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 1fq0_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 0.000 176.129 176.300 -0.285 0.000 1.140 1 M CA 0.000 55.034 55.300 -0.444 0.000 0.988 1 M CB 0.000 31.968 32.600 -1.053 0.000 1.302 2 K N 1.726 121.992 120.400 -0.223 0.000 2.211 2 K HA -0.080 4.241 4.320 0.001 0.000 0.204 2 K C 0.329 176.888 176.600 -0.068 0.000 1.047 2 K CA 1.808 58.028 56.287 -0.113 0.000 0.935 2 K CB -0.112 32.334 32.500 -0.090 0.000 0.728 2 K HN 0.656 nan 8.250 nan 0.000 0.452 3 N N -0.245 118.383 118.700 -0.120 0.000 2.412 3 N HA -0.015 4.726 4.740 0.001 0.000 0.184 3 N C -0.715 174.966 175.510 0.284 0.000 1.101 3 N CA 0.430 53.508 53.050 0.047 0.000 0.881 3 N CB 0.225 38.745 38.487 0.055 0.000 0.969 3 N HN 0.253 nan 8.380 nan 0.000 0.459 4 W N 1.841 123.142 121.300 0.001 0.000 2.283 4 W HA 0.394 5.055 4.660 0.001 0.000 0.317 4 W C 1.203 177.722 176.519 -0.000 0.000 1.042 4 W CA -1.391 55.954 57.345 0.001 0.000 1.348 4 W CB 0.255 29.713 29.460 -0.003 0.000 1.216 4 W HN -0.140 nan 8.180 nan 0.000 0.404 5 K N 0.941 121.459 120.400 0.196 0.000 2.211 5 K HA -0.030 4.290 4.320 0.001 0.000 0.203 5 K C 0.491 177.152 176.600 0.100 0.000 1.050 5 K CA 0.903 57.259 56.287 0.114 0.000 0.945 5 K CB 0.173 32.717 32.500 0.073 0.000 0.732 5 K HN 0.156 nan 8.250 nan 0.000 0.451 6 T N 1.619 116.235 114.554 0.103 0.000 2.758 6 T HA 0.141 4.492 4.350 0.001 0.000 0.285 6 T C -0.170 174.594 174.700 0.107 0.000 0.981 6 T CA -0.673 61.468 62.100 0.069 0.000 0.965 6 T CB 1.579 70.464 68.868 0.029 0.000 0.927 6 T HN 0.151 nan 8.240 nan 0.000 0.448 7 S N 2.326 118.087 115.700 0.100 0.000 2.585 7 S HA 0.463 4.933 4.470 0.001 0.000 0.273 7 S C 1.705 176.352 174.600 0.078 0.000 1.339 7 S CA -0.360 57.924 58.200 0.141 0.000 1.028 7 S CB 0.911 64.165 63.200 0.091 0.000 0.906 7 S HN 0.767 nan 8.310 nan 0.000 0.528 8 A N 1.106 124.000 122.820 0.123 0.000 1.902 8 A HA -0.093 4.227 4.320 0.001 0.000 0.217 8 A C 2.131 179.691 177.584 -0.040 0.000 1.181 8 A CA 1.554 53.593 52.037 0.003 0.000 0.623 8 A CB -1.110 17.921 19.000 0.052 0.000 0.818 8 A HN 1.008 nan 8.150 nan 0.000 0.443 9 E N 0.455 120.651 120.200 -0.006 0.000 2.085 9 E HA -0.218 4.133 4.350 0.001 0.000 0.194 9 E C 2.261 178.839 176.600 -0.037 0.000 0.994 9 E CA 1.791 58.176 56.400 -0.024 0.000 0.801 9 E CB -0.123 29.573 29.700 -0.006 0.000 0.743 9 E HN 0.758 nan 8.360 nan 0.000 0.453 10 S N 0.414 116.098 115.700 -0.027 0.000 2.399 10 S HA -0.131 4.340 4.470 0.001 0.000 0.231 10 S C 2.066 176.621 174.600 -0.075 0.000 1.022 10 S CA 0.810 58.989 58.200 -0.035 0.000 0.983 10 S CB -0.311 62.880 63.200 -0.015 0.000 0.803 10 S HN 0.215 nan 8.310 nan 0.000 0.480 11 I N 2.216 122.715 120.570 -0.118 0.000 2.142 11 I HA -0.093 4.077 4.170 0.001 0.000 0.240 11 I C 2.481 178.465 176.117 -0.222 0.000 1.078 11 I CA 1.245 62.409 61.300 -0.227 0.000 1.343 11 I CB -1.329 36.448 38.000 -0.371 0.000 1.046 11 I HN 0.358 nan 8.210 nan 0.000 0.405 12 L N 0.450 121.570 121.223 -0.171 0.000 2.201 12 L HA -0.143 4.197 4.340 0.001 0.000 0.212 12 L C 2.343 179.170 176.870 -0.071 0.000 1.105 12 L CA 1.659 56.426 54.840 -0.122 0.000 0.775 12 L CB -0.939 41.071 42.059 -0.081 0.000 0.913 12 L HN 0.396 nan 8.230 nan 0.000 0.440 13 T N -6.008 108.512 114.554 -0.058 0.000 3.129 13 T HA -0.013 4.337 4.350 0.001 0.000 0.251 13 T C 1.629 176.310 174.700 -0.032 0.000 1.117 13 T CA 0.549 62.630 62.100 -0.031 0.000 1.034 13 T CB -0.175 68.682 68.868 -0.018 0.000 0.968 13 T HN 0.110 nan 8.240 nan 0.000 0.526 14 T N 1.391 115.913 114.554 -0.052 0.000 2.720 14 T HA 0.251 4.602 4.350 0.001 0.000 0.268 14 T C 1.074 175.757 174.700 -0.028 0.000 1.037 14 T CA 1.336 63.409 62.100 -0.044 0.000 1.144 14 T CB -0.478 68.350 68.868 -0.066 0.000 0.864 14 T HN 0.775 nan 8.240 nan 0.000 0.444 15 G N 0.057 108.840 108.800 -0.028 0.000 2.608 15 G HA2 0.491 4.452 3.960 0.001 0.000 0.291 15 G HA3 0.491 4.452 3.960 0.001 0.000 0.291 15 G C -2.478 172.426 174.900 0.007 0.000 1.425 15 G CA -0.812 44.284 45.100 -0.007 0.000 0.787 15 G HN -0.165 nan 8.290 nan 0.000 0.484 16 P HA 0.150 nan 4.420 nan 0.000 0.240 16 P C 0.032 177.388 177.300 0.094 0.000 1.190 16 P CA 0.391 63.529 63.100 0.063 0.000 0.781 16 P CB 0.726 32.469 31.700 0.071 0.000 0.931 17 V N 0.778 120.727 119.914 0.059 0.000 2.577 17 V HA 0.267 4.388 4.120 0.001 0.000 0.303 17 V C -0.204 175.856 176.094 -0.056 0.000 1.042 17 V CA -0.850 61.461 62.300 0.019 0.000 0.872 17 V CB 2.720 34.540 31.823 -0.005 0.000 0.998 17 V HN -0.308 nan 8.190 nan 0.000 0.423 18 V N 7.031 126.901 119.914 -0.074 0.000 2.357 18 V HA 0.416 4.537 4.120 0.001 0.000 0.284 18 V C -2.190 173.837 176.094 -0.112 0.000 1.018 18 V CA -1.774 60.475 62.300 -0.084 0.000 0.841 18 V CB 1.993 33.769 31.823 -0.080 0.000 0.991 18 V HN 0.729 nan 8.190 nan 0.000 0.437 19 P HA 0.178 nan 4.420 nan 0.000 0.276 19 P C -0.514 176.736 177.300 -0.084 0.000 1.230 19 P CA -0.081 62.925 63.100 -0.157 0.000 0.776 19 P CB 1.538 33.143 31.700 -0.158 0.000 0.888 20 V N 5.963 125.823 119.914 -0.090 0.000 2.322 20 V HA 0.180 4.301 4.120 0.001 0.000 0.258 20 V C 0.774 176.840 176.094 -0.047 0.000 1.074 20 V CA -0.253 62.017 62.300 -0.051 0.000 0.909 20 V CB -0.333 31.466 31.823 -0.041 0.000 1.090 20 V HN 0.397 nan 8.190 nan 0.000 0.486 21 I N 4.990 125.538 120.570 -0.037 0.000 2.365 21 I HA 0.340 4.511 4.170 0.001 0.000 0.291 21 I C -0.189 175.915 176.117 -0.022 0.000 1.004 21 I CA -0.395 60.888 61.300 -0.028 0.000 1.311 21 I CB 1.659 39.645 38.000 -0.022 0.000 1.401 21 I HN 0.225 nan 8.210 nan 0.000 0.491 22 V N 7.467 127.374 119.914 -0.012 0.000 2.334 22 V HA 0.281 4.402 4.120 0.001 0.000 0.281 22 V C -0.108 175.992 176.094 0.009 0.000 1.016 22 V CA -0.640 61.656 62.300 -0.005 0.000 0.832 22 V CB 1.533 33.356 31.823 -0.000 0.000 0.999 22 V HN 0.411 nan 8.190 nan 0.000 0.439 23 V N 5.609 125.530 119.914 0.012 0.000 2.328 23 V HA 0.373 4.494 4.120 0.001 0.000 0.278 23 V C 0.780 176.895 176.094 0.036 0.000 1.021 23 V CA -0.550 61.771 62.300 0.035 0.000 0.838 23 V CB 0.994 32.835 31.823 0.030 0.000 0.999 23 V HN 0.819 nan 8.190 nan 0.000 0.447 24 K N 2.375 122.809 120.400 0.057 0.000 2.128 24 K HA 0.182 4.503 4.320 0.001 0.000 0.202 24 K C 0.416 177.037 176.600 0.035 0.000 1.050 24 K CA 0.635 56.947 56.287 0.042 0.000 0.966 24 K CB 0.284 32.812 32.500 0.047 0.000 0.759 24 K HN 0.434 nan 8.250 nan 0.000 0.454 25 K N 1.927 122.367 120.400 0.067 0.000 2.281 25 K HA 0.098 4.419 4.320 0.001 0.000 0.272 25 K C 0.459 177.023 176.600 -0.059 0.000 1.048 25 K CA -0.251 56.015 56.287 -0.035 0.000 0.898 25 K CB 1.525 33.929 32.500 -0.160 0.000 1.128 25 K HN -0.083 nan 8.250 nan 0.000 0.460 26 L N 4.199 125.387 121.223 -0.058 0.000 2.064 26 L HA -0.279 4.061 4.340 0.001 0.000 0.216 26 L C 2.272 179.108 176.870 -0.057 0.000 1.077 26 L CA 2.000 56.813 54.840 -0.044 0.000 0.766 26 L CB -0.323 41.708 42.059 -0.046 0.000 0.890 26 L HN 0.739 nan 8.230 nan 0.000 0.435 27 E N -1.802 118.318 120.200 -0.132 0.000 2.265 27 E HA -0.278 4.073 4.350 0.001 0.000 0.196 27 E C 1.588 178.168 176.600 -0.033 0.000 0.996 27 E CA 1.607 57.935 56.400 -0.121 0.000 0.832 27 E CB -0.795 28.801 29.700 -0.173 0.000 0.756 27 E HN 0.656 nan 8.360 nan 0.000 0.491 28 H N 0.685 119.789 119.070 0.057 0.000 2.535 28 H HA 0.281 4.838 