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 3lc2_1_O 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 LAEL 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 A N 1.239 124.044 122.820 -0.026 0.000 2.507 2 A HA 0.423 4.744 4.320 0.000 0.000 0.235 2 A C 0.100 177.661 177.584 -0.040 0.000 1.070 2 A CA -0.225 51.791 52.037 -0.034 0.000 0.768 2 A CB -0.186 18.792 19.000 -0.036 0.000 1.011 2 A HN 0.496 nan 8.150 nan 0.000 0.502 3 V N 3.074 122.959 119.914 -0.048 0.000 2.572 3 V HA 0.047 4.167 4.120 0.000 0.000 0.291 3 V C 0.727 176.782 176.094 -0.065 0.000 1.039 3 V CA 0.314 62.581 62.300 -0.056 0.000 1.055 3 V CB 0.518 32.305 31.823 -0.061 0.000 0.969 3 V HN 0.778 nan 8.190 nan 0.000 0.482 4 K N 4.215 124.572 120.400 -0.070 0.000 2.267 4 K HA 0.443 4.763 4.320 0.000 0.000 0.282 4 K C -0.822 175.704 176.600 -0.124 0.000 1.078 4 K CA -0.317 55.920 56.287 -0.083 0.000 0.903 4 K CB 1.326 33.783 32.500 -0.071 0.000 1.111 4 K HN 0.479 nan 8.250 nan 0.000 0.475 5 V N 2.470 122.310 119.914 -0.124 0.000 2.427 5 V HA 0.452 4.572 4.120 0.000 0.000 0.286 5 V C -0.062 175.916 176.094 -0.193 0.000 1.034 5 V CA -0.860 61.346 62.300 -0.156 0.000 0.893 5 V CB 1.492 33.249 31.823 -0.110 0.000 0.982 5 V HN 0.811 nan 8.190 nan 0.000 0.452 6 A N 5.907 128.524 122.820 -0.338 0.000 2.318 6 A HA 0.828 5.148 4.320 0.000 0.000 0.324 6 A C -0.642 176.793 177.584 -0.248 0.000 1.170 6 A CA -0.547 51.239 52.037 -0.418 0.000 0.810 6 A CB 0.581 18.921 19.000 -1.100 0.000 1.198 6 A HN 0.779 nan 8.150 nan 0.000 0.484 7 I N 2.396 122.950 120.570 -0.026 0.000 2.315 7 I HA 0.177 4.347 4.170 0.000 0.000 0.291 7 I C -0.068 176.152 176.117 0.171 0.000 1.006 7 I CA -0.433 60.929 61.300 0.104 0.000 1.265 7 I CB 1.374 39.549 38.000 0.291 0.000 1.387 7 I HN 0.660 nan 8.210 nan 0.000 0.475 8 N N 4.861 123.656 118.700 0.158 0.000 2.457 8 N HA 0.548 5.288 4.740 0.000 0.000 0.250 8 N C -0.287 175.386 175.510 0.271 0.000 0.982 8 N CA 0.155 53.356 53.050 0.251 0.000 0.941 8 N CB 1.229 39.867 38.487 0.252 0.000 1.120 8 N HN 0.825 nan 8.380 nan 0.000 0.505 9 G N 2.990 111.968 108.800 0.296 0.000 3.081 9 G HA2 -0.214 3.746 3.960 0.000 0.000 0.603 9 G HA3 -0.214 3.746 3.960 0.000 0.000 0.603 9 G C -0.524 174.589 174.900 0.355 0.000 1.106 9 G CA -0.757 44.522 45.100 0.299 0.000 1.001 9 G HN 0.502 nan 8.290 nan 0.000 0.445 10 F N 3.493 123.523 119.950 0.133 0.000 2.913 10 F HA 0.452 4.980 4.527 0.000 0.000 0.306 10 F C 1.458 177.310 175.800 0.087 0.000 1.205 10 F CA -0.120 57.941 58.000 0.100 0.000 1.359 10 F CB -0.196 38.851 39.000 0.079 0.000 1.260 10 F HN 0.623 nan 8.300 nan 0.000 0.545 11 G N 0.695 109.566 108.800 0.118 0.000 2.514 11 G HA2 0.059 4.019 3.960 0.000 0.000 0.245 11 G HA3 0.059 4.019 3.960 0.000 0.000 0.245 11 G C 1.284 176.163 174.900 -0.034 0.000 1.488 11 G CA -0.347 44.790 45.100 0.061 0.000 1.063 11 G HN 0.137 nan 8.290 nan 0.000 0.557 12 R N -0.863 119.647 120.500 0.017 0.000 2.080 12 R HA -0.087 4.253 4.340 0.000 0.000 0.236 12 R C 2.507 178.807 176.300 0.001 0.000 1.137 12 R CA 0.947 57.047 56.100 0.000 0.000 0.943 12 R CB -1.002 29.324 30.300 0.043 0.000 0.846 12 R HN 0.406 nan 8.270 nan 0.000 0.431 13 I N 0.292 120.902 120.570 0.066 0.000 2.142 13 I HA -0.137 4.034 4.170 0.000 0.000 0.240 13 I C 2.533 178.677 176.117 0.044 0.000 1.078 13 I CA 1.615 62.970 61.300 0.092 0.000 1.343 13 I CB -1.969 36.138 38.000 0.179 0.000 1.046 13 I HN 0.241 nan 8.210 nan 0.000 0.405 14 G N 1.100 109.931 108.800 0.052 0.000 2.529 14 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 14 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 14 G C 1.897 176.730 174.900 -0.112 0.000 1.177 14 G CA 0.761 45.903 45.100 0.070 0.000 0.773 14 G HN 0.349 nan 8.290 nan 0.000 0.573 15 R N -0.365 119.846 120.500 -0.481 0.000 2.090 15 R HA 0.166 4.506 4.340 0.000 0.000 0.228 15 R C 2.649 178.843 176.300 -0.176 0.000 1.110 15 R CA 0.632 56.297 56.100 -0.726 0.000 0.973 15 R CB -0.368 29.440 30.300 -0.820 0.000 0.869 15 R HN 0.342 nan 8.270 nan 0.000 0.440 16 L N 0.013 121.186 121.223 -0.083 0.000 2.156 16 L HA -0.034 4.306 4.340 0.000 0.000 0.208 16 L C 2.562 179.459 176.870 0.046 0.000 1.095 16 L CA 0.780 55.625 54.840 0.008 0.000 0.770 16 L CB -0.473 41.593 42.059 0.011 0.000 0.914 16 L HN 0.212 nan 8.230 nan 0.000 0.439 17 A N -0.176 122.673 122.820 0.049 0.000 1.969 17 A HA -0.244 4.076 4.320 0.000 0.000 0.218 17 A C 2.128 179.763 177.584 0.086 0.000 1.169 17 A CA 1.141 53.206 52.037 0.045 0.000 0.635 17 A CB -0.658 18.369 19.000 0.044 0.000 0.810 17 A HN 0.378 nan 8.150 nan 0.000 0.445 18 F N 0.660 120.630 119.950 0.034 0.000 2.075 18 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 18 F C 2.464 178.316 175.800 0.087 0.000 1.113 18 F CA 1.953 60.008 58.000 0.093 0.000 1.218 18 F CB -0.196 38.914 39.000 0.184 0.000 0.984 18 F HN 0.103 nan 8.300 nan 0.000 0.472 19 R N -0.253 120.445 120.500 0.331 0.000 2.094 19 R HA -0.247 4.093 4.340 0.000 0.000 0.239 19 R C 2.330 178.690 176.300 0.099 0.000 1.137 19 R CA 1.880 58.161 56.100 0.303 0.000 0.943 19 R CB -0.556 29.909 30.300 0.276 0.000 0.850 19 R HN 0.157 nan 8.270 nan 0.000 0.433 20 R N 1.318 121.837 120.500 0.032 0.000 2.081 20 R HA -0.060 4.280 4.340 0.000 0.000 0.235 20 R C 1.982 178.237 176.300 -0.074 0.000 1.131 20 R CA 1.449 57.532 56.100 -0.028 0.000 0.960 20 R CB -0.549 29.727 30.300 -0.039 0.000 0.856 20 R HN 0.231 nan 8.270 nan 0.000 0.436 21 I N 0.864 121.366 120.570 -0.113 0.000 2.567 21 I HA -0.272 3.899 4.170 0.000 0.000 0.257 21 I C 1.760 177.772 176.117 -0.175 0.000 1.184 21 I CA 0.803 62.006 61.300 -0.162 0.000 1.451 21 I CB -0.254 37.623 38.000 -0.205 0.000 1.089 21 I HN 0.245 nan 8.210 nan 0.000 0.441 22 Q N 0.737 120.438 119.800 -0.164 0.000 2.124 22 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 22 Q C 1.842 177.799 176.000 -0.071 0.000 0.977 22 Q CA 1.525 57.268 55.803 -0.098 0.000 0.850 22 Q CB -0.316 28.430 28.738 0.014 0.000 0.901 22 Q HN 0.585 nan 8.270 nan 0.000 0.429 23 E N -0.294 119.864 120.200 -0.070 0.000 2.481 23 E HA 0.035 4.385 4.350 0.000 0.000 0.195 23 E C -0.233 176.324 176.600 -0.072 0.000 1.047 23 E CA -0.062 56.297 56.400 -0.068 0.000 0.867 23 E CB 0.593 30.252 29.700 -0.068 0.000 0.858 23 E HN -0.042 nan 8.360 nan 0.000 0.513 24 V N 1.962 121.827 119.914 -0.082 0.000 2.370 24 V HA 0.115 4.235 4.120 0.000 0.000 0.283 24 V C 0.222 176.271 176.094 -0.075 0.000 1.023 24 V CA -0.718 61.533 62.300 -0.082 0.000 0.857 24 V CB 1.572 33.336 31.823 -0.097 0.000 0.985 24 V HN 0.089 nan 8.190 nan 0.000 0.443 25 E N 2.746 122.909 120.200 -0.061 0.000 2.349 25 E HA 0.410 4.761 4.350 0.000 0.000 0.262 25 E C 1.174 177.742 176.600 -0.053 0.000 1.088 25 E CA 0.781 57.150 56.400 -0.052 0.000 0.899 25 E CB 1.321 30.997 29.700 -0.040 0.000 1.044 25 E HN 0.998 nan 8.360 nan 0.000 0.420 26 G N 2.586 111.357 108.800 -0.048 0.000 2.179 26 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 26 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 26 G C -0.054 174.812 174.900 -0.057 0.000 0.977 26 G CA 0.421 45.493 45.100 -0.047 0.000 0.641 26 G HN 0.386 nan 8.290 nan 0.000 0.533 27 L N 0.687 121.869 121.223 -0.069 0.000 2.406 27 L HA 0.578 4.918 4.340 0.000 0.000 0.272 27 L C -0.587 176.228 176.870 -0.093 0.000 0.980 27 L CA -0.851 53.940 54.840 -0.082 0.000 0.831 27 L CB 1.843 43.846 42.059 -0.094 0.000 1.253 27 L HN 0.005 nan 8.230 nan 0.000 0.406 28 E N 2.973 123.122 120.200 -0.085 0.000 2.199 28 E HA 0.372 4.722 4.350 0.000 0.000 0.269 28 E C -0.986 175.563 176.600 -0.085 0.000 0.899 28 E CA -0.754 55.595 56.400 -0.085 0.000 0.772 28 E CB 3.308 32.978 29.700 -0.050 0.000 1.155 28 E HN 0.170 nan 8.360 nan 0.000 0.408 29 V N 3.501 123.355 119.914 -0.101 0.000 2.408 29 V HA 0.016 4.136 4.120 0.000 0.000 0.267 29 V C 1.266 177.399 176.094 0.065 0.000 1.047 29 V CA -0.046 62.253 62.300 -0.001 0.000 0.937 29 V CB 0.810 32.687 31.823 0.091 0.000 0.999 29 V HN 0.633 nan 8.190 nan 0.000 0.472 30 V N 2.186 122.113 119.914 0.022 0.000 3.523 30 V HA 0.688 4.808 4.120 0.000 0.000 0.255 30 V C 0.680 176.801 176.094 0.044 0.000 1.226 30 V CA 0.714 63.031 62.300 0.029 0.000 1.092 30 V CB 0.278 32.105 31.823 0.007 0.000 0.817 30 V HN 0.783 nan 8.190 nan 0.000 0.458 31 A N -0.265 122.582 122.820 0.044 0.000 2.475 31 A HA 0.859 5.179 4.320 0.000 0.000 0.301 31 A C -1.176 176.468 177.584 0.100 0.000 1.059 31 A CA -0.520 51.596 52.037 0.132 0.000 0.710 31 A CB 2.423 21.609 19.000 0.310 0.000 1.288 31 A HN 0.480 nan 8.150 nan 0.000 0.408 32 V N 2.100 122.076 119.914 0.103 0.000 2.569 32 V HA 0.438 4.558 4.120 0.000 0.000 0.301 32 V C -0.921 175.276 176.094 0.172 0.000 1.044 32 V CA -0.645 61.670 62.300 0.025 0.000 0.874 32 V CB 1.977 33.595 31.823 -0.342 0.000 1.002 32 V HN 0.925 nan 8.190 nan 0.000 0.424 33 N N 3.538 122.408 118.700 0.283 0.000 2.372 33 N HA 0.598 5.338 4.740 0.000 0.000 0.285 33 N C -1.552 174.090 175.510 0.220 0.000 1.008 33 N CA -0.265 52.967 53.050 0.302 0.000 0.880 33 N CB 1.598 40.312 38.487 0.379 0.000 1.239 33 N HN 0.794 nan 8.380 nan 0.000 0.484 34 D N 2.790 123.290 120.400 0.166 0.000 2.623 34 D HA 0.201 4.841 4.640 0.000 0.000 0.241 34 D C 0.094 176.459 176.300 0.108 0.000 1.241 34 D CA -0.363 53.731 54.000 0.156 0.000 0.788 34 D CB 1.475 42.391 40.800 0.194 0.000 1.413 34 D HN 0.427 nan 8.370 nan 0.000 0.429 35 L N 0.890 122.163 121.223 0.084 0.000 2.492 35 L HA 0.094 4.434 4.340 0.000 0.000 0.223 35 L C 1.668 178.567 176.870 0.047 0.000 1.132 35 L CA 0.515 55.384 54.840 0.049 0.000 0.850 35 L CB -0.057 42.010 42.059 0.013 0.000 0.966 35 L HN 0.356 nan 8.230 nan 0.000 0.454 36 T N -0.726 113.868 114.554 0.067 0.000 2.816 36 T HA 0.066 4.416 4.350 0.000 0.000 0.282 36 T C -0.024 174.712 174.700 0.060 0.000 0.993 36 T CA -0.840 61.298 62.100 0.063 0.000 0.994 36 T CB 0.789 69.706 68.868 0.081 0.000 1.025 36 T HN 0.267 nan 8.240 nan 0.000 0.529 37 D N 1.325 121.755 120.400 0.051 0.000 2.354 37 D HA 0.103 4.743 4.640 0.000 0.000 0.247 37 D C 0.230 176.571 176.300 0.068 0.000 1.138 37 D CA -0.482 53.544 54.000 0.044 0.000 0.958 37 D CB 0.912 41.729 40.800 0.028 0.000 1.144 37 D HN 0.479 nan 8.370 nan 0.000 0.458 38 D N 0.716 121.158 120.400 0.070 0.000 2.178 38 D HA -0.139 4.501 4.640 0.000 0.000 0.202 38 D C 1.274 177.643 176.300 0.115 0.000 0.974 38 D CA 0.996 55.077 54.000 0.134 0.000 0.841 38 D CB -0.196 40.676 40.800 0.120 0.000 0.953 38 D HN 0.546 nan 8.370 nan 0.000 0.478 39 D N -0.501 119.942 120.400 0.071 0.000 2.097 39 D HA -0.157 4.483 4.640 0.000 0.000 0.195 39 D C 1.917 178.256 176.300 0.066 0.000 0.989 39 D CA 0.826 54.859 54.000 0.055 0.000 0.827 39 D CB 0.029 40.847 40.800 0.030 0.000 0.966 39 D HN -0.028 nan 8.370 nan 0.000 0.456 40 M N -0.261 119.377 119.600 0.064 0.000 2.117 40 M HA -0.041 4.439 4.480 0.000 0.000 0.262 40 M C 1.688 178.057 176.300 0.115 0.000 1.065 40 M CA 1.412 56.764 55.300 0.086 0.000 1.114 40 M CB -0.279 32.363 32.600 0.070 0.000 1.361 40 M HN 0.098 nan 8.290 nan 0.000 0.408 41 L N -0.608 120.672 121.223 0.095 0.000 2.046 41 L HA -0.133 4.207 4.340 0.000 0.000 0.208 41 L C 2.538 179.348 176.870 -0.101 0.000 1.077 41 L CA 1.207 56.103 54.840 0.093 0.000 0.747 41 L CB -1.244 40.899 42.059 0.140 0.000 0.896 41 L HN 0.424 nan 8.230 nan 0.000 0.432 42 A N -0.730 121.959 122.820 -0.219 0.000 1.930 42 A HA -0.270 4.050 4.320 0.000 0.000 0.217 42 A C 2.083 179.568 177.584 -0.165 0.000 1.175 42 A CA 1.721 53.525 52.037 -0.389 0.000 0.627 42 A CB -0.770 18.060 19.000 -0.284 0.000 0.815 42 A HN 0.493 nan 8.150 nan 0.000 0.443 43 H N -0.045 118.982 119.070 -0.071 0.000 2.321 43 H HA 0.009 4.565 4.556 -0.000 0.000 0.300 43 H C 1.672 