.474 197 R N 0.204 120.647 120.500 -0.094 0.000 2.123 197 R HA 0.131 4.462 4.340 -0.015 0.000 0.209 197 R C 1.978 178.205 176.300 -0.121 0.000 1.078 197 R CA 0.232 56.278 56.100 -0.089 0.000 1.028 197 R CB 0.106 30.360 30.300 -0.076 0.000 0.939 197 R HN 0.002 nan 8.270 nan 0.000 0.463 198 R N 0.663 121.025 120.500 -0.230 0.000 2.293 198 R HA -0.016 4.315 4.340 -0.015 0.000 0.219 198 R C 1.796 178.010 176.300 -0.145 0.000 1.091 198 R CA 0.901 56.832 56.100 -0.282 0.000 1.004 198 R CB -0.096 29.853 30.300 -0.586 0.000 0.865 198 R HN 0.176 nan 8.270 nan 0.000 0.469 199 A N 1.015 123.778 122.820 -0.094 0.000 2.119 199 A HA -0.027 4.284 4.320 -0.015 0.000 0.217 199 A C 0.644 178.246 177.584 0.030 0.000 1.153 199 A CA 0.596 52.665 52.037 0.054 0.000 0.692 199 A CB 0.076 19.108 19.000 0.054 0.000 0.799 199 A HN 0.017 nan 8.150 nan 0.000 0.458 200 R N -0.497 119.997 120.500 -0.009 0.000 2.536 200 R HA 0.547 4.877 4.340 -0.015 0.000 0.279 200 R C 0.169 176.449 176.300 -0.035 0.000 1.001 200 R CA -0.015 56.073 56.100 -0.019 0.000 1.027 200 R CB 0.186 30.468 30.300 -0.029 0.000 1.096 200 R HN 0.179 nan 8.270 nan 0.000 0.502 201 A N 1.514 124.307 122.820 -0.045 0.000 2.572 201 A HA 0.126 4.436 4.320 -0.015 0.000 0.256 201 A C 1.426 178.933 177.584 -0.129 0.000 1.041 201 A CA 0.817 52.807 52.037 -0.078 0.000 0.790 201 A CB -0.209 18.749 19.000 -0.070 0.000 0.947 201 A HN 0.860 nan 8.150 nan 0.000 0.518 202 A N 3.171 125.870 122.820 -0.202 0.000 1.933 202 A HA 0.162 4.473 4.320 -0.015 0.000 0.218 202 A C 2.005 179.302 177.584 -0.477 0.000 1.175 202 A CA 1.947 53.790 52.037 -0.324 0.000 0.628 202 A CB -0.351 18.386 19.000 -0.438 0.000 0.814 202 A HN 1.843 nan 8.150 nan 0.000 0.444 203 A N -1.239 121.271 122.820 -0.517 0.000 2.423 203 A HA 0.353 4.664 4.320 -0.015 0.000 0.246 203 A C 0.930 178.422 177.584 -0.153 0.000 1.278 203 A CA 0.165 51.948 52.037 -0.424 0.000 0.903 203 A CB 0.100 18.851 19.000 -0.415 0.000 0.997 203 A HN 0.301 nan 8.150 nan 0.000 0.510 204 E N -0.272 119.854 120.200 -0.122 0.000 2.676 204 E HA 0.161 4.502 4.350 -0.015 0.000 0.222 204 E C -0.944 175.633 176.600 -0.039 0.000 0.968 204 E CA 0.048 56.412 56.400 -0.061 0.000 1.090 204 E CB 0.212 29.878 29.700 -0.056 0.000 1.066 204 E HN 0.679 nan 8.360 nan 0.000 0.496 205 N N -0.014 118.663 118.700 -0.038 0.000 2.329 205 N HA 0.419 5.149 4.740 -0.015 0.000 0.282 205 N C -0.941 174.569 175.510 0.000 0.000 1.198 205 N CA -0.583 52.455 53.050 -0.019 0.000 0.790 205 N CB 2.252 40.723 38.487 -0.027 0.000 1.579 205 N HN -0.153 nan 8.380 nan 0.000 0.475 206 I N 1.882 122.456 120.570 0.006 0.000 2.352 206 I HA 0.327 4.487 4.170 -0.015 0.000 0.290 206 I C -0.515 175.605 176.117 0.004 0.000 1.036 206 I CA -0.100 61.209 61.300 0.014 0.000 1.336 206 I CB 0.372 38.380 38.000 0.013 0.000 1.407 206 I HN 0.313 nan 8.210 nan 0.000 0.497 207 I N 8.717 129.291 120.570 0.007 0.000 2.448 207 I HA 0.310 4.471 4.170 -0.015 0.000 0.281 207 I C -2.428 173.683 176.117 -0.011 0.000 1.027 207 I CA -2.066 59.229 61.300 -0.008 0.000 1.111 207 I CB 1.662 39.653 38.000 -0.016 0.000 1.236 207 I HN 0.226 nan 8.210 nan 0.000 0.452 208 P HA 0.141 nan 4.420 nan 0.000 0.268 208 P C -0.842 176.438 177.300 -0.033 0.000 1.204 208 P CA 0.013 63.102 63.100 -0.018 0.000 0.768 208 P CB 0.601 32.291 31.700 -0.017 0.000 0.842 209 N N 0.021 118.700 118.700 -0.035 0.000 2.708 209 N HA 0.257 4.987 4.740 -0.015 0.000 0.257 209 N C -0.790 174.693 175.510 -0.044 0.000 1.373 209 N CA -0.440 52.578 53.050 -0.052 0.000 0.843 209 N CB 1.830 40.272 38.487 -0.075 0.000 1.503 209 N HN 0.376 nan 8.380 nan 0.000 0.504 210 S N -0.285 115.386 115.700 -0.049 0.000 2.624 210 S HA 0.537 4.998 4.470 -0.015 0.000 0.263 210 S C 0.082 174.658 174.600 -0.040 0.000 1.287 210 S CA -0.091 58.087 58.200 -0.037 0.000 0.990 210 S CB 1.694 64.872 63.200 -0.037 0.000 0.950 210 S HN 0.586 nan 8.310 nan 0.000 0.561 211 T N -1.225 113.314 114.554 -0.025 0.000 2.830 211 T HA 0.557 4.898 4.350 -0.015 0.000 0.322 211 T C 0.767 175.461 174.700 -0.010 0.000 1.501 211 T CA -0.090 61.997 62.100 -0.021 0.000 1.036 211 T CB 0.869 69.730 68.868 -0.011 0.000 1.379 211 T HN 0.870 nan 8.240 nan 0.000 0.493 212 G N 0.901 109.697 108.800 -0.008 0.000 2.603 212 G HA2 0.329 4.280 3.960 -0.015 0.000 0.214 212 G HA3 0.329 4.280 3.960 -0.015 0.000 0.214 212 G C 1.774 176.675 174.900 0.002 0.000 1.140 212 G CA 1.002 46.101 45.100 -0.002 0.000 0.800 212 G HN 1.140 nan 8.290 nan 0.000 0.533 213 A N 1.492 124.314 122.820 0.004 0.000 1.935 213 A HA -0.125 4.186 4.320 -0.015 0.000 0.224 213 A C 2.735 180.318 177.584 -0.002 0.000 1.324 213 A CA 3.148 55.187 52.037 0.004 0.000 0.686 213 A CB -0.987 18.016 19.000 0.005 0.000 0.837 213 A HN 0.958 nan 8.150 nan 0.000 0.481 214 A N -2.000 120.819 122.820 -0.002 0.000 1.903 214 A HA 0.071 4.382 4.320 -0.015 0.000 0.213 214 A C 2.036 179.618 177.584 -0.003 0.000 1.185 214 A CA 1.986 54.020 52.037 -0.004 