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 1eua_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKNWKTSAES ILTTGPVVPV IVVKKLEHAV PMAKALVAGG VRVLEVTLRT DATA SEQUENCE ECAVDAIRAI AKEVPEAIVG AGTVLNPQQL AEVTEAGAQF AISPGLTEPL DATA SEQUENCE LKAATEGTIP LIPGISTVSE LMLGMDYGLK EFKFFPAEAN GGVKALQAIA DATA SEQUENCE GPFSQVRFCP TGGISPANYR DYLALKSVLC IGGSWLVPAD ALEAGDYDRI DATA SEQUENCE TKLAREAVEG AKL 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 0.000 176.101 176.300 -0.331 0.000 1.140 1 M CA 0.000 54.985 55.300 -0.525 0.000 0.988 1 M CB 0.000 31.778 32.600 -1.370 0.000 1.302 2 K N 1.957 122.204 120.400 -0.254 0.000 2.074 2 K HA -0.106 4.222 4.320 0.014 0.000 0.209 2 K C 0.552 177.108 176.600 -0.073 0.000 1.048 2 K CA 1.876 58.086 56.287 -0.129 0.000 0.926 2 K CB 0.305 32.744 32.500 -0.101 0.000 0.713 2 K HN 0.613 nan 8.250 nan 0.000 0.444 3 N N -0.219 118.421 118.700 -0.100 0.000 2.279 3 N HA 0.004 4.753 4.740 0.014 0.000 0.226 3 N C -1.115 174.599 175.510 0.340 0.000 1.126 3 N CA 0.222 53.320 53.050 0.080 0.000 0.846 3 N CB 0.363 38.910 38.487 0.099 0.000 1.050 3 N HN 0.160 nan 8.380 nan 0.000 0.502 4 W N 0.976 122.277 121.300 0.002 0.000 2.296 4 W HA 0.392 5.061 4.660 0.015 0.000 0.316 4 W C 1.270 177.789 176.519 0.000 0.000 1.022 4 W CA -1.211 56.134 57.345 0.001 0.000 1.324 4 W CB 0.980 30.437 29.460 -0.005 0.000 1.227 4 W HN -0.155 nan 8.180 nan 0.000 0.409 5 K N 1.191 121.707 120.400 0.194 0.000 2.057 5 K HA -0.016 4.313 4.320 0.014 0.000 0.206 5 K C 0.649 177.302 176.600 0.089 0.000 1.050 5 K CA 1.189 57.541 56.287 0.108 0.000 0.935 5 K CB -0.070 32.471 32.500 0.068 0.000 0.715 5 K HN 0.143 nan 8.250 nan 0.000 0.439 6 T N 1.337 115.934 114.554 0.071 0.000 2.781 6 T HA 0.212 4.571 4.350 0.014 0.000 0.305 6 T C -0.586 174.146 174.700 0.054 0.000 1.001 6 T CA -0.519 61.603 62.100 0.037 0.000 0.950 6 T CB 0.961 69.829 68.868 -0.000 0.000 0.955 6 T HN 0.267 nan 8.240 nan 0.000 0.471 7 S N 2.614 118.364 115.700 0.084 0.000 2.573 7 S HA 0.340 4.819 4.470 0.014 0.000 0.277 7 S C 1.798 176.426 174.600 0.046 0.000 1.346 7 S CA -0.311 57.967 58.200 0.130 0.000 1.034 7 S CB 0.780 64.040 63.200 0.099 0.000 0.879 7 S HN 0.724 nan 8.310 nan 0.000 0.528 8 A N 1.524 124.395 122.820 0.085 0.000 1.908 8 A HA -0.145 4.183 4.320 0.014 0.000 0.218 8 A C 2.148 179.695 177.584 -0.061 0.000 1.181 8 A CA 1.758 53.772 52.037 -0.038 0.000 0.627 8 A CB -1.200 17.809 19.000 0.015 0.000 0.818 8 A HN 1.032 nan 8.150 nan 0.000 0.445 9 E N 0.394 120.585 120.200 -0.014 0.000 2.070 9 E HA -0.245 4.114 4.350 0.014 0.000 0.197 9 E C 2.257 178.834 176.600 -0.038 0.000 1.004 9 E CA 1.990 58.376 56.400 -0.023 0.000 0.805 9 E CB -0.167 29.533 29.700 0.001 0.000 0.744 9 E HN 0.761 nan 8.360 nan 0.000 0.451 10 S N 0.414 116.095 115.700 -0.032 0.000 2.382 10 S HA -0.159 4.319 4.470 0.014 0.000 0.228 10 S C 2.073 176.624 174.600 -0.081 0.000 1.027 10 S CA 1.053 59.229 58.200 -0.040 0.000 0.991 10 S CB -0.364 62.823 63.200 -0.022 0.000 0.823 10 S HN 0.247 nan 8.310 nan 0.000 0.469 11 I N 2.302 122.792 120.570 -0.133 0.000 2.142 11 I HA -0.095 4.084 4.170 0.014 0.000 0.240 11 I C 2.485 178.464 176.117 -0.229 0.000 1.078 11 I CA 1.258 62.411 61.300 -0.245 0.000 1.343 11 I CB -1.383 36.363 38.000 -0.424 0.000 1.046 11 I HN 0.365 nan 8.210 nan 0.000 0.405 12 L N 0.316 121.433 121.223 -0.177 0.000 2.275 12 L HA -0.137 4.211 4.340 0.014 0.000 0.215 12 L C 2.284 179.116 176.870 -0.063 0.000 1.119 12 L CA 1.588 56.358 54.840 -0.118 0.000 0.790 12 L CB -0.936 41.077 42.059 -0.076 0.000 0.919 12 L HN 0.380 nan 8.230 nan 0.000 0.443 13 T N -6.152 108.370 114.554 -0.053 0.000 3.081 13 T HA -0.007 4.351 4.350 0.014 0.000 0.250 13 T C 1.659 176.344 174.700 -0.025 0.000 1.100 13 T CA 0.507 62.592 62.100 -0.025 0.000 1.038 13 T CB -0.115 68.744 68.868 -0.015 0.000 0.962 13 T HN 0.084 nan 8.240 nan 0.000 0.516 14 T N 1.474 116.002 114.554 -0.045 0.000 2.720 14 T HA 0.239 4.598 4.350 0.014 0.000 0.268 14 T C 1.060 175.749 174.700 -0.019 0.000 1.037 14 T CA 1.375 63.454 62.100 -0.035 0.000 1.144 14 T CB -0.488 68.348 68.868 -0.054 0.000 0.864 14 T HN 0.745 nan 8.240 nan 0.000 0.444 15 G N 0.021 108.809 108.800 -0.019 0.000 2.684 15 G HA2 0.504 4.472 3.960 0.014 0.000 0.290 15 G HA3 0.504 4.472 3.960 0.014 0.000 0.290 15 G C -2.387 172.524 174.900 0.019 0.000 1.425 15 G CA -0.959 44.143 45.100 0.003 0.000 0.822 15 G HN -0.178 nan 8.290 nan 0.000 0.482 16 P HA 0.093 nan 4.420 nan 0.000 0.227 16 P C 0.128 177.500 177.300 0.120 0.000 1.161 16 P CA 0.490 63.638 63.100 0.080 0.000 0.788 16 P CB 0.676 32.430 31.700 0.089 0.000 0.822 17 V N 0.716 120.685 119.914 0.091 0.000 2.577 17 V HA 0.250 4.378 4.120 0.014 0.000 0.303 17 V C -0.225 175.848 176.094 -0.034 0.000 1.042 17 V CA -0.829 61.505 62.300 0.057 0.000 0.872 17 V CB 2.789 34.640 31.823 0.048 0.000 0.998 17 V HN -0.317 nan 8.190 nan 0.000 0.423 18 V N 7.052 126.935 119.914 -0.051 0.000 2.313 18 V HA 0.375 4.503 4.120 0.014 0.000 0.278 18 V C -2.161 173.873 176.094 -0.100 0.000 1.017 18 V CA -1.789 60.472 62.300 -0.064 0.000 0.823 18 V CB 1.892 33.684 31.823 -0.052 0.000 1.010 18 V HN 0.733 nan 8.190 nan 0.000 0.443 19 P HA 0.112 nan 4.420 nan 0.000 0.271 19 P C -0.404 176.842 177.300 -0.090 0.000 1.226 19 P CA 0.086 63.085 63.100 -0.168 0.000 0.765 19 P CB 1.311 32.908 31.700 -0.171 0.000 0.835 20 V N 6.329 126.187 119.914 -0.094 0.000 2.339 20 V HA 0.173 4.302 4.120 0.014 0.000 0.261 20 V C 0.876 176.934 176.094 -0.060 0.000 1.058 20 V CA -0.254 62.011 62.300 -0.059 0.000 0.897 20 V CB -0.295 31.497 31.823 -0.052 0.000 1.052 20 V HN 0.400 nan 8.190 nan 0.000 0.480 21 I N 4.810 125.349 120.570 -0.050 0.000 2.396 21 I HA 0.395 4.574 4.170 0.014 0.000 0.292 21 I C -0.222 175.871 176.117 -0.039 0.000 0.999 21 I CA -0.546 60.727 61.300 -0.045 0.000 1.310 21 I CB 1.782 39.760 38.000 -0.037 0.000 1.404 21 I HN 0.225 nan 8.210 nan 0.000 0.496 22 V N 6.839 126.734 119.914 -0.032 0.000 2.327 22 V HA 0.146 4.274 4.120 0.014 0.000 0.272 22 V C -0.093 175.993 176.094 -0.013 0.000 1.019 22 V CA -0.699 61.587 62.300 -0.024 0.000 0.814 22 V CB 1.312 33.122 31.823 -0.022 0.000 1.040 22 V HN 0.528 nan 8.190 nan 0.000 0.440 23 V N 2.164 122.076 119.914 -0.003 0.000 2.389 23 V HA 0.465 4.594 4.120 0.014 0.000 0.264 23 V C 0.993 177.105 176.094 0.031 0.000 1.049 23 V CA -0.189 62.126 62.300 0.024 0.000 0.932 23 V CB 0.786 32.630 31.823 0.035 0.000 1.011 23 V HN 0.686 nan 8.190 nan 0.000 0.475 24 K N 2.754 123.182 120.400 0.047 0.000 2.098 24 K HA 0.165 4.493 4.320 0.014 0.000 0.203 24 K C 0.471 177.111 176.600 0.066 0.000 1.051 24 K CA 0.883 57.198 56.287 0.046 0.000 0.957 24 K CB 0.168 32.693 32.500 0.041 0.000 0.738 24 K HN 0.601 nan 8.250 nan 0.000 0.447 25 K N 1.856 122.336 120.400 0.132 0.000 2.339 25 K HA 0.164 4.493 4.320 0.014 0.000 0.264 25 K C 0.653 177.278 176.600 0.042 0.000 0.986 25 K CA -0.161 56.179 56.287 0.088 0.000 0.866 25 K CB 1.957 34.520 32.500 0.104 0.000 1.103 25 K HN 0.003 nan 8.250 nan 0.000 0.441 26 L N 3.488 124.708 121.223 -0.005 0.000 2.010 26 L HA -0.328 4.020 4.340 0.014 0.000 0.219 26 L C 2.463 179.309 176.870 -0.040 0.000 1.077 26 L CA 1.876 56.706 54.840 -0.017 0.000 0.773 26 L CB -0.098 41.944 42.059 -0.029 0.000 0.892 26 L HN 0.756 nan 8.230 nan 0.000 0.436 27 E N -0.959 119.173 120.200 -0.114 