4.556 0.001 0.000 0.273 28 H C 2.101 177.465 175.328 0.060 0.000 0.983 28 H CA 0.771 56.889 56.048 0.117 0.000 1.238 28 H CB -0.129 29.718 29.762 0.142 0.000 1.412 28 H HN 0.349 nan 8.280 nan 0.000 0.562 29 A N 0.890 123.785 122.820 0.126 0.000 1.859 29 A HA -0.184 4.137 4.320 0.001 0.000 0.217 29 A C 2.744 180.326 177.584 -0.002 0.000 1.198 29 A CA 2.243 54.310 52.037 0.051 0.000 0.629 29 A CB -1.008 18.000 19.000 0.013 0.000 0.830 29 A HN 0.209 nan 8.150 nan 0.000 0.446 30 V N 0.704 120.598 119.914 -0.034 0.000 2.261 30 V HA -0.172 3.949 4.120 0.001 0.000 0.246 30 V C -0.066 175.941 176.094 -0.144 0.000 1.047 30 V CA 2.564 64.820 62.300 -0.074 0.000 1.015 30 V CB -1.661 30.119 31.823 -0.071 0.000 0.642 30 V HN 0.424 nan 8.190 nan 0.000 0.446 31 P HA -0.210 nan 4.420 nan 0.000 0.215 31 P C 1.945 178.946 177.300 -0.499 0.000 1.153 31 P CA 1.705 64.466 63.100 -0.566 0.000 0.853 31 P CB -0.194 30.845 31.700 -1.101 0.000 0.788 32 M N -0.384 119.086 119.600 -0.217 0.000 2.080 32 M HA -0.198 4.283 4.480 0.001 0.000 0.260 32 M C 1.968 178.261 176.300 -0.012 0.000 1.068 32 M CA 2.457 57.781 55.300 0.041 0.000 1.109 32 M CB -0.674 32.000 32.600 0.124 0.000 1.342 32 M HN -0.092 nan 8.290 nan 0.000 0.405 33 A N 0.703 123.500 122.820 -0.039 0.000 1.883 33 A HA -0.232 4.089 4.320 0.001 0.000 0.217 33 A C 2.053 179.612 177.584 -0.042 0.000 1.186 33 A CA 2.250 54.268 52.037 -0.033 0.000 0.624 33 A CB -0.692 18.287 19.000 -0.035 0.000 0.822 33 A HN 0.641 nan 8.150 nan 0.000 0.444 34 K N -0.415 119.940 120.400 -0.075 0.000 2.097 34 K HA -0.029 4.292 4.320 0.001 0.000 0.206 34 K C 2.303 178.876 176.600 -0.044 0.000 1.049 34 K CA 1.073 57.319 56.287 -0.067 0.000 0.933 34 K CB -0.324 32.116 32.500 -0.100 0.000 0.717 34 K HN 0.456 nan 8.250 nan 0.000 0.442 35 A N 1.330 124.126 122.820 -0.041 0.000 1.902 35 A HA -0.142 4.179 4.320 0.001 0.000 0.217 35 A C 2.122 179.718 177.584 0.020 0.000 1.181 35 A CA 1.294 53.344 52.037 0.021 0.000 0.623 35 A CB -0.650 18.421 19.000 0.118 0.000 0.818 35 A HN 0.151 nan 8.150 nan 0.000 0.443 36 L N -0.613 120.616 121.223 0.009 0.000 2.046 36 L HA -0.161 4.180 4.340 0.001 0.000 0.208 36 L C 2.517 179.384 176.870 -0.005 0.000 1.077 36 L CA 1.077 55.915 54.840 -0.003 0.000 0.747 36 L CB -0.553 41.496 42.059 -0.016 0.000 0.896 36 L HN 0.239 nan 8.230 nan 0.000 0.432 37 V N 0.064 119.974 119.914 -0.008 0.000 2.343 37 V HA -0.281 3.839 4.120 0.001 0.000 0.247 37 V C 2.698 178.792 176.094 -0.001 0.000 1.051 37 V CA 1.757 64.054 62.300 -0.006 0.000 1.036 37 V CB -0.875 30.942 31.823 -0.010 0.000 0.654 37 V HN 0.492 nan 8.190 nan 0.000 0.451 38 A N 0.297 123.117 122.820 0.000 0.000 2.070 38 A HA -0.026 4.295 4.320 0.001 0.000 0.220 38 A C 2.164 179.756 177.584 0.013 0.000 1.159 38 A CA 1.594 53.635 52.037 0.006 0.000 0.656 38 A CB -0.700 18.305 19.000 0.008 0.000 0.800 38 A HN 0.569 nan 8.150 nan 0.000 0.453 39 G N -2.250 106.559 108.800 0.014 0.000 3.042 39 G HA2 0.386 4.347 3.960 0.001 0.000 0.212 39 G HA3 0.386 4.347 3.960 0.001 0.000 0.212 39 G C 1.031 175.941 174.900 0.018 0.000 1.166 39 G CA 0.448 45.560 45.100 0.020 0.000 0.767 39 G HN 1.572 nan 8.290 nan 0.000 0.546 40 G N -1.359 107.448 108.800 0.011 0.000 2.159 40 G HA2 -0.197 3.763 3.960 0.001 0.000 0.227 40 G HA3 -0.197 3.763 3.960 0.001 0.000 0.227 40 G C -0.035 174.868 174.900 0.005 0.000 0.986 40 G CA 0.060 45.167 45.100 0.011 0.000 0.651 40 G HN 0.712 nan 8.290 nan 0.000 0.523 41 V N 0.714 120.625 119.914 -0.004 0.000 2.384 41 V HA 0.552 4.673 4.120 0.001 0.000 0.287 41 V C 1.105 177.191 176.094 -0.013 0.000 1.020 41 V CA -0.445 61.846 62.300 -0.015 0.000 0.850 41 V CB 1.419 33.221 31.823 -0.034 0.000 0.987 41 V HN 0.365 nan 8.190 nan 0.000 0.436 42 R N 2.590 123.083 120.500 -0.012 0.000 2.257 42 R HA 0.252 4.593 4.340 0.001 0.000 0.195 42 R C 0.023 176.331 176.300 0.013 0.000 0.921 42 R CA 0.114 56.212 56.100 -0.002 0.000 1.069 42 R CB 0.758 31.056 30.300 -0.003 0.000 1.115 42 R HN 0.509 nan 8.270 nan 0.000 0.571 43 V N 4.032 123.943 119.914 -0.006 0.000 2.405 43 V HA 0.191 4.312 4.120 0.001 0.000 0.264 43 V C -0.142 175.998 176.094 0.077 0.000 1.048 43 V CA 0.129 62.434 62.300 0.009 0.000 0.966 43 V CB 0.771 32.506 31.823 -0.146 0.000 1.015 43 V HN 0.149 nan 8.190 nan 0.000 0.477 44 L N 4.982 126.323 121.223 0.197 0.000 2.319 44 L HA 0.552 4.893 4.340 0.001 0.000 0.281 44 L C 0.229 177.229 176.870 0.216 0.000 1.005 44 L CA -0.305 54.620 54.840 0.142 0.000 0.828 44 L CB 1.709 43.801 42.059 0.054 0.000 1.227 44 L HN 0.624 nan 8.230 nan 0.000 0.415 45 E N 3.843 124.148 120.200 0.175 0.000 2.014 45 E HA 0.290 4.641 4.350 0.001 0.000 0.275 45 E C -1.160 175.436 176.600 -0.006 0.000 0.997 45 E CA -0.607 55.870 56.400 0.129 0.000 0.804 45 E CB 1.266 31.064 29.700 0.162 0.000 1.090 45 E HN 0.386 nan 8.360 nan 0.000 0.401 46 V N 5.342 125.213 119.914 -0.072 0.000 2.353 46 V HA 0.085 4.205 4.120 0.001 0.000 0.264 46 V C 0.714 176.758 176.094 -0.084 0.000 1.049 46 V CA -0.475 61.782 62.300 -0.072 0.000 0.896 46 V CB 0.531 32.302 31.823 -0.086 0.000 1.025 46 V HN 0.770 nan 8.190 nan 0.000 0.475 47 T N 3.600 118.115 114.554 -0.065 0.000 2.919 47 T HA 0.356 4.707 4.350 0.001 0.000 0.302 47 T C 0.148 174.809 174.700 -0.065 0.000 1.031 47 T CA -0.538 61.520 62.100 -0.071 0.000 1.127 47 T CB 0.523 69.352 68.868 -0.064 0.000 0.952 47 T HN 0.399 nan 8.240 nan 0.000 0.540 48 L N 3.514 124.695 121.223 -0.070 0.000 2.437 48 L HA 0.282 4.623 4.340 0.001 0.000 0.243 48 L C 1.660 178.503 176.870 -0.046 0.000 1.346 48 L CA -0.110 54.695 54.840 -0.059 0.000 1.233 48 L CB -0.526 41.495 42.059 -0.063 0.000 1.436 48 L HN 0.728 nan 8.230 nan 0.000 0.416 49 R N -0.197 120.281 120.500 -0.038 0.000 2.509 49 R HA 0.153 4.494 4.340 0.001 0.000 0.297 49 R C 0.223 176.512 176.300 -0.018 0.000 0.951 49 R CA 0.111 56.194 56.100 -0.027 0.000 1.103 49 R CB 1.164 31.449 30.300 -0.025 0.000 1.283 49 R HN 0.456 nan 8.270 nan 0.000 0.534 50 T N -2.681 111.861 114.554 -0.020 0.000 2.896 50 T HA 0.152 4.502 4.350 0.001 0.000 0.297 50 T C 0.981 175.670 174.700 -0.018 0.000 1.108 50 T CA -0.925 61.167 62.100 -0.014 0.000 1.004 50 T CB 2.334 71.197 68.868 -0.008 0.000 1.159 50 T HN 0.140 nan 8.240 nan 0.000 0.499 51 E N -0.291 119.900 120.200 -0.015 0.000 2.110 51 E HA -0.171 4.179 4.350 0.001 0.000 0.193 51 E C 1.823 178.410 176.600 -0.022 0.000 0.988 51 E CA 1.569 57.958 56.400 -0.018 0.000 0.804 51 E CB -0.595 29.096 29.700 -0.016 0.000 0.745 51 E HN 0.760 nan 8.360 nan 0.000 0.458 52 C N -0.243 119.045 119.300 -0.021 0.000 2.613 52 C HA 0.659 5.120 4.460 0.001 0.000 0.273 52 C C 2.469 177.441 174.990 -0.030 0.000 1.304 52 C CA -0.344 58.659 59.018 -0.025 0.000 1.702 52 C CB -0.666 27.061 27.740 -0.023 0.000 1.792 52 C HN 0.477 nan 8.230 nan 0.000 0.588 53 A N 1.851 124.651 122.820 -0.032 0.000 1.873 53 A HA -0.077 4.244 4.320 0.001 0.000 0.218 53 A C 2.363 179.915 177.584 -0.054 0.000 1.193 53 A CA 2.567 54.579 52.037 -0.042 0.000 0.629 53 A CB -0.988 17.984 19.000 -0.048 0.000 0.826 53 A HN 0.547 nan 8.150 nan 0.000 0.447 54 V N 0.606 120.488 119.914 -0.054 0.000 2.343 54 V HA -0.240 3.881 4.120 0.001 0.000 0.247 54 V C 2.094 178.154 176.094 -0.056 0.000 1.051 54 V CA 2.289 64.552 62.300 -0.061 0.000 1.036 54 V CB -0.844 30.945 31.823 -0.056 0.000 