0.000 0.628 214 A CB -0.326 18.672 19.000 -0.003 0.000 0.830 214 A HN 0.388 nan 8.150 nan 0.000 0.446 215 K N 0.544 120.943 120.400 -0.001 0.000 2.063 215 K HA 0.016 4.327 4.320 -0.015 0.000 0.208 215 K C 1.289 177.890 176.600 0.001 0.000 1.048 215 K CA 1.489 57.776 56.287 -0.000 0.000 0.928 215 K CB -0.451 32.048 32.500 -0.001 0.000 0.713 215 K HN 0.358 nan 8.250 nan 0.000 0.442 216 A N -0.106 122.716 122.820 0.003 0.000 2.684 216 A HA 0.218 4.528 4.320 -0.015 0.000 0.288 216 A C 1.195 178.783 177.584 0.005 0.000 1.337 216 A CA -0.251 51.790 52.037 0.007 0.000 0.946 216 A CB -0.484 18.523 19.000 0.011 0.000 1.093 216 A HN 0.281 nan 8.150 nan 0.000 0.543 217 I N -0.614 119.956 120.570 -0.001 0.000 3.059 217 I HA 0.067 4.227 4.170 -0.015 0.000 0.270 217 I C 2.052 178.165 176.117 -0.006 0.000 1.238 217 I CA 1.280 62.576 61.300 -0.006 0.000 1.478 217 I CB -0.101 37.891 38.000 -0.013 0.000 1.097 217 I HN 0.283 nan 8.210 nan 0.000 0.455 218 G N 0.234 109.032 108.800 -0.003 0.000 2.470 218 G HA2 -0.228 3.723 3.960 -0.015 0.000 0.220 218 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.220 218 G C 1.709 176.608 174.900 -0.001 0.000 1.121 218 G CA 0.488 45.586 45.100 -0.003 0.000 0.766 218 G HN 0.374 nan 8.290 nan 0.000 0.553 219 K N -0.302 120.100 120.400 0.005 0.000 2.217 219 K HA 0.081 4.392 4.320 -0.015 0.000 0.202 219 K C 2.212 178.816 176.600 0.007 0.000 1.051 219 K CA 0.604 56.898 56.287 0.010 0.000 0.952 219 K CB 0.148 32.659 32.500 0.020 0.000 0.736 219 K HN 0.267 nan 8.250 nan 0.000 0.453 220 V N 0.736 120.651 119.914 0.000 0.000 2.672 220 V HA 0.077 4.188 4.120 -0.015 0.000 0.242 220 V C 0.844 176.923 176.094 -0.024 0.000 1.059 220 V CA 0.661 62.956 62.300 -0.008 0.000 1.081 220 V CB 0.248 32.067 31.823 -0.006 0.000 0.752 220 V HN 0.140 nan 8.190 nan 0.000 0.472 221 I N 1.121 121.676 120.570 -0.024 0.000 2.555 221 I HA 0.257 4.418 4.170 -0.015 0.000 0.275 221 I C -2.083 174.022 176.117 -0.020 0.000 1.082 221 I CA -1.510 59.772 61.300 -0.030 0.000 1.167 221 I CB 1.786 39.765 38.000 -0.035 0.000 1.312 221 I HN 0.101 nan 8.210 nan 0.000 0.493 222 P HA -0.185 nan 4.420 nan 0.000 0.218 222 P C 1.351 178.644 177.300 -0.012 0.000 1.149 222 P CA 1.067 64.159 63.100 -0.013 0.000 0.817 222 P CB 0.117 31.810 31.700 -0.012 0.000 0.785 223 E N 0.949 121.140 120.200 -0.016 0.000 2.472 223 E HA -0.133 4.207 4.350 -0.015 0.000 0.200 223 E C 1.273 177.868 176.600 -0.009 0.000 1.046 223 E CA 0.899 57.291 56.400 -0.013 0.000 0.871 223 E CB -0.836 28.854 29.700 -0.017 0.000 0.806 223 E HN 0.430 nan 8.360 nan 0.000 0.533 224 I N -1.817 118.747 120.570 -0.009 0.000 3.947 224 I HA 0.332 4.493 4.170 -0.015 0.000 0.327 224 I C -0.177 175.937 176.117 -0.004 0.000 1.519 224 I CA -0.869 60.428 61.300 -0.005 0.000 1.122 224 I CB 0.223 38.220 38.000 -0.005 0.000 1.146 224 I HN -0.325 nan 8.210 nan 0.000 0.442 225 D N 2.547 122.944 120.400 -0.005 0.000 2.531 225 D HA 0.268 4.899 4.640 -0.015 0.000 0.239 225 D C 1.532 177.832 176.300 -0.001 0.000 1.144 225 D CA 2.212 56.210 54.000 -0.003 0.000 0.869 225 D CB 0.767 41.566 40.800 -0.002 0.000 1.160 225 D HN 0.611 nan 8.370 nan 0.000 0.484 226 G N 3.635 112.435 108.800 -0.001 0.000 2.176 226 G HA2 -0.338 3.613 3.960 -0.015 0.000 0.253 226 G HA3 -0.338 3.613 3.960 -0.015 0.000 0.253 226 G C 1.074 175.974 174.900 0.000 0.000 0.979 226 G CA 0.588 45.688 45.100 0.000 0.000 0.641 226 G HN 0.582 nan 8.290 nan 0.000 0.530 227 K N -0.601 119.799 120.400 -0.000 0.000 2.361 227 K HA 0.448 4.759 4.320 -0.015 0.000 0.194 227 K C 0.775 177.376 176.600 0.000 0.000 1.032 227 K CA 0.235 56.523 56.287 0.001 0.000 1.048 227 K CB 0.434 32.935 32.500 0.002 0.000 0.842 227 K HN 0.386 nan 8.250 nan 0.000 0.526 228 L N 0.434 121.657 121.223 -0.001 0.000 2.341 228 L HA 0.451 4.782 4.340 -0.015 0.000 0.267 228 L C -0.939 175.930 176.870 -0.002 0.000 1.009 228 L CA -0.954 53.885 54.840 -0.002 0.000 0.819 228 L CB 1.851 43.907 42.059 -0.004 0.000 1.323 228 L HN -0.102 nan 8.230 nan 0.000 0.425 229 D N -0.225 120.173 120.400 -0.002 0.000 2.665 229 D HA 0.808 5.439 4.640 -0.015 0.000 0.287 229 D C -0.710 175.589 176.300 -0.002 0.000 1.266 229 D CA 0.456 54.455 54.000 -0.002 0.000 0.830 229 D CB 2.493 43.292 40.800 -0.002 0.000 1.356 229 D HN 0.792 nan 8.370 nan 0.000 0.437 230 G N -1.443 107.356 108.800 -0.002 0.000 2.352 230 G HA2 0.564 4.515 3.960 -0.015 0.000 0.283 230 G HA3 0.564 4.515 3.960 -0.015 0.000 0.283 230 G C -0.689 174.211 174.900 0.000 0.000 1.308 230 G CA 0.067 45.167 45.100 -0.001 0.000 0.892 230 G HN 0.895 nan 8.290 nan 0.000 0.504 231 G N -1.579 107.223 108.800 0.004 0.000 2.911 231 G HA2 1.023 4.973 3.960 -0.015 0.000 0.299 231 G HA3 1.023 4.973 3.960 -0.015 0.000 0.299 231 G C -0.798 174.110 174.900 0.014 0.000 1.283 231 G CA 0.482 45.583 45.100 0.001 0.000 0.805 231 G HN 2.091 nan 8.290 nan 0.000 0.548 232 A N -0.779 122.045 122.820 0.007 0.000 2.454 232 A HA 0.789 5.100 4.320 -0.015 0.000 0.302 232 A C -1.166 176.428 177.584 0.017 0.000 1.079 232 A CA -0.574 51.477 52.037 0.024 0.000 0.731 232 A CB 1.971 20.971 19.000 0.000 0.000 1.299 232 A HN 0.375 nan 8.150 nan 0.000 0.413 233 Q N 1.894 121.718 119.800 0.039 0.000 2.357 233 Q HA 0.331 4.662 4.340 -0.015 0.000 0.266 233 Q C -0.886 175.153 176.000 0.064 0.000 1.021 233 Q CA -0.702 55.121 55.803 0.033 0.000 0.784 233 Q CB 1.767 30.521 28.738 0.027 0.000 1.243 233 Q HN 0.602 nan 8.270 nan 0.000 0.465 234 R N 1.390 121.921 120.500 0.051 0.000 2.389 234 R HA 0.371 4.702 4.340 -0.015 0.000 0.295 234 R C 0.352 176.715 176.300 0.106 0.000 1.075 234 R CA -0.154 56.002 56.100 0.095 0.000 1.005 234 R CB 0.339 30.677 30.300 0.063 0.000 0.987 234 R HN 0.495 nan 8.270 nan 0.000 0.452 235 V N 0.361 120.364 119.914 0.149 0.000 3.102 235 V HA 0.593 4.704 4.120 -0.015 0.000 0.312 235 V C -2.499 173.729 176.094 0.222 0.000 1.135 235 V CA -2.698 59.681 62.300 0.132 0.000 1.022 235 V CB 2.572 34.450 31.823 0.092 0.000 1.056 235 V HN 0.433 nan 8.190 nan 0.000 0.436 236 P HA 0.279 nan 4.420 nan 0.000 0.226 236 P C -0.421 177.047 177.300 0.280 0.000 1.783 236 P CA 0.190 63.459 63.100 0.282 0.000 0.980 236 P CB -0.191 31.579 31.700 0.118 0.000 1.967 237 V N -2.238 117.808 119.914 0.219 0.000 2.680 237 V HA 0.778 4.888 4.120 -0.015 0.000 0.309 237 V C 1.054 177.006 176.094 -0.237 0.000 1.052 237 V CA -0.829 61.500 62.300 0.047 0.000 0.908 237 V CB 1.724 33.549 31.823 0.003 0.000 1.001 237 V HN 0.061 nan 8.190 nan 0.000 0.431 238 A N 2.660 125.285 122.820 -0.325 0.000 2.119 238 A HA 0.406 4.717 4.320 -0.015 0.000 0.216 238 A C 1.121 178.448 177.584 -0.429 0.000 1.152 238 A CA 1.484 53.126 52.037 -0.659 0.000 0.708 238 A CB -0.191 18.631 19.000 -0.296 0.000 0.805 238 A HN 1.245 nan 8.150 nan 0.000 0.460 239 T N -2.724 111.678 114.554 -0.253 0.000 2.827 239 T HA 0.525 4.865 4.350 -0.015 0.000 0.328 239 T C -0.805 173.800 174.700 -0.159 0.000 1.598 239 T CA 0.679 62.662 62.100 -0.195 0.000 1.043 239 T CB 1.104 69.889 68.868 -0.137 0.000 1.447 239 T HN 1.921 nan 8.240 nan 0.000 0.491 240 G N 1.799 110.485 108.800 -0.190 0.000 3.225 240 G HA2 0.307 4.258 3.960 -0.015 0.000 0.686 240 G HA3 0.307 4.258 3.960 -0.015 0.000 0.686 240 G C -0.685 174.080 174.900 -0.225 0.000 1.105 240 G CA -0.105 44.902 45.100 -0.156 0.000 0.831 240 G HN 0.944 nan 8.290 nan 0.000 0.578 241 S N 0.014 115.503 115.700 -0.351 0.000 2.651 241 S HA 0.862 5.323 4.470 -0.015 0.000 0.279 241 S C -1.146 173.253 174.600 -0.335 0.000 1.148 241 S CA -0.792 57.077 58.200 -0.552 0.000 0.837 241 S CB 2.105 64.507 63.200 -1.329 0.000 1.138 241 S HN 1.665 nan 8.310 nan 0.000 0.478 242 L N 1.506 122.573 121.223 -0.261 0.000 2.438 242 L HA 0.627 4.958 4.340 -0.015 0.000 0.270 242 L C -0.991 175.863 176.870 -0.026 0.000 0.972 242 L CA 0.170 54.829 54.840 -0.302 0.000 0.831 242 L CB 1.948 43.602 42.059 -0.676 0.000 1.273 242 L HN 0.673 nan 8.230 nan 0.000 0.405 243 T N 4.039 118.629 114.554 0.059 0.000 2.743 243 T HA 0.404 4.745 4.350 -0.015 0.000 0.292 243 T C -0.512 174.138 174.700 -0.083 0.000 0.972 243 T CA -0.353 61.773 62.100 0.042 0.000 0.967 243 T CB 0.527 69.423 68.868 0.046 0.000 0.926 243 T HN 0.520 nan 8.240 nan 0.000 0.459 244 E N 2.412 122.566 120.200 -0.077 0.000 2.174 244 E HA 0.418 4.759 4.350 -0.015 0.000 0.282 244 E C -0.972 175.603 176.600 -0.041 0.000 0.992 244 E CA -0.801 55.547 56.400 -0.086 0.000 0.803 244 E CB 1.515 31.162 29.700 -0.089 0.000 1.090 244 E HN 0.228 nan 8.360 nan 0.000 0.396 245 L N 2.863 124.068 121.223 -0.030 0.000 2.349 245 L HA 0.358 4.688 4.340 -0.015 0.000 0.278 245 L C -0.935 175.930 176.870 -0.009 0.000 0.996 245 L CA -0.162 54.673 54.840 -0.009 0.000 0.825 245 L CB 2.006 44.073 42.059 0.013 0.000 1.243 245 L HN 0.324 nan 8.230 nan 0.000 0.412 246 T N 5.150 119.698 114.554 -0.011 0.000 2.770 246 T HA 0.688 5.029 4.350 -0.015 0.000 0.283 246 T C -0.563 174.130 174.700 -0.011 0.000 0.988 246 T CA -0.391 61.701 62.100 -0.014 0.000 0.957 246 T CB 1.143 70.001 68.868 -0.017 0.000 0.930 246 T HN 0.555 nan 8.240 nan 0.000 0.443 247 V N 1.010 120.915 119.914 -0.014 0.000 2.962 247 V HA 0.868 4.979 4.120 -0.015 0.000 0.313 247 V C -0.613 175.470 176.094 -0.017 0.000 1.099 247 V CA -1.018 61.275 62.300 -0.012 0.000 0.971 247 V CB 1.915 33.733 31.823 -0.008 0.000 1.028 247 V HN 0.538 nan 8.190 nan 0.000 0.430 248 V N 4.364 124.273 119.914 -0.008 0.000 2.394 248 V HA 0.549 4.660 4.120 -0.015 0.000 0.282 248 V C 0.011 176.108 176.094 0.004 0.000 1.031 248 V CA -0.317 61.980 62.300 -0.005 0.000 0.881 248 V CB 1.109 32.932 31.823 -0.000 0.000 0.982 248 V HN 0.798 nan 8.190 nan 0.000 0.451 249 L N 2.953 124.179 121.223 0.005 0.000 2.313 249 L HA 0.534 4.865 4.340 -0.015 0.000 0.268 249 L C 1.160 178.059 176.870 0.049 0.000 1.010 249 L CA -0.512 54.350 54.840 0.036 0.000 0.814 249 L CB 2.014 44.091 42.059 0.031 0.000 1.304 249 L HN 0.555 nan 8.230 nan 0.000 0.441 