0.000 2.187 27 E HA -0.317 4.041 4.350 0.014 0.000 0.199 27 E C 1.678 178.205 176.600 -0.122 0.000 1.004 27 E CA 1.854 58.158 56.400 -0.160 0.000 0.813 27 E CB -0.943 28.606 29.700 -0.251 0.000 0.736 27 E HN 0.693 nan 8.360 nan 0.000 0.468 28 H N 0.608 119.710 119.070 0.055 0.000 2.547 28 H HA 0.258 4.819 4.556 0.007 0.000 0.272 28 H C 2.083 177.461 175.328 0.084 0.000 0.989 28 H CA 0.767 56.884 56.048 0.114 0.000 1.214 28 H CB -0.087 29.743 29.762 0.113 0.000 1.389 28 H HN 0.363 nan 8.280 nan 0.000 0.577 29 A N 0.875 123.770 122.820 0.125 0.000 1.849 29 A HA -0.168 4.161 4.320 0.014 0.000 0.217 29 A C 2.746 180.352 177.584 0.036 0.000 1.202 29 A CA 2.174 54.250 52.037 0.065 0.000 0.629 29 A CB -0.973 18.038 19.000 0.019 0.000 0.834 29 A HN 0.201 nan 8.150 nan 0.000 0.447 30 V N 1.416 121.329 119.914 -0.002 0.000 2.261 30 V HA -0.156 3.972 4.120 0.014 0.000 0.246 30 V C 0.012 176.065 176.094 -0.067 0.000 1.047 30 V CA 2.347 64.627 62.300 -0.034 0.000 1.015 30 V CB -1.775 30.017 31.823 -0.052 0.000 0.642 30 V HN 0.517 nan 8.190 nan 0.000 0.446 31 P HA -0.245 nan 4.420 nan 0.000 0.216 31 P C 1.915 179.109 177.300 -0.177 0.000 1.150 31 P CA 1.893 64.777 63.100 -0.359 0.000 0.837 31 P CB -0.112 31.129 31.700 -0.766 0.000 0.786 32 M N -0.214 119.454 119.600 0.114 0.000 2.086 32 M HA -0.112 4.377 4.480 0.014 0.000 0.261 32 M C 2.164 178.519 176.300 0.092 0.000 1.067 32 M CA 2.201 57.639 55.300 0.230 0.000 1.116 32 M CB -0.581 32.133 32.600 0.190 0.000 1.348 32 M HN -0.105 nan 8.290 nan 0.000 0.407 33 A N 1.016 123.859 122.820 0.038 0.000 1.865 33 A HA -0.214 4.114 4.320 0.014 0.000 0.217 33 A C 2.081 179.667 177.584 0.002 0.000 1.191 33 A CA 2.165 54.209 52.037 0.011 0.000 0.623 33 A CB -0.759 18.239 19.000 -0.003 0.000 0.826 33 A HN 0.609 nan 8.150 nan 0.000 0.444 34 K N -0.364 120.025 120.400 -0.019 0.000 2.103 34 K HA -0.111 4.217 4.320 0.014 0.000 0.207 34 K C 2.279 178.876 176.600 -0.006 0.000 1.048 34 K CA 1.129 57.400 56.287 -0.026 0.000 0.930 34 K CB -0.358 32.107 32.500 -0.059 0.000 0.716 34 K HN 0.468 nan 8.250 nan 0.000 0.444 35 A N 1.450 124.280 122.820 0.017 0.000 1.902 35 A HA -0.144 4.184 4.320 0.014 0.000 0.217 35 A C 2.135 179.746 177.584 0.046 0.000 1.181 35 A CA 1.266 53.343 52.037 0.066 0.000 0.623 35 A CB -0.572 18.543 19.000 0.191 0.000 0.818 35 A HN 0.149 nan 8.150 nan 0.000 0.443 36 L N -0.716 120.526 121.223 0.032 0.000 2.005 36 L HA -0.148 4.200 4.340 0.014 0.000 0.207 36 L C 2.570 179.442 176.870 0.004 0.000 1.072 36 L CA 1.140 55.984 54.840 0.006 0.000 0.744 36 L CB -0.603 41.451 42.059 -0.009 0.000 0.895 36 L HN 0.240 nan 8.230 nan 0.000 0.433 37 V N 0.326 120.243 119.914 0.004 0.000 2.324 37 V HA -0.357 3.772 4.120 0.014 0.000 0.250 37 V C 2.742 178.840 176.094 0.007 0.000 1.060 37 V CA 1.922 64.224 62.300 0.004 0.000 1.042 37 V CB -1.030 30.793 31.823 0.001 0.000 0.650 37 V HN 0.525 nan 8.190 nan 0.000 0.450 38 A N 0.225 123.050 122.820 0.009 0.000 2.076 38 A HA -0.087 4.242 4.320 0.014 0.000 0.220 38 A C 2.192 179.787 177.584 0.018 0.000 1.160 38 A CA 1.797 53.842 52.037 0.013 0.000 0.653 38 A CB -0.793 18.216 19.000 0.015 0.000 0.801 38 A HN 0.598 nan 8.150 nan 0.000 0.455 39 G N -2.552 106.259 108.800 0.018 0.000 3.042 39 G HA2 0.386 4.354 3.960 0.014 0.000 0.212 39 G HA3 0.386 4.354 3.960 0.014 0.000 0.212 39 G C 1.043 175.956 174.900 0.021 0.000 1.166 39 G CA 0.510 45.623 45.100 0.021 0.000 0.767 39 G HN 1.603 nan 8.290 nan 0.000 0.546 40 G N -1.297 107.513 108.800 0.016 0.000 2.179 40 G HA2 -0.204 3.765 3.960 0.014 0.000 0.220 40 G HA3 -0.204 3.765 3.960 0.014 0.000 0.220 40 G C 0.029 174.936 174.900 0.012 0.000 0.990 40 G CA 0.030 45.140 45.100 0.018 0.000 0.646 40 G HN 0.725 nan 8.290 nan 0.000 0.517 41 V N 1.244 121.159 119.914 0.001 0.000 2.328 41 V HA 0.486 4.615 4.120 0.014 0.000 0.278 41 V C 1.250 177.340 176.094 -0.007 0.000 1.021 41 V CA -0.328 61.965 62.300 -0.011 0.000 0.838 41 V CB 1.172 32.973 31.823 -0.037 0.000 0.999 41 V HN 0.369 nan 8.190 nan 0.000 0.447 42 R N 2.633 123.131 120.500 -0.003 0.000 2.195 42 R HA 0.216 4.565 4.340 0.014 0.000 0.197 42 R C 0.178 176.491 176.300 0.022 0.000 0.990 42 R CA 0.187 56.291 56.100 0.007 0.000 1.048 42 R CB 0.567 30.871 30.300 0.006 0.000 0.997 42 R HN 0.518 nan 8.270 nan 0.000 0.502 43 V N 3.941 123.861 119.914 0.009 0.000 2.405 43 V HA 0.176 4.304 4.120 0.014 0.000 0.264 43 V C -0.146 175.999 176.094 0.086 0.000 1.048 43 V CA 0.094 62.416 62.300 0.037 0.000 0.966 43 V CB 0.684 32.455 31.823 -0.087 0.000 1.015 43 V HN 0.149 nan 8.190 nan 0.000 0.477 44 L N 4.832 126.157 121.223 0.171 0.000 2.305 44 L HA 0.572 4.921 4.340 0.014 0.000 0.284 44 L C 0.227 177.205 176.870 0.181 0.000 1.013 44 L CA -0.336 54.575 54.840 0.118 0.000 0.819 44 L CB 1.707 43.791 42.059 0.042 0.000 1.227 44 L HN 0.596 nan 8.230 nan 0.000 0.417 45 E N 3.487 123.769 120.200 0.136 0.000 2.046 45 E HA 0.303 4.661 4.350 0.014 0.000 0.279 45 E C -1.212 175.373 176.600 -0.024 0.000 0.989 45 E CA -0.624 55.834 56.400 0.096 0.000 0.798 45 E CB 1.355 31.132 29.700 0.127 0.000 1.086 45 E HN 0.393 nan 8.360 nan 0.000 0.399 46 V N 5.442 125.302 119.914 -0.090 0.000 2.339 46 V HA 0.090 4.218 4.120 0.014 0.000 0.261 46 V C 0.615 176.655 176.094 -0.090 0.000 1.058 46 V CA -0.520 61.729 62.300 -0.085 0.000 0.897 46 V CB 0.413 32.177 31.823 -0.098 0.000 1.052 46 V HN 0.771 nan 8.190 nan 0.000 0.480 47 T N 3.360 117.872 114.554 -0.070 0.000 2.901 47 T HA 0.356 4.715 4.350 0.014 0.000 0.301 47 T C 0.194 174.856 174.700 -0.065 0.000 1.012 47 T CA -0.512 61.545 62.100 -0.072 0.000 1.135 47 T CB 0.482 69.309 68.868 -0.069 0.000 0.936 47 T HN 0.394 nan 8.240 nan 0.000 0.539 48 L N 3.605 124.787 121.223 -0.067 0.000 2.511 48 L HA 0.243 4.591 4.340 0.014 0.000 0.239 48 L C 1.536 178.380 176.870 -0.043 0.000 1.400 48 L CA -0.058 54.748 54.840 -0.056 0.000 1.226 48 L CB -0.677 41.347 42.059 -0.058 0.000 1.475 48 L HN 0.702 nan 8.230 nan 0.000 0.428 49 R N -0.253 120.224 120.500 -0.038 0.000 2.596 49 R HA 0.171 4.519 4.340 0.014 0.000 0.369 49 R C 0.122 176.411 176.300 -0.019 0.000 1.042 49 R CA -0.013 56.070 56.100 -0.027 0.000 1.120 49 R CB 0.833 31.117 30.300 -0.027 0.000 1.353 49 R HN 0.434 nan 8.270 nan 0.000 0.564 50 T N -3.734 110.808 114.554 -0.020 0.000 2.843 50 T HA 0.251 4.610 4.350 0.014 0.000 0.302 50 T C 0.630 175.320 174.700 -0.016 0.000 1.232 50 T CA -0.940 61.152 62.100 -0.014 0.000 1.009 50 T CB 2.267 71.130 68.868 -0.008 0.000 1.254 50 T HN -0.237 nan 8.240 nan 0.000 0.504 51 E N 0.248 120.441 120.200 -0.012 0.000 2.072 51 E HA -0.073 4.285 4.350 0.014 0.000 0.191 51 E C 2.095 178.685 176.600 -0.017 0.000 0.985 51 E CA 1.620 58.012 56.400 -0.014 0.000 0.801 51 E CB -0.465 29.229 29.700 -0.010 0.000 0.750 51 E HN 0.844 nan 8.360 nan 0.000 0.452 52 C N -0.159 119.132 119.300 -0.014 0.000 2.613 52 C HA 0.571 5.040 4.460 0.014 0.000 0.273 52 C C 2.427 177.403 174.990 -0.023 0.000 1.304 52 C CA -0.309 58.698 59.018 -0.017 0.000 1.702 52 C CB -0.841 26.892 27.740 -0.011 0.000 1.792 52 C HN 0.251 nan 8.230 nan 0.000 0.588 53 A N 1.542 124.345 122.820 -0.028 0.000 1.859 53 A HA -0.160 4.168 4.320 0.014 0.000 0.217 53 A C 2.449 180.002 177.584 -0.050 0.000 1.198 53 A CA 2.339 54.352 52.037 -0.039 0.000 0.629 53 A CB -1.301 17.672 19.000 -0.044 0.000 0.830 53 A HN 0.845 