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 2gc2_1_B DATA FIRST_RESID 0 DATA SEQUENCE MMYKEPFGVK VDFETGIIEG AKKSVRRLSD MEGYFVDERA WKELVEKEDP DATA SEQUENCE VVYEVYAVEQ EEKEGDLNFA TTVLYPGKVG KEFFFTKGHF HAKLDRAEVY DATA SEQUENCE VALKGKGGML LQTPEGDAKW ISMEPGTVVY VPPYWAHRTV NIGDEPFIFL DATA SEQUENCE AIYPADAGHD YGTIAEKGFS KIVIEENGEV KVVDNPRW 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.015 176.300 -0.476 0.000 1.140 0 M CA 0.000 55.090 55.300 -0.350 0.000 0.988 0 M CB 0.000 32.309 32.600 -0.486 0.000 1.302 1 M N 5.041 124.389 119.600 -0.419 0.000 2.108 1 M HA 0.403 4.876 4.480 -0.012 0.000 0.347 1 M C -1.580 174.496 176.300 -0.373 0.000 1.326 1 M CA 0.018 55.144 55.300 -0.291 0.000 1.126 1 M CB 0.299 32.817 32.600 -0.138 0.000 1.606 1 M HN 0.580 nan 8.290 nan 0.000 0.462 2 Y N 1.627 121.938 120.300 0.018 0.000 2.393 2 Y HA 0.452 4.995 4.550 -0.012 0.000 0.341 2 Y C 0.019 175.937 175.900 0.030 0.000 0.988 2 Y CA -1.128 56.985 58.100 0.021 0.000 1.078 2 Y CB 1.601 40.072 38.460 0.018 0.000 1.203 2 Y HN 0.513 nan 8.280 nan 0.000 0.453 3 K N 1.177 121.698 120.400 0.201 0.000 2.126 3 K HA 0.217 4.530 4.320 -0.012 0.000 0.257 3 K C -0.582 176.107 176.600 0.148 0.000 1.007 3 K CA -0.774 55.602 56.287 0.147 0.000 0.928 3 K CB 0.653 33.233 32.500 0.133 0.000 1.013 3 K HN 0.463 nan 8.250 nan 0.000 0.473 4 E N 2.499 122.789 120.200 0.150 0.000 2.229 4 E HA 0.176 4.518 4.350 -0.012 0.000 0.283 4 E C -2.326 174.382 176.600 0.179 0.000 1.030 4 E CA -2.091 54.395 56.400 0.144 0.000 0.836 4 E CB 0.449 30.232 29.700 0.137 0.000 1.068 4 E HN 0.195 nan 8.360 nan 0.000 0.401 5 P HA 0.107 nan 4.420 nan 0.000 0.267 5 P C -1.021 176.352 177.300 0.122 0.000 1.201 5 P CA 0.321 63.429 63.100 0.013 0.000 0.775 5 P CB 0.143 31.828 31.700 -0.024 0.000 0.854 6 F N -1.550 118.424 119.950 0.040 0.000 2.645 6 F HA 0.777 5.294 4.527 -0.017 0.000 0.310 6 F C -0.313 175.513 175.800 0.042 0.000 1.102 6 F CA -1.159 56.867 58.000 0.044 0.000 0.952 6 F CB 1.129 40.164 39.000 0.058 0.000 1.326 6 F HN 0.376 nan 8.300 nan 0.000 0.456 7 G N 0.579 109.506 108.800 0.212 0.000 2.453 7 G HA2 0.700 4.653 3.960 -0.012 0.000 0.323 7 G HA3 0.700 4.653 3.960 -0.012 0.000 0.323 7 G C -1.607 173.451 174.900 0.263 0.000 1.198 7 G CA -0.942 44.238 45.100 0.132 0.000 0.959 7 G HN 1.410 nan 8.290 nan 0.000 0.482 8 V N -1.246 118.801 119.914 0.221 0.000 2.888 8 V HA 0.682 4.794 4.120 -0.012 0.000 0.309 8 V C -0.915 175.248 176.094 0.116 0.000 1.114 8 V CA -1.705 60.719 