250 E N 0.358 120.602 120.200 0.073 0.000 2.033 250 E HA -0.027 4.314 4.350 -0.015 0.000 0.189 250 E C 0.098 176.742 176.600 0.073 0.000 0.979 250 E CA 0.709 57.145 56.400 0.060 0.000 0.802 250 E CB 0.274 30.005 29.700 0.051 0.000 0.763 250 E HN 0.347 nan 8.360 nan 0.000 0.449 251 K N 1.736 122.209 120.400 0.121 0.000 2.527 251 K HA -0.054 4.257 4.320 -0.015 0.000 0.278 251 K C 0.005 176.665 176.600 0.100 0.000 0.981 251 K CA 0.301 56.670 56.287 0.136 0.000 1.009 251 K CB 0.456 33.111 32.500 0.259 0.000 0.895 251 K HN 0.047 nan 8.250 nan 0.000 0.493 252 Q N 1.580 121.425 119.800 0.075 0.000 2.180 252 Q HA 0.078 4.409 4.340 -0.015 0.000 0.241 252 Q C -0.417 175.616 176.000 0.055 0.000 0.970 252 Q CA -0.374 55.459 55.803 0.050 0.000 0.919 252 Q CB 0.973 29.732 28.738 0.036 0.000 1.222 252 Q HN 0.675 nan 8.270 nan 0.000 0.482 253 D N -0.238 120.183 120.400 0.035 0.000 2.708 253 D HA -0.143 4.488 4.640 -0.015 0.000 0.236 253 D C -0.534 175.792 176.300 0.045 0.000 1.146 253 D CA 0.446 54.466 54.000 0.033 0.000 0.662 253 D CB -1.512 39.307 40.800 0.033 0.000 1.059 253 D HN 0.146 nan 8.370 nan 0.000 0.428 254 V N 0.722 120.655 119.914 0.031 0.000 2.614 254 V HA 0.322 4.432 4.120 -0.015 0.000 0.291 254 V C 1.310 177.398 176.094 -0.011 0.000 1.049 254 V CA 0.351 62.659 62.300 0.014 0.000 1.038 254 V CB 1.661 33.416 31.823 -0.113 0.000 0.980 254 V HN 0.386 nan 8.190 nan 0.000 0.481 255 T N 1.179 115.740 114.554 0.011 0.000 2.950 255 T HA 0.489 4.829 4.350 -0.015 0.000 0.288 255 T C 0.991 175.693 174.700 0.004 0.000 1.035 255 T CA -0.613 61.494 62.100 0.011 0.000 1.028 255 T CB 1.658 70.546 68.868 0.035 0.000 1.109 255 T HN 0.107 nan 8.240 nan 0.000 0.514 256 V N 1.425 121.348 119.914 0.016 0.000 2.252 256 V HA -0.193 3.918 4.120 -0.015 0.000 0.249 256 V C 2.702 178.838 176.094 0.071 0.000 1.056 256 V CA 2.335 64.658 62.300 0.038 0.000 1.022 256 V CB -1.064 30.785 31.823 0.042 0.000 0.641 256 V HN 0.936 nan 8.190 nan 0.000 0.445 257 E N -0.217 120.025 120.200 0.069 0.000 2.118 257 E HA -0.251 4.090 4.350 -0.015 0.000 0.195 257 E C 2.244 178.900 176.600 0.093 0.000 0.992 257 E CA 1.403 57.852 56.400 0.082 0.000 0.804 257 E CB -0.317 29.421 29.700 0.063 0.000 0.741 257 E HN 0.680 nan 8.360 nan 0.000 0.458 258 Q N -0.159 119.704 119.800 0.105 0.000 2.046 258 Q HA -0.093 4.238 4.340 -0.015 0.000 0.200 258 Q C 2.282 178.429 176.000 0.246 0.000 0.975 258 Q CA 1.315 57.227 55.803 0.181 0.000 0.836 258 Q CB -0.066 28.825 28.738 0.255 0.000 0.896 258 Q HN 0.156 nan 8.270 nan 0.000 0.428 259 V N 1.877 121.861 119.914 0.117 0.000 2.287 259 V HA -0.291 3.820 4.120 -0.015 0.000 0.248 259 V C 1.793 177.933 176.094 0.077 0.000 1.053 259 V CA 1.872 64.203 62.300 0.052 0.000 1.027 259 V CB -0.587 31.192 31.823 -0.075 0.000 0.646 259 V HN 0.407 nan 8.190 nan 0.000 0.447 260 N N -0.223 118.554 118.700 0.130 0.000 2.084 260 N HA -0.150 4.581 4.740 -0.015 0.000 0.190 260 N C 1.877 177.414 175.510 0.045 0.000 1.030 260 N CA 1.230 54.399 53.050 0.200 0.000 0.849 260 N CB -0.357 38.329 38.487 0.332 0.000 1.012 260 N HN 0.483 nan 8.380 nan 0.000 0.423 261 E N 0.990 121.202 120.200 0.020 0.000 2.085 261 E HA -0.099 4.241 4.350 -0.015 0.000 0.194 261 E C 1.869 178.406 176.600 -0.104 0.000 0.994 261 E CA 0.933 57.290 56.400 -0.072 0.000 0.801 261 E CB -0.176 29.512 29.700 -0.022 0.000 0.743 261 E HN 0.321 nan 8.360 nan 0.000 0.453 262 A N 1.222 124.034 122.820 -0.014 0.000 1.902 262 A HA -0.194 4.117 4.320 -0.015 0.000 0.217 262 A C 2.192 179.732 177.584 -0.073 0.000 1.181 262 A CA 1.571 53.601 52.037 -0.011 0.000 0.623 262 A CB -0.368 18.711 19.000 0.130 0.000 0.818 262 A HN 0.141 nan 8.150 nan 0.000 0.443 263 M N -0.385 119.115 119.600 -0.168 0.000 2.086 263 M HA -0.134 4.337 4.480 -0.015 0.000 0.261 263 M C 2.138 178.248 176.300 -0.317 0.000 1.067 263 M CA 1.906 57.036 55.300 -0.285 0.000 1.116 263 M CB -1.237 30.823 32.600 -0.900 0.000 1.348 263 M HN 0.512 nan 8.290 nan 0.000 0.407 264 K N 0.474 120.562 120.400 -0.519 0.000 2.020 264 K HA -0.215 4.096 4.320 -0.015 0.000 0.212 264 K C 1.660 178.042 176.600 -0.363 0.000 1.050 264 K CA 1.666 57.489 56.287 -0.773 0.000 0.929 264 K CB -0.114 31.725 32.500 -1.101 0.000 0.714 264 K HN 0.272 nan 8.250 nan 0.000 0.443 265 N N 0.353 118.908 118.700 -0.242 0.000 2.272 265 N HA -0.153 4.578 4.740 -0.015 0.000 0.185 265 N C 1.155 176.622 175.510 -0.072 0.000 1.014 265 N CA 1.312 54.281 53.050 -0.135 0.000 0.870 265 N CB -0.193 38.233 38.487 -0.102 0.000 0.975 265 N HN 0.279 nan 8.380 nan 0.000 0.433 266 A N 0.202 123.002 122.820 -0.034 0.000 2.337 266 A HA 0.154 4.465 4.320 -0.015 0.000 0.227 266 A C 0.652 178.327 177.584 0.152 0.000 1.259 266 A CA -0.317 51.770 52.037 0.082 0.000 0.870 266 A CB -0.300 18.798 19.000 0.163 0.000 0.927 266 A HN 0.251 nan 8.150 nan 0.000 0.497 267 S N 1.198 116.894 115.700 -0.007 0.000 2.576 267 S HA 0.471 4.932 4.470 -0.015 0.000 0.276 267 S C -0.052 174.596 