0.654 54 V HN 0.499 nan 8.190 nan 0.000 0.451 55 D N 0.257 120.630 120.400 -0.045 0.000 2.178 55 D HA -0.070 4.571 4.640 0.001 0.000 0.202 55 D C 2.201 178.475 176.300 -0.042 0.000 0.974 55 D CA 1.456 55.431 54.000 -0.041 0.000 0.841 55 D CB -0.183 40.596 40.800 -0.035 0.000 0.953 55 D HN 0.452 nan 8.370 nan 0.000 0.478 56 A N 0.696 123.492 122.820 -0.041 0.000 1.898 56 A HA -0.107 4.214 4.320 0.001 0.000 0.216 56 A C 2.347 179.901 177.584 -0.050 0.000 1.181 56 A CA 0.689 52.703 52.037 -0.037 0.000 0.620 56 A CB -0.605 18.378 19.000 -0.028 0.000 0.819 56 A HN 0.161 nan 8.150 nan 0.000 0.442 57 I N -0.977 119.554 120.570 -0.066 0.000 2.127 57 I HA -0.287 3.884 4.170 0.001 0.000 0.241 57 I C 2.756 178.828 176.117 -0.075 0.000 1.075 57 I CA 1.842 63.090 61.300 -0.087 0.000 1.334 57 I CB -0.353 37.578 38.000 -0.116 0.000 1.040 57 I HN 0.377 nan 8.210 nan 0.000 0.405 58 R N 1.024 121.484 120.500 -0.066 0.000 2.091 58 R HA -0.213 4.128 4.340 0.001 0.000 0.238 58 R C 2.332 178.603 176.300 -0.047 0.000 1.136 58 R CA 1.793 57.860 56.100 -0.056 0.000 0.959 58 R CB -0.255 30.016 30.300 -0.049 0.000 0.856 58 R HN 0.393 nan 8.270 nan 0.000 0.437 59 A N 0.698 123.492 122.820 -0.044 0.000 1.930 59 A HA -0.098 4.223 4.320 0.001 0.000 0.217 59 A C 2.121 179.681 177.584 -0.040 0.000 1.175 59 A CA 1.214 53.227 52.037 -0.039 0.000 0.627 59 A CB -0.363 18.615 19.000 -0.036 0.000 0.815 59 A HN 0.354 nan 8.150 nan 0.000 0.443 60 I N -0.347 120.197 120.570 -0.043 0.000 2.353 60 I HA -0.212 3.959 4.170 0.001 0.000 0.248 60 I C 2.890 178.982 176.117 -0.040 0.000 1.119 60 I CA 0.844 62.118 61.300 -0.042 0.000 1.417 60 I CB -0.231 37.744 38.000 -0.042 0.000 1.078 60 I HN 0.346 nan 8.210 nan 0.000 0.421 61 A N 0.866 123.659 122.820 -0.046 0.000 1.933 61 A HA -0.253 4.067 4.320 0.001 0.000 0.218 61 A C 2.380 179.943 177.584 -0.034 0.000 1.175 61 A CA 1.966 53.977 52.037 -0.043 0.000 0.628 61 A CB -0.417 18.552 19.000 -0.052 0.000 0.814 61 A HN 0.390 nan 8.150 nan 0.000 0.444 62 K N -0.257 120.122 120.400 -0.034 0.000 2.098 62 K HA -0.056 4.265 4.320 0.001 0.000 0.203 62 K C 1.494 178.077 176.600 -0.028 0.000 1.051 62 K CA 1.379 57.649 56.287 -0.029 0.000 0.957 62 K CB -0.086 32.396 32.500 -0.029 0.000 0.738 62 K HN 0.557 nan 8.250 nan 0.000 0.447 63 E N 0.030 120.211 120.200 -0.032 0.000 2.472 63 E HA 0.041 4.392 4.350 0.001 0.000 0.196 63 E C -0.395 176.185 176.600 -0.033 0.000 1.033 63 E CA 0.105 56.486 56.400 -0.032 0.000 0.886 63 E CB 1.245 30.923 29.700 -0.037 0.000 0.944 63 E HN 0.021 nan 8.360 nan 0.000 0.492 64 V N 1.959 121.854 119.914 -0.031 0.000 2.384 64 V HA 0.133 4.254 4.120 0.001 0.000 0.257 64 V C -2.237 173.845 176.094 -0.021 0.000 0.969 64 V CA -0.993 61.289 62.300 -0.029 0.000 0.910 64 V CB 1.071 32.874 31.823 -0.033 0.000 1.150 64 V HN -0.056 nan 8.190 nan 0.000 0.481 65 P HA -0.115 nan 4.420 nan 0.000 0.223 65 P C 1.024 178.320 177.300 -0.007 0.000 1.144 65 P CA 1.071 64.164 63.100 -0.012 0.000 0.783 65 P CB 0.293 31.986 31.700 -0.012 0.000 0.771 66 E N -0.974 119.220 120.200 -0.009 0.000 2.502 66 E HA 0.166 4.517 4.350 0.001 0.000 0.194 66 E C 0.793 177.393 176.600 -0.001 0.000 1.062 66 E CA 0.066 56.463 56.400 -0.005 0.000 0.867 66 E CB -0.365 29.331 29.700 -0.008 0.000 0.888 66 E HN 0.173 nan 8.360 nan 0.000 0.510 67 A N 0.792 123.612 122.820 0.000 0.000 2.306 67 A HA 0.617 4.938 4.320 0.001 0.000 0.330 67 A C -0.390 177.212 177.584 0.030 0.000 1.146 67 A CA -0.661 51.383 52.037 0.012 0.000 0.827 67 A CB 0.600 19.604 19.000 0.005 0.000 1.178 67 A HN 0.181 nan 8.150 nan 0.000 0.490 68 I N 2.178 122.785 120.570 0.062 0.000 2.361 68 I HA 0.214 4.384 4.170 0.001 0.000 0.282 68 I C -0.232 176.017 176.117 0.221 0.000 1.075 68 I CA -0.326 61.044 61.300 0.118 0.000 1.205 68 I CB 1.161 39.225 38.000 0.106 0.000 1.406 68 I HN 0.369 nan 8.210 nan 0.000 0.481 69 V N 6.128 126.098 119.914 0.094 0.000 2.509 69 V HA 0.827 4.947 4.120 0.001 0.000 0.284 69 V C 0.444 176.360 176.094 -0.298 0.000 1.047 69 V CA 0.235 62.528 62.300 -0.012 0.000 0.952 69 V CB 1.252 33.036 31.823 -0.065 0.000 0.988 69 V HN 0.746 nan 8.190 nan 0.000 0.469 70 G N 4.152 112.517 108.800 -0.725 0.000 2.949 70 G HA2 0.821 4.782 3.960 0.001 0.000 0.285 70 G HA3 0.821 4.782 3.960 0.001 0.000 0.285 70 G C -1.119 173.289 174.900 -0.820 0.000 1.395 70 G CA -0.316 43.826 45.100 -1.597 0.000 0.901 70 G HN 1.236 nan 8.290 nan 0.000 0.519 71 A N -1.308 121.097 122.820 -0.693 0.000 2.325 71 A HA 0.931 5.251 4.320 0.001 0.000 0.333 71 A C 0.304 177.760 177.584 -0.213 0.000 1.155 71 A CA 0.072 51.907 52.037 -0.337 0.000 0.814 71 A CB 1.490 20.336 19.000 -0.257 0.000 1.206 71 A HN 1.656 nan 8.150 nan 0.000 0.482 72 G N -1.017 107.704 108.800 -0.133 0.000 2.600 72 G HA2 0.553 4.513 3.960 0.001 0.000 0.303 72 G HA3 0.553 4.513 3.960 0.001 0.000 0.303 72 G C -0.021 174.818 174.900 -0.102 0.000 1.253 72 G CA 0.089 45.133 45.100 -0.093 0.000 0.974 72 G HN 1.600 nan 8.290 nan 0.000 0.483 73 T N -1.723 112.762 114.554 -0.115 0.000 4.096 73 T HA -0.223 4.128 4.350 0.001 0.000 0.343 73 T C 0.361 175.013 174.700 -0.081 0.000 0.756 73 T CA 0.615 62.651 62.100 -0.107 0.000 1.914 73 T CB -1.969 66.843 68.868 -0.094 0.000 1.873 73 T HN 0.774 nan 8.240 nan 0.000 0.850 74 V N 1.871 121.738 119.914 -0.079 0.000 2.405 74 V HA 0.205 4.326 4.120 0.001 0.000 0.264 74 V C 1.560 177.625 176.094 -0.049 0.000 1.048 74 V CA -0.018 62.242 62.300 -0.066 0.000 0.966 74 V CB 0.777 32.556 31.823 -0.073 0.000 1.015 74 V HN 0.554 nan 8.190 nan 0.000 0.477 75 L N 4.770 125.969 121.223 -0.040 0.000 2.513 75 L HA 0.319 4.660 4.340 0.001 0.000 0.222 75 L C 0.881 177.738 176.870 -0.021 0.000 1.096 75 L CA 0.300 55.124 54.840 -0.026 0.000 0.857 75 L CB -0.198 41.848 42.059 -0.021 0.000 1.026 75 L HN 0.854 nan 8.230 nan 0.000 0.469 76 N N -2.178 116.507 118.700 -0.024 0.000 2.927 76 N HA 0.225 4.966 4.740 0.001 0.000 0.248 76 N C -2.696 172.802 175.510 -0.021 0.000 1.443 76 N CA -1.325 51.714 53.050 -0.019 0.000 0.870 76 N CB 1.592 40.070 38.487 -0.015 0.000 1.444 76 N HN -0.406 nan 8.380 nan 0.000 0.519 77 P HA -0.190 nan 4.420 nan 0.000 0.218 77 P C 1.494 178.785 177.300 -0.016 0.000 1.148 77 P CA 1.461 64.554 63.100 -0.012 0.000 0.822 77 P CB 0.250 31.948 31.700 -0.003 0.000 0.784 78 Q N -0.058 119.732 119.800 -0.016 0.000 2.050 78 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 78 Q C 2.169 178.153 176.000 -0.027 0.000 0.980 78 Q CA 1.587 57.379 55.803 -0.018 0.000 0.840 78 Q CB -0.356 28.372 28.738 -0.016 0.000 0.898 78 Q HN 0.278 nan 8.270 nan 0.000 0.424 79 Q N 0.038 119.819 119.800 -0.032 0.000 2.119 79 Q HA -0.143 4.198 4.340 0.001 0.000 0.201 79 Q C 2.204 178.171 176.000 -0.054 0.000 0.972 79 Q CA 1.074 56.850 55.803 -0.044 0.000 0.847 79 Q CB -0.092 28.618 28.738 -0.046 0.000 0.903 79 Q HN 0.338 nan 8.270 nan 0.000 0.433 80 L N 0.794 121.988 121.223 -0.049 0.000 2.042 80 L HA -0.169 4.171 4.340 0.001 0.000 0.210 80 L C 2.126 178.962 176.870 -0.056 0.000 1.076 80 L CA 2.148 56.953 54.840 -0.058 0.000 0.749 80 L CB -0.715 41.319 42.059 -0.043 0.000 0.893 80 L HN 0.118 nan 8.230 nan 0.000 0.432 81 A N -0.949 121.848 122.820 -0.039 0.000 1.930 81 A HA -0.193 4.128 4.320 0.001 0.000 0.217 81 A C 2.156 179.714 177.584 -0.042 0.000 1.175 81 A CA 1.622 53.639 52.037 -0.033 