62.300 0.208 0.000 0.940 8 V CB 1.847 33.860 31.823 0.317 0.000 1.021 8 V HN 0.529 nan 8.190 nan 0.000 0.426 9 K N 2.402 122.845 120.400 0.072 0.000 2.297 9 K HA 0.639 4.952 4.320 -0.012 0.000 0.286 9 K C -0.580 176.045 176.600 0.042 0.000 1.053 9 K CA -0.157 56.145 56.287 0.024 0.000 0.940 9 K CB 1.376 33.871 32.500 -0.008 0.000 1.019 9 K HN 0.654 nan 8.250 nan 0.000 0.475 10 V N 2.912 122.855 119.914 0.049 0.000 2.370 10 V HA 0.127 4.240 4.120 -0.012 0.000 0.283 10 V C -0.306 175.821 176.094 0.055 0.000 1.023 10 V CA -0.955 61.404 62.300 0.100 0.000 0.857 10 V CB 1.503 33.466 31.823 0.233 0.000 0.985 10 V HN 0.669 nan 8.190 nan 0.000 0.443 11 D N 4.085 124.501 120.400 0.028 0.000 2.336 11 D HA 0.160 4.793 4.640 -0.012 0.000 0.249 11 D C 0.630 177.031 176.300 0.168 0.000 1.213 11 D CA -0.271 53.737 54.000 0.013 0.000 0.870 11 D CB 0.822 41.609 40.800 -0.021 0.000 1.076 11 D HN 0.336 nan 8.370 nan 0.000 0.483 12 F N 1.997 121.928 119.950 -0.031 0.000 2.641 12 F HA -0.027 4.501 4.527 0.001 0.000 0.298 12 F C 2.047 177.835 175.800 -0.021 0.000 1.146 12 F CA 0.316 58.300 58.000 -0.025 0.000 1.464 12 F CB -0.305 38.688 39.000 -0.012 0.000 1.101 12 F HN 0.439 nan 8.300 nan 0.000 0.585 13 E N -0.526 119.763 120.200 0.148 0.000 2.170 13 E HA -0.054 4.289 4.350 -0.012 0.000 0.191 13 E C 2.171 178.803 176.600 0.054 0.000 0.981 13 E CA 1.630 58.080 56.400 0.085 0.000 0.830 13 E CB -0.285 29.448 29.700 0.055 0.000 0.775 13 E HN 0.452 nan 8.360 nan 0.000 0.470 14 T N -4.505 110.068 114.554 0.033 0.000 2.955 14 T HA 0.307 4.650 4.350 -0.012 0.000 0.251 14 T C 1.564 176.237 174.700 -0.046 0.000 1.002 14 T CA 0.775 62.876 62.100 0.002 0.000 0.970 14 T CB 0.728 69.588 68.868 -0.013 0.000 1.091 14 T HN 0.166 nan 8.240 nan 0.000 0.495 15 G N 1.869 110.638 108.800 -0.051 0.000 2.189 15 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.267 15 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.267 15 G C 0.076 174.780 174.900 -0.326 0.000 0.975 15 G CA 0.296 45.333 45.100 -0.105 0.000 0.644 15 G HN 0.698 nan 8.290 nan 0.000 0.537 16 I N 1.232 121.540 120.570 -0.436 0.000 2.556 16 I HA 0.282 4.445 4.170 -0.012 0.000 0.284 16 I C 0.831 176.675 176.117 -0.454 0.000 1.114 16 I CA -0.024 60.770 61.300 -0.843 0.000 1.418 16 I CB 0.710 38.417 38.000 -0.488 0.000 1.394 16 I HN 0.025 nan 8.210 nan 0.000 0.552 17 I N 6.446 126.750 120.570 -0.443 0.000 2.328 17 I HA 0.211 4.373 4.170 -0.012 0.000 0.287 17 I C 0.127 176.228 176.117 -0.026 0.000 