nan 8.150 nan 0.000 0.446 54 V N 0.364 120.248 119.914 -0.050 0.000 2.490 54 V HA -0.214 3.914 4.120 0.014 0.000 0.250 54 V C 1.781 177.844 176.094 -0.051 0.000 1.061 54 V CA 2.777 65.043 62.300 -0.056 0.000 1.064 54 V CB -0.710 31.083 31.823 -0.049 0.000 0.670 54 V HN 0.571 nan 8.190 nan 0.000 0.461 55 D N 0.133 120.508 120.400 -0.041 0.000 2.194 55 D HA 0.021 4.669 4.640 0.014 0.000 0.204 55 D C 2.144 178.422 176.300 -0.038 0.000 0.964 55 D CA 1.348 55.325 54.000 -0.037 0.000 0.846 55 D CB -0.089 40.693 40.800 -0.030 0.000 0.962 55 D HN 0.554 nan 8.370 nan 0.000 0.490 56 A N 0.632 123.430 122.820 -0.036 0.000 2.014 56 A HA -0.057 4.272 4.320 0.014 0.000 0.218 56 A C 2.276 179.833 177.584 -0.046 0.000 1.163 56 A CA 0.535 52.552 52.037 -0.032 0.000 0.652 56 A CB -0.450 18.537 19.000 -0.022 0.000 0.808 56 A HN 0.149 nan 8.150 nan 0.000 0.449 57 I N -1.250 119.283 120.570 -0.062 0.000 2.233 57 I HA -0.195 3.984 4.170 0.014 0.000 0.243 57 I C 2.715 178.789 176.117 -0.072 0.000 1.093 57 I CA 1.366 62.615 61.300 -0.084 0.000 1.380 57 I CB -0.304 37.629 38.000 -0.111 0.000 1.067 57 I HN 0.343 nan 8.210 nan 0.000 0.413 58 R N 1.154 121.618 120.500 -0.062 0.000 2.073 58 R HA -0.177 4.172 4.340 0.014 0.000 0.234 58 R C 2.388 178.662 176.300 -0.044 0.000 1.134 58 R CA 1.642 57.710 56.100 -0.052 0.000 0.952 58 R CB -0.240 30.033 30.300 -0.045 0.000 0.850 58 R HN 0.348 nan 8.270 nan 0.000 0.433 59 A N 1.208 124.003 122.820 -0.041 0.000 1.858 59 A HA -0.159 4.169 4.320 0.014 0.000 0.216 59 A C 2.167 179.730 177.584 -0.035 0.000 1.190 59 A CA 1.513 53.529 52.037 -0.036 0.000 0.617 59 A CB -0.578 18.402 19.000 -0.033 0.000 0.827 59 A HN 0.360 nan 8.150 nan 0.000 0.443 60 I N -0.294 120.254 120.570 -0.037 0.000 2.361 60 I HA -0.278 3.901 4.170 0.014 0.000 0.251 60 I C 2.903 178.999 176.117 -0.035 0.000 1.133 60 I CA 0.930 62.210 61.300 -0.034 0.000 1.413 60 I CB -0.326 37.653 38.000 -0.034 0.000 1.073 60 I HN 0.388 nan 8.210 nan 0.000 0.424 61 A N 1.000 123.795 122.820 -0.042 0.000 1.898 61 A HA -0.193 4.135 4.320 0.014 0.000 0.216 61 A C 2.327 179.892 177.584 -0.031 0.000 1.181 61 A CA 1.508 53.521 52.037 -0.039 0.000 0.620 61 A CB -0.308 18.662 19.000 -0.050 0.000 0.819 61 A HN 0.317 nan 8.150 nan 0.000 0.442 62 K N -0.398 119.983 120.400 -0.031 0.000 2.007 62 K HA -0.071 4.258 4.320 0.014 0.000 0.206 62 K C 1.844 178.429 176.600 -0.025 0.000 1.047 62 K CA 1.524 57.795 56.287 -0.027 0.000 0.937 62 K CB -0.149 32.334 32.500 -0.028 0.000 0.718 62 K HN 0.561 nan 8.250 nan 0.000 0.438 63 E N 0.340 120.523 120.200 -0.028 0.000 2.371 63 E HA -0.025 4.333 4.350 0.014 0.000 0.194 63 E C -0.211 176.372 176.600 -0.027 0.000 1.012 63 E CA 0.441 56.824 56.400 -0.029 0.000 0.860 63 E CB 0.612 30.292 29.700 -0.034 0.000 0.811 63 E HN -0.033 nan 8.360 nan 0.000 0.502 64 V N 2.573 122.472 119.914 -0.025 0.000 2.405 64 V HA 0.086 4.215 4.120 0.014 0.000 0.253 64 V C -1.790 174.295 176.094 -0.015 0.000 0.963 64 V CA -0.893 61.394 62.300 -0.020 0.000 1.003 64 V CB 0.945 32.756 31.823 -0.020 0.000 1.251 64 V HN 0.041 nan 8.190 nan 0.000 0.520 65 P HA -0.171 nan 4.420 nan 0.000 0.218 65 P C 0.981 178.278 177.300 -0.004 0.000 1.148 65 P CA 1.390 64.484 63.100 -0.010 0.000 0.822 65 P CB 0.640 32.334 31.700 -0.010 0.000 0.784 66 E N 0.752 120.950 120.200 -0.003 0.000 2.152 66 E HA 0.072 4.431 4.350 0.014 0.000 0.192 66 E C 1.294 177.898 176.600 0.006 0.000 0.983 66 E CA 0.491 56.892 56.400 0.001 0.000 0.818 66 E CB -0.934 28.765 29.700 -0.001 0.000 0.758 66 E HN 0.266 nan 8.360 nan 0.000 0.467 67 A N 1.578 124.401 122.820 0.006 0.000 2.462 67 A HA 0.169 4.497 4.320 0.014 0.000 0.243 67 A C -0.041 177.562 177.584 0.031 0.000 1.076 67 A CA -0.202 51.844 52.037 0.016 0.000 0.773 67 A CB 0.127 19.132 19.000 0.008 0.000 1.010 67 A HN 0.117 nan 8.150 nan 0.000 0.493 68 I N 4.110 124.718 120.570 0.063 0.000 2.268 68 I HA 0.127 4.306 4.170 0.014 0.000 0.290 68 I C 0.296 176.536 176.117 0.205 0.000 1.125 68 I CA -0.080 61.292 61.300 0.120 0.000 1.236 68 I CB 0.066 38.134 38.000 0.113 0.000 1.469 68 I HN 0.338 nan 8.210 nan 0.000 0.512 69 V N 6.257 126.214 119.914 0.071 0.000 2.498 69 V HA 0.828 4.957 4.120 0.014 0.000 0.279 69 V C 0.491 176.364 176.094 -0.367 0.000 1.048 69 V CA 0.152 62.418 62.300 -0.057 0.000 0.967 69 V CB 1.240 33.012 31.823 -0.086 0.000 0.988 69 V HN 0.851 nan 8.190 nan 0.000 0.473 70 G N 4.288 112.623 108.800 -0.777 0.000 2.798 70 G HA2 0.805 4.774 3.960 0.014 0.000 0.286 70 G HA3 0.805 4.774 3.960 0.014 0.000 0.286 70 G C -1.151 173.260 174.900 -0.814 0.000 1.389 70 G CA -0.308 43.839 45.100 -1.589 0.000 0.894 70 G HN 1.204 nan 8.290 nan 0.000 0.488 71 A N -1.084 121.345 122.820 -0.652 0.000 2.325 71 A HA 0.924 5.252 4.320 0.014 0.000 0.333 71 A C 0.402 177.868 177.584 -0.197 0.000 1.155 71 A CA 0.096 51.944 52.037 -0.315 0.000 0.814 71 A CB 1.407 20.269 19.000 -0.231 0.000 1.206 71 A HN 1.604 nan 8.150 nan 0.000 0.482 72 G N -0.935 107.791 108.800 -0.124 0.000 2.644 72 G HA2 0.527 4.495 3.960 0.014 0.000 0.307 72 G HA3 0.527 4.495 3.960 0.014 0.000 0.307 72 G C 0.034 174.880 174.900 -0.090 0.000 1.250 72 G CA 0.095 45.146 45.100 -0.082 0.000 0.996 72 G HN 1.470 nan 8.290 nan 0.000 0.489 73 T N -1.399 113.096 114.554 -0.098 0.000 3.946 73 T HA -0.211 4.147 4.350 0.014 0.000 0.356 73 T C 0.357 175.017 174.700 -0.067 0.000 0.758 73 T CA 0.706 62.752 62.100 -0.090 0.000 1.911 73 T CB -1.758 67.059 68.868 -0.084 0.000 1.835 73 T HN 0.687 nan 8.240 nan 0.000 0.807 74 V N 1.746 121.622 119.914 -0.063 0.000 2.427 74 V HA 0.238 4.367 4.120 0.014 0.000 0.268 74 V C 1.472 177.544 176.094 -0.037 0.000 1.046 74 V CA -0.102 62.166 62.300 -0.053 0.000 0.970 74 V CB 1.050 32.838 31.823 -0.059 0.000 1.001 74 V HN 0.536 nan 8.190 nan 0.000 0.476 75 L N 4.112 125.317 121.223 -0.030 0.000 2.556 75 L HA 0.306 4.654 4.340 0.014 0.000 0.226 75 L C 0.539 177.401 176.870 -0.014 0.000 1.089 75 L CA 0.132 54.961 54.840 -0.018 0.000 0.864 75 L CB -0.056 41.995 42.059 -0.014 0.000 1.067 75 L HN 0.853 nan 8.230 nan 0.000 0.477 76 N N -2.966 115.724 118.700 -0.017 0.000 2.732 76 N HA 0.330 5.079 4.740 0.014 0.000 0.259 76 N C -2.557 172.946 175.510 -0.013 0.000 1.402 76 N CA -1.716 51.327 53.050 -0.012 0.000 0.829 76 N CB 0.611 39.093 38.487 -0.008 0.000 1.495 76 N HN -0.412 nan 8.380 nan 0.000 0.511 77 P HA -0.208 nan 4.420 nan 0.000 0.218 77 P C 0.970 178.266 177.300 -0.006 0.000 1.146 77 P CA 1.695 64.794 63.100 -0.003 0.000 0.813 77 P CB 0.194 31.897 31.700 0.005 0.000 0.778 78 Q N -0.444 119.351 119.800 -0.009 0.000 2.096 78 Q HA -0.127 4.221 4.340 0.014 0.000 0.197 78 Q C 2.075 178.062 176.000 -0.020 0.000 0.964 78 Q CA 1.438 57.234 55.803 -0.012 0.000 0.838 78 Q CB -1.295 27.437 28.738 -0.010 0.000 0.906 78 Q HN 0.220 nan 8.270 nan 0.000 0.444 79 Q N -0.135 119.651 119.800 -0.024 0.000 2.167 79 Q HA -0.063 4.285 4.340 0.014 0.000 0.202 79 Q C 1.984 177.957 176.000 -0.044 0.000 0.970 79 Q CA 1.166 56.948 55.803 -0.035 0.000 0.855 79 Q CB -0.102 28.614 28.738 -0.037 0.000 0.911 79 Q HN 0.417 nan 8.270 nan 0.000 0.438 80 L N 0.530 121.730 121.223 -0.038 0.000 2.027 80 L HA -0.098 4.250 4.340 0.014 0.000 0.206 80 L C 2.133 178.977 176.870 -0.043 0.000 1.074 80 L CA 2.067 56.880 54.840 -0.044 0.000 0.745 80 L CB -0.698 41.344 42.059 -0.028 0.000 0.898 80 L HN 