0.000 0.627 81 A CB -0.582 18.405 19.000 -0.021 0.000 0.815 81 A HN 0.607 nan 8.150 nan 0.000 0.443 82 E N -0.221 119.952 120.200 -0.045 0.000 2.051 82 E HA -0.154 4.197 4.350 0.001 0.000 0.192 82 E C 2.083 178.644 176.600 -0.065 0.000 0.991 82 E CA 1.712 58.082 56.400 -0.049 0.000 0.799 82 E CB -0.371 29.301 29.700 -0.046 0.000 0.748 82 E HN 0.636 nan 8.360 nan 0.000 0.449 83 V N -1.096 118.768 119.914 -0.082 0.000 2.667 83 V HA -0.137 3.984 4.120 0.001 0.000 0.252 83 V C 2.005 178.030 176.094 -0.115 0.000 1.065 83 V CA 1.834 64.068 62.300 -0.111 0.000 1.083 83 V CB -0.630 31.107 31.823 -0.144 0.000 0.692 83 V HN 0.105 nan 8.190 nan 0.000 0.468 84 T N 0.332 114.827 114.554 -0.097 0.000 2.777 84 T HA -0.137 4.214 4.350 0.001 0.000 0.266 84 T C 1.899 176.559 174.700 -0.068 0.000 1.040 84 T CA 1.754 63.802 62.100 -0.088 0.000 1.141 84 T CB -0.364 68.464 68.868 -0.067 0.000 0.868 84 T HN 0.632 nan 8.240 nan 0.000 0.444 85 E N 1.493 121.660 120.200 -0.056 0.000 2.153 85 E HA -0.059 4.292 4.350 0.001 0.000 0.194 85 E C 2.130 178.699 176.600 -0.050 0.000 0.988 85 E CA 1.043 57.416 56.400 -0.045 0.000 0.811 85 E CB -0.196 29.481 29.700 -0.037 0.000 0.746 85 E HN 0.472 nan 8.360 nan 0.000 0.466 86 A N -0.350 122.432 122.820 -0.063 0.000 2.167 86 A HA 0.220 4.540 4.320 0.001 0.000 0.214 86 A C 1.676 179.216 177.584 -0.073 0.000 1.151 86 A CA 1.247 53.245 52.037 -0.066 0.000 0.735 86 A CB -0.129 18.826 19.000 -0.074 0.000 0.802 86 A HN 0.408 nan 8.150 nan 0.000 0.467 87 G N -2.328 106.424 108.800 -0.081 0.000 2.168 87 G HA2 0.188 4.149 3.960 0.001 0.000 0.197 87 G HA3 0.188 4.149 3.960 0.001 0.000 0.197 87 G C 0.390 175.221 174.900 -0.114 0.000 0.997 87 G CA 0.055 45.106 45.100 -0.082 0.000 0.658 87 G HN 1.492 nan 8.290 nan 0.000 0.513 88 A N -0.024 122.702 122.820 -0.157 0.000 2.531 88 A HA 0.519 4.840 4.320 0.001 0.000 0.236 88 A C 1.191 178.649 177.584 -0.209 0.000 1.062 88 A CA 1.369 53.260 52.037 -0.244 0.000 0.760 88 A CB 0.212 19.031 19.000 -0.301 0.000 0.995 88 A HN 0.550 nan 8.150 nan 0.000 0.501 89 Q N 0.053 119.721 119.800 -0.220 0.000 2.384 89 Q HA 0.285 4.625 4.340 0.001 0.000 0.207 89 Q C -0.669 175.320 176.000 -0.018 0.000 0.904 89 Q CA 0.508 56.270 55.803 -0.069 0.000 0.933 89 Q CB 0.258 29.030 28.738 0.056 0.000 1.077 89 Q HN 0.828 nan 8.270 nan 0.000 0.522 90 F N -2.725 117.126 119.950 -0.165 0.000 2.741 90 F HA 0.791 5.318 4.527 0.001 0.000 0.311 90 F C -1.902 173.784 175.800 -0.190 0.000 1.149 90 F CA -1.731 56.137 58.000 -0.220 0.000 0.930 90 F CB 0.733 39.616 39.000 -0.194 0.000 1.312 90 F HN -0.285 nan 8.300 nan 0.000 0.450 91 A N 1.910 124.679 122.820 -0.085 0.000 2.449 91 A HA 0.860 5.181 4.320 0.001 0.000 0.302 91 A C -1.624 175.977 177.584 0.028 0.000 1.048 91 A CA -0.758 51.201 52.037 -0.129 0.000 0.708 91 A CB 1.360 20.264 19.000 -0.160 0.000 1.274 91 A HN 0.808 nan 8.150 nan 0.000 0.410 92 I N 1.710 122.295 120.570 0.024 0.000 2.530 92 I HA 0.517 4.688 4.170 0.001 0.000 0.297 92 I C 0.288 176.385 176.117 -0.033 0.000 1.011 92 I CA -0.330 60.990 61.300 0.032 0.000 1.107 92 I CB 2.472 40.517 38.000 0.075 0.000 1.285 92 I HN 0.751 nan 8.210 nan 0.000 0.436 93 S N 5.374 121.058 115.700 -0.027 0.000 2.542 93 S HA 0.550 5.021 4.470 0.001 0.000 0.293 93 S C -2.203 172.361 174.600 -0.060 0.000 1.089 93 S CA -1.338 56.835 58.200 -0.045 0.000 0.961 93 S CB 2.138 65.329 63.200 -0.015 0.000 1.062 93 S HN 0.419 nan 8.310 nan 0.000 0.483 94 P HA 0.208 nan 4.420 nan 0.000 0.229 94 P C 0.662 178.013 177.300 0.085 0.000 1.160 94 P CA 0.776 63.781 63.100 -0.158 0.000 0.777 94 P CB -0.109 31.416 31.700 -0.292 0.000 0.814 95 G N -0.578 108.265 108.800 0.071 0.000 2.721 95 G HA2 0.571 4.532 3.960 0.001 0.000 0.296 95 G HA3 0.571 4.532 3.960 0.001 0.000 0.296 95 G C -1.825 173.121 174.900 0.076 0.000 1.383 95 G CA -0.643 44.517 45.100 0.101 0.000 0.788 95 G HN 0.129 nan 8.290 nan 0.000 0.500 96 L N -2.394 118.873 121.223 0.074 0.000 2.309 96 L HA 0.994 5.335 4.340 0.001 0.000 0.261 96 L C -0.126 176.756 176.870 0.020 0.000 1.021 96 L CA -1.035 53.836 54.840 0.051 0.000 0.823 96 L CB 1.715 43.825 42.059 0.085 0.000 1.366 96 L HN 0.695 nan 8.230 nan 0.000 0.423 97 T N -1.598 112.946 114.554 -0.016 0.000 2.853 97 T HA 0.286 4.636 4.350 0.001 0.000 0.311 97 T C 0.370 175.015 174.700 -0.092 0.000 1.307 97 T CA -0.047 62.036 62.100 -0.029 0.000 1.019 97 T CB 1.767 70.625 68.868 -0.017 0.000 1.264 97 T HN 0.919 nan 8.240 nan 0.000 0.497 98 E N 1.657 121.811 120.200 -0.078 0.000 2.051 98 E HA -0.019 4.331 4.350 0.001 0.000 0.192 98 E C -1.158 175.359 176.600 -0.139 0.000 0.991 98 E CA 1.797 58.114 56.400 -0.139 0.000 0.799 98 E CB -0.376 29.330 29.700 0.011 0.000 0.748 98 E HN 0.421 nan 8.360 nan 0.000 0.449 99 P HA -0.137 nan 4.420 nan 0.000 0.217 99 P C 1.311 178.583 177.300 -0.047 0.000 1.150 99 P CA 0.823 63.905 63.100 -0.030 0.000 0.832 99 P CB 0.011 31.705 31.700 -0.009 0.000 0.787 100 L N -1.103 120.083 121.223 -0.062 0.000 2.056 100 L HA -0.093 4.248 4.340 0.001 0.000 0.207 100 L C 2.092 178.921 176.870 -0.069 0.000 1.078 100 L CA 1.718 56.528 54.840 -0.049 0.000 0.749 100 L CB -1.269 40.767 42.059 -0.037 0.000 0.901 100 L HN -0.128 nan 8.230 nan 0.000 0.433 101 L N -0.583 120.531 121.223 -0.182 0.000 2.056 101 L HA -0.216 4.124 4.340 0.001 0.000 0.207 101 L C 2.632 179.384 176.870 -0.196 0.000 1.078 101 L CA 1.619 56.286 54.840 -0.288 0.000 0.749 101 L CB -0.600 40.983 42.059 -0.795 0.000 0.901 101 L HN 0.274 nan 8.230 nan 0.000 0.433 102 K N 0.253 120.539 120.400 -0.189 0.000 2.026 102 K HA -0.171 4.150 4.320 0.001 0.000 0.208 102 K C 2.174 178.822 176.600 0.081 0.000 1.048 102 K CA 1.336 57.665 56.287 0.070 0.000 0.929 102 K CB -0.113 32.456 32.500 0.115 0.000 0.713 102 K HN 0.255 nan 8.250 nan 0.000 0.439 103 A N 0.926 123.772 122.820 0.043 0.000 1.902 103 A HA -0.109 4.212 4.320 0.001 0.000 0.217 103 A C 2.290 179.937 177.584 0.105 0.000 1.181 103 A CA 1.898 53.971 52.037 0.059 0.000 0.623 103 A CB -0.785 18.232 19.000 0.029 0.000 0.818 103 A HN 0.482 nan 8.150 nan 0.000 0.443 104 A N -0.184 122.711 122.820 0.125 0.000 1.855 104 A HA -0.093 4.228 4.320 0.001 0.000 0.215 104 A C 2.450 180.320 177.584 0.476 0.000 1.191 104 A CA 2.556 54.735 52.037 0.237 0.000 0.613 104 A CB -1.511 17.614 19.000 0.209 0.000 0.829 104 A HN 0.786 nan 8.150 nan 0.000 0.442 105 T N -1.656 113.106 114.554 0.346 0.000 2.881 105 T HA -0.122 4.229 4.350 0.001 0.000 0.270 105 T C 1.409 176.171 174.700 0.104 0.000 1.068 105 T CA 1.599 63.792 62.100 0.155 0.000 1.131 105 T CB -0.395 68.490 68.868 0.029 0.000 0.871 105 T HN 0.643 nan 8.240 nan 0.000 0.479 106 E N 1.092 121.380 120.200 0.147 0.000 2.299 106 E HA 0.203 4.554 4.350 0.001 0.000 0.193 106 E C 1.508 178.195 176.600 0.145 0.000 0.998 106 E CA 0.177 56.641 56.400 0.105 0.000 0.851 106 E CB -0.068 29.683 29.700 0.085 0.000 0.795 106 E HN 0.683 nan 8.360 nan 0.000 0.492 107 G N 0.495 109.430 108.800 0.225 0.000 2.525 107 G HA2 0.093 4.054 3.960 0.001 0.000 0.287 107 G HA3 0.093 4.054 3.960 0.001 0.000 0.287 107 G C 0.867 175.946 174.900 0.299 0.000 1.350 107 G CA 0.214 45.436 45.100 0.204 0.000 1.039 107 G HN 0.140 nan 8.290 nan 0.000 0.513 108 T N -2.441 112.212 114.554 0.165 0.000 3.060 108 T HA 0.258 4.609 4.350 0.001 0.000 0.249 108 T C 0.954 