1.012 17 I CA -0.714 60.542 61.300 -0.074 0.000 1.195 17 I CB 0.704 38.767 38.000 0.106 0.000 1.350 17 I HN 0.497 nan 8.210 nan 0.000 0.464 18 E N 4.900 125.093 120.200 -0.012 0.000 2.376 18 E HA 0.170 4.513 4.350 -0.012 0.000 0.266 18 E C 1.088 177.709 176.600 0.036 0.000 1.009 18 E CA 0.641 57.051 56.400 0.017 0.000 0.902 18 E CB 1.132 30.835 29.700 0.006 0.000 0.972 18 E HN 0.984 nan 8.360 nan 0.000 0.439 19 G N 2.201 111.027 108.800 0.043 0.000 2.217 19 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.246 19 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.246 19 G C 0.522 175.431 174.900 0.016 0.000 0.990 19 G CA 0.067 45.175 45.100 0.014 0.000 0.627 19 G HN 0.805 nan 8.290 nan 0.000 0.522 20 A N 0.258 123.121 122.820 0.072 0.000 2.406 20 A HA 0.570 4.882 4.320 -0.012 0.000 0.243 20 A C 0.775 178.391 177.584 0.054 0.000 1.082 20 A CA 0.799 52.877 52.037 0.068 0.000 0.786 20 A CB 0.252 19.349 19.000 0.160 0.000 1.029 20 A HN 0.698 nan 8.150 nan 0.000 0.495 21 K N 1.258 121.662 120.400 0.006 0.000 2.351 21 K HA 0.034 4.347 4.320 -0.012 0.000 0.287 21 K C -0.096 176.474 176.600 -0.050 0.000 1.068 21 K CA 0.240 56.517 56.287 -0.016 0.000 0.998 21 K CB 0.031 32.518 32.500 -0.021 0.000 0.968 21 K HN 0.577 nan 8.250 nan 0.000 0.464 22 K N 2.770 123.115 120.400 -0.092 0.000 2.248 22 K HA 0.133 4.446 4.320 -0.012 0.000 0.281 22 K C -1.121 175.349 176.600 -0.217 0.000 1.054 22 K CA -0.361 55.771 56.287 -0.259 0.000 0.903 22 K CB 1.024 33.369 32.500 -0.259 0.000 1.077 22 K HN 0.437 nan 8.250 nan 0.000 0.474 23 S N 2.503 118.051 115.700 -0.253 0.000 2.473 23 S HA 0.399 4.861 4.470 -0.012 0.000 0.307 23 S C -0.957 173.506 174.600 -0.228 0.000 1.094 23 S CA -0.810 57.274 58.200 -0.193 0.000 1.070 23 S CB 1.757 64.868 63.200 -0.148 0.000 1.019 23 S HN 0.376 nan 8.310 nan 0.000 0.480 24 V N 3.723 123.515 119.914 -0.204 0.000 2.417 24 V HA 0.540 4.653 4.120 -0.012 0.000 0.291 24 V C -0.351 175.578 176.094 -0.275 0.000 1.024 24 V CA -0.821 61.354 62.300 -0.208 0.000 0.861 24 V CB 1.501 33.241 31.823 -0.138 0.000 0.985 24 V HN 0.650 nan 8.190 nan 0.000 0.436 25 R N 3.506 123.754 120.500 -0.420 0.000 2.275 25 R HA 0.534 4.867 4.340 -0.012 0.000 0.326 25 R C -0.154 175.969 176.300 -0.295 0.000 0.973 25 R CA -0.360 55.460 56.100 -0.466 0.000 0.854 25 R CB 1.038 30.792 30.300 -0.911 0.000 1.156 25 R HN 0.644 nan 8.270 nan 0.000 0.487 26 R N 1.787 122.181 120.500 -0.175 0.000 2.528 26 R HA 0.156 4.489 4.340 -0.012 0.000 0.271 26 