174.600 0.080 0.000 1.339 267 S CA 0.050 58.236 58.200 -0.024 0.000 1.039 267 S CB 0.659 63.763 63.200 -0.159 0.000 0.902 267 S HN 0.735 nan 8.310 nan 0.000 0.516 268 N N -0.305 118.489 118.700 0.156 0.000 3.526 268 N HA 0.197 4.928 4.740 -0.015 0.000 0.328 268 N C 0.351 176.034 175.510 0.288 0.000 1.601 268 N CA -0.439 52.724 53.050 0.188 0.000 0.834 268 N CB 0.036 38.630 38.487 0.179 0.000 1.983 268 N HN 0.564 nan 8.380 nan 0.000 0.579 269 E N -0.258 120.100 120.200 0.264 0.000 2.347 269 E HA 0.007 4.348 4.350 -0.015 0.000 0.196 269 E C 0.184 176.998 176.600 0.356 0.000 1.008 269 E CA 1.219 57.786 56.400 0.278 0.000 0.852 269 E CB -0.326 29.456 29.700 0.137 0.000 0.783 269 E HN 0.465 nan 8.360 nan 0.000 0.505 270 S N -0.333 115.585 115.700 0.364 0.000 2.486 270 S HA 0.130 4.591 4.470 -0.015 0.000 0.220 270 S C -0.137 174.744 174.600 0.469 0.000 1.011 270 S CA -0.235 58.189 58.200 0.374 0.000 0.921 270 S CB 0.036 63.420 63.200 0.307 0.000 0.785 270 S HN 0.277 nan 8.310 nan 0.000 0.517 271 F N 2.547 122.622 119.950 0.207 0.000 2.513 271 F HA 0.656 5.173 4.527 -0.016 0.000 0.358 271 F C 0.250 175.995 175.800 -0.092 0.000 1.118 271 F CA -1.712 56.337 58.000 0.082 0.000 1.037 271 F CB 0.364 39.408 39.000 0.072 0.000 1.276 271 F HN 0.003 nan 8.300 nan 0.000 0.446 272 G N 3.741 112.229 108.800 -0.519 0.000 2.476 272 G HA2 0.352 4.303 3.960 -0.015 0.000 0.286 272 G HA3 0.352 4.303 3.960 -0.015 0.000 0.286 272 G C -2.255 172.321 174.900 -0.539 0.000 1.177 272 G CA -0.381 44.082 45.100 -1.061 0.000 0.870 272 G HN 0.604 nan 8.290 nan 0.000 0.528 273 Y N -0.080 119.947 120.300 -0.456 0.000 2.373 273 Y HA 0.605 5.146 4.550 -0.015 0.000 0.336 273 Y C -0.259 175.585 175.900 -0.095 0.000 0.979 273 Y CA -0.708 57.258 58.100 -0.223 0.000 1.080 273 Y CB 2.463 40.794 38.460 -0.214 0.000 1.190 273 Y HN 0.708 nan 8.280 nan 0.000 0.446 274 T N 4.243 118.496 114.554 -0.501 0.000 2.909 274 T HA 0.363 4.704 4.350 -0.015 0.000 0.299 274 T C -0.323 174.109 174.700 -0.447 0.000 1.073 274 T CA -0.466 61.436 62.100 -0.331 0.000 0.999 274 T CB 1.498 70.277 68.868 -0.148 0.000 1.098 274 T HN 0.858 nan 8.240 nan 0.000 0.477 275 E N 1.518 121.590 120.200 -0.213 0.000 2.583 275 E HA 0.163 4.504 4.350 -0.015 0.000 0.213 275 E C -0.767 175.799 176.600 -0.057 0.000 0.989 275 E CA -0.328 56.000 56.400 -0.120 0.000 0.991 275 E CB 0.567 30.261 29.700 -0.009 0.000 1.040 275 E HN 0.523 nan 8.360 nan 0.000 0.481 276 D N 1.737 122.100 120.400 -0.061 0.000 2.302 276 D HA 0.059 4.690 4.640 -0.015 0.000 0.248 276 D C -0.110 176.165 176.300 -0.041 0.000 1.094 276 D CA 0.070 54.044 54.000 -0.044 0.000 0.897 276 D CB 0.898 41.668 40.800 -0.051 0.000 1.200 276 D HN -0.051 nan 8.370 nan 0.000 0.429 277 E N 1.646 121.828 120.200 -0.029 0.000 2.148 277 E HA 0.131 4.471 4.350 -0.015 0.000 0.308 277 E C 0.266 176.842 176.600 -0.041 0.000 1.278 277 E CA -0.189 56.204 56.400 -0.011 0.000 1.368 277 E CB -0.212 29.486 29.700 -0.003 0.000 1.229 277 E HN 0.432 nan 8.360 nan 0.000 0.494 278 I N -1.453 119.062 120.570 -0.091 0.000 3.110 278 I HA 0.508 4.669 4.170 -0.015 0.000 0.314 278 I C 0.294 176.231 176.117 -0.300 0.000 1.020 278 I CA -0.935 60.224 61.300 -0.235 0.000 1.169 278 I CB 0.920 38.685 38.000 -0.392 0.000 1.437 278 I HN -0.051 nan 8.210 nan 0.000 0.595 279 V N -0.391 119.242 119.914 -0.468 0.000 3.156 279 V HA 0.438 4.549 4.120 -0.015 0.000 0.310 279 V C 1.076 176.719 176.094 -0.753 0.000 1.234 279 V CA 0.023 62.058 62.300 -0.442 0.000 1.065 279 V CB 0.897 32.633 31.823 -0.145 0.000 1.088 279 V HN 1.008 nan 8.190 nan 0.000 0.451 280 S N 0.709 116.140 115.700 -0.448 0.000 2.383 280 S HA -0.195 4.266 4.470 -0.015 0.000 0.229 280 S C 1.845 176.285 174.600 -0.268 0.000 1.030 280 S CA 2.075 60.089 58.200 -0.310 0.000 1.002 280 S CB -1.086 62.164 63.200 0.084 0.000 0.829 280 S HN 1.922 nan 8.310 nan 0.000 0.467 281 S N 1.451 117.032 115.700 -0.198 0.000 2.515 281 S HA -0.027 4.434 4.470 -0.015 0.000 0.231 281 S C 1.107 175.604 174.600 -0.172 0.000 0.987 281 S CA 0.756 58.869 58.200 -0.145 0.000 0.936 281 S CB -0.492 62.650 63.200 -0.096 0.000 0.766 281 S HN 0.517 nan 8.310 nan 0.000 0.528 282 D N 1.746 121.991 120.400 -0.259 0.000 2.347 282 D HA 0.007 4.638 4.640 -0.015 0.000 0.215 282 D C 1.772 177.948 176.300 -0.207 0.000 0.976 282 D CA 1.022 54.881 54.000 -0.235 0.000 0.884 282 D CB 0.314 40.937 40.800 -0.295 0.000 0.915 282 D HN 0.613 nan 8.370 nan 0.000 0.526 283 V N -2.301 117.482 119.914 -0.219 0.000 3.578 283 V HA 0.178 4.289 4.120 -0.015 0.000 0.290 283 V C 0.699 176.764 176.094 -0.049 0.000 1.376 283 V CA -0.368 61.866 62.300 -0.110 0.000 1.083 283 V CB 0.049 31.826 31.823 -0.077 0.000 0.911 283 V HN -0.250 nan 8.190 nan 0.000 0.433 284 V N 3.164 123.034 119.914 -0.072 0.000 2.493 284 V HA 0.498 4.609 4.120 -0.015 0.000 0.292 284 V C 1.722 177.797 176.094 -0.031 0.000 1.016 284 V CA 1.574 63.845 62.300 -0.049 0.000 1.097 284 V CB -0.285 