177.043 175.328 0.071 0.000 1.087 43 H CA 1.993 58.075 56.048 0.056 0.000 1.319 43 H CB -0.215 29.596 29.762 0.082 0.000 1.379 43 H HN 0.357 nan 8.280 nan 0.000 0.501 44 L N -0.338 120.914 121.223 0.048 0.000 2.291 44 L HA -0.083 4.257 4.340 0.000 0.000 0.214 44 L C 2.207 178.994 176.870 -0.138 0.000 1.120 44 L CA 0.424 55.253 54.840 -0.018 0.000 0.799 44 L CB -0.181 41.897 42.059 0.031 0.000 0.925 44 L HN 0.314 nan 8.230 nan 0.000 0.446 45 L N -0.016 121.076 121.223 -0.218 0.000 2.068 45 L HA -0.138 4.202 4.340 0.000 0.000 0.204 45 L C 2.492 179.174 176.870 -0.313 0.000 1.076 45 L CA 1.688 56.325 54.840 -0.338 0.000 0.753 45 L CB -0.356 41.407 42.059 -0.495 0.000 0.910 45 L HN 0.030 nan 8.230 nan 0.000 0.439 46 K N -1.455 118.730 120.400 -0.359 0.000 2.057 46 K HA -0.143 4.177 4.320 0.000 0.000 0.207 46 K C -0.437 175.804 176.600 -0.598 0.000 1.049 46 K CA 1.258 57.258 56.287 -0.477 0.000 0.931 46 K CB -0.068 32.040 32.500 -0.653 0.000 0.714 46 K HN 0.259 nan 8.250 nan 0.000 0.440 47 Y N 0.074 120.263 120.300 -0.184 0.000 2.364 47 Y HA 0.323 4.873 4.550 -0.000 0.000 0.340 47 Y C -0.783 175.053 175.900 -0.106 0.000 0.975 47 Y CA -1.464 56.542 58.100 -0.156 0.000 1.089 47 Y CB 1.744 40.041 38.460 -0.272 0.000 1.192 47 Y HN -0.084 nan 8.280 nan 0.000 0.454 48 D N 1.462 121.914 120.400 0.087 0.000 2.686 48 D HA 0.183 4.823 4.640 0.000 0.000 0.249 48 D C 0.354 176.682 176.300 0.046 0.000 1.260 48 D CA -0.167 53.859 54.000 0.043 0.000 0.910 48 D CB 2.138 42.947 40.800 0.016 0.000 1.323 48 D HN 0.616 nan 8.370 nan 0.000 0.561 49 T N 2.913 117.490 114.554 0.040 0.000 2.665 49 T HA -0.145 4.206 4.350 0.000 0.000 0.268 49 T C 1.783 176.492 174.700 0.015 0.000 1.035 49 T CA 1.264 63.383 62.100 0.032 0.000 1.151 49 T CB 0.107 68.996 68.868 0.034 0.000 0.862 49 T HN 0.459 nan 8.240 nan 0.000 0.438 50 M N 0.325 119.926 119.600 0.001 0.000 2.534 50 M HA 0.194 4.674 4.480 0.000 0.000 0.263 50 M C 1.821 178.113 176.300 -0.014 0.000 1.152 50 M CA 0.879 56.169 55.300 -0.017 0.000 1.145 50 M CB -0.449 32.127 32.600 -0.040 0.000 1.333 50 M HN 0.184 nan 8.290 nan 0.000 0.477 51 Q N 0.492 120.289 119.800 -0.004 0.000 2.319 51 Q HA 0.367 4.707 4.340 0.000 0.000 0.202 51 Q C 0.720 176.722 176.000 0.003 0.000 0.896 51 Q CA 0.489 56.290 55.803 -0.003 0.000 0.942 51 Q CB 0.867 29.607 28.738 0.002 0.000 1.083 51 Q HN 0.554 nan 8.270 nan 0.000 0.510 52 G N 1.835 110.643 108.800 0.013 0.000 2.712 52 G HA2 -0.231 3.729 3.960 0.000 0.000 0.683 52 G HA3 -0.231 3.729 3.960 0.000 0.000 0.683 52 G C -0.938 173.975 174.900 0.021 0.000 1.320 52 G CA -0.917 44.192 45.100 0.015 0.000 0.847 52 G HN 0.218 nan 8.290 nan 0.000 0.553 53 R N -0.731 119.778 120.500 0.014 0.000 2.570 53 R HA 0.296 4.636 4.340 0.000 0.000 0.277 53 R C 0.569 176.849 176.300 -0.034 0.000 1.039 53 R CA -0.162 55.924 56.100 -0.023 0.000 1.065 53 R CB 0.291 30.577 30.300 -0.023 0.000 0.964 53 R HN 0.513 nan 8.270 nan 0.000 0.428 54 F N 2.705 122.548 119.950 -0.177 0.000 2.543 54 F HA -0.075 4.452 4.527 0.000 0.000 0.375 54 F C 1.712 177.448 175.800 -0.107 0.000 1.075 54 F CA 0.477 58.401 58.000 -0.126 0.000 1.225 54 F CB 0.862 39.778 39.000 -0.140 0.000 1.099 54 F HN 0.673 nan 8.300 nan 0.000 0.561 55 T N 2.721 116.776 114.554 -0.832 0.000 2.777 55 T HA 0.091 4.441 4.350 0.000 0.000 0.266 55 T C 1.483 175.877 174.700 -0.511 0.000 1.040 55 T CA 0.829 62.602 62.100 -0.546 0.000 1.141 55 T CB -0.973 67.629 68.868 -0.444 0.000 0.868 55 T HN 0.666 nan 8.240 nan 0.000 0.444 56 G N 0.544 108.826 108.800 -0.862 0.000 2.522 56 G HA2 0.339 4.300 3.960 0.000 0.000 0.223 56 G HA3 0.339 4.300 3.960 0.000 0.000 0.223 56 G C -0.433 174.542 174.900 0.126 0.000 1.565 56 G CA -0.396 44.591 45.100 -0.188 0.000 1.053 56 G HN 0.599 nan 8.290 nan 0.000 0.547 57 E N -1.580 118.784 120.200 0.274 0.000 2.272 57 E HA 0.510 4.860 4.350 0.000 0.000 0.269 57 E C -1.665 175.036 176.600 0.167 0.000 0.877 57 E CA -0.567 55.940 56.400 0.179 0.000 0.755 57 E CB 2.386 32.145 29.700 0.098 0.000 1.192 57 E HN 0.134 nan 8.360 nan 0.000 0.422 58 V N 3.623 123.573 119.914 0.059 0.000 2.577 58 V HA 0.390 4.510 4.120 0.000 0.000 0.303 58 V C -0.946 175.135 176.094 -0.022 0.000 1.042 58 V CA -0.763 61.510 62.300 -0.046 0.000 0.872 58 V CB 1.589 33.279 31.823 -0.220 0.000 0.998 58 V HN 0.738 nan 8.190 nan 0.000 0.423 59 E N 3.418 123.628 120.200 0.016 0.000 2.331 59 E HA 0.708 5.058 4.350 0.000 0.000 0.275 59 E C -1.517 175.135 176.600 0.087 0.000 0.895 59 E CA -1.040 55.385 56.400 0.042 0.000 0.753 59 E CB 2.335 32.064 29.700 0.049 0.000 1.216 59 E HN 0.256 nan 8.360 nan 0.000 0.434 60 V N 2.634 122.598 119.914 0.083 0.000 2.470 60 V HA 0.261 4.382 4.120 0.000 0.000 0.276 60 V C 0.639 176.775 176.094 0.070 0.000 1.040 60 V CA -0.273 62.097 62.300 0.117 0.000 1.008 60 V CB 0.238 32.117 31.823 0.093 0.000 0.990 60 V HN 0.627 nan 8.190 nan 0.000 0.477 61 V N 1.641 121.587 119.914 0.054 0.000 3.240 61 V HA 0.627 4.747 4.120 0.000 0.000 0.306 61 V C 0.956 177.033 176.094 -0.030 0.000 1.227 61 V CA -0.355 61.950 62.300 0.009 0.000 1.047 61 V CB 1.405 33.229 31.823 0.003 0.000 1.203 61 V HN 0.571 nan 8.190 nan 0.000 0.471 62 D N 1.553 121.927 120.400 -0.042 0.000 2.173 62 D HA -0.041 4.599 4.640 0.000 0.000 0.205 62 D C 1.833 178.068 176.300 -0.108 0.000 1.002 62 D CA 2.619 56.584 54.000 -0.059 0.000 0.881 62 D CB -0.845 39.926 40.800 -0.048 0.000 1.062 62 D HN 0.920 nan 8.370 nan 0.000 0.459 63 G N -1.958 106.759 108.800 -0.137 0.000 2.916 63 G HA2 0.379 4.339 3.960 0.000 0.000 0.205 63 G HA3 0.379 4.339 3.960 0.000 0.000 0.205 63 G C 0.658 175.350 174.900 -0.346 0.000 1.163 63 G CA 0.867 45.837 45.100 -0.216 0.000 0.821 63 G HN 0.689 nan 8.290 nan 0.000 0.515 64 G N -0.510 108.095 108.800 -0.325 0.000 2.374 64 G HA2 0.361 4.321 3.960 0.000 0.000 0.067 64 G HA3 0.361 4.321 3.960 0.000 0.000 0.067 64 G C -0.666 173.997 174.900 -0.394 0.000 1.023 64 G CA -0.271 44.499 45.100 -0.551 0.000 1.131 64 G HN 0.701 nan 8.290 nan 0.000 0.436 65 F N -0.754 119.115 119.950 -0.135 0.000 2.643 65 F HA 0.901 5.428 4.527 -0.000 0.000 0.314 65 F C -0.261 175.500 175.800 -0.065 0.000 1.096 65 F CA -1.362 56.577 58.000 -0.102 0.000 0.953 65 F CB 1.699 40.620 39.000 -0.132 0.000 1.345 65 F HN 0.381 nan 8.300 nan 0.000 0.468 66 R N 1.337 121.966 120.500 0.216 0.000 2.343 66 R HA 0.700 5.040 4.340 0.000 0.000 0.320 66 R C -1.785 174.615 176.300 0.165 0.000 0.956 66 R CA -0.807 55.382 56.100 0.149 0.000 0.836 66 R CB 2.112 32.467 30.300 0.090 0.000 1.151 66 R HN 0.639 nan 8.270 nan 0.000 0.450 67 V N 4.188 124.222 119.914 0.200 0.000 2.378 67 V HA 0.169 4.289 4.120 0.000 0.000 0.288 67 V C 0.160 176.383 176.094 0.215 0.000 1.016 67 V CA -0.899 61.531 62.300 0.217 0.000 0.840 67 V CB 1.321 33.332 31.823 0.313 0.000 0.994 67 V HN 0.945 nan 8.190 nan 0.000 0.431 68 N N 4.156 122.976 118.700 0.200 0.000 2.705 68 N HA -0.239 4.501 4.740 0.000 0.000 0.255 68 N C 1.222 176.793 175.510 0.102 0.000 1.008 68 N CA 0.656 53.794 53.050 0.146 0.000 0.742 68 N CB -0.687 37.892 38.487 0.152 0.000 0.906 68 N HN 1.382 nan 8.380 nan 0.000 0.541 69 G N -0.931 107.923 108.800 0.089 0.000 2.220 69 G HA2 -0.400 3.560 3.960 0.000 0.000 0.269 69 G HA3 -0.400 3.560 3.960 0.000 0.000 0.269 69 G C 0.159 175.098 174.900 0.065 0.000 0.977 69 G CA 0.987 46.126 45.100 0.065 0.000 0.634 69 G HN 0.494 nan 8.290 nan 0.000 0.539 70 K N 0.660 121.112 120.400 0.088 0.000 2.156 70 K HA 0.478 4.798 4.320 0.000 0.000 0.271 70 K C -0.054 176.602 176.600 0.093 0.000 0.995 70 K CA -0.539 55.797 56.287 0.082 0.000 0.890 70 K CB 1.296 33.848 32.500 0.087 0.000 1.073 70 K HN 0.254 nan 8.250 nan 0.000 0.454 71 E N 2.083 122.315 120.200 0.053 0.000 2.259 71 E HA 0.171 4.521 4.350 0.000 0.000 0.281 71 E C -1.377 175.224 176.600 0.002 0.000 1.027 71 E CA -0.515 55.895 56.400 0.016 0.000 0.838 71 E CB 0.933 30.626 29.700 -0.012 0.000 1.066 71 E HN 0.141 nan 8.360 nan 0.000 0.401 72 V N 6.242 126.112 119.914 -0.072 0.000 2.407 72 V HA 0.273 4.394 4.120 0.000 0.000 0.291 72 V C -0.271 175.567 176.094 -0.427 0.000 1.018 72 V CA -1.053 61.150 62.300 -0.161 0.000 0.842 72 V CB 1.475 33.268 31.823 -0.050 0.000 0.996 72 V HN 0.635 nan 8.190 nan 0.000 0.426 73 K N 3.057 123.278 120.400 -0.299 0.000 2.326 73 K HA 0.467 4.788 4.320 0.000 0.000 0.275 73 K C 0.282 176.509 176.600 -0.622 0.000 1.018 73 K CA 0.037 56.059 56.287 -0.442 0.000 0.962 73 K CB 1.493 33.848 32.500 -0.243 0.000 0.953 73 K HN 0.828 nan 8.250 nan 0.000 0.475 74 S N 1.889 117.065 115.700 -0.874 0.000 2.536 74 S HA 0.780 5.251 4.470 0.000 0.000 0.287 74 S C -0.811 173.281 174.600 -0.846 0.000 1.101 74 S CA -0.842 56.932 58.200 -0.709 0.000 0.950 74 S CB 0.783 63.625 63.200 -0.596 0.000 1.056 74 S HN 0.372 nan 8.310 nan 0.000 0.481 75 F N 0.476 120.386 119.950 -0.067 0.000 2.620 75 F HA 0.729 5.256 4.527 -0.000 0.000 0.320 75 F C 0.887 176.669 175.800 -0.030 0.000 1.069 75 F CA -1.003 56.967 58.000 -0.051 0.000 0.953 75 F CB 2.417 41.381 39.000 -0.060 0.000 1.322 75 F HN 0.606 nan 8.300 nan 0.000 0.479 76 S N 0.733 116.532 115.700 0.166 0.000 2.474 76 S HA 0.218 4.688 4.470 0.000 0.000 0.224 76 S C -1.075 173.562 174.600 0.061 0.000 1.209 76 S CA -0.236 58.016 58.200 0.086 0.000 1.212 76 S CB -0.484 62.744 63.200 0.046 0.000 1.137 76 S HN 0.542 nan 8.310 nan 0.000 0.446 77 E N 2.583 122.818 120.200 0.058 0.000 2.114 77 E HA 0.441 4.791 4.350 0.000 0.000 0.266 77 E C -1.820 174.781 176.600 0.001 0.000 0.896 77 E CA -2.202 54.196 56.400 -0.004 0.000 0.750 77 E CB 1.317 30.967 29.700 -0.085 0.000 1.121 77 E HN 0.151 nan 8.360 nan 0.000 0.413 78 P HA 0.015 nan 4.420 nan 0.000 0.231 78 P C -0.344 176.987 177.300 0.052 0.000 1.168 78 P CA 0.373 63.482 63.100 0.014 0.000 0.779 78 P CB 0.370 32.057 31.700 -0.023 0.000 0.844 79 D N 0.031 120.440 120.400 0.014 0.000 2.427 79 D HA 0.373 5.013 4.640 0.000 0.000 0.226 79 D C 1.205 177.473 176.300 -0.054 0.000 1.076 79 D CA -0.719 53.296 54.000 0.024 0.000 0.849 79 D CB 1.230 42.020 40.800 -0.018 0.000 1.052 79 D HN -0.140 nan 8.370 nan 0.000 0.515 80 A N 3.117 125.914 122.820 -0.039 0.000 1.948 80 A HA -0.212 4.108 4.320 0.000 0.000 0.220 80 A C 2.100 179.457 177.584 -0.378 0.000 1.177 80 A CA 2.192 54.026 52.037 -0.338 0.000 0.636 80 A CB -0.656 17.831 19.000 -0.855 0.000 0.815 80 A HN 0.643 nan 8.150 nan 0.000 0.449 81 S N -0.316 115.245 115.700 -0.232 0.000 2.447 81 S HA -0.132 4.339 4.470 0.000 0.000 0.233 81 S C 1.719 176.189 174.600 -0.216 0.000 1.006 81 S CA 1.333 59.420 58.200 -0.190 0.000 0.957 81 S CB -0.307 62.836 63.200 -0.096 0.000 0.773 81 S HN 0.652 nan 8.310 nan 0.000 0.507 82 K N 0.732 120.992 120.400 -0.233 0.000 2.155 82 K HA 0.182 4.503 4.320 0.000 0.000 0.203 82 K C 0.457 176.826 176.600 -0.385 0.000 1.052 82 K CA 0.188 56.329 56.287 -0.243 0.000 0.948 82 K CB -0.514 31.872 32.500 -0.190 0.000 0.728 82 K HN 0.393 nan 8.250 nan 0.000 0.448 83 L N 3.276 124.136 121.223 -0.604 0.000 2.573 83 L HA -0.042 4.298 4.340 0.000 0.000 0.290 83 L C -1.716 174.603 176.870 -0.918 0.000 1.247 83 L CA -0.899 53.319 54.840 -1.037 0.000 0.876 83 L CB -0.064 40.949 42.059 -1.743 0.000 1.123 83 L HN 0.012 nan 8.230 nan 0.000 0.505 84 P HA -0.049 nan 4.420 nan 0.000 0.237 84 P C 0.592 177.888 177.300 -0.007 0.000 1.723 84 P CA 0.270 63.148 63.100 -0.370 0.000 0.882 84 P CB -0.219 31.290 31.700 -0.318 0.000 1.810 85 W N 0.483 121.699 121.300 -0.140 0.000 2.388 85 W HA -0.092 4.567 4.660 -0.001 0.000 0.294 85 W C 2.353 178.845 176.519 -0.046 0.000 1.212 85 W CA 0.081 57.380 57.345 -0.076 0.000 1.271 85 W CB -0.335 29.102 29.460 -0.039 0.000 1.126 85 W HN 0.099 nan 8.180 nan 0.000 0.535 86 K N 0.721 121.240 