175.651 174.700 -0.005 0.000 1.079 108 T CA 0.321 62.513 62.100 0.153 0.000 1.013 108 T CB -0.495 68.415 68.868 0.069 0.000 0.975 108 T HN 0.588 nan 8.240 nan 0.000 0.518 109 I N -0.859 119.565 120.570 -0.244 0.000 2.603 109 I HA 0.688 4.858 4.170 0.001 0.000 0.300 109 I C -3.034 172.385 176.117 -1.163 0.000 1.017 109 I CA -3.372 57.642 61.300 -0.477 0.000 1.098 109 I CB 2.166 40.001 38.000 -0.276 0.000 1.279 109 I HN -0.303 nan 8.210 nan 0.000 0.437 110 P HA 0.192 nan 4.420 nan 0.000 0.275 110 P C -1.124 175.613 177.300 -0.939 0.000 1.228 110 P CA -0.265 61.768 63.100 -1.778 0.000 0.786 110 P CB 1.778 32.993 31.700 -0.807 0.000 0.927 111 L N 3.783 124.484 121.223 -0.871 0.000 2.322 111 L HA 0.516 4.857 4.340 0.001 0.000 0.281 111 L C -0.863 175.924 176.870 -0.139 0.000 1.014 111 L CA -0.538 54.136 54.840 -0.277 0.000 0.815 111 L CB 1.036 43.041 42.059 -0.089 0.000 1.247 111 L HN 0.166 nan 8.230 nan 0.000 0.421 112 I N 7.910 128.435 120.570 -0.074 0.000 2.428 112 I HA 0.435 4.606 4.170 0.001 0.000 0.279 112 I C -2.216 173.908 176.117 0.012 0.000 1.040 112 I CA -1.431 59.828 61.300 -0.067 0.000 1.171 112 I CB 1.384 39.346 38.000 -0.064 0.000 1.312 112 I HN 0.512 nan 8.210 nan 0.000 0.470 113 P HA 0.298 nan 4.420 nan 0.000 0.284 113 P C 0.043 177.503 177.300 0.267 0.000 1.258 113 P CA -0.350 62.837 63.100 0.145 0.000 0.824 113 P CB 1.335 33.129 31.700 0.157 0.000 1.038 114 G N 1.617 110.542 108.800 0.208 0.000 2.444 114 G HA2 0.547 4.508 3.960 0.001 0.000 0.268 114 G HA3 0.547 4.508 3.960 0.001 0.000 0.268 114 G C -0.306 174.746 174.900 0.253 0.000 1.203 114 G CA -0.451 44.808 45.100 0.265 0.000 0.835 114 G HN 0.585 nan 8.290 nan 0.000 0.543 115 I N -1.906 118.816 120.570 0.253 0.000 3.074 115 I HA 0.729 4.900 4.170 0.001 0.000 0.310 115 I C 0.267 176.426 176.117 0.070 0.000 1.153 115 I CA -0.847 60.537 61.300 0.141 0.000 0.993 115 I CB 2.211 40.245 38.000 0.057 0.000 1.237 115 I HN 0.230 nan 8.210 nan 0.000 0.443 116 S N -0.068 115.636 115.700 0.006 0.000 2.631 116 S HA 0.239 4.710 4.470 0.001 0.000 0.246 116 S C 0.471 175.082 174.600 0.019 0.000 1.068 116 S CA 0.532 58.681 58.200 -0.086 0.000 0.995 116 S CB 0.327 63.452 63.200 -0.125 0.000 0.944 116 S HN 0.980 nan 8.310 nan 0.000 0.529 117 T N -1.556 113.015 114.554 0.029 0.000 2.901 117 T HA 0.579 4.929 4.350 0.001 0.000 0.293 117 T C 1.030 175.732 174.700 0.004 0.000 1.084 117 T CA -0.589 61.531 62.100 0.034 0.000 1.008 117 T CB 1.306 70.188 68.868 0.023 0.000 1.170 117 T HN -0.227 nan 8.240 nan 0.000 0.509 118 V N 1.609 121.536 119.914 0.021 0.000 2.392 118 V HA -0.154 3.967 4.120 0.001 0.000 0.249 118 V C 2.890 178.972 176.094 -0.020 0.000 1.059 118 V CA 2.454 64.749 62.300 -0.007 0.000 1.051 118 V CB -1.090 30.819 31.823 0.143 0.000 0.658 118 V HN 1.008 nan 8.190 nan 0.000 0.455 119 S N -0.559 115.154 115.700 0.021 0.000 2.368 119 S HA -0.219 4.251 4.470 0.001 0.000 0.225 119 S C 1.945 176.548 174.600 0.005 0.000 1.030 119 S CA 1.595 59.812 58.200 0.029 0.000 0.999 119 S CB -0.229 62.993 63.200 0.037 0.000 0.844 119 S HN 0.701 nan 8.310 nan 0.000 0.459 120 E N 0.603 120.796 120.200 -0.011 0.000 2.106 120 E HA -0.098 4.253 4.350 0.001 0.000 0.192 120 E C 2.051 178.605 176.600 -0.076 0.000 0.984 120 E CA 0.751 57.144 56.400 -0.011 0.000 0.806 120 E CB -0.184 29.518 29.700 0.004 0.000 0.750 120 E HN 0.280 nan 8.360 nan 0.000 0.458 121 L N 0.358 121.461 121.223 -0.200 0.000 2.046 121 L HA -0.153 4.188 4.340 0.001 0.000 0.208 121 L C 2.079 178.777 176.870 -0.286 0.000 1.077 121 L CA 1.675 56.236 54.840 -0.466 0.000 0.747 121 L CB -0.151 41.539 42.059 -0.615 0.000 0.896 121 L HN 0.143 nan 8.230 nan 0.000 0.432 122 M N -1.405 118.112 119.600 -0.138 0.000 2.229 122 M HA -0.165 4.316 4.480 0.001 0.000 0.264 122 M C 2.024 178.373 176.300 0.082 0.000 1.063 122 M CA 1.403 56.707 55.300 0.006 0.000 1.114 122 M CB -0.365 32.279 32.600 0.072 0.000 1.387 122 M HN 0.394 nan 8.290 nan 0.000 0.420 123 L N 0.251 121.526 121.223 0.087 0.000 2.056 123 L HA 0.033 4.374 4.340 0.001 0.000 0.207 123 L C 2.234 179.259 176.870 0.258 0.000 1.078 123 L CA 2.031 56.970 54.840 0.165 0.000 0.749 123 L CB -1.270 40.866 42.059 0.127 0.000 0.901 123 L HN 0.215 nan 8.230 nan 0.000 0.433 124 G N -0.613 108.331 108.800 0.240 0.000 2.402 124 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 124 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 124 G C 1.530 176.672 174.900 0.404 0.000 1.162 124 G CA 0.969 46.310 45.100 0.401 0.000 0.777 124 G HN 0.426 nan 8.290 nan 0.000 0.539 125 M N 0.713 120.507 119.600 0.324 0.000 2.213 125 M HA -0.033 4.448 4.480 0.001 0.000 0.263 125 M C 1.777 178.178 176.300 0.169 0.000 1.062 125 M CA 1.096 56.542 55.300 0.244 0.000 1.105 125 M CB -0.239 32.465 32.600 0.174 0.000 1.385 125 M HN 0.042 nan 8.290 nan 0.000 0.417 126 D N -0.310 120.192 120.400 0.169 0.000 2.263 126 D HA -0.132 4.509 4.640 0.001 0.000 0.208 126 D C 0.955 177.214 176.300 -0.069 0.000 0.971 126 D CA 1.311 55.344 54.000 0.055 0.000 0.867 126 D CB -0.168 40.659 40.800 0.046 0.000 0.929 126 D HN 0.413 nan 8.370 nan 0.000 0.492 127 Y N -0.479 119.850 120.300 0.047 0.000 2.532 127 Y HA 0.324 4.875 4.550 0.001 0.000 0.283 127 Y C 1.803 177.685 175.900 -0.031 0.000 1.181 127 Y CA 0.104 58.211 58.100 0.012 0.000 1.256 127 Y CB 0.456 38.935 38.460 0.031 0.000 1.112 127 Y HN 0.005 nan 8.280 nan 0.000 0.521 128 G N 0.073 108.912 108.800 0.064 0.000 2.179 128 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 128 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 128 G C 0.152 175.046 174.900 -0.010 0.000 0.977 128 G CA -0.032 45.068 45.100 -0.000 0.000 0.641 128 G HN 0.253 nan 8.290 nan 0.000 0.533 129 L N -0.504 120.745 121.223 0.042 0.000 2.417 129 L HA 0.435 4.776 4.340 0.001 0.000 0.268 129 L C 1.455 178.275 176.870 -0.084 0.000 1.158 129 L CA 0.185 54.969 54.840 -0.094 0.000 0.819 129 L CB 1.124 43.036 42.059 -0.245 0.000 1.112 129 L HN 0.112 nan 8.230 nan 0.000 0.458 130 K N 0.808 121.079 120.400 -0.215 0.000 2.491 130 K HA 0.163 4.483 4.320 0.001 0.000 0.211 130 K C -0.398 176.071 176.600 -0.217 0.000 1.210 130 K CA -0.037 56.209 56.287 -0.068 0.000 1.003 130 K CB 0.928 33.413 32.500 -0.024 0.000 1.009 130 K HN 0.480 nan 8.250 nan 0.000 0.577 131 E N 0.369 120.257 120.200 -0.520 0.000 2.158 131 E HA 0.420 4.771 4.350 0.001 0.000 0.271 131 E C -1.241 174.923 176.600 -0.727 0.000 0.911 131 E CA -0.349 55.796 56.400 -0.426 0.000 0.767 131 E CB 0.993 30.563 29.700 -0.216 0.000 1.120 131 E HN -0.097 nan 8.360 nan 0.000 0.405 132 F N 1.011 120.866 119.950 -0.159 0.000 2.629 132 F HA 0.514 5.041 4.527 0.001 0.000 0.316 132 F C 0.165 176.059 175.800 0.156 0.000 1.081 132 F CA -1.279 56.713 58.000 -0.012 0.000 0.954 132 F CB 1.191 40.184 39.000 -0.012 0.000 1.337 132 F HN -0.040 nan 8.300 nan 0.000 0.474 133 K N 0.936 121.600 120.400 0.440 0.000 2.110 133 K HA 0.382 4.703 4.320 0.001 0.000 0.263 133 K C -1.354 175.594 176.600 0.579 0.000 0.975 133 K CA -0.499 56.030 56.287 0.404 0.000 0.895 133 K CB 1.351 34.002 32.500 0.252 0.000 1.060 133 K HN 0.552 nan 8.250 nan 0.000 0.448 134 F N 3.893 124.043 119.950 0.333 0.000 2.311 134 F HA 0.352 4.880 4.527 0.002 0.000 0.371 134 F C -1.412 174.495 175.800 0.179 0.000 1.083 134 F CA -1.413 56.698 58.000 0.184 0.000 1.113 