31.503 31.823 -0.059 0.000 0.947 284 V HN 0.984 nan 8.190 nan 0.000 0.479 285 G N 4.087 112.880 108.800 -0.012 0.000 2.175 285 G HA2 -0.265 3.685 3.960 -0.015 0.000 0.244 285 G HA3 -0.265 3.685 3.960 -0.015 0.000 0.244 285 G C 0.201 175.094 174.900 -0.011 0.000 0.982 285 G CA 0.226 45.320 45.100 -0.010 0.000 0.641 285 G HN 0.945 nan 8.290 nan 0.000 0.527 286 M N 0.715 120.318 119.600 0.005 0.000 2.243 286 M HA 0.604 5.075 4.480 -0.015 0.000 0.341 286 M C 1.330 177.629 176.300 -0.002 0.000 1.130 286 M CA 1.019 56.320 55.300 0.002 0.000 1.162 286 M CB 0.958 33.604 32.600 0.077 0.000 1.497 286 M HN 0.423 nan 8.290 nan 0.000 0.456 287 T N -1.153 113.335 114.554 -0.110 0.000 3.054 287 T HA 0.264 4.605 4.350 -0.015 0.000 0.255 287 T C 0.005 174.673 174.700 -0.053 0.000 1.035 287 T CA -0.336 61.708 62.100 -0.093 0.000 0.941 287 T CB -0.588 68.198 68.868 -0.137 0.000 1.026 287 T HN 0.676 nan 8.240 nan 0.000 0.533 288 Y N 1.387 121.745 120.300 0.096 0.000 2.497 288 Y HA 0.403 4.944 4.550 -0.015 0.000 0.334 288 Y C 1.987 177.988 175.900 0.168 0.000 1.199 288 Y CA -0.333 57.852 58.100 0.141 0.000 1.425 288 Y CB 0.641 39.203 38.460 0.169 0.000 1.291 288 Y HN 0.195 nan 8.280 nan 0.000 0.562 289 G N 1.005 110.012 108.800 0.346 0.000 2.484 289 G HA2 -0.052 3.899 3.960 -0.015 0.000 0.218 289 G HA3 -0.052 3.899 3.960 -0.015 0.000 0.218 289 G C 0.139 175.208 174.900 0.283 0.000 1.130 289 G CA 0.752 46.007 45.100 0.259 0.000 0.784 289 G HN 0.451 nan 8.290 nan 0.000 0.543 290 S N -1.171 114.753 115.700 0.373 0.000 2.584 290 S HA 0.439 4.900 4.470 -0.015 0.000 0.280 290 S C -2.014 172.840 174.600 0.424 0.000 1.162 290 S CA -0.700 57.734 58.200 0.389 0.000 0.951 290 S CB 1.300 64.703 63.200 0.338 0.000 1.108 290 S HN 0.233 nan 8.310 nan 0.000 0.464 291 L N 5.985 127.421 121.223 0.354 0.000 2.301 291 L HA 0.637 4.968 4.340 -0.015 0.000 0.278 291 L C -0.861 176.133 176.870 0.207 0.000 1.022 291 L CA -0.486 54.463 54.840 0.181 0.000 0.854 291 L CB 0.360 42.553 42.059 0.223 0.000 1.226 291 L HN 0.695 nan 8.230 nan 0.000 0.429 292 F N 4.389 124.303 119.950 -0.061 0.000 2.495 292 F HA 0.274 4.791 4.527 -0.015 0.000 0.365 292 F C 0.305 176.036 175.800 -0.116 0.000 1.090 292 F CA 0.140 58.123 58.000 -0.028 0.000 1.235 292 F CB 0.525 39.454 39.000 -0.119 0.000 1.119 292 F HN 0.583 nan 8.300 nan 0.000 0.562 293 D N 5.261 125.221 120.400 -0.733 0.000 2.460 293 D HA 0.324 4.955 4.640 -0.015 0.000 0.232 293 D C 0.492 176.434 176.300 -0.597 0.000 1.079 293 D CA -0.143 53.595 54.000 -0.438 0.000 0.864 293 D CB 1.476 42.222 40.800 -0.091 0.000 1.048 293 D HN 0.669 nan 8.370 nan 0.000 0.523 294 A N 2.690 125.296 122.820 -0.357 0.000 2.119 294 A HA -0.096 4.215 4.320 -0.015 0.000 0.217 294 A C 1.929 179.481 177.584 -0.053 0.000 1.153 294 A CA 1.627 53.627 52.037 -0.062 0.000 0.692 294 A CB -0.574 18.441 19.000 0.025 0.000 0.799 294 A HN 0.621 nan 8.150 nan 0.000 0.458 295 T N -2.682 111.816 114.554 -0.092 0.000 3.035 295 T HA -0.086 4.255 4.350 -0.015 0.000 0.268 295 T C 1.413 176.083 174.700 -0.050 0.000 1.109 295 T CA 1.352 63.427 62.100 -0.041 0.000 1.119 295 T CB -0.243 68.613 68.868 -0.020 0.000 0.900 295 T HN 0.608 nan 8.240 nan 0.000 0.503 296 Q N 0.790 120.524 119.800 -0.110 0.000 2.282 296 Q HA 0.159 4.490 4.340 -0.015 0.000 0.206 296 Q C -0.086 175.855 176.000 -0.099 0.000 0.878 296 Q CA -0.087 55.646 55.803 -0.117 0.000 0.944 296 Q CB 0.490 29.115 28.738 -0.188 0.000 1.100 296 Q HN 0.404 nan 8.270 nan 0.000 0.509 297 T N 2.012 116.533 114.554 -0.055 0.000 2.853 297 T HA 0.211 4.552 4.350 -0.015 0.000 0.298 297 T C -0.011 174.692 174.700 0.005 0.000 0.978 297 T CA 0.390 62.498 62.100 0.014 0.000 1.152 297 T CB 0.547 69.489 68.868 0.123 0.000 0.914 297 T HN 0.100 nan 8.240 nan 0.000 0.539 298 R N 1.796 122.293 120.500 -0.005 0.000 2.686 298 R HA 0.658 4.989 4.340 -0.015 0.000 0.283 298 R C -1.513 174.776 176.300 -0.017 0.000 0.978 298 R CA -0.801 55.293 56.100 -0.011 0.000 0.897 298 R CB 2.195 32.484 30.300 -0.019 0.000 1.192 298 R HN 0.363 nan 8.270 nan 0.000 0.457 299 V N 3.901 123.804 119.914 -0.017 0.000 2.409 299 V HA 0.288 4.399 4.120 -0.015 0.000 0.290 299 V C -0.618 175.465 176.094 -0.018 0.000 1.017 299 V CA -0.743 61.541 62.300 -0.027 0.000 0.841 299 V CB 1.597 33.400 31.823 -0.033 0.000 1.003 299 V HN 0.685 nan 8.190 nan 0.000 0.426 300 M N 5.256 124.844 119.600 -0.019 0.000 2.108 300 M HA 0.567 5.037 4.480 -0.015 0.000 0.354 300 M C -0.305 175.987 176.300 -0.013 0.000 1.229 300 M CA 0.540 55.832 55.300 -0.014 0.000 1.081 300 M CB 1.180 33.772 32.600 -0.013 0.000 1.606 300 M HN 0.483 nan 8.290 nan 0.000 0.467 301 S N 4.352 120.047 115.700 -0.008 0.000 2.498 301 S HA 0.726 5.187 4.470 -0.015 0.000 0.317 301 S C -1.088 173.511 174.600 -0.003 0.000 1.090 301 S CA -0.811 57.386 58.200 -0.005 0.000 1.089 301 S CB 1.268 64.466 63.200 -0.003 0.000 0.997 301 S HN 0.584 nan 8.310 nan 0.000 0.470 302 V N 3.471 123.383 119.914 -0.003 0.000 2.349 302 V HA 0.696 4.807 4.120 -0.015 0.000 0.284 302 V C 1.010 177.104 176.094 0.000 0.000 1.014 302 V CA 0.201 62.500 62.300 -0.001 0.000 0.826 302 V CB 0.355 32.177 31.823 -0.002 0.000 1.009 302 V HN 1.191 nan 8.190 nan 0.000 0.431 303 G N 5.177 113.978 108.800 0.001 0.000 2.611 303 G HA2 -0.297 3.654 3.960 -0.015 0.000 0.301 303 G HA3 -0.297 3.654 3.960 -0.015 0.000 0.301 303 G C 0.390 175.292 174.900 0.003 0.000 1.233 303 G CA 0.702 45.804 45.100 0.003 0.000 0.993 303 G HN 0.631 nan 8.290 nan 0.000 0.553 304 D N 2.095 122.497 120.400 0.004 0.000 2.328 304 D HA 0.151 4.782 4.640 -0.015 0.000 0.226 304 D C 1.189 177.492 176.300 0.005 0.000 1.066 304 D CA 0.444 54.448 54.000 0.006 0.000 0.861 304 D CB 0.052 40.856 40.800 0.007 0.000 0.912 304 D HN 0.411 nan 8.370 nan 0.000 0.521 305 R N 0.790 121.292 120.500 0.002 0.000 2.387 305 R HA 0.485 4.816 4.340 -0.015 0.000 0.314 305 R C -0.096 176.202 176.300 -0.003 0.000 0.958 305 R CA -0.471 55.629 56.100 0.001 0.000 0.846 305 R CB 1.800 32.100 30.300 0.000 0.000 1.147 305 R HN -0.013 nan 8.270 nan 0.000 0.447 306 Q N 2.510 122.306 119.800 -0.006 0.000 2.356 306 Q HA 0.479 4.810 4.340 -0.015 0.000 0.270 306 Q C -0.916 175.073 176.000 -0.019 0.000 1.058 306 Q CA -0.741 55.053 55.803 -0.014 0.000 0.802 306 Q CB 2.858 31.584 28.738 -0.020 0.000 1.303 306 Q HN 0.374 nan 8.270 nan 0.000 0.444 307 L N 2.177 123.387 121.223 -0.021 0.000 2.317 307 L HA 0.627 4.958 4.340 -0.015 0.000 0.281 307 L C -0.831 176.017 176.870 -0.036 0.000 1.024 307 L CA -1.005 53.820 54.840 -0.025 0.000 0.810 307 L CB 1.760 43.807 42.059 -0.019 0.000 1.240 307 L HN 0.314 nan 8.230 nan 0.000 0.427 308 V N 3.481 123.367 119.914 -0.046 0.000 2.448 308 V HA 0.412 4.523 4.120 -0.015 0.000 0.295 308 V C -0.227 175.845 176.094 -0.036 0.000 1.025 308 V CA -0.760 61.504 62.300 -0.059 0.000 0.859 308 V CB 1.863 33.618 31.823 -0.114 0.000 0.988 308 V HN 0.637 nan 8.190 nan 0.000 0.431 309 K N 4.195 124.579 120.400 -0.026 0.000 2.270 309 K HA 0.862 5.173 4.320 -0.015 0.000 0.255 309 K C -1.112 175.485 176.600 -0.005 0.000 0.936 309 K CA -0.476 55.799 56.287 -0.020 0.000 0.809 309 K CB 2.238 34.719 32.500 -0.031 0.000 1.131 309 K HN 0.626 nan 8.250 nan 0.000 0.427 310 V N -1.044 118.873 119.914 0.005 0.000 3.160 310 V HA 0.971 5.082 4.120 -0.015 0.000 0.310 310 V C -1.382 174.648 176.094 -0.107 0.000 1.181 310 V CA -0.989 61.313 62.300 0.003 0.000 1.047 310 V CB 1.530 33.512 31.823 0.264 0.000 1.068 310 V HN 0.911 nan 8.190 nan 0.000 0.441 311 A N 0.720 123.365 122.820 -0.292 0.000 2.486 311 A HA 1.037 5.348 4.320 -0.015 0.000 0.300 311 A C -0.454 176.859 177.584 -0.452 0.000 1.048 311 A CA -0.207 51.625 52.037 -0.342 0.000 0.696 311 A CB 1.652 20.411 19.000 -0.401 0.000 1.278 311 A HN 2.527 nan 8.150 nan 0.000 0.405 312 A N 1.063 123.716 122.820 -0.278 0.000 2.374 312 A HA 0.689 4.999 4.320 -0.015 0.000 0.305 312 A C -1.188 176.359 177.584 -0.061 0.000 1.053 312 A CA -0.451 51.525 52.037 -0.101 0.000 0.726 312 A CB 0.473 19.574 19.000 0.168 0.000 1.229 312 A HN 0.840 nan 8.150 nan 0.000 0.431 313 W N 1.309 122.676 121.300 0.113 0.000 2.184 313 W HA 0.538 5.188 4.660 -0.016 0.000 0.338 313 W C -0.162 176.562 176.519 0.341 0.000 1.257 313 W CA 0.698 58.135 57.345 0.154 0.000 1.243 313 W CB 0.693 30.182 29.460 0.047 0.000 1.122 313 W HN 0.675 nan 8.180 nan 0.000 0.585 314 Y N -0.602 119.871 120.300 0.289 0.000 2.519 314 Y HA 0.289 4.829 4.550 -0.015 0.000 0.336 314 Y C -1.056 174.926 175.900 0.138 0.000 1.089 314 Y CA -2.595 55.627 58.100 0.203 0.000 1.025 314 Y CB 0.498 39.048 38.460 0.150 0.000 1.318 314 Y HN 0.304 nan 8.280 nan 0.000 0.452 315 D N 2.503 123.000 120.400 0.161 0.000 2.374 315 D HA 0.070 4.701 4.640 -0.015 0.000 0.240 315 D C 0.608 176.953 176.300 0.075 0.000 1.229 315 D CA 0.149 54.165 54.000 0.027 0.000 0.895 315 D CB 0.241 41.070 40.800 0.049 0.000 1.046 315 D HN 0.825 nan 8.370 nan 0.000 0.498 316 N N 2.749 121.390 118.700 -0.098 0.000 2.430 316 N HA -0.197 4.534 4.740 -0.015 0.000 0.186 316 N C 0.941 176.531 175.510 0.134 0.000 1.032 316 N CA 1.032 54.116 53.050 0.057 0.000 0.893 316 N CB 0.140 38.492 38.487 -0.226 0.000 0.957 316 N HN 0.491 nan 8.380 nan 0.000 0.442 317 E N -0.027 120.218 120.200 0.075 0.000 2.022 317 E HA -0.036 4.305 4.350 -0.015 0.000 0.193 317 E C 1.665 178.354 176.600 0.149 0.000 0.969 317 E CA 0.808 57.270 56.400 0.104 0.000 0.834 317 E CB -0.173 29.551 29.700 0.040 0.000 0.798 317 E HN 0.191 nan 8.360 nan 0.000 0.467 318 M N 1.128 120.787 119.600 0.099 0.000 2.229 318 M HA -0.082 4.389 4.480 -0.015 0.000 0.264 318 M C 2.104 178.471 176.300 0.111 0.000 1.063 318 M CA 1.417 56.769 55.300 0.087 0.000 1.114 318 M CB -0.115 32.513 32.600 0.046 0.000 1.387 318 M HN -0.064 nan 8.290 nan 0.000 0.420 319 S N -0.772 115.027 115.700 0.165 0.000 2.348 319 S HA -0.187 4.274 4.470 -0.015 0.000 0.221 319 S C 1.785 176.502 174.600 0.196 0.000 