120.400 0.197 0.000 1.991 86 K HA -0.215 4.106 4.320 0.000 0.000 0.212 86 K C 1.526 178.175 176.600 0.083 0.000 1.049 86 K CA 2.097 58.446 56.287 0.104 0.000 0.932 86 K CB -0.367 32.165 32.500 0.053 0.000 0.717 86 K HN -0.127 nan 8.250 nan 0.000 0.441 87 D N 0.423 120.863 120.400 0.066 0.000 2.190 87 D HA -0.160 4.480 4.640 0.000 0.000 0.200 87 D C 1.639 177.989 176.300 0.084 0.000 0.992 87 D CA 1.052 55.088 54.000 0.059 0.000 0.854 87 D CB 0.075 40.899 40.800 0.041 0.000 0.936 87 D HN 0.201 nan 8.370 nan 0.000 0.462 88 L N -0.247 121.052 121.223 0.127 0.000 2.477 88 L HA 0.106 4.447 4.340 0.000 0.000 0.220 88 L C 0.108 177.022 176.870 0.073 0.000 1.106 88 L CA 0.112 55.028 54.840 0.127 0.000 0.851 88 L CB 0.073 42.258 42.059 0.211 0.000 0.994 88 L HN -0.013 nan 8.230 nan 0.000 0.462 89 N N 1.012 119.751 118.700 0.064 0.000 2.780 89 N HA -0.141 4.599 4.740 0.000 0.000 0.247 89 N C -0.374 175.126 175.510 -0.017 0.000 1.076 89 N CA 0.277 53.342 53.050 0.025 0.000 0.688 89 N CB -1.012 37.484 38.487 0.015 0.000 0.957 89 N HN 0.082 nan 8.380 nan 0.000 0.551 90 I N 1.175 121.720 120.570 -0.043 0.000 2.598 90 I HA -0.000 4.170 4.170 0.000 0.000 0.284 90 I C 1.735 177.778 176.117 -0.123 0.000 1.140 90 I CA 0.310 61.514 61.300 -0.160 0.000 1.420 90 I CB 0.488 38.256 38.000 -0.388 0.000 1.387 90 I HN 0.116 nan 8.210 nan 0.000 0.553 91 D N 5.014 125.340 120.400 -0.123 0.000 2.162 91 D HA 0.042 4.682 4.640 0.000 0.000 0.205 91 D C 0.262 176.496 176.300 -0.110 0.000 0.964 91 D CA 1.336 55.281 54.000 -0.092 0.000 0.847 91 D CB 0.724 41.478 40.800 -0.076 0.000 0.988 91 D HN 0.293 nan 8.370 nan 0.000 0.480 92 V N 1.049 120.867 119.914 -0.159 0.000 2.808 92 V HA 0.283 4.403 4.120 0.000 0.000 0.308 92 V C -0.232 175.701 176.094 -0.267 0.000 1.099 92 V CA -0.953 61.248 62.300 -0.166 0.000 0.920 92 V CB 2.762 34.517 31.823 -0.112 0.000 1.014 92 V HN -0.288 nan 8.190 nan 0.000 0.425 93 V N 4.818 124.550 119.914 -0.303 0.000 2.394 93 V HA 0.372 4.492 4.120 0.000 0.000 0.282 93 V C 0.025 175.973 176.094 -0.244 0.000 1.031 93 V CA -0.458 61.595 62.300 -0.411 0.000 0.881 93 V CB 1.711 33.139 31.823 -0.658 0.000 0.982 93 V HN 0.720 nan 8.190 nan 0.000 0.451 94 L N 4.596 125.715 121.223 -0.172 0.000 2.295 94 L HA 0.408 4.748 4.340 0.000 0.000 0.288 94 L C 0.194 177.047 176.870 -0.028 0.000 1.079 94 L CA -0.291 54.509 54.840 -0.067 0.000 0.830 94 L CB 1.105 43.152 42.059 -0.020 0.000 1.200 94 L HN 0.737 nan 8.230 nan 0.000 0.438 95 E N 4.069 124.271 120.200 0.004 0.000 2.014 95 E HA 0.182 4.532 4.350 0.000 0.000 0.275 95 E C -0.446 176.258 176.600 0.172 0.000 0.997 95 E CA -0.402 56.046 56.400 0.080 0.000 0.804 95 E CB 0.360 30.122 29.700 0.104 0.000 1.090 95 E HN 0.568 nan 8.360 nan 0.000 0.401 96 C N 2.996 122.421 119.300 0.209 0.000 2.976 96 C HA 0.187 4.647 4.460 0.000 0.000 0.274 96 C C 1.650 176.806 174.990 0.277 0.000 1.487 96 C CA 0.182 59.337 59.018 0.229 0.000 1.789 96 C CB -1.291 26.568 27.740 0.199 0.000 2.771 96 C HN 0.802 nan 8.230 nan 0.000 0.551 97 T N -2.320 112.445 114.554 0.351 0.000 2.978 97 T HA 0.308 4.659 4.350 0.000 0.000 0.262 97 T C 1.886 176.885 174.700 0.497 0.000 1.063 97 T CA 1.716 64.078 62.100 0.437 0.000 1.140 97 T CB -0.133 69.059 68.868 0.539 0.000 0.886 97 T HN 1.080 nan 8.240 nan 0.000 0.470 98 G N 0.777 109.792 108.800 0.359 0.000 2.268 98 G HA2 -0.242 3.719 3.960 0.000 0.000 0.240 98 G HA3 -0.242 3.719 3.960 0.000 0.000 0.240 98 G C 0.573 175.487 174.900 0.023 0.000 1.010 98 G CA 0.175 45.364 45.100 0.148 0.000 0.618 98 G HN 0.566 nan 8.290 nan 0.000 0.516 99 F N -0.050 119.973 119.950 0.122 0.000 2.693 99 F HA 0.482 5.015 4.527 0.009 0.000 0.303 99 F C 1.124 176.770 175.800 -0.256 0.000 1.097 99 F CA 0.038 57.999 58.000 -0.066 0.000 1.330 99 F CB 0.367 39.283 39.000 -0.139 0.000 1.067 99 F HN 0.222 nan 8.300 nan 0.000 0.565 100 Y N -0.889 119.543 120.300 0.221 0.000 2.696 100 Y HA 0.098 4.650 4.550 0.003 0.000 0.255 100 Y C 1.181 177.161 175.900 0.133 0.000 1.103 100 Y CA -0.755 57.446 58.100 0.169 0.000 1.126 100 Y CB -0.182 38.400 38.460 0.203 0.000 1.197 100 Y HN -0.095 nan 8.280 nan 0.000 0.574 101 T N -2.474 112.194 114.554 0.189 0.000 3.792 101 T HA 0.183 4.533 4.350 0.000 0.000 0.233 101 T C -0.388 174.379 174.700 0.111 0.000 0.860 101 T CA -0.010 62.175 62.100 0.142 0.000 0.915 101 T CB -0.512 68.407 68.868 0.086 0.000 1.216 101 T HN 0.282 nan 8.240 nan 0.000 0.664 102 D N -0.270 120.211 120.400 0.136 0.000 2.977 102 D HA 0.296 4.936 4.640 0.000 0.000 0.220 102 D C 0.861 177.233 176.300 0.120 0.000 1.267 102 D CA -0.797 53.266 54.000 0.104 0.000 0.884 102 D CB 1.815 42.661 40.800 0.076 0.000 1.667 102 D HN -0.019 nan 8.370 nan 0.000 0.536 103 K N 2.431 122.889 120.400 0.097 0.000 2.107 103 K HA -0.236 4.085 4.320 0.000 0.000 0.211 103 K C 0.770 177.429 176.600 0.097 0.000 1.049 103 K CA 2.243 58.586 56.287 0.094 0.000 0.927 103 K CB -0.139 32.405 32.500 0.073 0.000 0.714 103 K HN 0.428 nan 8.250 nan 0.000 0.452 104 D N -0.277 120.174 120.400 0.085 0.000 2.162 104 D HA -0.030 4.610 4.640 0.000 0.000 0.203 104 D C 1.660 178.019 176.300 0.099 0.000 0.967 104 D CA 1.030 55.076 54.000 0.078 0.000 0.840 104 D CB 0.054 40.888 40.800 0.057 0.000 0.972 104 D HN 0.284 nan 8.370 nan 0.000 0.482 105 K N 0.236 120.710 120.400 0.123 0.000 2.057 105 K HA 0.040 4.360 4.320 0.000 0.000 0.206 105 K C 1.909 178.678 176.600 0.283 0.000 1.050 105 K CA 0.968 57.365 56.287 0.183 0.000 0.935 105 K CB -0.004 32.591 32.500 0.157 0.000 0.715 105 K HN 0.004 nan 8.250 nan 0.000 0.439 106 A N 0.801 123.775 122.820 0.257 0.000 2.172 106 A HA -0.158 4.162 4.320 0.000 0.000 0.216 106 A C 1.887 179.570 177.584 0.166 0.000 1.154 106 A CA 1.005 53.188 52.037 0.243 0.000 0.701 106 A CB -0.251 18.894 19.000 0.242 0.000 0.789 106 A HN 0.192 nan 8.150 nan 0.000 0.465 107 Q N -0.096 119.780 119.800 0.127 0.000 2.291 107 Q HA 0.015 4.355 4.340 0.000 0.000 0.205 107 Q C 1.928 177.967 176.000 0.065 0.000 0.970 107 Q CA 1.373 57.233 55.803 0.095 0.000 0.876 107 Q CB -0.597 28.187 28.738 0.077 0.000 0.935 107 Q HN 0.608 nan 8.270 nan 0.000 0.455 108 A N -0.388 122.443 122.820 0.020 0.000 1.978 108 A HA -0.228 4.093 4.320 0.000 0.000 0.220 108 A C 1.661 179.183 177.584 -0.104 0.000 1.170 108 A CA 1.626 53.625 52.037 -0.065 0.000 0.636 108 A CB -0.786 18.158 19.000 -0.094 0.000 0.810 108 A HN 0.500 nan 8.150 nan 0.000 0.448 109 H N -0.260 118.842 119.070 0.054 0.000 2.389 109 H HA -0.059 4.496 4.556 -0.000 0.000 0.299 109 H C 2.059 177.496 175.328 0.182 0.000 1.081 109 H CA 1.553 57.706 56.048 0.176 0.000 1.345 109 H CB -0.164 29.713 29.762 0.192 0.000 1.393 109 H HN 0.408 nan 8.280 nan 0.000 0.520 110 I N 0.866 121.562 120.570 0.210 0.000 2.353 110 I HA -0.145 4.026 4.170 0.000 0.000 0.248 110 I C 2.062 178.240 176.117 0.101 0.000 1.119 110 I CA 0.835 62.220 61.300 0.141 0.000 1.417 110 I CB -0.843 37.216 38.000 0.099 0.000 1.078 110 I HN 0.214 nan 8.210 nan 0.000 0.421 111 E N 1.544 121.785 120.200 0.069 0.000 2.028 111 E HA -0.135 4.215 4.350 0.000 0.000 0.191 111 E C 2.319 178.931 176.600 0.020 0.000 0.988 111 E CA 1.432 57.850 56.400 0.031 0.000 0.799 111 E CB -0.232 29.471 29.700 0.006 0.000 0.755 111 E HN 0.448 nan 8.360 nan 0.000 0.447 112 A N -0.005 122.816 122.820 0.001 0.000 2.194 112 A HA -0.060 4.260 4.320 0.000 0.000 0.220 112 A C 1.792 179.418 177.584 0.069 0.000 1.162 112 A CA 1.539 53.547 52.037 -0.049 0.000 0.674 112 A CB -0.558 18.309 19.000 -0.221 0.000 0.789 112 A HN 0.445 nan 8.150 nan 0.000 0.470 113 G N -3.481 105.408 108.800 0.149 0.000 2.183 113 G HA2 0.263 4.223 3.960 0.000 0.000 0.168 113 G HA3 0.263 4.223 3.960 0.000 0.000 0.168 113 G C 0.230 175.236 174.900 0.177 0.000 1.008 113 G CA 0.123 45.314 45.100 0.151 0.000 0.677 113 G HN 1.471 nan 8.290 nan 0.000 0.498 114 A N 0.098 123.052 122.820 0.223 0.000 2.302 114 A HA 0.793 5.114 4.320 0.000 0.000 0.285 114 A C 1.232 178.847 177.584 0.051 0.000 1.105 114 A CA 0.675 52.765 52.037 0.088 0.000 0.816 114 A CB 0.629 19.634 19.000 0.007 0.000 1.067 114 A HN 0.254 nan 8.150 nan 0.000 0.489 115 K N 0.383 120.784 120.400 0.002 0.000 2.007 115 K HA -0.014 4.306 4.320 0.000 0.000 0.206 115 K C 0.132 176.737 176.600 0.009 0.000 1.047 115 K CA 1.238 57.528 56.287 0.005 0.000 0.937 115 K CB -0.069 32.423 32.500 -0.013 0.000 0.718 115 K HN 0.662 nan 8.250 nan 0.000 0.438 116 K N 0.374 120.766 120.400 -0.014 0.000 2.444 116 K HA 0.487 4.807 4.320 0.000 0.000 0.252 116 K C -1.294 175.292 176.600 -0.024 0.000 0.993 116 K CA -0.822 55.462 56.287 -0.004 0.000 0.847 116 K CB 2.921 35.417 32.500 -0.007 0.000 1.340 116 K HN -0.254 nan 8.250 nan 0.000 0.446 117 V N 2.109 122.026 119.914 0.005 0.000 2.577 117 V HA 0.297 4.417 4.120 0.000 0.000 0.303 117 V C -1.308 174.796 176.094 0.018 0.000 1.042 117 V CA -0.920 61.374 62.300 -0.009 0.000 0.872 117 V CB 1.639 33.497 31.823 0.059 0.000 0.998 117 V HN 0.540 nan 8.190 nan 0.000 0.423 118 L N 6.558 127.779 121.223 -0.004 0.000 2.280 118 L HA 0.643 4.983 4.340 0.000 0.000 0.287 118 L C -0.439 176.461 176.870 0.050 0.000 1.023 118 L CA 0.089 54.946 54.840 0.028 0.000 0.819 118 L CB 1.029 43.095 42.059 0.011 0.000 1.212 118 L HN 0.554 nan 8.230 nan 0.000 0.420 119 I N 4.084 124.709 120.570 0.092 0.000 2.325 119 I HA 0.201 4.371 4.170 0.000 0.000 0.291 119 I C 0.759 176.967 176.117 0.152 0.000 1.019 119 I CA -0.237 61.141 61.300 0.130 0.000 1.302 119 I CB 1.388 39.478 38.000 0.151 0.000 1.401 119 I HN 0.779 nan 8.210 nan 0.000 0.485 120 S N 5.371 121.175 115.700 0.174 0.000 3.456 120 S HA 0.655 5.126 4.470 0.000 0.000 0.229 120 S C 0.031 174.846 174.600 0.358 0.000 1.416 120 S CA -0.320 58.030 58.200 0.249 0.000 1.197 120 S CB -0.350 62.977 63.200 0.211 0.000 1.201 120 S HN 0.787 nan 8.310 nan 0.000 0.479 121 A N 1.028 124.016 122.820 0.281 0.000 2.549 121 A HA 0.701 5.021 4.320 0.000 0.000 0.291 121 A C -3.388 174.285 177.584 0.147 0.000 1.034 121 A CA -1.439 50.713 52.037 0.191 0.000 0.655 121 A CB 0.052 19.137 19.000 0.141 0.000 1.299 121 A HN 0.322 nan 8.150 nan 0.000 0.427 122 P HA 0.447 nan 4.420 nan 0.000 0.268 122 P C -0.412 176.934 177.300 0.077 0.000 1.204 122 P CA 0.489 63.636 63.100 0.079 0.000 0.768 122 P CB 1.015 32.744 31.700 0.047 0.000 0.842 123 A N 2.108 124.974 122.820 0.078 0.000 2.413 123 A HA 0.739 5.059 4.320 0.000 0.000 0.307 123 A C -0.090 177.531 177.584 0.062 0.000 1.087 123 A CA -0.420 51.664 52.037 0.077 0.000 0.750 123 A CB 0.978 20.037 19.000 0.099 0.000 1.296 123 A HN 0.522 nan 8.150 nan 0.000 0.423 124 T N -0.908 113.679 114.554 0.056 0.000 2.918 124 T HA 0.766 5.117 4.350 0.000 0.000 0.283 124 T C 0.636 175.365 174.700 0.049 0.000 1.001 124 T CA 0.351 62.478 62.100 0.045 0.000 1.041 124 T CB 1.167 70.055 68.868 0.034 0.000 1.028 124 T HN 2.680 nan 8.240 nan 0.000 0.511 125 G N 1.111 109.936 108.800 0.041 0.000 2.610 125 G HA2 -0.050 3.911 3.960 0.000 0.000 0.304 125 G HA3 -0.050 3.911 3.960 0.000 0.000 0.304 125 G C -0.851 174.074 174.900 0.041 0.000 1.309 125 G CA -0.291 44.833 45.100 0.041 0.000 0.906 125 G HN 1.023 nan 8.290 nan 0.000 0.521 126 D N 0.707 121.131 120.400 0.040 0.000 2.470 126 D HA 0.504 5.144 4.640 0.000 0.000 0.226 126 D C 0.217 176.543 176.300 0.043 0.000 1.196 126 D CA 0.147 54.169 54.000 0.037 0.000 0.979 126 D CB -0.525 40.295 40.800 0.033 0.000 1.059 126 D HN 0.996 nan 8.370 nan 0.000 0.515 127 L N -0.076 121.175 121.223 0.046 0.000 2.540 127 L HA 0.608 4.948 4.340 0.000 0.000 0.256 127 L C -0.506 176.395 176.870 0.052 0.000 1.001 127 L CA -1.198 53.673 54.840 0.053 0.000 0.843 127 L CB 0.897 42.994 42.059 0.064 0.000 1.436 127 L HN -0.210 nan 8.230 nan 0.000 0.410 128 K N -0.063 120.370 120.400 0.056 0.000 2.185 128 K HA 0.686 5.006 4.320 0.000 0.000 0.271 128 K C -0.651 175.988 176.600 0.065 0.000 1.013 128 K CA -0.324 55.997 56.287 0.055 0.000 0.943 128 K CB 1.056 33.591 32.500 0.058 0.000 0.998 128 K HN 0.742 nan 8.250 nan 0.000 0.468 129 T N 3.499 118.089 114.554 0.059 0.000 2.772 129 T HA 0.396 4.746 4.350 0.000 0.000 0.288 129 T C -0.564 174.178 174.700 0.070 0.000 0.994 129 T CA -0.631 61.510 62.100 0.070 0.000 0.951 129 T CB 0.365 69.269 68.868 0.060 0.000 0.933 129 T HN 0.223 nan 8.240 nan 0.000 0.447 130 I N 4.018 124.644 120.570 0.093 0.000 2.406 130 I HA 0.421 4.591 4.170 0.000 0.000 0.290 130 I C -0.218 175.971 176.117 0.119 0.000 0.999 130 I CA -1.097 60.262 61.300 0.098 0.000 1.124 130 I CB 1.694 39.770 38.000 0.125 0.000 1.289 130 I HN 0.296 nan 8.210 nan 0.000 0.441 131 V N 6.975 126.947 119.914 0.096 0.000 2.357 131 V HA 0.292 4.412 4.120 0.000 0.000 0.284 131 V C -0.001 176.173 176.094 0.135 0.000 1.018 131 V CA -0.813 61.559 62.300 0.119 0.000 0.841 131 V CB 1.421 33.286 31.823 0.069 0.000 0.991 131 V HN 0.496 nan 8.190 nan 0.000 0.437 132 F N 4.785 124.767 119.950 0.053 0.000 2.607 132 F HA 0.111 4.637 4.527 -0.001 0.000 0.374 132 F C 1.431 177.312 175.800 0.135 0.000 1.104 132 F CA 1.261 59.293 58.000 0.052 0.000 1.296 132 F CB -0.074 38.872 39.000 -0.090 0.000 1.085 132 F HN 0.822 nan 8.300 nan 0.000 0.584 133 N N 1.540 120.092 118.700 -0.246 0.000 2.900 133 N HA -0.256 4.485 4.740 0.000 0.000 0.240 133 N C 0.577 176.025 175.510 -0.102 0.000 0.953 133 N CA 1.159 54.143 53.050 -0.109 0.000 0.950 133 N CB -0.790 37.743 38.487 0.076 0.000 1.102 133 N HN 0.707 nan 8.380 nan 0.000 0.593 134 T N -1.037 113.452 114.554 -0.108 0.000 3.056 134 T HA 0.080 4.430 4.350 0.000 0.000 0.243 134 T C 1.010 175.606 174.700 -0.173 0.000 0.995 134 T CA 0.948 62.972 62.100 -0.127 0.000 1.091 134 T CB 0.159 68.973 68.868 -0.091 0.000 0.990 134 T HN 0.472 nan 8.240 nan 0.000 0.464 135 N N 0.986 119.578 118.700 -0.181 0.000 2.261 135 N HA -0.039 4.702 4.740 0.000 0.000 0.241 135 N C 0.897 176.277 175.510 -0.217 0.000 1.374 135 N CA -0.163 52.770 53.050 -0.195 0.000 0.802 135 N CB -0.780 37.648 38.487 -0.098 0.000 1.339 135 N HN 0.534 nan 8.380 nan 0.000 0.498 136 H N -0.456 118.442 119.070 -0.286 0.000 2.489 136 H HA -0.009 4.547 4.556 -0.000 0.000 0.293 136 H C 0.990 176.169 175.328 -0.247 0.000 1.066 136 H CA 1.010 56.865 56.048 -0.320 0.000 1.305 136 H CB 0.058 29.429 29.762 -0.652 0.000 1.386 136 H HN 0.163 nan 8.280 nan 0.000 0.551 137 Q N 1.180 120.588 119.800 -0.654 0.000 2.308 137 Q HA -0.124 4.217 4.340 0.000 0.000 0.209 137 Q C 1.622 177.573 176.000 -0.082 0.000 0.985 137 Q CA 1.404 57.008 55.803 -0.331 0.000 0.881 137 Q CB -0.021 28.498 28.738 -0.366 0.000 0.917 137 Q HN 0.675 nan 8.270 nan 0.000 0.443 138 E N -0.935 119.223 120.200 -0.070 0.000 2.502 138 E HA 0.030 4.381 4.350 0.000 0.000 0.194 138 E C -0.538 176.096 176.600 0.057 0.000 1.062 138 E CA -0.186 56.210 56.400 -0.006 0.000 0.867 138 E CB 0.197 29.885 29.700 -0.019 0.000 0.888 138 E HN 0.304 nan 8.360 nan 0.000 0.510 139 L N 1.766 123.066 121.223 0.127 0.000 2.313 139 L HA 0.068 4.408 4.340 0.000 0.000 0.282 139 L C 0.775 177.734 176.870 0.147 0.000 1.092 139 L CA -0.395 54.548 54.840 0.171 0.000 0.831 139 L CB 0.731 42.967 42.059 0.294 0.000 1.159 139 L HN 0.077 nan 8.230 nan 0.000 0.442 140 D N 0.495 120.945 120.400 0.083 0.000 2.366 140 D HA 0.130 4.770 4.640 0.000 0.000 0.205 140 D C 1.277 177.592 176.300 0.025 0.000 1.022 140 D CA 0.680 54.710 54.000 0.050 0.000 0.868 140 D CB 0.758 41.578 40.800 0.034 0.000 0.953 140 D HN 0.654 nan 8.370 nan 0.000 0.514 141 G N -0.073 108.743 108.800 0.026 0.000 2.316 141 G HA2 -0.301 3.659 3.960 0.000 0.000 0.203 141 G HA3 -0.301 3.659 3.960 0.000 0.000 0.203 141 G C 1.294 176.199 174.900 0.008 0.000 0.999 141 G CA 0.514 45.614 45.100 0.001 0.000 0.649 141 G HN 0.596 nan 8.290 nan 0.000 0.489 142 S N 0.568 116.279 115.700 0.017 0.000 2.461 142 S HA 0.224 4.695 4.470 0.000 0.000 0.228 142 S C 0.741 175.356 174.600 0.026 0.000 1.005 142 S CA 1.186 59.396 58.200 0.018 0.000 0.942 142 S CB 0.039 63.250 63.200 0.018 0.000 0.776 142 S HN 0.581 nan 8.310 nan 0.000 0.514 143 E N 2.140 122.361 120.200 0.035 0.000 2.442 143 E HA 0.237 4.587 4.350 0.000 0.000 0.262 143 E C 1.084 177.708 176.600 0.040 0.000 1.004 143 E CA 0.734 57.159 56.400 0.042 0.000 0.928 143 E CB 0.473 30.206 29.700 0.055 0.000 0.937 143 E HN 0.509 nan 8.360 nan 0.000 0.446 144 T N -2.111 112.470 114.554 0.044 0.000 2.975 144 T HA 0.273 4.623 4.350 0.000 0.000 0.261 144 T C 0.169 174.902 174.700 0.055 0.000 0.984 144 T CA -0.303 61.824 62.100 0.044 0.000 0.911 144 T CB 0.330 69.225 68.868 0.045 0.000 1.127 144 T HN 0.151 nan 8.240 nan 0.000 0.514 145 V N 1.627 121.579 119.914 0.062 0.000 2.623 145 V HA 0.729 4.849 4.120 0.000 0.000 0.304 145 V C -1.062 175.076 176.094 0.075 0.000 1.054 145 V CA -0.861 61.483 62.300 0.075 0.000 0.882 145 V CB 2.046 33.922 31.823 0.088 0.000 1.002 145 V HN 0.208 nan 8.190 nan 0.000 0.424 146 V N 2.628 122.589 119.914 0.078 0.000 2.760 146 V HA 0.593 4.714 4.120 0.000 0.000 0.309 146 V C -0.046 176.104 176.094 0.092 0.000 1.077 146 V CA -0.489 61.861 62.300 0.083 0.000 0.910 146 V CB 2.371 34.246 31.823 0.086 0.000 1.008 146 V HN 0.903 nan 8.190 nan 0.000 0.424 147 S N 2.521 118.279 115.700 0.097 0.000 2.554 147 S HA 0.541 5.011 4.470 0.000 0.000 0.278 147 S C 1.006 175.679 174.600 0.122 0.000 1.242 147 S CA 0.250 58.517 58.200 0.112 0.000 1.051 147 S CB 1.402 64.666 63.200 0.107 0.000 0.986 147 S HN 1.149 nan 8.310 nan 0.000 0.502 148 G N 2.502 111.391 108.800 0.147 0.000 3.371 148 G HA2 0.517 4.477 3.960 0.000 0.000 0.248 148 G HA3 0.517 4.477 3.960 0.000 0.000 0.248 148 G C 0.796 175.853 174.900 0.262 0.000 1.161 148 G CA 0.362 45.557 45.100 0.158 0.000 0.796 148 G HN 1.559 nan 8.290 nan 0.000 0.539 149 A N -0.244 122.706 122.820 0.217 0.000 5.949 149 A HA 0.044 4.364 4.320 0.000 0.000 0.275 149 A C 0.940 178.654 177.584 0.216 0.000 2.055 149 A CA 1.138 53.288 52.037 0.190 0.000 0.713 149 A CB -1.615 17.477 19.000 0.153 0.000 1.146 149 A HN 2.074 nan 8.150 nan 0.000 0.370 150 S N -2.055 113.688 115.700 0.071 0.000 2.715 150 S HA 0.556 5.026 4.470 0.000 0.000 0.307 150 S C 1.323 175.697 174.600 -0.378 0.000 1.119 150 S CA 0.368 58.435 58.200 -0.222 0.000 0.937 150 S CB 1.012 64.142 63.200 -0.117 0.000 1.150 150 S HN 2.380 nan 8.310 nan 0.000 0.521 151 C N 0.051 118.948 119.300 -0.672 0.000 2.432 151 C HA 0.023 4.483 4.460 0.000 0.000 0.277 151 C C 2.552 177.527 174.990 -0.026 0.000 1.249 151 C CA 1.379 60.248 59.018 -0.250 0.000 1.725 151 C CB -2.279 25.443 27.740 -0.030 0.000 2.028 151 C HN 0.902 nan 8.230 nan 0.000 0.477 152 T N 1.439 115.992 114.554 -0.001 0.000 2.788 152 T HA -0.112 4.238 4.350 0.000 0.000 0.268 152 T C 1.837 176.417 174.700 -0.201 0.000 1.044 152 T CA 2.262 64.260 62.100 -0.170 0.000 1.139 152 T CB -0.672 68.229 68.868 0.055 0.000 0.867 152 T HN 0.721 nan 8.240 nan 0.000 0.454 153 T N 2.421 116.922 114.554 -0.088 0.000 2.788 153 T HA -0.086 4.264 4.350 0.000 0.000 0.268 153 T C 1.927 176.598 174.700 -0.048 0.000 1.044 153 T CA 0.842 62.911 62.100 -0.052 0.000 1.139 153 T CB -0.297 68.570 68.868 -0.002 0.000 0.867 153 T HN 0.423 nan 8.240 nan 0.000 0.454 154 N N 1.167 119.865 118.700 -0.005 0.000 2.309 154 N HA -0.075 4.665 4.740 0.000 0.000 0.182 154 N C 2.190 177.671 175.510 -0.048 0.000 1.018 154 N CA 1.392 54.469 53.050 0.045 0.000 0.876 154 N CB -0.102 38.507 38.487 0.202 0.000 0.972 154 N HN 0.525 nan 8.380 nan 0.000 0.434 155 S N 0.436 115.994 115.700 -0.237 0.000 2.436 155 S HA -0.031 4.439 4.470 0.000 0.000 0.228 155 S C 1.892 176.372 174.600 -0.200 0.000 1.014 155 S CA 0.254 58.255 58.200 -0.333 0.000 0.950 155 S CB -0.127 62.432 63.200 -1.068 0.000 0.784 155 S HN 0.169 nan 8.310 nan 0.000 0.504 156 L N 1.604 122.712 121.223 -0.191 0.000 2.202 156 L HA 0.496 4.836 4.340 0.000 0.000 0.205 156 L C 2.587 179.384 176.870 -0.123 0.000 1.083 156 L CA 1.318 56.082 54.840 -0.127 0.000 0.790 156 L CB -1.143 40.852 42.059 -0.107 0.000 0.942 156 L HN 0.290 nan 8.230 nan 0.000 0.452 157 A N 1.100 123.846 122.820 -0.123 0.000 1.883 157 A HA -0.073 4.247 4.320 0.000 0.000 0.217 157 A C -0.089 177.367 177.584 -0.213 0.000 1.186 157 A CA 1.893 53.855 52.037 -0.125 0.000 0.624 157 A CB -2.143 16.806 19.000 -0.085 0.000 0.822 157 A HN 0.496 nan 8.150 nan 0.000 0.444 158 P HA -0.073 nan 4.420 nan 0.000 0.218 158 P C 1.570 178.475 177.300 -0.658 0.000 1.149 158 P CA 1.333 64.036 63.100 -0.661 0.000 0.817 158 P CB -0.207 30.738 31.700 -1.259 0.000 0.785 159 V N 0.961 120.612 119.914 -0.439 0.000 2.307 159 V HA -0.168 3.952 4.120 0.000 0.000 0.245 159 V C 2.843 178.913 176.094 -0.041 0.000 1.045 159 V CA 2.228 64.465 62.300 -0.105 0.000 1.024 159 V CB -1.735 30.148 31.823 0.100 0.000 0.651 159 V HN 0.092 nan 8.190 nan 0.000 0.449 160 A N -0.020 122.763 122.820 -0.061 0.000 1.969 160 A HA -0.228 4.092 4.320 0.000 0.000 0.218 160 A C 2.299 179.862 177.584 -0.035 0.000 1.169 160 A CA 2.059 54.079 52.037 -0.028 0.000 0.635 160 A CB -0.427 18.552 19.000 -0.035 0.000 0.810 160 A HN 0.545 nan 8.150 nan 0.000 0.445 161 K N -0.376 119.974 120.400 -0.083 0.000 2.097 161 K HA -0.043 4.277 4.320 0.000 0.000 0.205 161 K C 1.710 178.278 176.600 -0.053 0.000 1.050 161 K CA 1.413 57.654 56.287 -0.077 0.000 0.938 161 K CB -0.222 32.211 32.500 -0.111 0.000 0.718 161 K HN 0.173 nan 8.250 nan 0.000 0.442 162 V N 1.592 121.475 119.914 -0.051 0.000 2.270 162 V HA -0.246 3.875 4.120 0.000 0.000 0.245 162 V C 2.306 178.438 176.094 0.062 0.000 1.043 162 V CA 1.657 63.954 62.300 -0.006 0.000 1.014 162 V CB -0.368 31.471 31.823 0.027 0.000 0.645 162 V HN 0.337 nan 8.190 nan 0.000 0.447 163 L N 0.331 121.626 121.223 0.121 0.000 2.021 163 L HA -0.275 4.065 4.340 0.000 0.000 0.215 163 L C 2.467 179.444 176.870 0.178 0.000 1.074 163 L CA 2.379 57.356 54.840 0.229 0.000 0.760 163 L CB -0.729 41.411 42.059 0.136 0.000 0.889 163 L HN 0.469 nan 8.230 nan 0.000 0.433 164 N N -0.221 118.521 118.700 0.070 0.000 2.080 164 N HA -0.191 4.550 4.740 0.000 0.000 0.189 164 N C 1.506 177.019 175.510 0.005 0.000 1.036 164 N CA 1.594 54.667 53.050 0.039 0.000 0.846 164 N CB -0.068 38.424 38.487 0.007 0.000 1.015 164 N HN 0.154 nan 8.380 nan 0.000 0.423 165 D N -0.117 120.266 120.400 -0.030 0.000 2.123 165 D HA -0.113 4.527 4.640 0.000 0.000 0.196 165 D C 0.955 177.176 176.300 -0.132 0.000 0.992 165 D CA 1.143 55.101 54.000 -0.071 0.000 0.833 165 D CB -0.271 40.483 40.800 -0.077 0.000 0.954 165 D HN 0.397 nan 8.370 nan 0.000 0.455 166 D N -1.604 118.668 120.400 -0.213 0.000 2.277 166 D HA 0.048 4.688 4.640 0.000 0.000 0.209 166 D C 1.278 177.186 176.300 -0.653 0.000 0.970 166 D CA 0.428 54.124 54.000 -0.506 0.000 0.874 166 D CB 0.039 40.375 40.800 -0.774 0.000 0.982 166 D HN 0.224 nan 8.370 nan 0.000 0.504 167 F N -0.277 119.664 119.950 -0.016 0.000 2.752 167 F HA 0.382 4.909 4.527 0.000 0.000 0.310 167 F C 1.038 176.832 175.800 -0.009 0.000 1.097 167 F CA 0.161 58.155 58.000 -0.010 0.000 1.238 167 F CB 0.561 39.558 39.000 -0.004 0.000 1.061 167 F HN -0.113 nan 8.300 nan 0.000 0.591 168 G N 2.299 111.178 108.800 0.132 0.000 3.396 168 G HA2 -0.164 3.796 3.960 0.000 0.000 0.682 168 G HA3 -0.164 3.796 3.960 0.000 0.000 0.682 168 G C -1.088 173.863 174.900 0.085 0.000 0.924 168 G CA -0.818 44.328 45.100 0.076 0.000 0.770 168 G HN 0.223 nan 8.290 nan 0.000 0.484 169 L N 4.308 125.566 121.223 0.057 0.000 2.278 169 L HA 0.585 4.925 4.340 0.000 0.000 0.287 169 L C 1.307 178.193 176.870 0.026 0.000 1.072 169 L CA -0.060 54.806 54.840 0.043 0.000 0.819 169 L CB 1.436 43.514 42.059 0.032 0.000 1.176 169 L HN 0.467 nan 8.230 nan 0.000 0.435 170 V N 3.908 123.835 119.914 0.023 0.000 2.273 170 V HA 0.049 4.170 4.120 0.000 0.000 0.242 170 V C 0.634 176.732 176.094 0.008 0.000 1.035 170 V CA 1.436 63.744 62.300 0.014 0.000 1.013 170 V CB -0.618 31.212 31.823 0.012 0.000 0.652 170 V HN 0.940 nan 8.190 nan 0.000 0.452 171 E N -1.196 119.007 120.200 0.006 0.000 2.416 171 E HA 0.584 4.934 4.350 0.000 0.000 0.280 171 E C -0.743 175.857 176.600 -0.000 0.000 1.055 171 E CA -0.459 55.942 56.400 0.002 0.000 0.825 171 E CB 1.877 31.577 29.700 -0.000 0.000 1.312 171 E HN 0.237 nan 8.360 nan 0.000 0.452 172 G N 0.816 109.614 108.800 -0.002 0.000 2.720 172 G HA2 0.556 4.517 3.960 0.000 0.000 0.295 172 G HA3 0.556 4.517 3.960 0.000 0.000 0.295 172 G C -1.541 173.355 174.900 -0.007 0.000 1.437 172 G CA -0.810 44.287 45.100 -0.005 0.000 0.886 172 G HN 0.365 nan 8.290 nan 0.000 0.509 173 L N 1.313 122.531 121.223 -0.009 0.000 2.323 173 L HA 0.818 5.158 4.340 0.000 0.000 0.265 173 L C -0.006 176.856 176.870 -0.013 0.000 1.012 173 L CA -1.007 53.827 54.840 -0.010 0.000 0.820 173 L CB 2.521 44.574 42.059 -0.010 0.000 1.334 173 L HN 0.634 nan 8.230 nan 0.000 0.427 174 M N 0.887 120.479 119.600 -0.012 0.000 2.484 174 M HA 0.547 5.027 4.480 0.000 0.000 0.289 174 M C -1.858 174.436 176.300 -0.010 0.000 1.206 174 M CA -0.117 55.174 55.300 -0.014 0.000 0.892 174 M CB 2.576 35.167 32.600 -0.014 0.000 1.712 174 M HN 0.507 nan 8.290 nan 0.000 0.462 175 T N 2.151 116.699 114.554 -0.011 0.000 2.841 175 T HA 0.386 4.736 4.350 0.000 0.000 0.285 175 T C -0.847 173.862 174.700 0.016 0.000 0.991 175 T CA -0.316 61.785 62.100 0.001 0.000 0.966 175 T CB 1.595 70.459 68.868 -0.007 0.000 0.962 175 T HN 0.713 nan 8.240 nan 0.000 0.438 176 T N 3.539 118.129 114.554 0.060 0.000 2.744 176 T HA 0.533 4.883 4.350 0.000 0.000 0.291 176 T C -0.234 174.538 174.700 0.120 0.000 0.957 176 T CA -0.625 61.551 62.100 0.126 0.000 1.002 176 T CB -0.298 68.729 68.868 0.265 0.000 0.919 176 T HN 0.325 nan 8.240 nan 0.000 0.468 177 I N 6.968 127.581 120.570 0.071 0.000 2.291 177 I HA 0.315 4.486 4.170 0.000 0.000 0.292 177 I C 0.430 176.596 176.117 0.081 0.000 1.064 177 I CA -0.290 61.046 61.300 0.060 0.000 1.269 177 I CB 0.245 38.247 38.000 0.003 0.000 1.418 177 I HN 0.577 nan 8.210 nan 0.000 0.485 178 H N 5.747 124.820 119.070 0.005 0.000 2.600 178 H HA 0.707 5.267 4.556 0.007 0.000 0.357 178 H C -0.657 174.656 175.328 -0.025 0.000 1.106 178 H CA -0.937 55.098 56.048 -0.021 0.000 1.193 178 H CB 1.982 31.759 29.762 0.025 0.000 1.594 178 H HN 0.625 nan 8.280 nan 0.000 0.526 179 A N 4.161 126.969 122.820 -0.020 0.000 2.466 179 A HA 0.204 4.524 4.320 0.000 0.000 0.238 179 A C -0.498 177.188 177.584 0.170 0.000 1.074 179 A CA -0.227 51.800 52.037 -0.018 0.000 0.774 179 A CB -0.451 18.416 19.000 -0.222 0.000 1.015 179 A HN 0.656 nan 8.150 nan 0.000 0.498 180 Y N 0.598 120.967 120.300 0.115 0.000 2.397 180 Y HA 0.519 5.068 4.550 -0.001 0.000 0.335 180 Y C 0.636 176.592 175.900 0.095 0.000 1.213 180 Y CA -0.316 57.840 58.100 0.093 0.000 1.391 180 Y CB 0.032 38.524 38.460 0.052 0.000 1.293 180 Y HN 0.743 nan 8.280 nan 0.000 0.557 181 T N -1.191 113.539 114.554 0.293 0.000 2.926 181 T HA 0.542 4.892 4.350 0.000 0.000 0.289 181 T C 0.957 175.790 174.700 0.221 0.000 1.054 181 T CA -0.555 61.666 62.100 0.202 0.000 1.015 181 T CB 1.336 70.291 68.868 0.147 0.000 1.167 181 T HN 0.918 nan 8.240 nan 0.000 0.526 182 G N -0.553 108.350 108.800 0.171 0.000 2.679 182 G HA2 -0.020 3.940 3.960 0.000 0.000 0.212 182 G HA3 -0.020 3.940 3.960 0.000 0.000 0.212 182 G C 0.858 175.844 174.900 0.143 0.000 1.137 182 G CA 0.683 45.879 45.100 0.160 0.000 0.787 182 G HN 0.922 nan 8.290 nan 0.000 0.534 183 D N -0.668 119.819 120.400 0.145 0.000 2.355 183 D HA 0.027 4.667 4.640 0.000 0.000 0.218 183 D C 1.289 177.713 176.300 0.206 0.000 1.004 183 D CA 0.122 54.219 54.000 0.162 0.000 0.880 183 D CB 0.121 41.009 40.800 0.147 0.000 0.911 183 D HN 0.330 nan 8.370 nan 0.000 0.528 184 Q N 0.090 119.981 119.800 0.152 0.000 2.260 184 Q HA 0.286 4.626 4.340 0.000 0.000 0.238 184 Q C -0.564 175.490 176.000 0.089 0.000 0.948 184 Q CA -0.819 55.050 55.803 0.109 0.000 0.895 184 Q CB 0.965 29.741 28.738 0.065 0.000 1.218 184 Q HN 0.135 nan 8.270 nan 0.000 0.470 185 N N 0.257 118.994 118.700 0.062 0.000 2.518 185 N HA 0.105 4.846 4.740 0.000 0.000 0.283 185 N C 0.405 175.897 175.510 -0.031 0.000 1.119 185 N CA 0.018 53.089 53.050 0.036 0.000 0.983 185 N CB 1.346 39.863 38.487 0.050 0.000 1.139 185 N HN 0.517 nan 8.380 nan 0.000 0.465 186 T N 0.616 115.153 114.554 -0.028 0.000 2.674 186 T HA -0.091 4.259 4.350 0.000 0.000 0.265 186 T C 0.620 175.288 174.700 -0.054 0.000 1.039 186 T CA 1.320 63.386 62.100 -0.056 0.000 1.150 186 T CB 0.056 68.910 68.868 -0.024 0.000 0.864 186 T HN 0.421 nan 8.240 nan 0.000 0.427 187 Q N 1.053 120.837 119.800 -0.026 0.000 2.399 187 Q HA 0.298 4.638 4.340 0.000 0.000 0.276 187 Q C -1.219 174.774 176.000 -0.011 0.000 1.098 187 Q CA -0.727 55.063 55.803 -0.022 0.000 0.827 187 Q CB 1.113 29.843 28.738 -0.013 0.000 1.386 187 Q HN 0.213 nan 8.270 nan 0.000 0.443 188 D N 1.456 121.849 120.400 -0.012 0.000 2.536 188 D HA 0.232 4.872 4.640 0.000 0.000 0.260 188 D C -0.609 175.696 176.300 0.008 0.000 1.270 188 D CA 0.748 54.746 54.000 -0.003 0.000 0.934 188 D CB 0.095 40.892 40.800 -0.005 0.000 1.129 188 D HN 0.524 nan 8.370 nan 0.000 0.533 189 A N 3.719 126.552 122.820 0.021 0.000 2.594 189 A HA 0.659 4.979 4.320 0.000 0.000 0.291 189 A C -2.704 174.908 177.584 0.047 0.000 1.105 189 A CA -1.550 50.504 52.037 0.028 0.000 0.694 189 A CB 1.149 20.164 19.000 0.026 0.000 1.291 189 A HN 0.199 nan 8.150 nan 0.000 0.410 190 P HA 0.008 nan 4.420 nan 0.000 0.264 190 P C -0.744 176.608 177.300 0.086 0.000 1.173 190 P CA 0.710 63.842 63.100 0.053 0.000 0.761 190 P CB 0.117 31.834 31.700 0.028 0.000 0.794 191 H N 2.816 121.889 119.070 0.004 0.000 2.529 191 H HA 0.259 4.809 4.556 -0.009 0.000 0.348 191 H C 1.148 176.481 175.328 0.009 0.000 1.152 191 H CA -0.789 55.263 56.048 0.007 0.000 1.202 191 H CB 1.285 31.048 29.762 0.001 0.000 1.562 191 H HN 0.323 nan 8.280 nan 0.000 0.515 192 R N 2.182 122.265 120.500 -0.695 0.000 2.159 192 R HA -0.081 4.260 4.340 0.000 0.000 0.237 192 R C 0.600 176.803 176.300 -0.162 0.000 1.131 192 R CA 1.433 57.314 56.100 -0.364 0.000 0.982 192 R CB 0.246 30.334 30.300 -0.353 0.000 0.868 192 R HN 0.524 nan 8.270 nan 0.000 0.453 193 K N -1.449 118.933 120.400 -0.031 0.000 2.478 193 K HA 0.158 4.478 4.320 0.000 0.000 0.205 193 K C 0.217 176.913 176.600 0.160 0.000 1.033 193 K CA 0.464 56.815 56.287 0.107 0.000 1.091 193 K CB 1.448 34.034 32.500 0.143 0.000 0.844 193 K HN 0.356 nan 8.250 nan 0.000 0.507 194 G N 2.262 111.172 108.800 0.182 0.000 2.155 194 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 194 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 194 G C -0.248 174.708 174.900 0.094 0.000 0.983 194 G CA 0.361 45.530 45.100 0.116 0.000 0.676 194 G HN 0.439 nan 8.290 nan 0.000 0.528 195 D N 0.278 120.747 120.400 0.115 0.000 2.342 195 D HA 0.273 4.913 4.640 0.000 0.000 0.260 195 D C 1.493 177.735 176.300 -0.096 0.000 1.278 195 D CA -0.141 53.812 54.000 -0.079 0.000 0.910 195 D CB 0.516 41.131 40.800 -0.309 0.000 1.079 195 D HN 0.270 nan 8.370 nan 0.000 0.496 196 K N 2.370 122.741 120.400 -0.048 0.000 2.360 196 K HA -0.054 4.266 4.320 0.000 0.000 0.201 196 K C 1.810 178.376 176.600 -0.057 0.000 1.046 196 K CA 0.936 57.203 56.287 -0.034 0.000 0.945 196 K CB 0.371 32.860 32.500 -0.019 0.000 0.750 196 K HN 0.329 nan 8.250 nan 0.000 0.464 197 R N -0.841 119.603 120.500 -0.093 0.000 2.123 197 R HA 0.152 4.492 4.340 0.000 0.000 0.209 197 R C 1.895 178.119 176.300 -0.126 0.000 1.078 197 R CA 0.391 56.437 56.100 -0.090 0.000 1.028 197 R CB 0.075 30.330 30.300 -0.075 0.000 0.939 197 R HN -0.015 nan 8.270 nan 0.000 0.463 198 R N 0.684 121.046 120.500 -0.230 0.000 2.293 198 R HA 0.003 4.344 4.340 0.000 0.000 0.219 198 R C 1.917 178.100 176.300 -0.195 0.000 1.091 198 R CA 0.854 56.779 56.100 -0.292 0.000 1.004 198 R CB -0.090 29.855 30.300 -0.592 0.000 0.865 198 R HN 0.178 nan 8.270 nan 0.000 0.469 199 A N 1.025 123.766 122.820 -0.131 0.000 2.015 199 A HA -0.052 4.268 4.320 0.000 0.000 0.219 199 A C 0.815 178.401 177.584 0.004 0.000 1.163 199 A CA 0.763 52.808 52.037 0.013 0.000 0.646 199 A CB 0.015 19.032 19.000 0.028 0.000 0.806 199 A HN 0.021 nan 8.150 nan 0.000 0.448 200 R N -0.492 119.990 120.500 -0.029 0.000 2.560 200 R HA 0.473 4.813 4.340 0.000 0.000 0.270 200 R C 0.315 176.590 176.300 -0.041 0.000 1.074 200 R CA 0.099 56.182 56.100 -0.029 0.000 1.140 200 R CB -0.177 30.103 30.300 -0.033 0.000 1.073 200 R HN 0.220 nan 8.270 nan 0.000 0.527 201 A N 1.773 124.566 122.820 -0.045 0.000 2.532 201 A HA 0.137 4.457 4.320 0.000 0.000 0.269 201 A C 1.475 178.990 177.584 -0.114 0.000 1.079 201 A CA 0.787 52.780 52.037 -0.073 0.000 0.800 201 A CB -0.386 18.578 19.000 -0.061 0.000 1.000 201 A HN 0.821 nan 8.150 nan 0.000 0.522 202 A N 3.295 126.006 122.820 -0.182 0.000 1.908 202 A HA 0.086 4.406 4.320 0.000 0.000 0.218 202 A C 2.064 179.429 177.584 -0.365 0.000 1.181 202 A CA 2.037 53.903 52.037 -0.285 0.000 0.627 202 A CB -0.435 18.294 19.000 -0.451 0.000 0.818 202 A HN 1.809 nan 8.150 nan 0.000 0.445 203 A N -1.327 121.250 122.820 -0.406 0.000 2.379 203 A HA 0.322 4.642 4.320 0.000 0.000 0.236 203 A C 0.935 178.470 177.584 -0.082 0.000 1.272 203 A CA 0.266 52.147 52.037 -0.260 0.000 0.886 203 A CB 0.046 18.895 19.000 -0.253 0.000 0.962 203 A HN 0.345 nan 8.150 nan 0.000 0.504 204 E N -0.299 119.857 120.200 -0.073 0.000 2.714 204 E HA 0.161 4.511 4.350 0.000 0.000 0.219 204 E C -1.050 175.540 176.600 -0.018 0.000 0.979 204 E CA 0.003 56.383 56.400 -0.033 0.000 1.092 204 E CB 0.180 29.858 29.700 -0.037 0.000 1.049 204 E HN 0.657 nan 8.360 nan 0.000 0.487 205 N N 0.068 118.759 118.700 -0.014 0.000 2.331 205 N HA 0.387 5.128 4.740 0.000 0.000 0.280 205 N C -0.973 174.545 175.510 0.014 0.000 1.155 205 N CA -0.556 52.492 53.050 -0.004 0.000 0.822 205 N CB 2.238 40.715 38.487 -0.016 0.000 1.619 205 N HN -0.136 nan 8.380 nan 0.000 0.476 206 I N 2.032 122.611 120.570 0.015 0.000 2.379 206 I HA 0.254 4.424 4.170 0.000 0.000 0.290 206 I C -0.472 175.650 176.117 0.008 0.000 1.063 206 I CA 0.125 61.437 61.300 0.020 0.000 1.351 206 I CB 0.189 38.199 38.000 0.017 0.000 1.410 206 I HN 0.331 nan 8.210 nan 0.000 0.505 207 I N 9.134 129.710 120.570 0.010 0.000 2.420 207 I HA 0.313 4.483 4.170 0.000 0.000 0.282 207 I C -2.313 173.797 176.117 -0.013 0.000 1.019 207 I CA -2.011 59.285 61.300 -0.008 0.000 1.130 207 I CB 1.395 39.386 38.000 -0.016 0.000 1.262 207 I HN 0.257 nan 8.210 nan 0.000 0.454 208 P HA 0.204 nan 4.420 nan 0.000 0.269 208 P C -0.847 176.432 177.300 -0.036 0.000 1.209 208 P CA -0.037 63.051 63.100 -0.020 0.000 0.776 208 P CB 0.627 32.315 31.700 -0.019 0.000 0.876 209 N N -0.686 117.991 118.700 -0.039 0.000 3.261 209 N HA 0.380 5.120 4.740 0.000 0.000 0.248 209 N C -1.325 174.154 175.510 -0.052 0.000 1.498 209 N CA -0.507 52.510 53.050 -0.056 0.000 0.884 209 N CB 0.840 39.280 38.487 -0.079 0.000 1.428 209 N HN 0.329 nan 8.380 nan 0.000 0.517 210 S N -1.038 114.626 115.700 -0.059 0.000 2.693 210 S HA 0.713 5.183 4.470 0.000 0.000 0.276 210 S C -0.405 174.161 174.600 -0.056 0.000 1.192 210 S CA -0.377 57.795 58.200 -0.047 0.000 0.994 210 S CB 1.579 64.755 63.200 -0.041 0.000 1.012 210 S HN 0.506 nan 8.310 nan 0.000 0.550 211 T N -0.430 114.102 114.554 -0.036 0.000 2.893 211 T HA 0.569 4.920 4.350 0.000 