R C 1.077 177.331 176.300 -0.075 0.000 1.056 26 R CA -0.708 55.319 56.100 -0.122 0.000 1.117 26 R CB 0.574 30.817 30.300 -0.096 0.000 1.085 26 R HN 0.362 nan 8.270 nan 0.000 0.530 27 L N 1.631 122.798 121.223 -0.094 0.000 2.129 27 L HA -0.234 4.099 4.340 -0.012 0.000 0.212 27 L C 1.920 178.943 176.870 0.255 0.000 1.087 27 L CA 2.071 56.916 54.840 0.008 0.000 0.757 27 L CB -0.428 41.513 42.059 -0.197 0.000 0.896 27 L HN 0.809 nan 8.230 nan 0.000 0.434 28 S N -2.299 113.461 115.700 0.101 0.000 2.447 28 S HA -0.109 4.353 4.470 -0.012 0.000 0.233 28 S C 1.430 176.212 174.600 0.304 0.000 1.006 28 S CA 0.862 59.203 58.200 0.235 0.000 0.957 28 S CB -0.555 62.672 63.200 0.045 0.000 0.773 28 S HN 0.487 nan 8.310 nan 0.000 0.507 29 D N 1.142 121.637 120.400 0.158 0.000 2.352 29 D HA 0.151 4.783 4.640 -0.012 0.000 0.232 29 D C 0.526 176.898 176.300 0.120 0.000 1.055 29 D CA 0.590 54.645 54.000 0.092 0.000 0.891 29 D CB -0.047 40.733 40.800 -0.034 0.000 0.897 29 D HN 0.508 nan 8.370 nan 0.000 0.529 30 M N 0.538 120.299 119.600 0.268 0.000 2.876 30 M HA 0.124 4.597 4.480 -0.012 0.000 0.367 30 M C 0.092 176.488 176.300 0.160 0.000 1.242 30 M CA -0.276 55.163 55.300 0.231 0.000 0.889 30 M CB 1.236 34.003 32.600 0.279 0.000 1.353 30 M HN -0.222 nan 8.290 nan 0.000 0.511 31 E N 0.496 120.662 120.200 -0.057 0.000 2.384 31 E HA 0.254 4.597 4.350 -0.012 0.000 0.266 31 E C 1.086 177.519 176.600 -0.279 0.000 1.012 31 E CA 0.962 56.958 56.400 -0.673 0.000 0.901 31 E CB 0.576 30.024 29.700 -0.419 0.000 0.967 31 E HN 0.601 nan 8.360 nan 0.000 0.435 32 G N 3.227 111.778 108.800 -0.415 0.000 2.160 32 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.251 32 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.251 32 G C 0.114 174.878 174.900 -0.225 0.000 1.008 32 G CA 0.658 45.615 45.100 -0.238 0.000 0.724 32 G HN 0.653 nan 8.290 nan 0.000 0.514 33 Y N -1.531 118.714 120.300 -0.092 0.000 2.581 33 Y HA 0.503 5.046 4.550 -0.011 0.000 0.271 33 Y C 1.282 177.166 175.900 -0.026 0.000 1.100 33 Y CA -0.107 57.978 58.100 -0.024 0.000 1.281 33 Y CB 0.482 38.929 38.460 -0.022 0.000 1.237 33 Y HN 0.216 nan 8.280 nan 0.000 0.514 34 F N -1.146 118.964 119.950 0.266 0.000 2.425 34 F HA 0.292 4.812 4.527 -0.012 0.000 0.331 34 F C 1.051 176.962 175.800 0.185 0.000 1.085 34 F CA -0.680 57.488 58.000 0.280 0.000 1.028 34 F CB 1.187 40.319 39.000 0.221 0.000 1.177 34 F HN -0.384 nan 8.300 nan 0.000 0.487 35 V N 0.010 120.148 119.914 0.374 0.000 2.295 35 V HA -0.230 3.883 4.120 -0.012 0.000 0.246 35 V C 0.847 177.066 176.094 0.209 0.000 1.049 35 V CA 1.688 64.129 62.300 0.235 0.000 1.024 35 V CB -0.380 31.562 31.823 0.198 0.000 0.648 35 V HN 0.684 nan 8.190 nan 0.000 0.447 36 D N 0.261 120.803 120.400 0.238 0.000 2.483 36 D HA 0.045 4.678 4.640 -0.012 0.000 0.220 36 D C 1.369 177.803 176.300 0.223 0.000 1.173 36 D CA -0.024 54.087 54.000 0.185 0.000 0.964 36 D CB 0.675 41.562 40.800 0.144 0.000 1.046 36 D HN 0.184 nan 8.370 nan 0.000 0.517 37 E N 2.385 122.705 120.200 0.199 0.000 2.118 37 E HA -0.158 4.185 4.350 -0.012 0.000 0.195 37 E C 1.698 178.466 176.600 0.281 0.000 0.992 37 E CA 0.682 57.223 56.400 0.235 0.000 0.804 37 E CB 0.169 29.957 29.700 0.147 0.000 0.741 37 E HN 0.522 nan 8.360 nan 0.000 0.458 38 R N -0.124 120.485 120.500 0.182 0.000 2.075 38 R HA -0.024 4.309 4.340 -0.012 0.000 0.232 38 R C 2.266 178.635 176.300 0.115 0.000 1.126 38 R CA 1.053 57.235 56.100 0.138 0.000 0.963 38 R CB -0.176 30.175 30.300 0.086 0.000 0.858 38 R HN 0.087 nan 8.270 nan 0.000 0.435 39 A N 0.120 123.007 122.820 0.112 0.000 1.933 39 A HA -0.212 4.101 4.320 -0.012 0.000 0.218 39 A C 1.811 179.425 177.584 0.051 0.000 1.175 39 A CA 1.216 53.290 52.037 0.061 0.000 0.628 39 A CB -0.767 18.261 19.000 0.047 0.000 0.814 39 A HN 0.629 nan 8.150 nan 0.000 0.444 40 W N 0.942 122.228 121.300 -0.023 0.000 2.353 40 W HA -0.196 4.457 4.660 -0.012 0.000 0.319 40 W C 2.030 178.536 176.519 -0.023 0.000 1.207 40 W CA 2.267 59.583 57.345 -0.048 0.000 1.291 40 W CB -0.140 29.346 29.460 0.043 0.000 1.159 40 W HN 0.175 nan 8.180 nan 0.000 0.478 41 K N 1.002 121.419 120.400 0.028 0.000 2.113 41 K HA -0.214 4.099 4.320 -0.012 0.000 0.208 41 K C 1.836 178.285 176.600 -0.253 0.000 1.047 41 K CA 2.288 58.460 56.287 -0.192 0.000 0.928 41 K CB -0.611 31.967 32.500 0.130 0.000 0.716 41 K HN 0.430 nan 8.250 nan 0.000 0.446 42 E N -0.702 119.411 120.200 -0.145 0.000 2.112 42 E HA -0.121 4.222 4.350 -0.012 0.000 0.190 42 E C 1.748 178.249 176.600 -0.164 0.000 0.979 42 E CA 0.739 57.066 56.400 -0.122 0.000 0.814 42 E CB -0.103 29.561 29.700 -0.059 0.000 0.762 42 E HN 0.090 nan 8.360 nan 0.000 0.460 43 L N 0.715 121.815 121.223 -0.204 0.000 2.156 43 L HA -0.097 4.236 4.340 -0.012 0.000 0.208 43 L C 2.075 178.779 176.870 -0.275 0.000 1.095 43 L CA 1.129 55.850 54.840 -0.198 0.000 0.770 43 L CB -0.084 41.876 42.059 -0.166 0.000 0.914 43 L HN -0.063 nan 8.230 nan 0.000 0.439 44 V N -0.402 119.237 119.914 -0.459 0.000 2.307 