134 F CB 0.172 39.144 39.000 -0.046 0.000 1.349 134 F HN 0.343 nan 8.300 nan 0.000 0.470 135 F N 8.022 127.835 119.950 -0.229 0.000 2.556 135 F HA 0.696 5.223 4.527 0.001 0.000 0.314 135 F C -2.933 172.694 175.800 -0.288 0.000 1.106 135 F CA -2.881 54.988 58.000 -0.219 0.000 0.911 135 F CB 2.034 40.996 39.000 -0.064 0.000 1.190 135 F HN 0.206 nan 8.300 nan 0.000 0.448 136 P HA 0.312 nan 4.420 nan 0.000 0.287 136 P C -0.221 176.702 177.300 -0.628 0.000 1.294 136 P CA -0.008 62.381 63.100 -1.186 0.000 0.776 136 P CB 1.461 32.548 31.700 -1.022 0.000 0.889 137 A N 4.486 127.087 122.820 -0.365 0.000 1.859 137 A HA -0.244 4.077 4.320 0.001 0.000 0.217 137 A C 1.991 179.585 177.584 0.018 0.000 1.198 137 A CA 1.635 53.585 52.037 -0.145 0.000 0.629 137 A CB -1.026 17.973 19.000 -0.003 0.000 0.830 137 A HN 0.451 nan 8.150 nan 0.000 0.446 138 E N -0.388 119.829 120.200 0.029 0.000 2.031 138 E HA -0.130 4.220 4.350 0.001 0.000 0.193 138 E C 2.408 178.998 176.600 -0.017 0.000 0.994 138 E CA 1.308 57.754 56.400 0.077 0.000 0.800 138 E CB -0.762 28.977 29.700 0.065 0.000 0.752 138 E HN 0.565 nan 8.360 nan 0.000 0.447 139 A N 1.904 124.654 122.820 -0.117 0.000 1.978 139 A HA -0.190 4.131 4.320 0.001 0.000 0.220 139 A C 1.759 179.257 177.584 -0.142 0.000 1.170 139 A CA 1.455 53.410 52.037 -0.137 0.000 0.636 139 A CB -0.471 18.409 19.000 -0.201 0.000 0.810 139 A HN 0.132 nan 8.150 nan 0.000 0.448 140 N N -0.777 117.795 118.700 -0.215 0.000 2.521 140 N HA 0.125 4.866 4.740 0.001 0.000 0.188 140 N C 1.034 176.549 175.510 0.009 0.000 1.146 140 N CA 1.150 54.085 53.050 -0.192 0.000 0.893 140 N CB 0.193 38.370 38.487 -0.517 0.000 0.975 140 N HN 0.709 nan 8.380 nan 0.000 0.451 141 G N -0.969 107.858 108.800 0.046 0.000 2.141 141 G HA2 -0.016 3.945 3.960 0.001 0.000 0.164 141 G HA3 -0.016 3.945 3.960 0.001 0.000 0.164 141 G C 0.636 175.625 174.900 0.148 0.000 1.009 141 G CA 0.266 45.419 45.100 0.088 0.000 0.677 141 G HN 0.637 nan 8.290 nan 0.000 0.508 142 G N -1.029 107.915 108.800 0.241 0.000 2.574 142 G HA2 -0.146 3.815 3.960 0.001 0.000 0.295 142 G HA3 -0.146 3.815 3.960 0.001 0.000 0.295 142 G C 1.377 176.385 174.900 0.180 0.000 1.300 142 G CA 1.401 46.686 45.100 0.308 0.000 0.944 142 G HN 1.300 nan 8.290 nan 0.000 0.551 143 V N 0.328 120.161 119.914 -0.135 0.000 2.278 143 V HA -0.248 3.872 4.120 0.001 0.000 0.251 143 V C 3.000 179.001 176.094 -0.154 0.000 1.062 143 V CA 3.231 65.358 62.300 -0.289 0.000 1.038 143 V CB -0.676 30.885 31.823 -0.436 0.000 0.646 143 V HN 0.653 nan 8.190 nan 0.000 0.447 144 K N 0.497 120.840 120.400 -0.095 0.000 2.057 144 K HA -0.021 4.299 4.320 0.001 0.000 0.207 144 K C 2.224 178.795 176.600 -0.048 0.000 1.049 144 K CA 1.608 57.856 56.287 -0.063 0.000 0.931 144 K CB -1.146 31.332 32.500 -0.037 0.000 0.714 144 K HN 0.477 nan 8.250 nan 0.000 0.440 145 A N 0.666 123.485 122.820 -0.003 0.000 1.877 145 A HA -0.148 4.173 4.320 0.001 0.000 0.216 145 A C 2.128 179.650 177.584 -0.103 0.000 1.186 145 A CA 1.440 53.498 52.037 0.035 0.000 0.620 145 A CB -0.683 18.430 19.000 0.187 0.000 0.822 145 A HN 0.225 nan 8.150 nan 0.000 0.443 146 L N -0.036 121.012 121.223 -0.292 0.000 2.083 146 L HA -0.190 4.151 4.340 0.001 0.000 0.209 146 L C 2.491 179.139 176.870 -0.370 0.000 1.083 146 L CA 2.181 56.597 54.840 -0.706 0.000 0.752 146 L CB -0.733 40.780 42.059 -0.910 0.000 0.899 146 L HN 0.518 nan 8.230 nan 0.000 0.433 147 Q N -1.177 118.504 119.800 -0.199 0.000 2.119 147 Q HA -0.128 4.213 4.340 0.001 0.000 0.201 147 Q C 2.224 178.191 176.000 -0.054 0.000 0.972 147 Q CA 1.425 57.166 55.803 -0.103 0.000 0.847 147 Q CB -0.277 28.416 28.738 -0.075 0.000 0.903 147 Q HN 0.660 nan 8.270 nan 0.000 0.433 148 A N 1.174 123.964 122.820 -0.049 0.000 1.841 148 A HA -0.152 4.168 4.320 0.001 0.000 0.214 148 A C 2.050 179.654 177.584 0.034 0.000 1.195 148 A CA 1.000 53.035 52.037 -0.003 0.000 0.611 148 A CB -0.715 18.288 19.000 0.004 0.000 0.835 148 A HN 0.281 nan 8.150 nan 0.000 0.443 149 I N -0.161 120.412 120.570 0.006 0.000 2.236 149 I HA -0.346 3.825 4.170 0.001 0.000 0.249 149 I C 2.718 178.944 176.117 0.182 0.000 1.102 149 I CA 1.341 62.676 61.300 0.060 0.000 1.365 149 I CB -0.182 37.787 38.000 -0.051 0.000 1.051 149 I HN 0.400 nan 8.210 nan 0.000 0.420 150 A N 0.322 123.206 122.820 0.107 0.000 2.132 150 A HA 0.128 4.449 4.320 0.001 0.000 0.213 150 A C 2.345 180.082 177.584 0.255 0.000 1.154 150 A CA 0.889 53.087 52.037 0.270 0.000 0.753 150 A CB -0.892 18.229 19.000 0.201 0.000 0.826 150 A HN 0.432 nan 8.150 nan 0.000 0.469 151 G N 1.465 110.347 108.800 0.137 0.000 2.574 151 G HA2 -0.249 3.712 3.960 0.001 0.000 0.220 151 G HA3 -0.249 3.712 3.960 0.001 0.000 0.220 151 G C -0.233 174.675 174.900 0.014 0.000 1.173 151 G CA 1.500 46.639 45.100 0.064 0.000 0.772 151 G HN 0.565 nan 8.290 nan 0.000 0.585 152 P HA 0.183 nan 4.420 nan 0.000 0.245 152 P C -0.447 176.489 177.300 -0.607 0.000 1.212 152 P CA 0.254 63.119 63.100 -0.391 0.000 0.774 152 P CB 0.089 31.421 31.700 -0.613 0.000 0.999 153 F N -0.057 119.924 119.950 0.051 0.000 2.451 153 F HA 0.239 4.767 4.527 0.001 0.000 0.367 153 F C 1.543 177.380 175.800 0.062 0.000 1.100 153 F CA -0.644 57.391 58.000 0.057 0.000 1.171 153 F CB 0.360 39.403 39.000 0.072 0.000 1.405 153 F HN -0.199 nan 8.300 nan 0.000 0.482 154 S N 0.282 116.067 115.700 0.142 0.000 2.447 154 S HA -0.162 4.309 4.470 0.001 0.000 0.233 154 S C 1.381 176.046 174.600 0.109 0.000 1.006 154 S CA 0.948 59.213 58.200 0.108 0.000 0.957 154 S CB -0.139 63.094 63.200 0.055 0.000 0.773 154 S HN 0.696 nan 8.310 nan 0.000 0.507 155 Q N 0.450 120.322 119.800 0.121 0.000 2.398 155 Q HA 0.261 4.602 4.340 0.001 0.000 0.204 155 Q C -0.081 175.969 176.000 0.083 0.000 0.932 155 Q CA 0.022 55.880 55.803 0.092 0.000 0.916 155 Q CB 0.293 29.081 28.738 0.083 0.000 1.024 155 Q HN 0.396 nan 8.270 nan 0.000 0.504 156 V N 2.124 122.103 119.914 0.109 0.000 2.715 156 V HA 0.095 4.216 4.120 0.001 0.000 0.299 156 V C 0.277 176.319 176.094 -0.086 0.000 1.054 156 V CA 0.136 62.442 62.300 0.010 0.000 1.077 156 V CB 0.882 32.685 31.823 -0.033 0.000 0.972 156 V HN 0.188 nan 8.190 nan 0.000 0.484 157 R N 2.832 123.202 120.500 -0.216 0.000 2.744 157 R HA 0.642 4.983 4.340 0.001 0.000 0.279 157 R C -1.323 174.771 176.300 -0.343 0.000 0.977 157 R CA -0.613 55.394 56.100 -0.155 0.000 0.906 157 R CB 1.839 32.117 30.300 -0.038 0.000 1.197 157 R HN 0.526 nan 8.270 nan 0.000 0.463 158 F N -0.525 119.502 119.950 0.129 0.000 2.611 158 F HA 0.496 5.024 4.527 0.001 0.000 0.324 158 F C 0.104 175.975 175.800 0.119 0.000 1.061 158 F CA -0.908 57.184 58.000 0.153 0.000 0.954 158 F CB 1.824 40.902 39.000 0.130 0.000 1.301 158 F HN 0.337 nan 8.300 nan 0.000 0.482 159 C N 4.037 123.560 119.300 0.373 0.000 2.653 159 C HA 0.562 5.023 4.460 0.001 0.000 0.291 159 C C -2.829 172.315 174.990 0.257 0.000 1.064 159 C CA -2.374 56.780 59.018 0.227 0.000 1.469 159 C CB -0.541 27.273 27.740 0.123 0.000 1.861 159 C HN 0.414 nan 8.230 nan 0.000 0.434 160 P HA 0.337 nan 4.420 nan 0.000 0.271 160 P C -0.476 176.860 177.300 0.060 0.000 1.216 160 P CA 0.683 63.882 63.100 0.165 0.000 0.771 160 P CB 0.853 32.508 31.700 -0.075 0.000 0.864 161 T N 1.464 116.094 114.554 0.126 0.000 2.952 161 T HA 0.698 5.048 4.350 0.001 0.000 0.305 161 T C -0.524 174.310 174.700 