0.000 0.293 211 T C 1.288 175.976 174.700 -0.019 0.000 1.027 211 T CA -0.063 62.020 62.100 -0.029 0.000 0.988 211 T CB 0.911 69.778 68.868 -0.002 0.000 1.043 211 T HN 0.828 nan 8.240 nan 0.000 0.461 212 G N 2.293 111.082 108.800 -0.019 0.000 2.446 212 G HA2 -0.123 3.838 3.960 0.000 0.000 0.217 212 G HA3 -0.123 3.838 3.960 0.000 0.000 0.217 212 G C 1.812 176.707 174.900 -0.008 0.000 1.168 212 G CA 1.127 46.220 45.100 -0.012 0.000 0.771 212 G HN 1.037 nan 8.290 nan 0.000 0.551 213 A N 1.154 123.968 122.820 -0.009 0.000 1.997 213 A HA 0.084 4.404 4.320 0.000 0.000 0.221 213 A C 2.794 180.370 177.584 -0.013 0.000 1.172 213 A CA 2.469 54.496 52.037 -0.015 0.000 0.645 213 A CB -0.753 18.230 19.000 -0.027 0.000 0.813 213 A HN 0.908 nan 8.150 nan 0.000 0.454 214 A N -0.883 121.931 122.820 -0.010 0.000 1.865 214 A HA -0.143 4.177 4.320 0.000 0.000 0.217 214 A C 2.102 179.681 177.584 -0.007 0.000 1.191 214 A CA 2.220 54.251 52.037 -0.009 0.000 0.623 214 A CB -0.283 18.712 19.000 -0.009 0.000 0.826 214 A HN 0.382 nan 8.150 nan 0.000 0.444 215 K N -0.752 119.646 120.400 -0.005 0.000 2.214 215 K HA 0.355 4.675 4.320 0.000 0.000 0.201 215 K C 1.867 178.468 176.600 0.002 0.000 1.049 215 K CA 0.999 57.285 56.287 -0.001 0.000 0.978 215 K CB -0.822 31.678 32.500 -0.000 0.000 0.842 215 K HN 0.324 nan 8.250 nan 0.000 0.474 216 A N 0.716 123.539 122.820 0.004 0.000 2.264 216 A HA -0.047 4.273 4.320 0.000 0.000 0.207 216 A C 1.820 179.408 177.584 0.007 0.000 1.196 216 A CA 0.668 52.711 52.037 0.011 0.000 0.778 216 A CB -0.702 18.309 19.000 0.018 0.000 0.779 216 A HN 0.252 nan 8.150 nan 0.000 0.483 217 I N -0.968 119.600 120.570 -0.002 0.000 2.494 217 I HA 0.100 4.270 4.170 0.000 0.000 0.250 217 I C 2.182 178.293 176.117 -0.009 0.000 1.112 217 I CA 1.458 62.752 61.300 -0.009 0.000 1.438 217 I CB -0.463 37.527 38.000 -0.018 0.000 1.111 217 I HN 0.185 nan 8.210 nan 0.000 0.431 218 G N 0.238 109.034 108.800 -0.006 0.000 2.535 218 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 218 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 218 G C 1.670 176.569 174.900 -0.003 0.000 1.122 218 G CA 0.545 45.641 45.100 -0.006 0.000 0.769 218 G HN 0.365 nan 8.290 nan 0.000 0.549 219 K N -0.488 119.914 120.400 0.003 0.000 2.243 219 K HA 0.135 4.456 4.320 0.000 0.000 0.201 219 K C 2.231 178.835 176.600 0.005 0.000 1.051 219 K CA 0.344 56.636 56.287 0.008 0.000 0.970 219 K CB 0.259 32.770 32.500 0.018 0.000 0.755 219 K HN 0.246 nan 8.250 nan 0.000 0.465 220 V N 0.856 120.769 119.914 -0.000 0.000 2.672 220 V HA 0.065 4.185 4.120 0.000 0.000 0.242 220 V C 0.897 176.976 176.094 -0.025 0.000 1.059 220 V CA 0.756 63.051 62.300 -0.008 0.000 1.081 220 V CB 0.208 32.027 31.823 -0.006 0.000 0.752 220 V HN 0.137 nan 8.190 nan 0.000 0.472 221 I N 1.200 121.754 120.570 -0.025 0.000 2.555 221 I HA 0.251 4.421 4.170 0.000 0.000 0.275 221 I C -1.972 174.131 176.117 -0.022 0.000 1.082 221 I CA -1.568 59.713 61.300 -0.032 0.000 1.167 221 I CB 1.745 39.723 38.000 -0.038 0.000 1.312 221 I HN 0.110 nan 8.210 nan 0.000 0.493 222 P HA -0.205 nan 4.420 nan 0.000 0.218 222 P C 1.281 178.573 177.300 -0.013 0.000 1.148 222 P CA 1.182 64.274 63.100 -0.014 0.000 0.822 222 P CB 0.104 31.796 31.700 -0.013 0.000 0.784 223 E N 0.569 120.759 120.200 -0.017 0.000 2.478 223 E HA -0.111 4.239 4.350 0.000 0.000 0.198 223 E C 1.437 178.030 176.600 -0.011 0.000 1.046 223 E CA 0.833 57.224 56.400 -0.015 0.000 0.870 223 E CB -0.792 28.897 29.700 -0.018 0.000 0.818 223 E HN 0.436 nan 8.360 nan 0.000 0.527 224 I N -1.793 118.770 120.570 -0.012 0.000 4.009 224 I HA 0.308 4.478 4.170 0.000 0.000 0.331 224 I C -0.028 176.085 176.117 -0.007 0.000 1.462 224 I CA -0.808 60.487 61.300 -0.009 0.000 1.117 224 I CB 0.225 38.220 38.000 -0.009 0.000 1.091 224 I HN -0.344 nan 8.210 nan 0.000 0.410 225 D N 2.849 123.244 120.400 -0.007 0.000 2.583 225 D HA 0.147 4.787 4.640 0.000 0.000 0.232 225 D C 1.576 177.874 176.300 -0.004 0.000 1.128 225 D CA 2.106 56.103 54.000 -0.005 0.000 0.859 225 D CB 0.786 41.584 40.800 -0.004 0.000 1.169 225 D HN 0.605 nan 8.370 nan 0.000 0.481 226 G N 3.522 112.320 108.800 -0.003 0.000 2.168 226 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 226 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 226 G C 1.055 175.953 174.900 -0.003 0.000 0.977 226 G CA 0.793 45.891 45.100 -0.003 0.000 0.659 226 G HN 0.598 nan 8.290 nan 0.000 0.533 227 K N -0.959 119.439 120.400 -0.004 0.000 2.360 227 K HA 0.414 4.734 4.320 0.000 0.000 0.196 227 K C 0.879 177.476 176.600 -0.004 0.000 1.049 227 K CA 0.177 56.463 56.287 -0.003 0.000 1.049 227 K CB 0.484 32.983 32.500 -0.001 0.000 0.881 227 K HN 0.406 nan 8.250 nan 0.000 0.542 228 L N 0.311 121.531 121.223 -0.006 0.000 2.319 228 L HA 0.491 4.831 4.340 0.000 0.000 0.267 228 L C -0.856 176.009 176.870 -0.008 0.000 1.011 228 L CA -0.990 53.846 54.840 -0.007 0.000 0.818 228 L CB 1.606 43.659 42.059 -0.010 0.000 1.316 228 L HN -0.124 nan 8.230 nan 0.000 0.432 229 D N -0.701 119.694 120.400 -0.008 0.000 2.710 229 D HA 0.740 5.381 4.640 0.000 0.000 0.276 229 D C -0.894 175.400 176.300 -0.009 0.000 1.267 229 D CA 0.431 54.426 54.000 -0.008 0.000 0.772 229 D CB 2.311 43.106 40.800 -0.007 0.000 1.299 229 D HN 0.830 nan 8.370 nan 0.000 0.421 230 G N -1.162 107.633 108.800 -0.009 0.000 2.327 230 G HA2 0.591 4.551 3.960 0.000 0.000 0.291 230 G HA3 0.591 4.551 3.960 0.000 0.000 0.291 230 G C -0.705 174.191 174.900 -0.008 0.000 1.290 230 G CA 0.071 45.166 45.100 -0.008 0.000 0.857 230 G HN 0.873 nan 8.290 nan 0.000 0.520 231 G N -1.495 107.302 108.800 -0.005 0.000 3.058 231 G HA2 1.000 4.960 3.960 0.000 0.000 0.282 231 G HA3 1.000 4.960 3.960 0.000 0.000 0.282 231 G C -0.667 174.236 174.900 0.005 0.000 1.248 231 G CA 0.501 45.597 45.100 -0.007 0.000 0.822 231 G HN 2.013 nan 8.290 nan 0.000 0.579 232 A N -0.991 121.827 122.820 -0.005 0.000 2.423 232 A HA 0.802 5.123 4.320 0.000 0.000 0.304 232 A C -1.158 176.431 177.584 0.008 0.000 1.104 232 A CA -0.542 51.500 52.037 0.010 0.000 0.757 232 A CB 1.943 20.917 19.000 -0.043 0.000 1.313 232 A HN 0.329 nan 8.150 nan 0.000 0.423 233 Q N 1.720 121.541 119.800 0.035 0.000 2.394 233 Q HA 0.293 4.633 4.340 0.000 0.000 0.261 233 Q C -0.947 175.090 176.000 0.061 0.000 1.023 233 Q CA -0.648 55.174 55.803 0.032 0.000 0.720 233 Q CB 1.580 30.335 28.738 0.029 0.000 1.241 233 Q HN 0.612 nan 8.270 nan 0.000 0.483 234 R N 1.246 121.772 120.500 0.044 0.000 2.401 234 R HA 0.320 4.660 4.340 0.000 0.000 0.299 234 R C 0.379 176.743 176.300 0.106 0.000 1.064 234 R CA -0.078 56.074 56.100 0.087 0.000 1.000 234 R CB 0.128 30.462 30.300 0.057 0.000 0.973 234 R HN 0.450 nan 8.270 nan 0.000 0.438 235 V N 0.425 120.428 119.914 0.149 0.000 3.040 235 V HA 0.571 4.692 4.120 0.000 0.000 0.312 235 V C -2.521 173.706 176.094 0.222 0.000 1.115 235 V CA -2.677 59.706 62.300 0.138 0.000 0.998 235 V CB 2.619 34.498 31.823 0.094 0.000 1.042 235 V HN 0.433 nan 8.190 nan 0.000 0.433 236 P HA 0.270 nan 4.420 nan 0.000 0.231 236 P C -0.366 177.088 177.300 0.256 0.000 1.756 236 P CA 0.232 63.509 63.100 0.295 0.000 0.990 236 P CB -0.243 31.545 31.700 0.147 0.000 1.973 237 V N -2.486 117.521 119.914 0.156 0.000 2.823 237 V HA 0.821 4.941 4.120 0.000 0.000 0.312 237 V C 0.917 176.766 176.094 -0.407 0.000 1.072 237 V CA -0.795 61.485 62.300 -0.033 0.000 0.937 237 V CB 1.785 33.586 31.823 -0.037 0.000 1.013 237 V HN 0.030 nan 8.190 nan 0.000 0.430 238 A N 2.187 124.734 122.820 -0.455 0.000 2.030 238 A HA 0.474 4.794 4.320 0.000 0.000 0.215 238 A C 1.140 178.461 177.584 -0.438 0.000 1.164 238 A CA 1.309 52.910 52.037 -0.726 0.000 0.697 238 A CB -0.072 18.729 19.000 -0.331 0.000 0.827 238 A HN 1.213 nan 8.150 nan 0.000 0.457 239 T N -2.254 112.136 114.554 -0.273 0.000 2.840 239 T HA 0.536 4.886 4.350 0.000 0.000 0.317 239 T C -0.849 173.742 174.700 -0.183 0.000 1.401 239 T CA 0.585 62.557 62.100 -0.213 0.000 1.028 239 T CB 1.351 70.131 68.868 -0.146 0.000 1.317 239 T HN 1.858 nan 8.240 nan 0.000 0.495 240 G N 2.055 110.725 108.800 -0.216 0.000 3.367 240 G HA2 0.306 4.266 3.960 0.000 0.000 0.686 240 G HA3 0.306 4.266 3.960 0.000 0.000 0.686 240 G C -0.701 174.061 174.900 -0.229 0.000 1.146 240 G CA -0.152 44.841 45.100 -0.178 0.000 0.913 240 G HN 0.924 nan 8.290 nan 0.000 0.554 241 S N 0.061 115.542 115.700 -0.366 0.000 2.651 241 S HA 0.883 5.353 4.470 0.000 0.000 0.279 241 S C -0.958 173.543 174.600 -0.166 0.000 1.148 241 S CA -0.803 57.124 58.200 -0.456 0.000 0.837 241 S CB 2.216 64.753 63.200 -1.106 0.000 1.138 241 S HN 1.801 nan 8.310 nan 0.000 0.478 242 L N 1.314 122.507 121.223 -0.050 0.000 2.516 242 L HA 0.580 4.920 4.340 0.000 0.000 0.267 242 L C -1.110 175.768 176.870 0.013 0.000 0.957 242 L CA 0.156 54.915 54.840 -0.136 0.000 0.860 242 L CB 1.902 43.557 42.059 -0.673 0.000 1.265 242 L HN 0.654 nan 8.230 nan 0.000 0.403 243 T N 3.963 118.549 114.554 0.054 0.000 2.744 243 T HA 0.405 4.755 4.350 0.000 0.000 0.291 243 T C -0.506 174.133 174.700 -0.102 0.000 0.957 243 T CA -0.282 61.813 62.100 -0.008 0.000 1.002 243 T CB 0.555 69.383 68.868 -0.067 0.000 0.919 243 T HN 0.561 nan 8.240 nan 0.000 0.468 244 E N 2.253 122.402 120.200 -0.086 0.000 2.175 244 E HA 0.486 4.836 4.350 0.000 0.000 0.278 244 E C -1.028 175.539 176.600 -0.054 0.000 0.969 244 E CA -0.883 55.459 56.400 -0.096 0.000 0.796 244 E CB 1.843 31.485 29.700 -0.096 0.000 1.104 244 E HN 0.225 nan 8.360 nan 0.000 0.395 245 L N 2.309 123.507 121.223 -0.043 0.000 2.381 245 L HA 0.379 4.719 4.340 0.000 0.000 0.274 245 L C -1.015 175.845 176.870 -0.016 0.000 0.988 245 L CA -0.134 54.695 54.840 -0.020 0.000 0.824 245 L CB 2.105 44.164 42.059 0.000 0.000 1.263 245 L HN 0.360 nan 8.230 nan 0.000 0.410 246 T N 5.109 119.653 114.554 -0.017 0.000 2.770 246 T HA 0.708 5.058 4.350 0.000 0.000 0.283 246 T C -0.561 174.131 174.700 -0.014 0.000 0.988 246 T CA -0.363 61.727 62.100 -0.018 0.000 0.957 246 T CB 1.183 70.039 68.868 -0.021 0.000 0.930 246 T HN 0.577 nan 8.240 nan 0.000 0.443 247 V N 0.992 120.897 119.914 -0.015 0.000 3.102 247 V HA 0.911 5.031 4.120 0.000 0.000 0.312 247 V C -0.810 175.274 176.094 -0.018 0.000 1.135 247 V CA -0.969 61.324 62.300 -0.012 0.000 1.022 247 V CB 1.977 33.797 31.823 -0.005 0.000 1.056 247 V HN 0.531 nan 8.190 nan 0.000 0.436 248 V N 3.090 122.998 119.914 -0.011 0.000 2.459 248 V HA 0.603 4.723 4.120 0.000 0.000 0.295 248 V C -0.164 175.930 176.094 0.000 0.000 1.029 248 V CA -0.377 61.918 62.300 -0.010 0.000 0.874 248 V CB 1.351 33.171 31.823 -0.004 0.000 0.985 248 V HN 0.811 nan 8.190 nan 0.000 0.438 249 L N 2.803 124.027 121.223 0.000 0.000 2.303 249 L HA 0.588 4.928 4.340 0.000 0.000 0.266 249 L C 1.132 178.028 176.870 0.044 0.000 1.011 249 L CA -0.695 54.163 54.840 0.030 0.000 0.818 249 L CB 2.004 44.072 42.059 0.015 0.000 1.326 249 L HN 0.573 nan 8.230 nan 0.000 0.435 250 E N 0.494 120.736 120.200 0.070 0.000 2.033 250 E HA -0.077 4.274 4.350 0.000 0.000 0.189 250 E C 0.313 176.955 176.600 0.071 0.000 0.979 250 E CA 0.580 57.015 56.400 0.057 0.000 0.802 250 E CB 0.041 29.770 29.700 0.050 0.000 0.763 250 E HN 0.321 nan 8.360 nan 0.000 0.449 251 K N 1.489 121.962 120.400 0.123 0.000 2.527 251 K HA -0.103 4.217 4.320 0.000 0.000 0.278 251 K C 1.099 177.757 176.600 0.096 0.000 0.981 251 K CA 0.356 56.729 56.287 0.144 0.000 1.009 251 K CB 0.598 33.279 32.500 0.301 0.000 0.895 251 K HN -0.126 nan 8.250 nan 0.000 0.493 252 Q N 1.593 121.437 119.800 0.074 0.000 2.324 252 Q HA 0.032 4.372 4.340 0.000 0.000 0.207 252 Q C -0.188 175.832 176.000 0.032 0.000 0.928 252 Q CA 1.031 56.858 55.803 0.042 0.000 0.890 252 Q CB 0.431 29.188 28.738 0.032 0.000 1.001 252 Q HN 0.603 