44 V HA -0.265 3.847 4.120 -0.012 0.000 0.245 44 V C 2.458 178.377 176.094 -0.292 0.000 1.045 44 V CA 1.944 63.953 62.300 -0.484 0.000 1.024 44 V CB -0.564 30.746 31.823 -0.856 0.000 0.651 44 V HN 0.473 nan 8.190 nan 0.000 0.449 45 E N -0.143 119.906 120.200 -0.252 0.000 2.106 45 E HA -0.239 4.104 4.350 -0.012 0.000 0.192 45 E C 2.247 178.775 176.600 -0.120 0.000 0.984 45 E CA 1.169 57.475 56.400 -0.156 0.000 0.806 45 E CB -0.089 29.538 29.700 -0.122 0.000 0.750 45 E HN 0.491 nan 8.360 nan 0.000 0.458 46 K N 0.147 120.474 120.400 -0.122 0.000 2.314 46 K HA -0.075 4.238 4.320 -0.012 0.000 0.198 46 K C 1.590 178.140 176.600 -0.084 0.000 1.045 46 K CA 0.911 57.145 56.287 -0.089 0.000 0.988 46 K CB 0.505 32.957 32.500 -0.080 0.000 0.783 46 K HN 0.005 nan 8.250 nan 0.000 0.484 47 E N -0.653 119.485 120.200 -0.103 0.000 2.756 47 E HA -0.083 4.260 4.350 -0.012 0.000 0.218 47 E C -1.016 175.523 176.600 -0.102 0.000 1.042 47 E CA 0.229 56.578 56.400 -0.086 0.000 1.713 47 E CB 0.590 30.251 29.700 -0.065 0.000 2.443 47 E HN 0.125 nan 8.360 nan 0.000 1.080 48 D N 2.350 122.665 120.400 -0.142 0.000 2.904 48 D HA -0.106 4.527 4.640 -0.012 0.000 0.231 48 D C -2.511 173.719 176.300 -0.116 0.000 1.185 48 D CA 0.515 54.421 54.000 -0.157 0.000 0.783 48 D CB -0.043 40.672 40.800 -0.142 0.000 0.961 48 D HN 0.152 nan 8.370 nan 0.000 0.409 49 P HA 0.123 nan 4.420 nan 0.000 0.274 49 P C -0.064 177.181 177.300 -0.092 0.000 1.246 49 P CA -0.625 62.442 63.100 -0.055 0.000 0.795 49 P CB 0.720 32.464 31.700 0.073 0.000 1.006 50 V N 2.479 122.331 119.914 -0.103 0.000 2.446 50 V HA -0.047 4.066 4.120 -0.012 0.000 0.276 50 V C 1.857 177.975 176.094 0.041 0.000 1.030 50 V CA 0.272 62.520 62.300 -0.087 0.000 1.033 50 V CB 0.563 32.304 31.823 -0.136 0.000 0.993 50 V HN 0.337 nan 8.190 nan 0.000 0.477 51 V N 5.294 125.199 119.914 -0.016 0.000 2.379 51 V HA 0.049 4.162 4.120 -0.012 0.000 0.243 51 V C 0.382 176.764 176.094 0.479 0.000 1.035 51 V CA 1.350 63.675 62.300 0.042 0.000 1.035 51 V CB -0.619 31.115 31.823 -0.149 0.000 0.673 51 V HN 0.952 nan 8.190 nan 0.000 0.457 52 Y N -2.014 118.401 120.300 0.192 0.000 2.656 52 Y HA 0.797 5.339 4.550 -0.013 0.000 0.334 52 Y C -0.958 175.015 175.900 0.122 0.000 1.179 52 Y CA -1.517 56.697 58.100 0.190 0.000 1.050 52 Y CB 1.298 39.839 38.460 0.135 0.000 1.308 52 Y HN -0.033 nan 8.280 nan 0.000 0.456 53 E N 1.172 121.478 120.200 0.178 0.000 2.266 53 E HA 0.706 5.049 4.350 -0.012 0.000 0.268 53 E C -1.717 174.857 