1.033 319 S CA 1.536 59.858 58.200 0.203 0.000 1.010 319 S CB -0.755 62.628 63.200 0.304 0.000 0.891 319 S HN 0.656 nan 8.310 nan 0.000 0.442 320 Y N 2.520 122.905 120.300 0.142 0.000 2.165 320 Y HA -0.216 4.325 4.550 -0.016 0.000 0.286 320 Y C 2.580 178.527 175.900 0.078 0.000 1.155 320 Y CA 1.891 60.060 58.100 0.115 0.000 1.164 320 Y CB -0.909 37.629 38.460 0.131 0.000 0.978 320 Y HN 0.203 nan 8.280 nan 0.000 0.513 321 T N 0.392 115.010 114.554 0.108 0.000 2.777 321 T HA -0.169 4.172 4.350 -0.015 0.000 0.266 321 T C 2.138 176.787 174.700 -0.085 0.000 1.040 321 T CA 1.381 63.492 62.100 0.019 0.000 1.141 321 T CB -0.786 68.133 68.868 0.085 0.000 0.868 321 T HN 0.478 nan 8.240 nan 0.000 0.444 322 A N 1.564 124.351 122.820 -0.055 0.000 1.908 322 A HA -0.165 4.146 4.320 -0.015 0.000 0.218 322 A C 2.403 179.894 177.584 -0.156 0.000 1.181 322 A CA 1.252 53.235 52.037 -0.090 0.000 0.627 322 A CB -0.546 18.423 19.000 -0.051 0.000 0.818 322 A HN 0.336 nan 8.150 nan 0.000 0.445 323 Q N -0.941 118.769 119.800 -0.151 0.000 2.050 323 Q HA -0.166 4.165 4.340 -0.015 0.000 0.202 323 Q C 2.158 178.005 176.000 -0.256 0.000 0.980 323 Q CA 1.469 57.169 55.803 -0.172 0.000 0.840 323 Q CB -0.693 27.971 28.738 -0.123 0.000 0.898 323 Q HN 0.581 nan 8.270 nan 0.000 0.424 324 L N 0.283 121.275 121.223 -0.384 0.000 2.042 324 L HA -0.167 4.164 4.340 -0.015 0.000 0.210 324 L C 2.279 179.038 176.870 -0.186 0.000 1.076 324 L CA 1.361 56.012 54.840 -0.315 0.000 0.749 324 L CB -0.505 41.334 42.059 -0.367 0.000 0.893 324 L HN -0.030 nan 8.230 nan 0.000 0.432 325 V N -0.598 119.206 119.914 -0.183 0.000 2.427 325 V HA -0.236 3.875 4.120 -0.015 0.000 0.248 325 V C 2.630 178.583 176.094 -0.236 0.000 1.051 325 V CA 1.742 63.946 62.300 -0.161 0.000 1.048 325 V CB -0.611 31.134 31.823 -0.129 0.000 0.666 325 V HN 0.438 nan 8.190 nan 0.000 0.456 326 R N -0.198 120.071 120.500 -0.385 0.000 2.083 326 R HA -0.156 4.175 4.340 -0.015 0.000 0.237 326 R C 2.427 178.379 176.300 -0.580 0.000 1.137 326 R CA 2.044 57.694 56.100 -0.750 0.000 0.951 326 R CB -0.820 28.635 30.300 -1.408 0.000 0.851 326 R HN 0.445 nan 8.270 nan 0.000 0.434 327 T N 1.709 116.105 114.554 -0.263 0.000 2.746 327 T HA -0.113 4.228 4.350 -0.015 0.000 0.267 327 T C 1.707 176.456 174.700 0.083 0.000 1.039 327 T CA 1.107 63.264 62.100 0.095 0.000 1.142 327 T CB -0.223 68.721 68.868 0.126 0.000 0.866 327 T HN 0.092 nan 8.240 nan 0.000 0.444 328 L N 1.721 122.933 121.223 -0.019 0.000 2.012 328 L HA -0.031 4.300 4.340 -0.015 0.000 0.210 328 L C 2.561 179.426 176.870 -0.008 0.000 1.073 328 L CA 2.167 56.998 54.840 -0.016 0.000 0.748 328 L CB -1.110 40.917 42.059 -0.053 0.000 0.891 328 L HN 0.212 nan 8.230 nan 0.000 0.431 329 A N -1.699 121.097 122.820 -0.040 0.000 1.933 329 A HA -0.261 4.049 4.320 -0.015 0.000 0.218 329 A C 2.293 179.906 177.584 0.048 0.000 1.175 329 A CA 1.814 53.833 52.037 -0.029 0.000 0.628 329 A CB -1.124 17.828 19.000 -0.080 0.000 0.814 329 A HN 0.671 nan 8.150 nan 0.000 0.444 330 Y N -0.433 119.862 120.300 -0.009 0.000 2.206 330 Y HA -0.042 4.499 4.550 -0.016 0.000 0.292 330 Y C 1.986 177.933 175.900 0.078 0.000 1.123 330 Y CA 1.415 59.568 58.100 0.089 0.000 1.142 330 Y CB -0.303 38.311 38.460 0.258 0.000 1.006 330 Y HN 0.221 nan 8.280 nan 0.000 0.518 331 L N 0.796 122.112 121.223 0.155 0.000 2.043 331 L HA -0.210 4.120 4.340 -0.015 0.000 0.212 331 L C 2.397 179.242 176.870 -0.042 0.000 1.075 331 L CA 2.297 57.164 54.840 0.045 0.000 0.752 331 L CB -1.332 40.776 42.059 0.081 0.000 0.891 331 L HN 0.305 nan 8.230 nan 0.000 0.432 332 A N -1.213 121.585 122.820 -0.036 0.000 1.873 332 A HA -0.237 4.074 4.320 -0.015 0.000 0.215 332 A C 2.296 179.834 177.584 -0.077 0.000 1.186 332 A CA 1.642 53.647 52.037 -0.054 0.000 0.616 332 A CB -0.685 18.286 19.000 -0.048 0.000 0.823 332 A HN 0.556 nan 8.150 nan 0.000 0.442 333 E N -0.396 119.745 120.200 -0.098 0.000 2.153 333 E HA -0.111 4.230 4.350 -0.015 0.000 0.194 333 E C 1.821 178.330 176.600 -0.152 0.000 0.988 333 E CA 0.903 57.236 56.400 -0.112 0.000 0.811 333 E CB -0.152 29.486 29.700 -0.103 0.000 0.746 333 E HN 0.627 nan 8.360 nan 0.000 0.466 334 L N -0.337 120.749 121.223 -0.228 0.000 2.240 334 L HA -0.055 4.276 4.340 -0.015 0.000 0.211 334 L C 2.465 179.267 176.870 -0.113 0.000 1.106 334 L CA 0.578 55.291 54.840 -0.211 0.000 0.793 334 L CB -0.127 41.755 42.059 -0.295 0.000 0.927 334 L HN 0.131 nan 8.230 nan 0.000 0.446 335 S N -0.688 114.958 115.700 -0.090 0.000 2.388 335 S HA -0.025 4.436 4.470 -0.015 0.000 0.223 335 S C 0.829 175.400 174.600 -0.048 0.000 1.034 335 S CA 0.111 58.278 58.200 -0.056 0.000 0.963 335 S CB 0.166 63.339 63.200 -0.045 0.000 0.827 335 S HN 0.219 nan 8.310 nan 0.000 0.481 336 K N 0.000 120.369 120.400 -0.052 0.000 2.780 336 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 336 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 336 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543