nan 8.270 nan 0.000 0.517 253 D N 0.296 120.722 120.400 0.045 0.000 2.863 253 D HA 0.185 4.825 4.640 0.000 0.000 0.323 253 D C -0.976 175.343 176.300 0.032 0.000 1.286 253 D CA -0.079 53.940 54.000 0.031 0.000 0.921 253 D CB 0.696 41.514 40.800 0.031 0.000 1.024 253 D HN -0.196 nan 8.370 nan 0.000 0.505 254 V N 1.286 121.201 119.914 0.002 0.000 2.637 254 V HA 0.288 4.409 4.120 0.000 0.000 0.296 254 V C 1.140 177.208 176.094 -0.042 0.000 1.046 254 V CA -0.150 62.123 62.300 -0.046 0.000 1.066 254 V CB 1.054 32.746 31.823 -0.219 0.000 0.968 254 V HN 0.440 nan 8.190 nan 0.000 0.483 255 T N 1.198 115.741 114.554 -0.017 0.000 2.949 255 T HA 0.496 4.846 4.350 0.000 0.000 0.287 255 T C 0.927 175.620 174.700 -0.011 0.000 1.034 255 T CA -0.597 61.501 62.100 -0.004 0.000 1.018 255 T CB 1.680 70.563 68.868 0.025 0.000 1.135 255 T HN 0.099 nan 8.240 nan 0.000 0.532 256 V N 1.188 121.108 119.914 0.010 0.000 2.295 256 V HA -0.105 4.015 4.120 0.000 0.000 0.246 256 V C 2.685 178.821 176.094 0.068 0.000 1.049 256 V CA 2.074 64.393 62.300 0.032 0.000 1.024 256 V CB -1.013 30.833 31.823 0.038 0.000 0.648 256 V HN 0.909 nan 8.190 nan 0.000 0.447 257 E N -0.296 119.944 120.200 0.066 0.000 2.110 257 E HA -0.243 4.107 4.350 0.000 0.000 0.193 257 E C 2.195 178.850 176.600 0.091 0.000 0.988 257 E CA 1.176 57.625 56.400 0.081 0.000 0.804 257 E CB -0.301 29.436 29.700 0.063 0.000 0.745 257 E HN 0.609 nan 8.360 nan 0.000 0.458 258 Q N -0.021 119.838 119.800 0.097 0.000 2.045 258 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 258 Q C 2.159 178.302 176.000 0.239 0.000 0.991 258 Q CA 1.846 57.752 55.803 0.170 0.000 0.851 258 Q CB -0.061 28.805 28.738 0.213 0.000 0.911 258 Q HN 0.185 nan 8.270 nan 0.000 0.418 259 V N 1.375 121.368 119.914 0.132 0.000 2.295 259 V HA -0.276 3.844 4.120 0.000 0.000 0.246 259 V C 1.842 177.993 176.094 0.096 0.000 1.049 259 V CA 1.868 64.232 62.300 0.106 0.000 1.024 259 V CB -0.671 31.142 31.823 -0.018 0.000 0.648 259 V HN 0.408 nan 8.190 nan 0.000 0.447 260 N N -0.084 118.701 118.700 0.141 0.000 2.104 260 N HA -0.178 4.563 4.740 0.000 0.000 0.190 260 N C 1.921 177.460 175.510 0.049 0.000 1.024 260 N CA 1.342 54.516 53.050 0.206 0.000 0.853 260 N CB -0.334 38.348 38.487 0.325 0.000 1.008 260 N HN 0.514 nan 8.380 nan 0.000 0.424 261 E N 0.670 120.884 120.200 0.023 0.000 2.106 261 E HA -0.060 4.290 4.350 0.000 0.000 0.192 261 E C 1.740 178.282 176.600 -0.097 0.000 0.984 261 E CA 0.745 57.107 56.400 -0.064 0.000 0.806 261 E CB 0.018 29.712 29.700 -0.009 0.000 0.750 261 E HN 0.296 nan 8.360 nan 0.000 0.458 262 A N 1.040 123.848 122.820 -0.020 0.000 1.908 262 A HA -0.194 4.127 4.320 0.000 0.000 0.218 262 A C 2.159 179.692 177.584 -0.085 0.000 1.181 262 A CA 1.524 53.545 52.037 -0.028 0.000 0.627 262 A CB -0.342 18.714 19.000 0.093 0.000 0.818 262 A HN 0.184 nan 8.150 nan 0.000 0.445 263 M N -0.629 118.867 119.600 -0.175 0.000 2.123 263 M HA -0.078 4.402 4.480 0.000 0.000 0.263 263 M C 2.154 178.282 176.300 -0.286 0.000 1.069 263 M CA 1.811 56.958 55.300 -0.255 0.000 1.133 263 M CB -1.141 30.946 32.600 -0.855 0.000 1.356 263 M HN 0.543 nan 8.290 nan 0.000 0.415 264 K N 0.808 120.906 120.400 -0.504 0.000 2.074 264 K HA -0.193 4.128 4.320 0.000 0.000 0.209 264 K C 1.541 177.915 176.600 -0.377 0.000 1.048 264 K CA 1.855 57.654 56.287 -0.813 0.000 0.926 264 K CB -0.161 31.635 32.500 -1.174 0.000 0.713 264 K HN 0.445 nan 8.250 nan 0.000 0.444 265 N N -0.517 118.039 118.700 -0.240 0.000 2.381 265 N HA -0.099 4.641 4.740 0.000 0.000 0.182 265 N C 1.090 176.561 175.510 -0.065 0.000 1.025 265 N CA 0.594 53.563 53.050 -0.134 0.000 0.888 265 N CB 0.036 38.462 38.487 -0.103 0.000 0.965 265 N HN 0.217 nan 8.380 nan 0.000 0.438 266 A N 0.788 123.595 122.820 -0.022 0.000 2.337 266 A HA 0.113 4.433 4.320 0.000 0.000 0.227 266 A C 0.694 178.388 177.584 0.184 0.000 1.259 266 A CA -0.365 51.729 52.037 0.095 0.000 0.870 266 A CB -0.074 19.027 19.000 0.169 0.000 0.927 266 A HN 0.240 nan 8.150 nan 0.000 0.497 267 S N 1.057 116.771 115.700 0.025 0.000 2.584 267 S HA 0.547 5.017 4.470 0.000 0.000 0.273 267 S C -0.123 174.532 174.600 0.092 0.000 1.311 267 S CA -0.073 58.123 58.200 -0.007 0.000 1.034 267 S CB 0.881 63.969 63.200 -0.187 0.000 0.939 267 S HN 0.684 nan 8.310 nan 0.000 0.513 268 N N 0.310 119.116 118.700 0.177 0.000 3.522 268 N HA 0.216 4.956 4.740 0.000 0.000 0.328 268 N C 0.274 175.972 175.510 0.312 0.000 1.623 268 N CA -0.503 52.672 53.050 0.209 0.000 0.812 268 N CB -0.201 38.405 38.487 0.198 0.000 2.008 268 N HN 0.569 nan 8.380 nan 0.000 0.601 269 E N -0.449 119.914 120.200 0.273 0.000 2.160 269 E HA -0.089 4.261 4.350 0.000 0.000 0.195 269 E C 0.839 177.644 176.600 0.342 0.000 0.991 269 E CA 1.750 58.302 56.400 0.253 0.000 0.810 269 E CB -0.258 29.533 29.700 0.152 0.000 0.742 269 E HN 0.419 nan 8.360 nan 0.000 0.466 270 S N -0.450 115.479 115.700 0.382 0.000 2.458 270 S HA 0.096 4.567 4.470 0.000 0.000 0.223 270 S C -0.190 174.725 174.600 0.525 0.000 1.019 270 S CA -0.007 58.438 58.200 0.408 0.000 0.937 270 S CB 0.113 63.527 63.200 0.357 0.000 0.788 270 S HN 0.246 nan 8.310 nan 0.000 0.511 271 F N 2.241 122.349 119.950 0.263 0.000 2.513 271 F HA 0.657 5.185 4.527 0.001 0.000 0.358 271 F C 0.263 176.043 175.800 -0.035 0.000 1.118 271 F CA -1.674 56.402 58.000 0.127 0.000 1.037 271 F CB 0.314 39.372 39.000 0.098 0.000 1.276 271 F HN 0.004 nan 8.300 nan 0.000 0.446 272 G N 3.684 112.152 108.800 -0.552 0.000 2.547 272 G HA2 0.337 4.298 3.960 0.000 0.000 0.291 272 G HA3 0.337 4.298 3.960 0.000 0.000 0.291 272 G C -2.241 172.304 174.900 -0.591 0.000 1.211 272 G CA -0.353 44.145 45.100 -1.003 0.000 0.950 272 G HN 0.621 nan 8.290 nan 0.000 0.504 273 Y N -0.623 119.389 120.300 -0.480 0.000 2.421 273 Y HA 0.599 5.149 4.550 0.000 0.000 0.339 273 Y C -0.297 175.539 175.900 -0.106 0.000 0.996 273 Y CA -0.693 57.264 58.100 -0.239 0.000 1.046 273 Y CB 2.513 40.843 38.460 -0.217 0.000 1.226 273 Y HN 0.757 nan 8.280 nan 0.000 0.445 274 T N 4.056 118.255 114.554 -0.591 0.000 2.900 274 T HA 0.371 4.721 4.350 0.000 0.000 0.303 274 T C -0.583 173.849 174.700 -0.446 0.000 1.142 274 T CA -0.479 61.399 62.100 -0.370 0.000 1.007 274 T CB 1.544 70.311 68.868 -0.168 0.000 1.156 274 T HN 0.842 nan 8.240 nan 0.000 0.490 275 E N 1.473 121.542 120.200 -0.218 0.000 2.603 275 E HA 0.173 4.523 4.350 0.000 0.000 0.211 275 E C -0.899 175.667 176.600 -0.058 0.000 0.995 275 E CA -0.330 55.998 56.400 -0.120 0.000 0.990 275 E CB 0.603 30.290 29.700 -0.022 0.000 1.036 275 E HN 0.495 nan 8.360 nan 0.000 0.475 276 D N 1.913 122.275 120.400 -0.064 0.000 2.225 276 D HA 0.068 4.708 4.640 0.000 0.000 0.248 276 D C -0.142 176.134 176.300 -0.040 0.000 1.096 276 D CA -0.080 53.893 54.000 -0.045 0.000 0.863 276 D CB 0.950 41.718 40.800 -0.052 0.000 1.156 276 D HN -0.035 nan 8.370 nan 0.000 0.450 277 E N 2.201 122.386 120.200 -0.025 0.000 2.323 277 E HA 0.078 4.428 4.350 0.000 0.000 0.313 277 E C 0.427 177.007 176.600 -0.034 0.000 1.236 277 E CA -0.074 56.322 56.400 -0.007 0.000 1.333 277 E CB -0.440 29.259 29.700 -0.001 0.000 1.138 277 E HN 0.470 nan 8.360 nan 0.000 0.492 278 I N -1.548 118.976 120.570 -0.076 0.000 3.110 278 I HA 0.448 4.619 4.170 0.000 0.000 0.314 278 I C 0.363 176.317 176.117 -0.272 0.000 1.020 278 I CA -1.038 60.132 61.300 -0.217 0.000 1.169 278 I CB 0.837 38.616 38.000 -0.369 0.000 1.437 278 I HN -0.062 nan 8.210 nan 0.000 0.595 279 V N -0.503 119.150 119.914 -0.434 0.000 3.158 279 V HA 0.455 4.575 4.120 0.000 0.000 0.311 279 V C 1.095 176.751 176.094 -0.729 0.000 1.181 279 V CA 0.007 62.045 62.300 -0.437 0.000 1.054 279 V CB 0.978 32.716 31.823 -0.141 0.000 1.085 279 V HN 1.029 nan 8.190 nan 0.000 0.446 280 S N 0.874 116.299 115.700 -0.459 0.000 2.374 280 S HA -0.235 4.236 4.470 0.000 0.000 0.227 280 S C 1.925 176.365 174.600 -0.267 0.000 1.037 280 S CA 2.185 60.200 58.200 -0.308 0.000 1.024 280 S CB -1.226 62.007 63.200 0.054 0.000 0.861 280 S HN 1.906 nan 8.310 nan 0.000 0.456 281 S N 1.821 117.403 115.700 -0.197 0.000 2.447 281 S HA -0.100 4.370 4.470 0.000 0.000 0.233 281 S C 1.275 175.771 174.600 -0.173 0.000 1.006 281 S CA 1.015 59.126 58.200 -0.148 0.000 0.957 281 S CB -0.652 62.486 63.200 -0.103 0.000 0.773 281 S HN 0.485 nan 8.310 nan 0.000 0.507 282 D N 1.565 121.813 120.400 -0.253 0.000 2.350 282 D HA -0.022 4.618 4.640 0.000 0.000 0.216 282 D C 1.789 177.958 176.300 -0.219 0.000 0.968 282 D CA 1.229 55.083 54.000 -0.243 0.000 0.894 282 D CB 0.174 40.786 40.800 -0.313 0.000 0.909 282 D HN 0.634 nan 8.370 nan 0.000 0.520 283 V N -2.807 116.970 119.914 -0.228 0.000 3.528 283 V HA 0.164 4.284 4.120 0.000 0.000 0.294 283 V C 0.746 176.804 176.094 -0.060 0.000 1.404 283 V CA -0.383 61.846 62.300 -0.119 0.000 1.065 283 V CB 0.048 31.819 31.823 -0.087 0.000 0.904 283 V HN -0.231 nan 8.190 nan 0.000 0.435 284 V N 3.539 123.403 119.914 -0.083 0.000 2.539 284 V HA 0.379 4.499 4.120 0.000 0.000 0.294 284 V C 1.758 177.829 176.094 -0.038 0.000 0.994 284 V CA 1.681 63.945 62.300 -0.060 0.000 1.169 284 V CB -0.734 31.049 31.823 -0.068 0.000 0.898 284 V HN 1.097 nan 8.190 nan 0.000 0.471 285 G N 3.832 112.620 108.800 -0.020 0.000 2.176 285 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 285 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 285 G C 0.126 175.021 174.900 -0.010 0.000 0.979 285 G CA 0.203 45.295 45.100 -0.014 0.000 0.641 285 G HN 0.976 nan 8.290 nan 0.000 0.530 286 M N 0.308 119.915 119.600 0.012 0.000 2.241 286 M HA 0.634 5.115 4.480 0.000 0.000 0.335 286 M C 1.343 177.656 176.300 0.021 0.000 1.122 286 M CA 0.782 56.095 55.300 0.023 0.000 1.164 286 M CB 1.019 33.681 32.600 0.103 0.000 1.459 286 M HN 0.411 nan 8.290 nan 0.000 0.461 287 T N -1.465 113.045 114.554 -0.073 0.000 3.069 287 T HA 0.259 4.609 4.350 0.000 0.000 0.252 287 T C -0.017 174.653 174.700 -0.051 0.000 1.053 287 T CA -0.281 61.770 62.100 -0.082 0.000 0.964 287 T CB -0.583 68.202 68.868 -0.138 0.000 1.005 287 T HN 0.665 nan 8.240 nan 0.000 0.532 288 Y N 1.213 121.573 120.300 0.100 0.000 2.411 288 Y HA 0.457 5.007 4.550 -0.000 0.000 0.333 288 Y C 1.956 177.967 175.900 0.185 0.000 1.186 288 Y CA -0.341 57.848 58.100 0.149 0.000 1.381 288 Y CB 0.738 39.298 38.460 0.167 0.000 1.273 288 Y HN 0.166 nan 8.280 nan 0.000 0.546 289 G N 0.806 109.835 108.800 0.381 0.000 2.448 289 G HA2 -0.038 3.922 3.960 0.000 0.000 0.218 289 G HA3 -0.038 3.922 3.960 0.000 0.000 0.218 289 G C 0.170 175.268 174.900 0.329 0.000 1.135 289 G CA 0.729 46.017 45.100 0.314 0.000 0.784 289 G HN 0.455 nan 8.290 nan 0.000 0.543 290 S N -1.296 114.644 115.700 0.400 0.000 2.543 290 S HA 0.523 4.993 4.470 0.000 0.000 0.271 290 S C -2.050 172.793 174.600 0.406 0.000 1.148 290 S CA -0.685 57.757 58.200 0.403 0.000 0.914 290 S CB 1.542 64.963 63.200 0.369 0.000 1.096 290 S HN 0.284 nan 8.310 nan 0.000 0.471 291 L N 5.312 126.728 121.223 0.322 0.000 2.345 291 L HA 0.646 4.986 4.340 0.000 0.000 0.274 291 L C -0.988 175.990 176.870 0.180 0.000 0.999 291 L CA -0.457 54.462 54.840 0.131 0.000 0.849 291 L CB 0.745 42.882 42.059 0.130 0.000 1.220 291 L HN 0.715 nan 8.230 nan 0.000 0.422 292 F N 4.186 124.085 119.950 -0.084 0.000 2.529 292 F HA 0.293 4.820 4.527 0.000 0.000 0.365 292 F C 0.298 176.028 175.800 -0.118 0.000 1.102 292 F CA 0.258 58.241 58.000 -0.028 0.000 1.271 292 F CB 0.578 39.544 39.000 -0.057 0.000 1.120 292 F HN 0.581 nan 8.300 nan 0.000 0.579 293 D N 5.149 125.083 120.400 -0.776 0.000 2.464 293 D HA 0.316 4.956 4.640 0.000 0.000 0.243 293 D C 0.502 176.451 176.300 -0.583 0.000 1.104 293 D CA -0.142 53.586 54.000 -0.453 0.000 0.883 293 D CB 1.314 42.022 40.800 -0.153 0.000 1.050 293 D HN 