176.600 -0.044 0.000 0.879 53 E CA -1.171 55.220 56.400 -0.015 0.000 0.762 53 E CB 3.042 32.761 29.700 0.032 0.000 1.199 53 E HN 0.557 nan 8.360 nan 0.000 0.422 54 V N 3.021 122.824 119.914 -0.184 0.000 2.604 54 V HA 0.366 4.479 4.120 -0.012 0.000 0.305 54 V C -1.346 174.545 176.094 -0.338 0.000 1.043 54 V CA -0.783 61.450 62.300 -0.112 0.000 0.888 54 V CB 1.111 32.950 31.823 0.026 0.000 0.995 54 V HN 0.598 nan 8.190 nan 0.000 0.429 55 Y N 2.679 122.988 120.300 0.015 0.000 2.388 55 Y HA 0.735 5.281 4.550 -0.007 0.000 0.328 55 Y C 0.395 176.302 175.900 0.012 0.000 0.963 55 Y CA -0.524 57.584 58.100 0.014 0.000 1.240 55 Y CB 1.661 40.135 38.460 0.022 0.000 1.118 55 Y HN 0.699 nan 8.280 nan 0.000 0.484 56 A N 2.783 125.652 122.820 0.081 0.000 2.318 56 A HA 0.796 5.109 4.320 -0.012 0.000 0.324 56 A C -1.107 176.414 177.584 -0.104 0.000 1.170 56 A CA -0.728 51.325 52.037 0.026 0.000 0.810 56 A CB 0.802 19.852 19.000 0.083 0.000 1.198 56 A HN 0.483 nan 8.150 nan 0.000 0.484 57 V N 3.569 123.274 119.914 -0.349 0.000 2.293 57 V HA 0.329 4.442 4.120 -0.012 0.000 0.275 57 V C -0.192 175.677 176.094 -0.375 0.000 1.021 57 V CA -0.295 61.730 62.300 -0.458 0.000 0.815 57 V CB 0.639 31.961 31.823 -0.836 0.000 1.025 57 V HN 0.941 nan 8.190 nan 0.000 0.448 58 E N 3.626 123.728 120.200 -0.163 0.000 2.199 58 E HA 0.513 4.856 4.350 -0.012 0.000 0.269 58 E C -0.883 175.692 176.600 -0.041 0.000 0.899 58 E CA -0.859 55.484 56.400 -0.094 0.000 0.772 58 E CB 2.333 32.028 29.700 -0.008 0.000 1.155 58 E HN 0.519 nan 8.360 nan 0.000 0.408 59 Q N 1.200 120.982 119.800 -0.031 0.000 2.171 59 Q HA 0.236 4.568 4.340 -0.012 0.000 0.217 59 Q C 0.144 176.150 176.000 0.010 0.000 0.995 59 Q CA -0.510 55.298 55.803 0.008 0.000 0.979 59 Q CB 0.591 29.342 28.738 0.022 0.000 1.152 59 Q HN 0.447 nan 8.270 nan 0.000 0.525 60 E N 1.226 121.436 120.200 0.018 0.000 2.438 60 E HA -0.054 4.289 4.350 -0.012 0.000 0.261 60 E C -0.476 176.133 176.600 0.015 0.000 1.103 60 E CA 0.245 56.656 56.400 0.018 0.000 0.959 60 E CB 0.392 30.103 29.700 0.019 0.000 0.958 60 E HN 0.361 nan 8.360 nan 0.000 0.447 61 E N 1.945 122.156 120.200 0.019 0.000 1.775 61 E HA 0.034 4.376 4.350 -0.012 0.000 0.266 61 E C -0.011 176.596 176.600 0.012 0.000 1.191 61 E CA 0.182 56.592 56.400 0.016 0.000 1.048 61 E CB 0.097 29.811 29.700 0.023 0.000 1.081 61 E HN 0.138 nan 8.360 nan 0.000 0.434 62 K N 2.519 122.924 120.400 0.008 0.000 2.316 62 K HA 0.122 4.435 4.320 -0.012 0.000 0.251 62 K C -0.477 176.127 