0.084 nan 8.230 nan 0.000 0.433 81 A N -0.850 121.953 122.820 -0.028 0.000 1.898 81 A HA -0.244 4.084 4.320 0.014 0.000 0.216 81 A C 2.325 179.889 177.584 -0.034 0.000 1.181 81 A CA 1.660 53.682 52.037 -0.024 0.000 0.620 81 A CB -0.745 18.247 19.000 -0.013 0.000 0.819 81 A HN 0.631 nan 8.150 nan 0.000 0.442 82 E N 0.179 120.357 120.200 -0.037 0.000 2.058 82 E HA -0.172 4.186 4.350 0.014 0.000 0.194 82 E C 1.972 178.538 176.600 -0.056 0.000 0.997 82 E CA 2.095 58.471 56.400 -0.041 0.000 0.801 82 E CB -0.209 29.468 29.700 -0.039 0.000 0.746 82 E HN 0.549 nan 8.360 nan 0.000 0.450 83 V N -1.576 118.295 119.914 -0.071 0.000 2.667 83 V HA -0.095 4.033 4.120 0.014 0.000 0.252 83 V C 2.114 178.147 176.094 -0.101 0.000 1.065 83 V CA 1.815 64.057 62.300 -0.096 0.000 1.083 83 V CB -0.701 31.047 31.823 -0.125 0.000 0.692 83 V HN 0.130 nan 8.190 nan 0.000 0.468 84 T N 0.010 114.513 114.554 -0.085 0.000 2.821 84 T HA -0.106 4.253 4.350 0.014 0.000 0.267 84 T C 1.923 176.586 174.700 -0.061 0.000 1.046 84 T CA 1.736 63.789 62.100 -0.077 0.000 1.139 84 T CB -0.294 68.540 68.868 -0.057 0.000 0.871 84 T HN 0.499 nan 8.240 nan 0.000 0.454 85 E N 1.183 121.353 120.200 -0.050 0.000 2.107 85 E HA 0.052 4.411 4.350 0.014 0.000 0.191 85 E C 2.187 178.760 176.600 -0.046 0.000 0.982 85 E CA 0.697 57.073 56.400 -0.040 0.000 0.809 85 E CB -0.230 29.450 29.700 -0.032 0.000 0.756 85 E HN 0.456 nan 8.360 nan 0.000 0.459 86 A N -0.284 122.502 122.820 -0.057 0.000 2.252 86 A HA 0.223 4.552 4.320 0.014 0.000 0.207 86 A C 1.494 179.036 177.584 -0.069 0.000 1.194 86 A CA 1.095 53.095 52.037 -0.060 0.000 0.809 86 A CB -0.348 18.612 19.000 -0.067 0.000 0.814 86 A HN 0.276 nan 8.150 nan 0.000 0.482 87 G N -2.107 106.650 108.800 -0.072 0.000 2.141 87 G HA2 0.102 4.071 3.960 0.014 0.000 0.231 87 G HA3 0.102 4.071 3.960 0.014 0.000 0.231 87 G C 0.402 175.238 174.900 -0.107 0.000 0.984 87 G CA 0.178 45.233 45.100 -0.075 0.000 0.660 87 G HN 1.617 nan 8.290 nan 0.000 0.525 88 A N -0.210 122.524 122.820 -0.143 0.000 2.511 88 A HA 0.568 4.896 4.320 0.014 0.000 0.242 88 A C 1.218 178.684 177.584 -0.198 0.000 1.069 88 A CA 1.173 53.075 52.037 -0.225 0.000 0.763 88 A CB 0.255 19.093 19.000 -0.269 0.000 1.001 88 A HN 0.552 nan 8.150 nan 0.000 0.498 89 Q N 0.376 120.050 119.800 -0.211 0.000 2.402 89 Q HA 0.224 4.572 4.340 0.014 0.000 0.206 89 Q C -0.557 175.444 176.000 0.001 0.000 0.919 89 Q CA 0.661 56.425 55.803 -0.064 0.000 0.923 89 Q CB 0.177 28.948 28.738 0.055 0.000 1.048 89 Q HN 0.848 nan 8.270 nan 0.000 0.515 90 F N -2.574 117.281 119.950 -0.158 0.000 2.741 90 F HA 0.800 5.335 4.527 0.014 0.000 0.313 90 F C -1.809 173.884 175.800 -0.178 0.000 1.153 90 F CA -1.745 56.130 58.000 -0.210 0.000 0.931 90 F CB 0.862 39.746 39.000 -0.193 0.000 1.335 90 F HN -0.288 nan 8.300 nan 0.000 0.460 91 A N 1.953 124.778 122.820 0.008 0.000 2.393 91 A HA 0.863 5.191 4.320 0.014 0.000 0.306 91 A C -1.511 176.108 177.584 0.057 0.000 1.050 91 A CA -0.742 51.260 52.037 -0.059 0.000 0.724 91 A CB 1.206 20.140 19.000 -0.110 0.000 1.248 91 A HN 0.789 nan 8.150 nan 0.000 0.424 92 I N 1.816 122.414 120.570 0.046 0.000 2.545 92 I HA 0.514 4.693 4.170 0.014 0.000 0.292 92 I C 0.187 176.293 176.117 -0.018 0.000 1.040 92 I CA -0.496 60.830 61.300 0.043 0.000 1.068 92 I CB 2.553 40.604 38.000 0.085 0.000 1.251 92 I HN 0.745 nan 8.210 nan 0.000 0.424 93 S N 5.181 120.872 115.700 -0.016 0.000 2.568 93 S HA 0.553 5.032 4.470 0.014 0.000 0.293 93 S C -2.137 172.436 174.600 -0.046 0.000 1.089 93 S CA -1.360 56.821 58.200 -0.033 0.000 0.945 93 S CB 2.251 65.448 63.200 -0.006 0.000 1.077 93 S HN 0.432 nan 8.310 nan 0.000 0.485 94 P HA 0.155 nan 4.420 nan 0.000 0.221 94 P C 0.701 178.060 177.300 0.098 0.000 1.150 94 P CA 1.076 64.104 63.100 -0.120 0.000 0.800 94 P CB -0.117 31.496 31.700 -0.145 0.000 0.787 95 G N -0.666 108.182 108.800 0.081 0.000 2.788 95 G HA2 0.576 4.545 3.960 0.014 0.000 0.293 95 G HA3 0.576 4.545 3.960 0.014 0.000 0.293 95 G C -1.779 173.169 174.900 0.080 0.000 1.392 95 G CA -0.625 44.540 45.100 0.107 0.000 0.810 95 G HN 0.132 nan 8.290 nan 0.000 0.508 96 L N -1.434 119.836 121.223 0.079 0.000 2.333 96 L HA 0.983 5.332 4.340 0.014 0.000 0.263 96 L C 0.133 177.017 176.870 0.024 0.000 1.014 96 L CA -0.996 53.875 54.840 0.052 0.000 0.820 96 L CB 1.562 43.670 42.059 0.083 0.000 1.352 96 L HN 0.871 nan 8.230 nan 0.000 0.421 97 T N -3.465 111.081 114.554 -0.013 0.000 2.864 97 T HA 0.490 4.848 4.350 0.014 0.000 0.299 97 T C 0.395 175.046 174.700 -0.082 0.000 1.166 97 T CA -0.562 61.526 62.100 -0.020 0.000 1.007 97 T CB 1.765 70.629 68.868 -0.008 0.000 1.219 97 T HN 0.714 nan 8.240 nan 0.000 0.506 98 E N 0.474 120.640 120.200 -0.058 0.000 2.072 98 E HA -0.023 4.335 4.350 0.014 0.000 0.191 98 E C -0.960 175.577 176.600 -0.105 0.000 0.985 98 E CA 1.071 57.405 56.400 -0.110 0.000 0.801 98 E CB -1.015 28.723 29.700 0.064 0.000 0.750 98 E HN 0.522 nan 8.360 nan 0.000 0.452 99 P HA -0.161 nan 4.420 nan 0.000 0.217 99 P C 1.485 178.764 177.300 -0.036 0.000 1.150 99 P CA 0.823 63.915 63.100 -0.013 0.000 0.832 99 P CB 0.055 31.757 31.700 0.002 0.000 0.787 100 L N -1.041 120.149 121.223 -0.055 0.000 2.056 100 L HA -0.097 4.251 4.340 0.014 0.000 0.207 100 L C 2.107 178.932 176.870 -0.075 0.000 1.078 100 L CA 1.734 56.545 54.840 -0.048 0.000 0.749 100 L CB -1.359 40.678 42.059 -0.037 0.000 0.901 100 L HN -0.119 nan 8.230 nan 0.000 0.433 101 L N -0.590 120.515 121.223 -0.197 0.000 2.046 101 L HA -0.228 4.121 4.340 0.014 0.000 0.208 101 L C 2.657 179.408 176.870 -0.199 0.000 1.077 101 L CA 1.552 56.199 54.840 -0.322 0.000 0.747 101 L CB -0.575 40.946 42.059 -0.897 0.000 0.896 101 L HN 0.309 nan 8.230 nan 0.000 0.432 102 K N 0.231 120.542 120.400 -0.149 0.000 1.985 102 K HA -0.184 4.145 4.320 0.014 0.000 0.210 102 K C 2.172 178.821 176.600 0.082 0.000 1.047 102 K CA 1.426 57.763 56.287 0.083 0.000 0.932 102 K CB -0.162 32.410 32.500 0.120 0.000 0.716 102 K HN 0.249 nan 8.250 nan 0.000 0.439 103 A N 0.976 123.826 122.820 0.049 0.000 1.978 103 A HA -0.155 4.173 4.320 0.014 0.000 0.220 103 A C 2.239 179.878 177.584 0.093 0.000 1.170 103 A CA 1.996 54.068 52.037 0.058 0.000 0.636 103 A CB -0.715 18.305 19.000 0.032 0.000 0.810 103 A HN 0.509 nan 8.150 nan 0.000 0.448 104 A N -0.116 122.770 122.820 0.109 0.000 1.841 104 A HA -0.109 4.219 4.320 0.014 0.000 0.214 104 A C 2.487 180.293 177.584 0.369 0.000 1.195 104 A CA 2.698 54.860 52.037 0.208 0.000 0.611 104 A CB -1.605 17.523 19.000 0.213 0.000 0.835 104 A HN 0.850 nan 8.150 nan 0.000 0.443 105 T N -1.643 113.075 114.554 0.273 0.000 2.778 105 T HA -0.182 4.176 4.350 0.014 0.000 0.269 105 T C 1.442 176.217 174.700 0.124 0.000 1.050 105 T CA 1.815 63.995 62.100 0.135 0.000 1.137 105 T CB -0.451 68.448 68.868 0.052 0.000 0.860 105 T HN 0.635 nan 8.240 nan 0.000 0.468 106 E N 1.023 121.306 120.200 0.139 0.000 2.371 106 E HA 0.226 4.584 4.350 0.014 0.000 0.194 106 E C 1.602 178.282 176.600 0.132 0.000 1.012 106 E CA 0.120 56.583 56.400 0.105 0.000 0.860 106 E CB -0.099 29.650 29.700 0.081 0.000 0.811 106 E HN 0.698 nan 8.360 nan 0.000 0.502 107 G N 0.377 109.290 108.800 0.188 0.000 2.489 107 G HA2 0.046 4.015 3.960 0.014 0.000 0.271 107 G HA3 0.046 4.015 3.960 0.014 0.000 0.271 107 G C 0.935 175.966 174.900 0.219 0.000 1.427 107 G CA 0.522 45.719 45.100 