0.663 nan 8.370 nan 0.000 0.524 294 A N 2.529 125.146 122.820 -0.339 0.000 2.121 294 A HA -0.108 4.212 4.320 0.000 0.000 0.218 294 A C 1.948 179.503 177.584 -0.049 0.000 1.154 294 A CA 1.711 53.728 52.037 -0.035 0.000 0.679 294 A CB -0.573 18.475 19.000 0.079 0.000 0.795 294 A HN 0.597 nan 8.150 nan 0.000 0.458 295 T N -3.024 111.473 114.554 -0.095 0.000 3.035 295 T HA -0.077 4.273 4.350 0.000 0.000 0.268 295 T C 1.515 176.180 174.700 -0.058 0.000 1.109 295 T CA 1.370 63.443 62.100 -0.045 0.000 1.119 295 T CB -0.210 68.646 68.868 -0.021 0.000 0.900 295 T HN 0.602 nan 8.240 nan 0.000 0.503 296 Q N 0.730 120.456 119.800 -0.124 0.000 2.356 296 Q HA 0.150 4.490 4.340 0.000 0.000 0.205 296 Q C 0.012 175.946 176.000 -0.111 0.000 0.901 296 Q CA -0.046 55.678 55.803 -0.132 0.000 0.938 296 Q CB 0.412 29.027 28.738 -0.205 0.000 1.081 296 Q HN 0.420 nan 8.270 nan 0.000 0.517 297 T N 2.240 116.748 114.554 -0.076 0.000 2.871 297 T HA 0.112 4.463 4.350 0.000 0.000 0.296 297 T C -0.009 174.690 174.700 -0.002 0.000 0.998 297 T CA 0.623 62.725 62.100 0.003 0.000 1.162 297 T CB 0.349 69.287 68.868 0.117 0.000 0.947 297 T HN 0.102 nan 8.240 nan 0.000 0.536 298 R N 1.945 122.439 120.500 -0.010 0.000 2.628 298 R HA 0.623 4.964 4.340 0.000 0.000 0.288 298 R C -1.524 174.764 176.300 -0.020 0.000 0.980 298 R CA -0.790 55.301 56.100 -0.015 0.000 0.891 298 R CB 2.293 32.579 30.300 -0.024 0.000 1.188 298 R HN 0.363 nan 8.270 nan 0.000 0.450 299 V N 3.900 123.802 119.914 -0.020 0.000 2.483 299 V HA 0.344 4.464 4.120 0.000 0.000 0.297 299 V C -0.606 175.473 176.094 -0.024 0.000 1.027 299 V CA -0.755 61.526 62.300 -0.031 0.000 0.855 299 V CB 1.731 33.530 31.823 -0.039 0.000 0.995 299 V HN 0.673 nan 8.190 nan 0.000 0.424 300 M N 5.000 124.585 119.600 -0.025 0.000 2.088 300 M HA 0.572 5.052 4.480 0.000 0.000 0.346 300 M C -0.398 175.891 176.300 -0.018 0.000 1.111 300 M CA 0.522 55.811 55.300 -0.019 0.000 1.017 300 M CB 1.319 33.909 32.600 -0.018 0.000 1.568 300 M HN 0.499 nan 8.290 nan 0.000 0.445 301 S N 4.065 119.757 115.700 -0.014 0.000 2.596 301 S HA 0.746 5.216 4.470 0.000 0.000 0.318 301 S C -1.225 173.370 174.600 -0.008 0.000 1.097 301 S CA -0.726 57.468 58.200 -0.011 0.000 1.080 301 S CB 1.254 64.448 63.200 -0.010 0.000 0.991 301 S HN 0.566 nan 8.310 nan 0.000 0.471 302 V N 3.569 123.479 119.914 -0.007 0.000 2.380 302 V HA 0.688 4.808 4.120 0.000 0.000 0.286 302 V C 0.919 177.011 176.094 -0.003 0.000 1.015 302 V CA 0.128 62.425 62.300 -0.005 0.000 0.834 302 V CB 0.361 32.181 31.823 -0.005 0.000 1.009 302 V HN 1.170 nan 8.190 nan 0.000 0.428 303 G N 5.078 113.877 108.800 -0.002 0.000 2.596 303 G HA2 -0.287 3.673 3.960 0.000 0.000 0.295 303 G HA3 -0.287 3.673 3.960 0.000 0.000 0.295 303 G C 0.356 175.256 174.900 -0.000 0.000 1.240 303 G CA 0.638 45.737 45.100 -0.001 0.000 0.985 303 G HN 0.630 nan 8.290 nan 0.000 0.555 304 D N 1.957 122.357 120.400 0.001 0.000 2.352 304 D HA 0.116 4.756 4.640 0.000 0.000 0.232 304 D C 1.232 177.532 176.300 0.000 0.000 1.055 304 D CA 0.599 54.600 54.000 0.002 0.000 0.891 304 D CB 0.003 40.805 40.800 0.004 0.000 0.897 304 D HN 0.400 nan 8.370 nan 0.000 0.529 305 R N 1.020 121.519 120.500 -0.002 0.000 2.310 305 R HA 0.400 4.741 4.340 0.000 0.000 0.324 305 R C -0.139 176.155 176.300 -0.009 0.000 0.955 305 R CA -0.425 55.673 56.100 -0.005 0.000 0.830 305 R CB 1.568 31.866 30.300 -0.004 0.000 1.154 305 R HN 0.059 nan 8.270 nan 0.000 0.458 306 Q N 2.532 122.324 119.800 -0.013 0.000 2.306 306 Q HA 0.520 4.860 4.340 0.000 0.000 0.265 306 Q C -0.704 175.281 176.000 -0.025 0.000 1.022 306 Q CA -0.806 54.984 55.803 -0.022 0.000 0.853 306 Q CB 2.715 31.433 28.738 -0.032 0.000 1.327 306 Q HN 0.347 nan 8.270 nan 0.000 0.449 307 L N 2.074 123.280 121.223 -0.028 0.000 2.333 307 L HA 0.569 4.909 4.340 0.000 0.000 0.280 307 L C -1.103 175.743 176.870 -0.040 0.000 1.004 307 L CA -1.014 53.808 54.840 -0.030 0.000 0.820 307 L CB 1.900 43.945 42.059 -0.023 0.000 1.247 307 L HN 0.384 nan 8.230 nan 0.000 0.416 308 V N 4.031 123.916 119.914 -0.048 0.000 2.417 308 V HA 0.396 4.516 4.120 0.000 0.000 0.291 308 V C -0.167 175.906 176.094 -0.035 0.000 1.024 308 V CA -0.734 61.532 62.300 -0.057 0.000 0.861 308 V CB 1.845 33.605 31.823 -0.104 0.000 0.985 308 V HN 0.612 nan 8.190 nan 0.000 0.436 309 K N 4.400 124.783 120.400 -0.027 0.000 2.323 309 K HA 0.795 5.115 4.320 0.000 0.000 0.259 309 K C -1.030 175.562 176.600 -0.013 0.000 0.947 309 K CA -0.488 55.784 56.287 -0.024 0.000 0.819 309 K CB 2.007 34.485 32.500 -0.036 0.000 1.109 309 K HN 0.626 nan 8.250 nan 0.000 0.429 310 V N -0.313 119.600 119.914 -0.003 0.000 3.074 310 V HA 0.985 5.105 4.120 0.000 0.000 0.314 310 V C -1.089 174.930 176.094 -0.124 0.000 1.117 310 V CA -0.985 61.309 62.300 -0.010 0.000 1.014 310 V CB 1.557 33.520 31.823 0.234 0.000 1.057 310 V HN 0.870 nan 8.190 nan 0.000 0.438 311 A N 1.145 123.778 122.820 -0.313 0.000 2.455 311 A HA 1.020 5.341 4.320 0.000 0.000 0.300 311 A C -0.436 176.875 177.584 -0.455 0.000 1.040 311 A CA -0.204 51.623 52.037 -0.350 0.000 0.697 311 A CB 1.663 20.425 19.000 -0.397 0.000 1.265 311 A HN 2.439 nan 8.150 nan 0.000 0.407 312 A N 1.097 123.751 122.820 -0.277 0.000 2.356 312 A HA 0.700 5.021 4.320 0.000 0.000 0.310 312 A C -1.163 176.392 177.584 -0.050 0.000 1.075 312 A CA -0.439 51.534 52.037 -0.106 0.000 0.746 312 A CB 0.500 19.584 19.000 0.138 0.000 1.221 312 A HN 0.833 nan 8.150 nan 0.000 0.443 313 W N 1.126 122.493 121.300 0.112 0.000 2.215 313 W HA 0.573 5.233 4.660 0.001 0.000 0.342 313 W C -0.220 176.512 176.519 0.354 0.000 1.237 313 W CA 0.578 58.029 57.345 0.177 0.000 1.283 313 W CB 0.904 30.399 29.460 0.059 0.000 1.131 313 W HN 0.695 nan 8.180 nan 0.000 0.606 314 Y N -0.708 119.774 120.300 0.303 0.000 2.521 314 Y HA 0.261 4.809 4.550 -0.002 0.000 0.332 314 Y C -1.163 174.818 175.900 0.134 0.000 1.121 314 Y CA -2.602 55.619 58.100 0.202 0.000 1.037 314 Y CB 0.384 38.934 38.460 0.150 0.000 1.330 314 Y HN 0.311 nan 8.280 nan 0.000 0.452 315 D N 2.698 123.167 120.400 0.116 0.000 2.402 315 D HA 0.074 4.714 4.640 0.000 0.000 0.235 315 D C 0.664 176.961 176.300 -0.005 0.000 1.226 315 D CA 0.225 54.211 54.000 -0.024 0.000 0.918 315 D CB 0.121 40.936 40.800 0.025 0.000 1.043 315 D HN 0.829 nan 8.370 nan 0.000 0.506 316 N N 2.664 121.221 118.700 -0.237 0.000 2.334 316 N HA -0.224 4.516 4.740 0.000 0.000 0.187 316 N C 0.938 176.493 175.510 0.074 0.000 1.016 316 N CA 1.172 54.162 53.050 -0.101 0.000 0.879 316 N CB 0.117 38.377 38.487 -0.379 0.000 0.965 316 N HN 0.493 nan 8.380 nan 0.000 0.438 317 E N -0.266 119.958 120.200 0.041 0.000 2.034 317 E HA -0.024 4.326 4.350 0.000 0.000 0.192 317 E C 1.696 178.375 176.600 0.130 0.000 0.963 317 E CA 0.807 57.264 56.400 0.095 0.000 0.831 317 E CB -0.160 29.560 29.700 0.034 0.000 0.801 317 E HN 0.213 nan 8.360 nan 0.000 0.463 318 M N 1.129 120.778 119.600 0.081 0.000 2.200 318 M HA -0.051 4.429 4.480 0.000 0.000 0.265 318 M C 2.135 178.497 176.300 0.104 0.000 1.066 318 M CA 1.417 56.760 55.300 0.071 0.000 1.127 318 M CB -0.089 32.531 32.600 0.034 0.000 1.379 318 M HN -0.089 nan 8.290 nan 0.000 0.420 319 S N -0.649 115.148 115.700 0.162 0.000 2.359 319 S HA -0.191 4.280 4.470 0.000 0.000 0.224 319 S C 1.798 176.544 174.600 0.244 0.000 1.035 319 S CA 1.579 59.910 58.200 0.219 0.000 1.018 319 S CB -0.765 62.624 63.200 0.315 0.000 0.876 319 S HN 0.644 nan 8.310 nan 0.000 0.448 320 Y N 2.645 123.033 120.300 0.146 0.000 2.181 320 Y HA -0.159 4.394 4.550 0.004 0.000 0.288 320 Y C 2.552 178.502 175.900 0.084 0.000 1.146 320 Y CA 1.618 59.794 58.100 0.128 0.000 1.164 320 Y CB -1.090 37.456 38.460 0.144 0.000 0.982 320 Y HN 0.189 nan 8.280 nan 0.000 0.515 321 T N 0.660 115.211 114.554 -0.004 0.000 2.708 321 T HA -0.206 4.144 4.350 0.000 0.000 0.266 321 T C 2.166 176.795 174.700 -0.119 0.000 1.037 321 T CA 1.683 63.720 62.100 -0.104 0.000 1.146 321 T CB -0.870 67.996 68.868 -0.003 0.000 0.865 321 T HN 0.458 nan 8.240 nan 0.000 0.435 322 A N 1.443 124.230 122.820 -0.055 0.000 1.908 322 A HA -0.163 4.157 4.320 0.000 0.000 0.218 322 A C 2.402 179.916 177.584 -0.117 0.000 1.181 322 A CA 1.264 53.255 52.037 -0.076 0.000 0.627 322 A CB -0.557 18.420 19.000 -0.038 0.000 0.818 322 A HN 0.346 nan 8.150 nan 0.000 0.445 323 Q N -0.959 118.798 119.800 -0.071 0.000 2.050 323 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 323 Q C 2.146 178.055 176.000 -0.153 0.000 0.980 323 Q CA 1.380 57.146 55.803 -0.061 0.000 0.840 323 Q CB -0.555 28.220 28.738 0.061 0.000 0.898 323 Q HN 0.581 nan 8.270 nan 0.000 0.424 324 L N 0.045 121.119 121.223 -0.248 0.000 2.042 324 L HA -0.167 4.174 4.340 0.000 0.000 0.210 324 L C 2.337 179.098 176.870 -0.183 0.000 1.076 324 L CA 1.177 55.863 54.840 -0.257 0.000 0.749 324 L CB -0.466 41.352 42.059 -0.402 0.000 0.893 324 L HN -0.023 nan 8.230 nan 0.000 0.432 325 V N -0.734 119.067 119.914 -0.188 0.000 2.427 325 V HA -0.269 3.851 4.120 0.000 0.000 0.248 325 V C 2.604 178.556 176.094 -0.237 0.000 1.051 325 V CA 1.700 63.897 62.300 -0.173 0.000 1.048 325 V CB -0.640 31.092 31.823 -0.152 0.000 0.666 325 V HN 0.421 nan 8.190 nan 0.000 0.456 326 R N -0.143 120.136 120.500 -0.367 0.000 2.083 326 R HA -0.161 4.180 4.340 0.000 0.000 0.237 326 R C 2.413 178.366 176.300 -0.579 0.000 1.137 326 R CA 2.042 57.720 56.100 -0.704 0.000 0.951 326 R CB -0.773 28.764 30.300 -1.272 0.000 0.851 326 R HN 0.474 nan 8.270 nan 0.000 0.434 327 T N 1.625 116.016 114.554 -0.272 0.000 2.821 327 T HA -0.099 4.251 4.350 0.000 0.000 0.267 327 T C 1.643 176.382 174.700 0.064 0.000 1.046 327 T CA 0.844 62.982 62.100 0.063 0.000 1.139 327 T CB -0.175 68.767 68.868 0.123 0.000 0.871 327 T HN 0.051 nan 8.240 nan 0.000 0.454 328 L N 1.909 123.111 121.223 -0.035 0.000 1.994 328 L HA 0.054 4.394 4.340 0.000 0.000 0.208 328 L C 2.632 179.491 176.870 -0.019 0.000 1.071 328 L CA 2.075 56.897 54.840 -0.030 0.000 0.745 328 L CB -1.438 40.579 42.059 -0.071 0.000 0.892 328 L HN 0.221 nan 8.230 nan 0.000 0.431 329 A N -1.343 121.445 122.820 -0.054 0.000 1.873 329 A HA -0.333 3.987 4.320 0.000 0.000 0.218 329 A C 2.362 179.967 177.584 0.036 0.000 1.193 329 A CA 2.138 54.152 52.037 -0.039 0.000 0.629 329 A CB -1.397 17.552 19.000 -0.085 0.000 0.826 329 A HN 0.641 nan 8.150 nan 0.000 0.447 330 Y N -0.448 119.834 120.300 -0.030 0.000 2.145 330 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 330 Y C 2.082 178.017 175.900 0.058 0.000 1.145 330 Y CA 1.835 59.973 58.100 0.064 0.000 1.148 330 Y CB -0.302 38.279 38.460 0.202 0.000 0.981 330 Y HN 0.241 nan 8.280 nan 0.000 0.507 331 L N 0.353 121.666 121.223 0.149 0.000 2.083 331 L HA -0.121 4.220 4.340 0.000 0.000 0.209 331 L C 2.429 179.282 176.870 -0.029 0.000 1.083 331 L CA 2.045 56.920 54.840 0.059 0.000 0.752 331 L CB -1.262 40.851 42.059 0.090 0.000 0.899 331 L HN 0.289 nan 8.230 nan 0.000 0.433 332 A N -1.384 121.417 122.820 -0.033 0.000 2.067 332 A HA -0.123 4.197 4.320 0.000 0.000 0.219 332 A C 1.588 179.130 177.584 -0.071 0.000 1.158 332 A CA 1.128 53.135 52.037 -0.051 0.000 0.661 332 A CB -0.449 18.521 19.000 -0.050 0.000 0.801 332 A HN 0.575 nan 8.150 nan 0.000 0.452 333 E N -0.263 119.874 120.200 -0.106 0.000 2.542 333 E HA 0.474 4.824 4.350 0.000 0.000 0.224 333 E C -0.828 175.671 176.600 -0.168 0.000 1.110 333 E CA -0.180 56.146 56.400 -0.123 0.000 1.350 333 E CB 0.139 29.768 29.700 -0.119 0.000 1.302 333 E HN 0.494 nan 8.360 nan 0.000 0.435 334 L N 0.000 121.142 121.223 -0.135 0.000 2.949 334 L HA 0.000 4.340 4.340 0.000 0.000 0.249 334 L CA 0.000 54.768 54.840 -0.119 0.000 0.813 334 L CB 0.000 41.972 42.059 -0.144 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502