0.223 0.000 1.064 161 T CA -0.399 61.797 62.100 0.159 0.000 1.008 161 T CB 1.767 70.754 68.868 0.198 0.000 1.078 161 T HN 0.614 nan 8.240 nan 0.000 0.459 162 G N 0.590 109.488 108.800 0.163 0.000 2.881 162 G HA2 0.437 4.398 3.960 0.001 0.000 0.597 162 G HA3 0.437 4.398 3.960 0.001 0.000 0.597 162 G C 0.630 175.551 174.900 0.034 0.000 1.188 162 G CA 0.082 45.242 45.100 0.101 0.000 1.218 162 G HN 1.706 nan 8.290 nan 0.000 0.544 163 G N 0.058 108.901 108.800 0.072 0.000 2.143 163 G HA2 -0.187 3.774 3.960 0.001 0.000 0.248 163 G HA3 -0.187 3.774 3.960 0.001 0.000 0.248 163 G C 0.480 175.438 174.900 0.096 0.000 0.991 163 G CA 0.575 45.716 45.100 0.069 0.000 0.689 163 G HN 1.456 nan 8.290 nan 0.000 0.522 164 I N 1.580 122.219 120.570 0.116 0.000 2.385 164 I HA 0.584 4.755 4.170 0.001 0.000 0.294 164 I C 0.803 177.015 176.117 0.158 0.000 0.988 164 I CA 0.158 61.548 61.300 0.150 0.000 1.265 164 I CB 1.724 39.794 38.000 0.117 0.000 1.388 164 I HN 0.391 nan 8.210 nan 0.000 0.480 165 S N 4.856 120.518 115.700 -0.063 0.000 2.720 165 S HA 0.535 5.006 4.470 0.001 0.000 0.287 165 S C -2.483 171.576 174.600 -0.903 0.000 1.168 165 S CA -1.259 56.567 58.200 -0.624 0.000 0.832 165 S CB 1.784 64.741 63.200 -0.406 0.000 1.166 165 S HN 0.247 nan 8.310 nan 0.000 0.493 166 P HA 0.119 nan 4.420 nan 0.000 0.225 166 P C 1.234 178.394 177.300 -0.234 0.000 1.148 166 P CA 1.449 63.995 63.100 -0.923 0.000 0.779 166 P CB -0.191 31.022 31.700 -0.812 0.000 0.780 167 A N 0.553 123.240 122.820 -0.223 0.000 2.014 167 A HA -0.127 4.194 4.320 0.001 0.000 0.218 167 A C 1.682 179.298 177.584 0.054 0.000 1.163 167 A CA 1.745 53.747 52.037 -0.058 0.000 0.652 167 A CB -0.844 18.108 19.000 -0.079 0.000 0.808 167 A HN 0.324 nan 8.150 nan 0.000 0.449 168 N N -2.172 116.599 118.700 0.118 0.000 2.118 168 N HA -0.025 4.716 4.740 0.001 0.000 0.226 168 N C 1.053 176.798 175.510 0.392 0.000 1.305 168 N CA 0.379 53.550 53.050 0.203 0.000 0.890 168 N CB -0.968 37.632 38.487 0.187 0.000 1.118 168 N HN 0.636 nan 8.380 nan 0.000 0.511 169 Y N 0.596 121.000 120.300 0.173 0.000 2.256 169 Y HA 0.042 4.593 4.550 0.001 0.000 0.288 169 Y C 1.999 178.041 175.900 0.237 0.000 1.155 169 Y CA 0.444 58.710 58.100 0.277 0.000 1.203 169 Y CB -0.268 38.365 38.460 0.287 0.000 0.980 169 Y HN -0.137 nan 8.280 nan 0.000 0.530 170 R N 0.894 121.396 120.500 0.004 0.000 2.105 170 R HA -0.154 4.187 4.340 0.001 0.000 0.239 170 R C 1.667 177.960 176.300 -0.011 0.000 1.135 170 R CA 1.813 57.831 56.100 -0.137 0.000 0.967 170 R CB -0.308 29.913 30.300 -0.131 0.000 0.861 170 R HN 0.457 nan 8.270 nan 0.000 0.442 171 D N -0.556 119.859 120.400 0.025 0.000 2.149 171 D HA -0.188 4.453 4.640 0.001 0.000 0.198 171 D C 1.603 177.840 176.300 -0.105 0.000 0.990 171 D CA 1.443 55.399 54.000 -0.073 0.000 0.839 171 D CB -0.243 40.461 40.800 -0.160 0.000 0.948 171 D HN 0.314 nan 8.370 nan 0.000 0.460 172 Y N 0.568 120.897 120.300 0.048 0.000 2.206 172 Y HA 0.019 4.569 4.550 0.001 0.000 0.292 172 Y C 2.480 178.402 175.900 0.036 0.000 1.123 172 Y CA 0.469 58.601 58.100 0.053 0.000 1.142 172 Y CB -0.327 38.201 38.460 0.113 0.000 1.006 172 Y HN -0.111 nan 8.280 nan 0.000 0.518 173 L N -0.624 120.711 121.223 0.187 0.000 2.191 173 L HA -0.232 4.109 4.340 0.001 0.000 0.212 173 L C 2.552 179.448 176.870 0.042 0.000 1.103 173 L CA 0.929 55.822 54.840 0.088 0.000 0.769 173 L CB -0.741 41.316 42.059 -0.002 0.000 0.908 173 L HN 0.227 nan 8.230 nan 0.000 0.438 174 A N -0.013 122.817 122.820 0.017 0.000 2.070 174 A HA -0.011 4.310 4.320 0.001 0.000 0.220 174 A C 1.230 178.820 177.584 0.010 0.000 1.159 174 A CA 0.509 52.545 52.037 -0.002 0.000 0.656 174 A CB -0.573 18.413 19.000 -0.023 0.000 0.800 174 A HN 0.280 nan 8.150 nan 0.000 0.453 175 L N 0.202 121.440 121.223 0.026 0.000 2.426 175 L HA 0.055 4.396 4.340 0.001 0.000 0.271 175 L C 1.739 178.641 176.870 0.052 0.000 1.169 175 L CA -0.120 54.738 54.840 0.030 0.000 0.836 175 L CB 0.647 42.725 42.059 0.031 0.000 1.112 175 L HN 0.507 nan 8.230 nan 0.000 0.465 176 K N 0.471 120.899 120.400 0.047 0.000 2.148 176 K HA -0.122 4.198 4.320 0.001 0.000 0.204 176 K C 1.548 178.200 176.600 0.086 0.000 1.050 176 K CA 1.593 57.913 56.287 0.056 0.000 0.942 176 K CB -0.143 32.384 32.500 0.045 0.000 0.724 176 K HN 0.657 nan 8.250 nan 0.000 0.446 177 S N 0.373 116.144 115.700 0.118 0.000 2.603 177 S HA 0.104 4.575 4.470 0.001 0.000 0.220 177 S C 0.517 175.264 174.600 0.246 0.000 0.967 177 S CA -0.497 57.819 58.200 0.194 0.000 0.920 177 S CB 0.018 63.385 63.200 0.279 0.000 0.773 177 S HN 0.076 nan 8.310 nan 0.000 0.529 178 V N 2.106 122.130 119.914 0.183 0.000 2.435 178 V HA 0.391 4.512 4.120 0.001 0.000 0.290 178 V C 0.667 176.842 176.094 0.135 0.000 1.030 178 V CA -0.590 61.830 62.300 0.199 0.000 0.881 178 V CB 1.550 33.491 31.823 0.198 0.000 0.983 178 V HN 0.390 nan 8.190 nan 0.000 0.445 179 L N 3.636 124.933 121.223 0.123 0.000 2.470 179 L HA 0.294 4.635 4.340 0.001 0.000 0.219 179 L C 0.657 177.567 176.870 0.066 0.000 1.071 179 L CA 0.466 55.351 54.840 0.074 0.000 0.850 179 L CB 0.635 42.721 42.059 0.045 0.000 1.040 179 L HN 0.872 nan 8.230 nan 0.000 0.475 180 C N -1.455 117.899 119.300 0.089 0.000 3.216 180 C HA 0.629 5.090 4.460 0.001 0.000 0.346 180 C C -0.960 174.095 174.990 0.110 0.000 1.384 180 C CA -1.584 57.484 59.018 0.083 0.000 1.208 180 C CB 0.780 28.542 27.740 0.036 0.000 1.483 180 C HN 0.196 nan 8.230 nan 0.000 0.453 181 I N -0.184 120.458 120.570 0.119 0.000 2.892 181 I HA 0.956 5.127 4.170 0.001 0.000 0.306 181 I C 0.066 176.225 176.117 0.069 0.000 1.078 181 I CA -0.760 60.608 61.300 0.114 0.000 1.032 181 I CB 1.643 39.756 38.000 0.189 0.000 1.229 181 I HN 1.270 nan 8.210 nan 0.000 0.435 182 G N 1.092 109.923 108.800 0.052 0.000 2.379 182 G HA2 0.733 4.694 3.960 0.001 0.000 0.327 182 G HA3 0.733 4.694 3.960 0.001 0.000 0.327 182 G C -0.677 174.230 174.900 0.013 0.000 1.145 182 G CA -0.647 44.459 45.100 0.010 0.000 0.905 182 G HN 1.115 nan 8.290 nan 0.000 0.466 183 G N -0.347 108.388 108.800 -0.109 0.000 2.696 183 G HA2 0.461 4.422 3.960 0.001 0.000 0.295 183 G HA3 0.461 4.422 3.960 0.001 0.000 0.295 183 G C 0.268 175.049 174.900 -0.198 0.000 1.398 183 G CA -0.243 44.780 45.100 -0.129 0.000 0.920 183 G HN 0.555 nan 8.290 nan 0.000 0.492 184 S N -0.212 115.489 115.700 0.002 0.000 2.517 184 S HA 0.012 4.483 4.470 0.001 0.000 0.214 184 S C 1.453 176.062 174.600 0.016 0.000 0.991 184 S CA 0.352 58.550 58.200 -0.003 0.000 0.906 184 S CB -0.143 63.102 63.200 0.076 0.000 0.789 184 S HN 0.813 nan 8.310 nan 0.000 0.513 185 W N 1.990 123.269 121.300 -0.035 0.000 2.825 185 W HA 0.219 4.880 4.660 0.001 0.000 0.243 185 W C 0.773 177.270 176.519 -0.037 0.000 1.293 185 W CA 0.105 57.425 57.345 -0.042 0.000 1.403 185 W CB -0.605 28.817 29.460 -0.064 0.000 1.134 185 W HN 0.097 nan 8.180 nan 0.000 0.666 186 L N 1.209 122.151 121.223 -0.469 0.000 2.395 186 L HA 0.075 4.416 4.340 0.001 0.000 0.218 186 L C 0.210 177.016 176.870 -0.108 0.000 1.130 186 L CA 0.330 54.990 54.840 -0.300 0.000 0.826 186 L CB -0.629 41.206 42.059 -0.373 0.000 0.941 186 L HN -0.103 nan 8.230 nan 0.000 0.451 187 V N 0.765 120.631 119.914 -0.081 0.000 2.383 187 V HA 0.274 4.394 4.120 0.001 0.000 0.264 187 V C -2.376 173.710 176.094 -0.014 0.000 1.001 187 V CA -1.273 61.005 62.300 -0.036 