0.162 0.000 1.057 107 G HN 0.194 nan 8.290 nan 0.000 0.532 108 T N -2.539 112.092 114.554 0.129 0.000 2.964 108 T HA 0.247 4.605 4.350 0.014 0.000 0.249 108 T C 1.159 175.845 174.700 -0.024 0.000 1.000 108 T CA 0.296 62.469 62.100 0.122 0.000 0.992 108 T CB -0.305 68.599 68.868 0.060 0.000 1.087 108 T HN 0.614 nan 8.240 nan 0.000 0.489 109 I N 0.712 121.168 120.570 -0.191 0.000 2.566 109 I HA 0.630 4.809 4.170 0.014 0.000 0.303 109 I C -2.830 172.713 176.117 -0.957 0.000 0.983 109 I CA -3.135 57.926 61.300 -0.398 0.000 1.235 109 I CB 1.434 39.290 38.000 -0.241 0.000 1.386 109 I HN -0.230 nan 8.210 nan 0.000 0.494 110 P HA 0.150 nan 4.420 nan 0.000 0.271 110 P C -1.036 175.704 177.300 -0.933 0.000 1.216 110 P CA -0.220 61.819 63.100 -1.767 0.000 0.771 110 P CB 1.615 32.783 31.700 -0.886 0.000 0.864 111 L N 4.622 125.325 121.223 -0.867 0.000 2.313 111 L HA 0.499 4.847 4.340 0.014 0.000 0.283 111 L C -0.661 176.134 176.870 -0.125 0.000 1.013 111 L CA -0.515 54.179 54.840 -0.243 0.000 0.816 111 L CB 0.867 42.909 42.059 -0.029 0.000 1.236 111 L HN 0.230 nan 8.230 nan 0.000 0.419 112 I N 7.984 128.502 120.570 -0.086 0.000 2.460 112 I HA 0.374 4.553 4.170 0.014 0.000 0.277 112 I C -2.237 173.874 176.117 -0.010 0.000 1.057 112 I CA -1.538 59.710 61.300 -0.087 0.000 1.179 112 I CB 1.270 39.221 38.000 -0.082 0.000 1.329 112 I HN 0.504 nan 8.210 nan 0.000 0.478 113 P HA 0.229 nan 4.420 nan 0.000 0.282 113 P C 0.024 177.467 177.300 0.239 0.000 1.249 113 P CA -0.119 63.048 63.100 0.113 0.000 0.806 113 P CB 1.545 33.322 31.700 0.128 0.000 0.984 114 G N 2.052 110.976 108.800 0.207 0.000 2.448 114 G HA2 0.568 4.537 3.960 0.014 0.000 0.285 114 G HA3 0.568 4.537 3.960 0.014 0.000 0.285 114 G C -0.373 174.694 174.900 0.279 0.000 1.176 114 G CA -0.503 44.762 45.100 0.275 0.000 0.852 114 G HN 0.586 nan 8.290 nan 0.000 0.530 115 I N -1.957 118.793 120.570 0.300 0.000 2.969 115 I HA 0.704 4.883 4.170 0.014 0.000 0.307 115 I C 0.228 176.409 176.117 0.108 0.000 1.149 115 I CA -0.813 60.606 61.300 0.199 0.000 1.008 115 I CB 2.065 40.165 38.000 0.167 0.000 1.232 115 I HN 0.243 nan 8.210 nan 0.000 0.435 116 S N 0.108 115.821 115.700 0.022 0.000 2.670 116 S HA 0.217 4.696 4.470 0.014 0.000 0.241 116 S C 0.640 175.247 174.600 0.012 0.000 1.077 116 S CA 0.628 58.763 58.200 -0.109 0.000 0.899 116 S CB 0.309 63.427 63.200 -0.136 0.000 0.835 116 S HN 0.958 nan 8.310 nan 0.000 0.481 117 T N -0.410 114.165 114.554 0.035 0.000 2.942 117 T HA 0.524 4.882 4.350 0.014 0.000 0.289 117 T C 1.295 176.002 174.700 0.012 0.000 1.044 117 T CA -0.224 61.900 62.100 0.040 0.000 1.023 117 T CB 1.507 70.389 68.868 0.023 0.000 1.123 117 T HN 0.034 nan 8.240 nan 0.000 0.512 118 V N -0.675 119.244 119.914 0.009 0.000 2.809 118 V HA 0.013 4.141 4.120 0.014 0.000 0.256 118 V C 2.295 178.354 176.094 -0.057 0.000 1.080 118 V CA 1.556 63.815 62.300 -0.068 0.000 1.102 118 V CB -1.438 30.433 31.823 0.080 0.000 0.705 118 V HN 0.828 nan 8.190 nan 0.000 0.475 119 S N 0.552 116.256 115.700 0.007 0.000 2.383 119 S HA -0.127 4.352 4.470 0.014 0.000 0.227 119 S C 1.894 176.495 174.600 0.002 0.000 1.026 119 S CA 1.823 60.037 58.200 0.023 0.000 0.981 119 S CB -0.246 62.977 63.200 0.037 0.000 0.818 119 S HN 0.791 nan 8.310 nan 0.000 0.472 120 E N 0.696 120.890 120.200 -0.010 0.000 2.072 120 E HA -0.074 4.285 4.350 0.014 0.000 0.190 120 E C 2.062 178.620 176.600 -0.070 0.000 0.982 120 E CA 0.679 57.078 56.400 -0.001 0.000 0.803 120 E CB -0.207 29.507 29.700 0.023 0.000 0.755 120 E HN 0.255 nan 8.360 nan 0.000 0.453 121 L N 0.707 121.812 121.223 -0.197 0.000 2.042 121 L HA -0.179 4.170 4.340 0.014 0.000 0.210 121 L C 2.114 178.765 176.870 -0.365 0.000 1.076 121 L CA 1.755 56.301 54.840 -0.489 0.000 0.749 121 L CB -0.241 41.445 42.059 -0.621 0.000 0.893 121 L HN 0.137 nan 8.230 nan 0.000 0.432 122 M N -1.495 117.985 119.600 -0.200 0.000 2.159 122 M HA -0.180 4.309 4.480 0.014 0.000 0.263 122 M C 2.088 178.424 176.300 0.060 0.000 1.063 122 M CA 1.533 56.814 55.300 -0.031 0.000 1.110 122 M CB -0.456 32.181 32.600 0.061 0.000 1.374 122 M HN 0.401 nan 8.290 nan 0.000 0.411 123 L N 0.529 121.797 121.223 0.075 0.000 2.017 123 L HA -0.046 4.302 4.340 0.014 0.000 0.208 123 L C 2.282 179.314 176.870 0.270 0.000 1.073 123 L CA 2.230 57.169 54.840 0.166 0.000 0.745 123 L CB -1.331 40.811 42.059 0.138 0.000 0.894 123 L HN 0.246 nan 8.230 nan 0.000 0.432 124 G N -0.695 108.246 108.800 0.234 0.000 2.418 124 G HA2 -0.294 3.674 3.960 0.014 0.000 0.217 124 G HA3 -0.294 3.674 3.960 0.014 0.000 0.217 124 G C 1.548 176.709 174.900 0.435 0.000 1.158 124 G CA 1.090 46.439 45.100 0.414 0.000 0.771 124 G HN 0.446 nan 8.290 nan 0.000 0.545 125 M N 0.545 120.332 119.600 0.312 0.000 2.213 125 M HA -0.015 4.474 4.480 0.014 0.000 0.263 125 M C 1.805 178.212 176.300 0.178 0.000 1.062 125 M CA 1.074 56.525 55.300 0.252 0.000 1.105 125 M CB -0.180 32.513 32.600 0.156 0.000 1.385 125 M HN 0.027 nan 8.290 nan 0.000 0.417 126 D N -0.459 120.041 120.400 0.167 0.000 2.263 126 D HA -0.129 4.520 4.640 0.014 0.000 0.208 126 D C 1.051 177.328 176.300 -0.038 0.000 0.971 126 D CA 1.285 55.319 54.000 0.057 0.000 0.867 126 D CB -0.115 40.709 40.800 0.039 0.000 0.929 126 D HN 0.412 nan 8.370 nan 0.000 0.492 127 Y N -0.641 119.691 120.300 0.054 0.000 2.468 127 Y HA 0.291 4.849 4.550 0.015 0.000 0.268 127 Y C 1.811 177.695 175.900 -0.026 0.000 1.177 127 Y CA 0.265 58.376 58.100 0.018 0.000 1.265 127 Y CB 0.642 39.125 38.460 0.038 0.000 1.103 127 Y HN 0.011 nan 8.280 nan 0.000 0.522 128 G N 0.209 109.066 108.800 0.096 0.000 2.157 128 G HA2 -0.269 3.699 3.960 0.014 0.000 0.248 128 G HA3 -0.269 3.699 3.960 0.014 0.000 0.248 128 G C 0.122 175.024 174.900 0.002 0.000 0.979 128 G CA -0.030 45.081 45.100 0.018 0.000 0.650 128 G HN 0.223 nan 8.290 nan 0.000 0.529 129 L N -0.359 120.903 121.223 0.066 0.000 2.417 129 L HA 0.453 4.801 4.340 0.014 0.000 0.268 129 L C 1.353 178.237 176.870 0.023 0.000 1.158 129 L CA -0.241 54.567 54.840 -0.054 0.000 0.819 129 L CB 0.857 42.790 42.059 -0.210 0.000 1.112 129 L HN -0.070 nan 8.230 nan 0.000 0.458 130 K N 0.740 121.070 120.400 -0.117 0.000 2.502 130 K HA 0.222 4.550 4.320 0.014 0.000 0.211 130 K C -0.322 176.228 176.600 -0.083 0.000 1.259 130 K CA 0.136 56.445 56.287 0.037 0.000 0.983 130 K CB 1.006 33.519 32.500 0.023 0.000 1.054 130 K HN 0.484 nan 8.250 nan 0.000 0.572 131 E N 0.216 120.174 120.200 -0.403 0.000 2.183 131 E HA 0.526 4.885 4.350 0.014 0.000 0.271 131 E C -1.076 175.107 176.600 -0.696 0.000 0.919 131 E CA -0.373 55.821 56.400 -0.344 0.000 0.781 131 E CB 1.077 30.665 29.700 -0.187 0.000 1.140 131 E HN -0.172 nan 8.360 nan 0.000 0.402 132 F N 0.431 120.281 119.950 -0.167 0.000 2.626 132 F HA 0.439 4.974 4.527 0.014 0.000 0.311 132 F C 0.019 175.945 175.800 0.209 0.000 1.088 132 F CA -1.132 56.872 58.000 0.007 0.000 0.949 132 F CB 1.492 40.494 39.000 0.003 0.000 1.322 132 F HN 0.107 nan 8.300 nan 0.000 0.461 133 K N 1.136 121.802 120.400 0.443 0.000 2.143 133 K HA 0.467 4.795 4.320 0.014 0.000 0.272 133 K C -1.705 175.240 176.600 0.574 0.000 1.001 133 K CA -0.351 56.177 56.287 0.401 0.000 0.915 133 K CB 0.862 33.504 32.500 0.236 0.000 1.047 133 K HN 0.567 nan 8.250 nan 0.000 0.458 134 F N 6.430 126.587 119.950 0.345 0.000 2.311 134 F HA 0.385 4.920 4.527 0.014 0.000 0.371 134 F C -1.806 174.132 175.800 0.231 0.000 1.083 134 F CA -1.125 57.013 58.000 0.231 0.000 1.113 134 F CB 0.270 39.301 39.000 0.052 0.000 1.349 134 F HN 0.475 nan 8.300 nan 0.000 0.470 135 F N 8.464 128.311 119.950 -0.171 0.000 2.569 135 F HA 0.687 5.222 4.527 0.014 0.000 0.312 135 F C -2.792 172.868 175.800 -0.232 0.000 1.109 135 F CA -2.607 55.290 58.000 -0.172 0.000 0.919 135 F CB 2.171 41.149 39.000 -0.037 0.000 1.211 135 F HN 0.188 nan 8.300 nan 0.000 0.446 136 P HA 0.245 nan 4.420 nan 0.000 0.293 136 P C -0.120 176.863 177.300 -0.529 0.000 1.313 136 P CA 0.010 62.435 63.100 -1.126 0.000 0.787 136 P CB 1.505 32.487 31.700 -1.198 0.000 0.910 137 A N 5.384 128.040 122.820 -0.273 0.000 1.894 137 A HA -0.281 4.047 4.320 0.014 0.000 0.220 137 A C 2.063 179.656 177.584 0.015 0.000 1.237 137 A CA 1.853 53.842 52.037 -0.080 0.000 0.660 137 A CB -1.173 17.858 19.000 0.051 0.000 0.835 137 A HN 0.501 nan 8.150 nan 0.000 0.461 138 E N -0.467 119.741 120.200 0.013 0.000 2.038 138 E HA -0.168 4.191 4.350 0.014 0.000 0.195 138 E C 2.416 178.998 176.600 -0.030 0.000 1.000 138 E CA 1.417 57.845 56.400 0.046 0.000 0.803 138 E CB -0.932 28.783 29.700 0.025 0.000 0.750 138 E HN 0.625 nan 8.360 nan 0.000 0.448 139 A N 1.994 124.739 122.820 -0.124 0.000 1.940 139 A HA -0.204 4.125 4.320 0.014 0.000 0.219 139 A C 1.824 179.324 177.584 -0.141 0.000 1.176 139 A CA 1.640 53.593 52.037 -0.141 0.000 0.631 139 A CB -0.538 18.339 19.000 -0.205 0.000 0.814 139 A HN 0.148 nan 8.150 nan 0.000 0.446 140 N N -0.862 117.703 118.700 -0.224 0.000 2.520 140 N HA 0.084 4.832 4.740 0.014 0.000 0.185 140 N C 1.138 176.655 175.510 0.011 0.000 1.068 140 N CA 1.284 54.202 53.050 -0.220 0.000 0.911 140 N CB 0.085 38.149 38.487 -0.705 0.000 0.961 140 N HN 0.742 nan 8.380 nan 0.000 0.446 141 G N -1.458 107.373 108.800 0.052 0.000 2.183 141 G HA2 -0.024 3.945 3.960 0.014 0.000 0.168 141 G HA3 -0.024 3.945 3.960 0.014 0.000 0.168 141 G C 0.652 175.633 174.900 0.134 0.000 1.008 141 G CA 0.246 45.400 45.100 0.090 0.000 0.677 141 G HN 0.640 nan 8.290 nan 0.000 0.498 142 G N -0.666 108.276 108.800 0.236 0.000 2.582 142 G HA2 -0.173 3.795 3.960 0.014 0.000 0.300 142 G HA3 -0.173 3.795 3.960 0.014 0.000 0.300 142 G C 1.400 176.319 174.900 0.031 0.000 1.300 142 G CA 1.664 46.925 45.100 0.269 0.000 0.959 142 G HN 1.275 nan 8.290 nan 0.000 0.548 143 V N 1.227 120.946 119.914 -0.324 0.000 2.278 143 V HA -0.244 3.884 4.120 0.014 0.000 0.251 143 V C 3.054 179.020 176.094 -0.214 0.000 1.062 143 V CA 3.026 65.068 62.300 -0.430 0.000 1.038 143 V CB -0.600 30.948 31.823 -0.459 0.000 0.646 143 V HN 0.657 nan 8.190 nan 0.000 0.447 144 K N 0.240 120.564 120.400 -0.127 0.000 2.063 144 K HA -0.167 4.161 4.320 0.014 0.000 0.208 144 K C 2.306 178.867 176.600 -0.065 0.000 1.048 144 K CA 1.740 57.980 56.287 -0.078 0.000 0.928 144 K CB -0.910 31.565 32.500 -0.043 0.000 0.713 144 K HN 0.520 nan 8.250 nan 0.000 0.442 145 A N 1.497 124.297 122.820 -0.033 0.000 1.877 145 A HA -0.136 4.193 4.320 0.014 0.000 0.216 145 A C 2.393 179.879 177.584 -0.164 0.000 1.186 145 A CA 1.352 53.382 52.037 -0.011 0.000 0.620 145 A CB -0.736 18.368 19.000 0.174 0.000 0.822 145 A HN 0.202 nan 8.150 nan 0.000 0.443 146 L N -0.915 120.105 121.223 -0.338 0.000 2.083 146 L HA -0.262 4.086 4.340 0.014 0.000 0.209 146 L C 2.877 179.609 176.870 -0.230 0.000 1.083 146 L CA 1.572 56.116 54.840 -0.493 0.000 0.752 146 L CB -0.492 41.235 42.059 -0.554 0.000 0.899 146 L HN 0.500 nan 8.230 nan 0.000 0.433 147 Q N -0.655 119.052 119.800 -0.155 0.000 2.119 147 Q HA -0.160 4.188 4.340 0.014 0.000 0.201 147 Q C 2.424 178.397 176.000 -0.045 0.000 0.972 147 Q CA 1.432 57.185 55.803 -0.084 0.000 0.847 147 Q CB -0.167 28.524 28.738 -0.077 0.000 0.903 147 Q HN 0.575 nan 8.270 nan 0.000 0.433 148 A N 0.748 123.542 122.820 -0.043 0.000 1.898 148 A HA -0.137 4.192 4.320 0.014 0.000 0.216 148 A C 1.981 179.586 177.584 0.034 0.000 1.181 148 A CA 0.951 52.985 52.037 -0.004 0.000 0.620 148 A CB -0.519 18.482 19.000 0.002 0.000 0.819 148 A HN 0.298 nan 8.150 nan 0.000 0.442 149 I N 0.005 120.590 120.570 0.026 0.000 2.361 149 I HA -0.266 3.913 4.170 0.014 0.000 0.251 149 I C 2.800 179.051 176.117 0.223 0.000 1.133 149 I CA 0.915 62.298 61.300 0.138 0.000 1.413 149 I CB -0.257 37.745 38.000 0.003 0.000 1.073 149 I HN 0.349 nan 8.210 nan 0.000 0.424 150 A N 0.954 123.843 122.820 0.114 0.000 2.125 150 A HA -0.082 4.246 4.320 0.014 0.000 0.219 150 A C 2.360 179.995 177.584 0.085 0.000 1.156 150 A CA 1.605 53.717 52.037 0.124 0.000 0.671 150 A CB -1.168 17.871 19.000 0.065 0.000 0.794 150 A HN 0.473 nan 8.150 nan 0.000 0.459 151 G N 0.816 109.647 108.800 0.053 0.000 2.484 151 G HA2 -0.140 3.829 3.960 0.014 0.000 0.215 151 G HA3 -0.140 3.829 3.960 0.014 0.000 0.215 151 G C 0.158 175.021 174.900 -0.062 0.000 1.219 151 G CA 1.192 46.292 45.100 -0.001 0.000 0.791 151 G HN 0.575 nan 8.290 nan 0.000 0.550 152 P HA 0.121 nan 4.420 nan 0.000 0.227 152 P C -0.312 176.577 177.300 -0.686 0.000 1.161 152 P CA 0.512 63.336 63.100 -0.459 0.000 0.788 152 P CB 0.124 31.447 31.700 -0.628 0.000 0.822 153 F N 0.684 120.655 119.950 0.034 0.000 2.523 153 F HA 0.236 4.772 4.527 0.014 0.000 0.322 153 F C 1.679 177.511 175.800 0.054 0.000 1.361 153 F CA -0.578 57.449 58.000 0.044 0.000 1.151 153 F CB 0.163 39.197 39.000 0.057 0.000 1.391 153 F HN -0.185 nan 8.300 nan 0.000 0.566 154 S N -0.639 115.140 115.700 0.130 0.000 2.423 154 S HA -0.155 4.324 4.470 0.014 0.000 0.231 154 S C 1.638 176.300 174.600 0.105 0.000 1.014 154 S CA 0.893 59.154 58.200 0.102 0.000 0.965 154 S CB -0.037 63.191 63.200 0.047 0.000 0.785 154 S HN 0.490 nan 8.310 nan 0.000 0.495 155 Q N 0.758 120.624 119.800 0.110 0.000 2.354 155 Q HA 0.282 4.630 4.340 0.014 0.000 0.203 155 Q C 0.417 176.466 176.000 0.082 0.000 0.933 155 Q CA 0.153 56.008 55.803 0.086 0.000 0.901 155 Q CB -0.131 28.653 28.738 0.077 0.000 1.007 155 Q HN 0.448 nan 8.270 nan 0.000 0.495 156 V N 2.931 122.906 119.914 0.103 0.000 2.655 156 V HA 0.028 4.157 4.120 0.014 0.000 0.300 156 V C 0.514 176.558 176.094 -0.084 0.000 1.044 156 V CA 0.265 62.565 62.300 -0.001 0.000 1.095 156 V CB 0.683 32.463 31.823 -0.072 0.000 0.952 156 V HN 0.119 nan 8.190 nan 0.000 0.485 157 R N 3.402 123.792 120.500 -0.183 0.000 2.637 157 R HA 0.644 4.993 4.340 0.014 0.000 0.291 157 R C -1.192 174.943 176.300 -0.275 0.000 0.963 157 R CA -0.451 55.582 56.100 -0.112 0.000 0.901 157 R CB 1.820 32.111 30.300 -0.015 0.000 1.160 157 R HN 0.525 nan 8.270 nan 0.000 0.457 158 F N -0.446 119.578 119.950 0.123 0.000 2.631 158 F HA 0.463 4.998 4.527 0.014 0.000 0.328 158 F C 0.146 176.025 175.800 0.132 0.000 1.067 158 F CA -0.939 57.153 58.000 0.153 0.000 0.969 158 F CB 1.651 40.721 39.000 0.117 0.000 1.332 158 F HN 0.353 nan 8.300 nan 0.000 0.490 159 C N 4.866 124.405 119.300 0.400 0.000 2.814 159 C HA 0.503 4.972 4.460 0.014 0.000 0.269 159 C C -2.702 172.465 174.990 0.296 0.000 1.090 159 C CA -2.283 56.888 59.018 0.255 0.000 1.492 159 C CB -0.663 27.166 27.740 0.148 0.000 1.825 159 C HN 0.414 nan 8.230 nan 0.000 0.442 160 P HA 0.337 nan 4.420 nan 0.000 0.271 160 P C -0.394 176.974 177.300 0.114 0.000 1.216 160 P CA 0.798 64.053 63.100 0.259 0.000 0.776 160 P CB 1.167 32.979 31.700 0.187 0.000 0.881 161 T N 0.559 115.212 114.554 0.166 0.000 2.923 161 T HA 0.664 5.022 4.350 0.014 0.000 0.311 161 T C -0.461 174.395 174.700 0.259 0.000 1.183 161 T CA -0.070 62.139 62.100 0.181 0.000 1.020 161 T CB 1.708 70.697 68.868 0.201 0.000 1.165 161 T HN 0.704 nan 8.240 nan 0.000 0.482 162 G N 0.399 109.324 108.800 0.208 0.000 3.224 162 G HA2 0.414 4.382 3.960 0.014 0.000 0.684 162 G HA3 0.414 4.382 3.960 0.014 0.000 0.684 162 G C 0.671 175.590 174.900 0.032 0.000 1.180 162 G CA 0.117 45.308 45.100 0.151 0.000 1.099 162 G HN 1.850 nan 8.290 nan 0.000 0.476 163 G N 0.158 108.990 108.800 0.054 0.000 2.137 163 G HA2 -0.085 3.884 3.960 0.014 0.000 0.237 163 G HA3 -0.085 3.884 3.960 0.014 0.000 0.237 163 G C 0.296 175.214 174.900 0.030 0.000 1.002 163 G CA 0.419 45.539 45.100 0.033 0.000 0.702 163 G HN 1.530 nan 8.290 nan 0.000 0.515 164 I N 1.628 122.224 120.570 0.043 0.000 2.359 164 I HA 0.664 4.843 4.170 0.014 0.000 0.294 164 I C 0.703 176.837 176.117 0.028 0.000 0.987 164 I CA -0.356 60.965 61.300 0.035 0.000 1.225 164 I CB 1.096 39.120 38.000 0.040 0.000 1.366 164 I HN 0.486 nan 8.210 nan 0.000 0.466 165 S N 6.861 122.431 115.700 -0.215 0.000 2.638 165 S HA 0.590 5.068 4.470 0.014 0.000 0.274 165 S C -2.374 171.646 174.600 -0.967 0.000 1.157 165 S CA -1.102 56.625 58.200 -0.788 0.000 0.826 165 S CB 2.225 65.136 63.200 -0.482 0.000 1.139 165 S HN 0.395 nan 8.310 nan 0.000 0.474 166 P HA -0.080 nan 4.420 nan 0.000 0.222 166 P C 1.236 178.397 177.300 -0.232 0.000 1.142 166 P CA 1.638 64.179 63.100 -0.932 0.000 0.788 166 P CB -0.359 30.871 31.700 -0.783 0.000 0.767 167 A N 0.594 123.268 122.820 -0.243 0.000 2.119 167 A HA -0.107 4.221 4.320 0.014 0.000 0.216 167 A C 1.672 179.274 177.584 0.030 0.000 1.152 167 A CA 1.546 53.537 52.037 -0.077 0.000 0.708 167 A CB -0.730 18.212 19.000 -0.097 0.000 0.805 167 A HN 0.380 nan 8.150 nan 0.000 0.460 168 N N -2.525 116.227 118.700 0.087 0.000 2.008 168 N HA -0.058 4.690 4.740 0.014 0.000 0.228 168 N C 1.058 176.780 175.510 0.353 0.000 1.375 168 N CA 0.447 53.613 53.050 0.194 0.000 0.856 168 N CB -1.000 37.603 38.487 0.193 0.000 1.096 168 N HN 0.592 nan 8.380 nan 0.000 0.489 169 Y N 0.913 121.256 120.300 0.072 0.000 2.384 169 Y HA 0.061 4.620 4.550 0.015 0.000 0.289 169 Y C 1.760 177.777 175.900 0.195 0.000 1.152 169 Y CA 0.476 58.669 58.100 0.156 0.000 1.258 169 Y CB -0.198 38.364 38.460 0.170 0.000 0.979 169 Y HN -0.119 nan 8.280 nan 0.000 0.549 170 R N 0.771 121.234 120.500 -0.062 0.000 2.148 170 R HA -0.100 4.249 4.340 0.014 0.000 0.223 170 R C 1.480 177.770 176.300 -0.017 0.000 1.088 170 R CA 1.232 57.212 56.100 -0.200 0.000 0.985 170 R CB -0.191 30.005 30.300 -0.173 0.000 0.880 170 R HN 0.490 nan 8.270 nan 0.000 0.451 171 D N -0.158 120.287 120.400 0.075 0.000 2.178 171 D HA -0.158 4.490 4.640 0.014 0.000 0.202 171 D C 1.487 177.763 176.300 -0.040 0.000 0.974 171 D CA 1.397 55.399 54.000 0.004 0.000 0.841 171 D CB -0.055 40.733 40.800 -0.020 0.000 0.953 171 D HN 0.265 nan 8.370 nan 0.000 0.478 172 Y N 0.854 121.168 120.300 0.024 0.000 2.206 172 Y HA 0.055 4.614 4.550 0.015 0.000 0.292 172 Y C 2.495 178.406 175.900 0.018 0.000 1.123 172 Y CA 0.360 58.482 58.100 0.036 0.000 1.142 172 Y CB -0.490 38.025 38.460 0.092 0.000 1.006 172 Y HN -0.137 nan 8.280 nan 0.000 0.518 173 L N -0.581 120.740 121.223 0.164 0.000 2.261 173 L HA -0.235 4.114 4.340 0.014 0.000 0.216 173 L C 2.467 179.352 176.870 0.026 0.000 1.114 173 L CA 0.956 55.836 54.840 0.066 0.000 0.777 173 L CB -0.669 41.370 42.059 -0.033 0.000 0.910 173 L HN 0.234 nan 8.230 nan 0.000 0.440 174 A N -0.195 122.628 122.820 0.006 0.000 2.014 174 A HA 0.033 4.361 4.320 0.014 0.000 0.218 174 A C 1.224 178.807 177.584 -0.003 0.000 1.163 174 A CA 0.338 52.369 52.037 -0.011 0.000 0.652 174 A CB -0.388 18.596 19.000 -0.028 0.000 0.808 174 A HN 0.259 nan 8.150 nan 0.000 0.449 175 L N 0.062 121.288 121.223 0.004 0.000 2.453 175 L HA 0.057 4.406 4.340 0.014 0.000 0.272 175 L C 1.662 178.553 176.870 0.034 0.000 1.182 175 L CA -0.237 54.606 54.840 0.006 0.000 0.858 175 L CB 0.564 42.619 42.059 -0.007 0.000 1.120 175 L HN 0.370 nan 8.230 nan 0.000 0.474 176 K N 1.468 121.886 120.400 0.031 0.000 2.097 176 K HA -0.163 4.165 4.320 0.014 0.000 0.206 176 K C 1.858 178.500 176.600 0.069 0.000 1.049 176 K CA 1.726 58.038 56.287 0.042 0.000 0.933 176 K CB 0.086 32.607 32.500 0.034 0.000 0.717 176 K HN 0.795 nan 8.250 nan 0.000 0.442 177 S N -0.245 115.510 115.700 0.092 0.000 2.603 177 S HA 0.034 4.512 4.470 0.014 0.000 0.229 177 S C 0.482 175.208 174.600 0.210 0.000 0.972 177 S CA -0.243 58.052 58.200 0.158 0.000 0.935 177 S CB 0.116 63.443 63.200 0.211 0.000 0.769 177 S HN 0.008 nan 8.310 nan 0.000 0.536 178 V N 2.320 122.328 119.914 0.157 0.000 2.370 178 V HA 0.369 4.498 4.120 0.014 0.000 0.283 178 V C 0.770 176.940 176.094 0.128 0.000 1.023 178 V CA -0.548 61.860 62.300 0.181 0.000 0.857 178 V CB 1.405 33.338 31.823 0.184 0.000 0.985 178 V HN 0.394 nan 8.190 nan 0.000 0.443 179 L N 3.937 125.233 121.223 0.122 0.000 2.253 179 L HA 0.223 4.572 4.340 0.014 0.000 0.205 179 L C 0.862 177.774 176.870 0.070 0.000 1.078 179 L CA 0.700 55.584 54.840 0.075 0.000 0.805 179 L CB 0.409 42.497 42.059 0.049 0.000 0.963 179 L HN 0.855 nan 8.230 nan 0.000 0.459 180 C N -1.576 117.780 119.300 0.093 0.000 3.284 180 C HA 0.710 5.179 4.460 0.014 0.000 0.348 180 C C -0.916 174.149 174.990 0.125 0.000 1.448 180 C CA -1.483 57.590 59.018 0.091 0.000 1.223 180 C CB 0.997 28.765 27.740 0.046 0.000 1.588 180 C HN 0.221 nan 8.230 nan 0.000 0.451 181 I N -0.407 120.244 120.570 0.135 0.000 2.934 181 I HA 0.936 5.115 4.170 0.014 0.000 0.306 181 I C -0.032 176.147 176.117 0.103 0.000 1.110 181 I CA -0.744 60.638 61.300 0.138 0.000 1.019 181 I CB 1.646 39.758 38.000 0.186 0.000 1.227 181 I HN 1.251 nan 8.210 nan 0.000 0.434 182 G N 1.170 110.021 108.800 0.085 0.000 2.388 182 G HA2 0.760 4.729 3.960 0.014 0.000 0.330 182 G HA3 0.760 4.729 3.960 0.014 0.000 0.330 182 G C -0.688 174.249 174.900 0.061 0.000 1.142 182 G CA -0.640 44.484 45.100 0.041 0.000 0.908 182 G HN 1.155 nan 8.290 nan 0.000 0.473 183 G N -0.709 108.060 108.800 -0.051 0.000 2.718 183 G HA2 0.500 4.469 3.960 0.014 0.000 0.295 183 G HA3 0.500 4.469 3.960 0.014 0.000 0.295 183 G C 0.317 175.124 174.900 -0.155 0.000 1.421 183 G CA 0.352 45.442 45.100 -0.018 0.000 0.902 183 G HN 1.189 nan 8.290 nan 0.000 0.501 184 S N -1.075 114.627 115.700 0.003 0.000 2.539 184 S HA 0.033 4.512 4.470 0.014 0.000 0.221 184 S C 1.406 175.998 174.600 -0.014 0.000 0.987 184 S CA 0.470 58.646 58.200 -0.041 0.000 0.929 184 S CB -0.353 62.859 63.200 0.020 0.000 0.832 184 S HN 1.024 nan 8.310 nan 0.000 0.492 185 W N 1.403 122.673 121.300 -0.049 0.000 2.595 185 W HA 0.308 4.976 4.660 0.013 0.000 0.257 185 W C 0.785 177.268 176.519 -0.060 0.000 1.267 185 W CA -0.047 57.262 57.345 -0.060 0.000 1.300 185 W CB -0.519 28.892 29.460 -0.082 0.000 1.120 185 W HN 0.178 nan 8.180 nan 0.000 0.618 186 L N 1.096 121.936 121.223 -0.637 0.000 2.201 186 L HA -0.034 4.314 4.340 0.014 0.000 0.212 186 L C 0.766 177.527 176.870 -0.183 0.000 1.105 186 L CA 1.003 55.566 54.840 -0.462 0.000 0.775 186 L CB -0.751 40.983 42.059 -0.542 0.000 0.913 186 L HN -0.060 nan 8.230 nan 0.000 0.440 187 V N 0.350 120.178 119.914 -0.143 0.000 2.266 187 V HA 0.293 4.421 4.120 0.014 0.000 0.266 187 V C -2.221 173.833 176.094 -0.068 0.000 1.036 187 V CA -1.584 60.659 62.300 -0.094 0.000 0.828 187 V CB 0.477 32.247 31.823 -0.088 0.000 1.081 187 V HN 0.026 nan 8.190 nan 0.000 0.449 188 P HA 0.142 nan 4.420 nan 0.000 0.265 188 P C 1.037 178.292 177.300 -0.075 0.000 1.193 188 P CA 0.263 63.340 63.100 -0.039 0.000 0.765 188 P CB 1.165 32.847 31.700 -0.030 0.000 0.823 189 A N 3.541 126.326 122.820 -0.059 0.000 1.873 189 A HA -0.263 4.066 4.320 0.014 0.000 0.218 189 A C 1.676 179.197 177.584 -0.106 0.000 1.193 189 A CA 2.285 54.276 52.037 -0.077 0.000 0.629 189 A CB -1.464 17.507 19.000 -0.048 0.000 0.826 189 A HN 0.534 nan 8.150 nan 0.000 0.447 190 D N -0.144 120.206 120.400 -0.083 0.000 2.182 190 D HA -0.028 4.621 4.640 0.014 0.000 0.201 190 D C 2.138 178.358 176.300 -0.134 0.000 0.986 190 D CA 1.411 55.358 54.000 -0.089 0.000 0.847 190 D CB -0.207 40.557 40.800 -0.060 0.000 0.942 190 D HN 0.495 nan 8.370 nan 0.000 0.467 191 A N 0.632 123.361 122.820 -0.151 0.000 1.865 191 A HA -0.180 4.149 4.320 0.014 0.000 0.217 191 A C 1.983 179.356 177.584 -0.352 0.000 1.191 191 A CA 1.046 52.954 52.037 -0.215 0.000 0.623 191 A CB -0.615 18.273 19.000 -0.188 0.000 0.826 191 A HN 0.143 nan 8.150 nan 0.000 0.444 192 L N -0.252 120.743 121.223 -0.380 0.000 2.017 192 L HA -0.185 4.163 4.340 0.014 0.000 0.208 192 L C 2.419 178.927 176.870 -0.602 0.000 1.073 192 L CA 2.195 56.675 54.840 -0.599 0.000 0.745 192 L CB -2.042 39.654 42.059 -0.606 0.000 0.894 192 L HN 0.534 nan 8.230 nan 0.000 0.432 193 E N 0.357 120.339 120.200 -0.364 0.000 2.070 193 E HA -0.226 4.132 4.350 0.014 0.000 0.197 193 E C 2.051 178.591 176.600 -0.101 0.000 1.004 193 E CA 1.603 57.900 56.400 -0.173 0.000 0.805 193 E CB -0.189 29.451 29.700 -0.099 0.000 0.744 193 E HN 0.501 nan 8.360 nan 0.000 0.451 194 A N 0.170 122.909 122.820 -0.134 0.000 2.238 194 A HA 0.247 4.576 4.320 0.014 0.000 0.208 194 A C 1.647 179.169 177.584 -0.103 0.000 1.177 194 A CA 0.713 52.696 52.037 -0.091 0.000 0.804 194 A CB -0.335 18.612 19.000 -0.088 0.000 0.823 194 A HN 0.342 nan 8.150 nan 0.000 0.482 195 G N 0.027 108.702 108.800 -0.209 0.000 2.246 195 G HA2 -0.257 3.711 3.960 0.014 0.000 0.273 195 G HA3 -0.257 3.711 3.960 0.014 0.000 0.273 195 G C -0.001 174.692 174.900 -0.344 0.000 1.055 195 G CA 0.465 45.418 45.100 -0.245 0.000 0.851 195 G HN 0.482 nan 8.290 nan 0.000 0.500 196 D N -0.379 119.762 120.400 -0.430 0.000 2.896 196 D HA 0.355 5.004 4.640 0.014 0.000 0.240 196 D C 1.372 177.497 176.300 -0.292 0.000 1.193 196 D CA -0.772 53.080 54.000 -0.248 0.000 0.983 196 D CB -0.393 40.308 40.800 -0.164 0.000 1.074 196 D HN 0.480 nan 8.370 nan 0.000 0.496 197 Y N -0.355 119.942 120.300 -0.004 0.000 2.421 197 Y HA -0.113 4.440 4.550 0.005 0.000 0.292 197 Y C 2.212 178.111 175.900 -0.003 0.000 1.136 197 Y CA 0.572 58.669 58.100 -0.005 0.000 1.255 197 Y CB 0.023 38.485 38.460 0.005 0.000 0.991 197 Y HN 0.231 nan 8.280 nan 0.000 0.552 198 D N 0.841 121.308 120.400 0.112 0.000 2.104 198 D HA -0.215 4.433 4.640 0.014 0.000 0.194 198 D C 2.286 178.608 176.300 0.037 0.000 0.994 198 D CA 1.189 55.231 54.000 0.070 0.000 0.830 198 D CB -0.096 40.735 40.800 0.051 0.000 0.959 198 D HN 0.305 nan 8.370 nan 0.000 0.452 199 R N 0.277 120.780 120.500 0.006 0.000 2.081 199 R HA -0.088 4.260 4.340 0.014 0.000 0.235 199 R C 2.682 178.983 176.300 0.002 0.000 1.131 199 R CA 0.888 56.986 56.100 -0.003 0.000 0.960 199 R CB -0.285 29.997 30.300 -0.030 0.000 0.856 199 R HN 0.234 nan 8.270 nan 0.000 0.436 200 I N 0.300 120.864 120.570 -0.009 0.000 2.226 200 I HA -0.253 3.925 4.170 0.014 0.000 0.245 200 I C 1.981 178.107 176.117 0.015 0.000 1.100 200 I CA 1.579 62.876 61.300 -0.006 0.000 1.374 200 I CB -0.355 37.647 38.000 0.003 0.000 1.057 200 I HN 0.253 nan 8.210 nan 0.000 0.413 201 T N 0.261 114.838 114.554 0.038 0.000 2.821 201 T HA -0.200 4.159 4.350 0.014 0.000 0.267 201 T C 1.946 176.666 174.700 0.034 0.000 1.046 201 T CA 1.220 63.343 62.100 0.037 0.000 1.139 201 T CB -0.122 68.774 68.868 0.047 0.000 0.871 201 T HN 0.290 nan 8.240 nan 0.000 0.454 202 K N 0.664 121.085 120.400 0.036 0.000 2.057 202 K HA 0.034 4.363 4.320 0.014 0.000 0.206 202 K C 2.187 178.820 176.600 0.056 0.000 1.050 202 K CA 0.903 57.216 56.287 0.042 0.000 0.935 202 K CB -0.210 32.313 32.500 0.037 0.000 0.715 202 K HN 0.283 nan 8.250 nan 0.000 0.439 203 L N 0.344 121.600 121.223 0.055 0.000 2.056 203 L HA -0.150 4.198 4.340 0.014 0.000 0.207 203 L C 2.604 179.519 176.870 0.074 0.000 1.078 203 L CA 1.211 56.106 54.840 0.092 0.000 0.749 203 L CB -0.503 41.604 42.059 0.079 0.000 0.901 203 L HN 0.266 nan 8.230 nan 0.000 0.433 204 A N 0.139 122.966 122.820 0.012 0.000 1.858 204 A HA -0.260 4.069 4.320 0.014 0.000 0.216 204 A C 2.404 180.015 177.584 0.046 0.000 1.190 204 A CA 1.864 53.896 52.037 -0.008 0.000 0.617 204 A CB -0.621 18.366 19.000 -0.022 0.000 0.827 204 A HN 0.330 nan 8.150 nan 0.000 0.443 205 R N -0.183 120.347 120.500 0.051 0.000 2.103 205 R HA -0.199 4.150 4.340 0.014 0.000 0.242 205 R C 2.034 178.387 176.300 0.089 0.000 1.142 205 R CA 2.013 58.150 56.100 0.061 0.000 0.960 205 R CB -0.300 30.030 30.300 0.050 0.000 0.858 205 R HN 0.686 nan 8.270 nan 0.000 0.439 206 E N -0.437 119.825 120.200 0.103 0.000 2.150 206 E HA -0.153 4.205 4.350 0.014 0.000 0.193 206 E C 1.897 178.615 176.600 0.196 0.000 0.985 206 E CA 0.986 57.464 56.400 0.130 0.000 0.814 206 E CB -0.049 29.722 29.700 0.119 0.000 0.752 206 E HN 0.487 nan 8.360 nan 0.000 0.466 207 A N 0.740 123.694 122.820 0.224 0.000 1.845 207 A HA -0.179 4.150 4.320 0.014 0.000 0.215 207 A C 2.483 180.290 177.584 0.371 0.000 1.195 207 A CA 1.440 53.676 52.037 0.331 0.000 0.616 207 A CB -0.869 18.270 19.000 0.230 0.000 0.832 207 A HN 0.125 nan 8.150 nan 0.000 0.443 208 V N 0.164 120.209 119.914 0.219 0.000 2.255 208 V HA -0.309 3.820 4.120 0.014 0.000 0.247 208 V C 2.458 178.642 176.094 0.149 0.000 1.051 208 V CA 2.457 64.857 62.300 0.167 0.000 1.018 208 V CB -1.015 30.866 31.823 0.098 0.000 0.641 208 V HN 0.652 nan 8.190 nan 0.000 0.445 209 E N 0.204 120.482 120.200 0.131 0.000 2.118 209 E HA -0.176 4.182 4.350 0.014 0.000 0.195 209 E C 2.219 178.890 176.600 0.118 0.000 0.992 209 E CA 1.258 57.720 56.400 0.104 0.000 0.804 209 E CB -0.457 29.296 29.700 0.087 0.000 0.741 209 E HN 0.659 nan 8.360 nan 0.000 0.458 210 G N 0.392 109.306 108.800 0.190 0.000 2.650 210 G HA2 -0.056 3.913 3.960 0.014 0.000 0.214 210 G HA3 -0.056 3.913 3.960 0.014 0.000 0.214 210 G C 1.413 176.386 174.900 0.122 0.000 1.136 210 G CA 0.508 45.733 45.100 0.208 0.000 0.789 210 G HN 0.287 nan 8.290 nan 0.000 0.536 211 A N 0.041 122.923 122.820 0.103 0.000 2.208 211 A HA 0.281 4.610 4.320 0.014 0.000 0.209 211 A C 1.174 178.726 177.584 -0.054 0.000 1.161 211 A CA 0.096 52.082 52.037 -0.085 0.000 0.782 211 A CB 0.014 19.032 19.000 0.030 0.000 0.816 211 A HN 0.310 nan 8.150 nan 0.000 0.477 212 K N 1.130 121.530 120.400 -0.001 0.000 2.349 212 K HA 0.485 4.814 4.320 0.014 0.000 0.289 212 K C -0.284 176.308 176.600 -0.013 0.000 1.064 212 K CA 0.021 56.308 56.287 -0.000 0.000 0.947 212 K CB 0.407 32.918 32.500 0.019 0.000 1.007 212 K HN 0.564 nan 8.250 nan 0.000 0.478 213 L N 0.000 121.211 121.223 -0.021 0.000 2.949 213 L HA 0.000 4.348 4.340 0.014 0.000 0.249 213 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 213 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502