0.000 0.828 187 V CB 0.776 32.578 31.823 -0.035 0.000 1.069 187 V HN 0.014 nan 8.190 nan 0.000 0.451 188 P HA 0.197 nan 4.420 nan 0.000 0.266 188 P C 1.129 178.415 177.300 -0.023 0.000 1.215 188 P CA 0.132 63.234 63.100 0.003 0.000 0.763 188 P CB 1.293 32.996 31.700 0.005 0.000 0.806 189 A N 4.422 127.235 122.820 -0.011 0.000 2.009 189 A HA -0.252 4.069 4.320 0.001 0.000 0.222 189 A C 1.721 179.279 177.584 -0.042 0.000 1.175 189 A CA 2.192 54.218 52.037 -0.018 0.000 0.651 189 A CB -0.935 18.065 19.000 -0.000 0.000 0.815 189 A HN 0.660 nan 8.150 nan 0.000 0.459 190 D N -0.630 119.745 120.400 -0.041 0.000 2.347 190 D HA 0.209 4.850 4.640 0.001 0.000 0.213 190 D C 1.609 177.851 176.300 -0.097 0.000 0.985 190 D CA 0.919 54.886 54.000 -0.056 0.000 0.879 190 D CB -0.275 40.505 40.800 -0.035 0.000 0.919 190 D HN 0.407 nan 8.370 nan 0.000 0.526 191 A N 0.973 123.726 122.820 -0.110 0.000 1.970 191 A HA 0.060 4.381 4.320 0.001 0.000 0.216 191 A C 2.433 179.844 177.584 -0.288 0.000 1.170 191 A CA 0.324 52.263 52.037 -0.163 0.000 0.645 191 A CB -0.546 18.382 19.000 -0.121 0.000 0.816 191 A HN 0.200 nan 8.150 nan 0.000 0.447 192 L N 0.095 121.148 121.223 -0.282 0.000 1.943 192 L HA -0.120 4.220 4.340 0.001 0.000 0.215 192 L C 0.589 177.077 176.870 -0.636 0.000 1.074 192 L CA 0.659 55.203 54.840 -0.492 0.000 0.759 192 L CB -0.878 40.963 42.059 -0.363 0.000 0.888 192 L HN 0.315 nan 8.230 nan 0.000 0.433 193 E N 0.393 120.382 120.200 -0.352 0.000 2.608 193 E HA 0.013 4.364 4.350 0.001 0.000 0.259 193 E C 0.806 177.313 176.600 -0.156 0.000 0.951 193 E CA 0.944 57.257 56.400 -0.146 0.000 0.945 193 E CB 0.408 30.093 29.700 -0.024 0.000 0.916 193 E HN 0.415 nan 8.360 nan 0.000 0.477 194 A N 2.586 125.363 122.820 -0.072 0.000 3.595 194 A HA -0.103 4.218 4.320 0.001 0.000 0.236 194 A C 1.227 178.745 177.584 -0.109 0.000 1.044 194 A CA 1.244 53.240 52.037 -0.068 0.000 1.645 194 A CB -1.989 16.962 19.000 -0.082 0.000 0.926 194 A HN 1.749 nan 8.150 nan 0.000 0.816 195 G N -0.786 107.865 108.800 -0.248 0.000 2.341 195 G HA2 0.058 4.018 3.960 0.001 0.000 0.278 195 G HA3 0.058 4.018 3.960 0.001 0.000 0.278 195 G C -0.405 174.186 174.900 -0.514 0.000 1.111 195 G CA 0.979 45.870 45.100 -0.348 0.000 0.982 195 G HN 1.556 nan 8.290 nan 0.000 0.502 196 D N -0.381 119.597 120.400 -0.703 0.000 2.540 196 D HA 0.462 5.103 4.640 0.001 0.000 0.251 196 D C 1.121 177.137 176.300 -0.474 0.000 1.159 196 D CA -0.800 52.940 54.000 -0.434 0.000 0.974 196 D CB -0.138 40.503 40.800 -0.264 0.000 0.996 196 D HN 0.440 nan 8.370 nan 0.000 0.512 197 Y N -0.036 120.247 120.300 -0.029 0.000 2.490 197 Y HA 0.039 4.590 4.550 0.001 0.000 0.285 197 Y C 1.841 177.733 175.900 -0.014 0.000 1.117 197 Y CA -0.047 58.039 58.100 -0.024 0.000 1.262 197 Y CB 0.386 38.836 38.460 -0.017 0.000 1.043 197 Y HN 0.173 nan 8.280 nan 0.000 0.553 198 D N 0.302 120.757 120.400 0.092 0.000 2.144 198 D HA -0.153 4.488 4.640 0.001 0.000 0.200 198 D C 2.118 178.440 176.300 0.036 0.000 0.978 198 D CA 0.813 54.850 54.000 0.061 0.000 0.833 198 D CB -0.193 40.631 40.800 0.040 0.000 0.961 198 D HN 0.204 nan 8.370 nan 0.000 0.470 199 R N 0.564 121.069 120.500 0.007 0.000 2.083 199 R HA -0.103 4.238 4.340 0.001 0.000 0.237 199 R C 2.411 178.721 176.300 0.017 0.000 1.137 199 R CA 0.785 56.886 56.100 0.001 0.000 0.951 199 R CB -0.433 29.848 30.300 -0.031 0.000 0.851 199 R HN 0.212 nan 8.270 nan 0.000 0.434 200 I N -0.048 120.534 120.570 0.020 0.000 2.286 200 I HA -0.245 3.925 4.170 0.001 0.000 0.248 200 I C 2.192 178.331 176.117 0.037 0.000 1.115 200 I CA 1.427 62.745 61.300 0.031 0.000 1.392 200 I CB -0.264 37.771 38.000 0.059 0.000 1.065 200 I HN 0.178 nan 8.210 nan 0.000 0.418 201 T N 0.288 114.873 114.554 0.051 0.000 2.708 201 T HA -0.233 4.117 4.350 0.001 0.000 0.266 201 T C 1.943 176.667 174.700 0.040 0.000 1.037 201 T CA 1.421 63.547 62.100 0.042 0.000 1.146 201 T CB -0.159 68.738 68.868 0.047 0.000 0.865 201 T HN 0.269 nan 8.240 nan 0.000 0.435 202 K N 0.640 121.065 120.400 0.042 0.000 2.009 202 K HA -0.046 4.275 4.320 0.001 0.000 0.210 202 K C 2.238 178.876 176.600 0.063 0.000 1.049 202 K CA 1.190 57.505 56.287 0.047 0.000 0.929 202 K CB -0.344 32.181 32.500 0.042 0.000 0.714 202 K HN 0.251 nan 8.250 nan 0.000 0.440 203 L N 0.370 121.634 121.223 0.068 0.000 2.042 203 L HA -0.223 4.117 4.340 0.001 0.000 0.210 203 L C 2.589 179.512 176.870 0.089 0.000 1.076 203 L CA 1.432 56.335 54.840 0.106 0.000 0.749 203 L CB -0.532 41.590 42.059 0.105 0.000 0.893 203 L HN 0.312 nan 8.230 nan 0.000 0.432 204 A N -0.236 122.602 122.820 0.030 0.000 1.873 204 A HA -0.234 4.087 4.320 0.001 0.000 0.215 204 A C 2.446 180.059 177.584 0.050 0.000 1.186 204 A CA 1.698 53.737 52.037 0.003 0.000 0.616 204 A CB -0.566 18.426 19.000 -0.013 0.000 0.823 204 A HN 0.322 nan 8.150 nan 0.000 0.442 205 R N -0.124 120.409 120.500 0.056 0.000 2.083 205 R HA -0.178 4.163 4.340 0.001 0.000 0.237 205 R C 2.054 178.411 176.300 0.095 0.000 1.137 205 R CA 1.887 58.025 56.100 0.065 0.000 0.951 205 R CB -0.289 30.042 30.300 0.053 0.000 0.851 205 R HN 0.702 nan 8.270 nan 0.000 0.434 206 E N -0.261 120.006 120.200 0.112 0.000 2.110 206 E HA -0.185 4.166 4.350 0.001 0.000 0.193 206 E C 1.921 178.653 176.600 0.221 0.000 0.988 206 E CA 1.106 57.594 56.400 0.146 0.000 0.804 206 E CB -0.100 29.684 29.700 0.140 0.000 0.745 206 E HN 0.447 nan 8.360 nan 0.000 0.458 207 A N 0.939 123.908 122.820 0.248 0.000 1.877 207 A HA -0.151 4.170 4.320 0.001 0.000 0.216 207 A C 2.513 180.311 177.584 0.357 0.000 1.186 207 A CA 1.250 53.501 52.037 0.357 0.000 0.620 207 A CB -0.663 18.458 19.000 0.202 0.000 0.822 207 A HN 0.122 nan 8.150 nan 0.000 0.443 208 V N 0.374 120.409 119.914 0.203 0.000 2.343 208 V HA -0.250 3.871 4.120 0.001 0.000 0.247 208 V C 2.375 178.549 176.094 0.133 0.000 1.051 208 V CA 2.221 64.611 62.300 0.149 0.000 1.036 208 V CB -0.879 30.996 31.823 0.087 0.000 0.654 208 V HN 0.636 nan 8.190 nan 0.000 0.451 209 E N 0.526 120.805 120.200 0.130 0.000 2.152 209 E HA -0.080 4.271 4.350 0.001 0.000 0.192 209 E C 2.273 178.942 176.600 0.114 0.000 0.983 209 E CA 1.064 57.525 56.400 0.101 0.000 0.818 209 E CB -0.384 29.368 29.700 0.087 0.000 0.758 209 E HN 0.634 nan 8.360 nan 0.000 0.467 210 G N 1.018 109.936 108.800 0.196 0.000 2.625 210 G HA2 -0.085 3.876 3.960 0.001 0.000 0.214 210 G HA3 -0.085 3.876 3.960 0.001 0.000 0.214 210 G C 1.483 176.425 174.900 0.070 0.000 1.132 210 G CA 0.613 45.844 45.100 0.219 0.000 0.782 210 G HN 0.286 nan 8.290 nan 0.000 0.538 211 A N 0.120 122.957 122.820 0.029 0.000 2.081 211 A HA 0.285 4.606 4.320 0.001 0.000 0.214 211 A C 1.335 178.856 177.584 -0.105 0.000 1.158 211 A CA 0.077 52.010 52.037 -0.174 0.000 0.724 211 A CB 0.051 19.021 19.000 -0.049 0.000 0.826 211 A HN 0.326 nan 8.150 nan 0.000 0.463 212 K N 0.584 120.965 120.400 -0.031 0.000 2.436 212 K HA 0.351 4.672 4.320 0.001 0.000 0.275 212 K C -0.056 176.526 176.600 -0.030 0.000 0.999 212 K CA -0.058 56.218 56.287 -0.019 0.000 0.980 212 K CB 0.275 32.777 32.500 0.004 0.000 0.919 212 K HN 0.383 nan 8.250 nan 0.000 0.484 213 L N 0.000 121.209 121.223 -0.024 0.000 2.949 213 L HA 0.000 4.341 4.340 0.001 0.000 0.249 213 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 213 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502