176.600 0.006 0.000 0.934 62 K CA -0.841 55.451 56.287 0.009 0.000 0.802 62 K CB 1.248 33.756 32.500 0.013 0.000 1.171 62 K HN 0.245 nan 8.250 nan 0.000 0.426 63 E N 2.689 122.894 120.200 0.009 0.000 2.465 63 E HA 0.096 4.439 4.350 -0.012 0.000 0.260 63 E C 0.518 177.124 176.600 0.011 0.000 0.980 63 E CA 1.081 57.487 56.400 0.009 0.000 0.927 63 E CB 0.147 29.855 29.700 0.013 0.000 0.934 63 E HN 0.825 nan 8.360 nan 0.000 0.459 64 G N 3.520 112.325 108.800 0.009 0.000 2.253 64 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.251 64 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.251 64 G C 0.160 175.063 174.900 0.006 0.000 0.998 64 G CA 0.233 45.340 45.100 0.011 0.000 0.621 64 G HN 0.718 nan 8.290 nan 0.000 0.524 65 D N 0.064 120.464 120.400 0.001 0.000 2.387 65 D HA 0.718 5.351 4.640 -0.012 0.000 0.251 65 D C 0.335 176.619 176.300 -0.026 0.000 1.141 65 D CA -0.144 53.854 54.000 -0.003 0.000 0.987 65 D CB 0.950 41.753 40.800 0.005 0.000 1.116 65 D HN 0.258 nan 8.370 nan 0.000 0.491 66 L N 2.112 123.315 121.223 -0.033 0.000 2.431 66 L HA 0.385 4.718 4.340 -0.012 0.000 0.266 66 L C -0.403 176.401 176.870 -0.110 0.000 0.978 66 L CA -0.993 53.802 54.840 -0.074 0.000 0.822 66 L CB 2.047 44.089 42.059 -0.029 0.000 1.310 66 L HN 0.229 nan 8.230 nan 0.000 0.409 67 N N 1.887 120.385 118.700 -0.337 0.000 2.472 67 N HA 0.719 5.452 4.740 -0.012 0.000 0.289 67 N C -1.043 174.209 175.510 -0.431 0.000 1.156 67 N CA -0.289 52.460 53.050 -0.502 0.000 0.940 67 N CB 1.911 39.837 38.487 -0.935 0.000 1.200 67 N HN 0.405 nan 8.380 nan 0.000 0.511 68 F N -1.849 117.939 119.950 -0.270 0.000 2.626 68 F HA 0.930 5.449 4.527 -0.013 0.000 0.311 68 F C -1.092 174.790 175.800 0.137 0.000 1.088 68 F CA -1.306 56.661 58.000 -0.055 0.000 0.949 68 F CB 1.383 40.376 39.000 -0.012 0.000 1.322 68 F HN 0.496 nan 8.300 nan 0.000 0.461 69 A N 1.089 124.136 122.820 0.378 0.000 2.566 69 A HA 0.674 4.986 4.320 -0.012 0.000 0.297 69 A C -0.737 176.976 177.584 0.215 0.000 1.059 69 A CA -0.345 51.850 52.037 0.264 0.000 0.691 69 A CB 1.026 20.208 19.000 0.303 0.000 1.282 69 A HN 1.254 nan 8.150 nan 0.000 0.401 70 T N -0.385 114.272 114.554 0.172 0.000 2.928 70 T HA 0.761 5.104 4.350 -0.012 0.000 0.284 70 T C -0.031 174.625 174.700 -0.073 0.000 1.008 70 T CA -0.372 61.743 62.100 0.024 0.000 1.057 70 T CB 1.372 70.261 68.868 0.036 0.000 1.018 70 T HN 0.645 nan 8.240 nan 0.000 0.493 71 T N 1.739 116.003 114.554 -0.483 0.000 2.841 71 T HA 0.536 4.879 4.350 -0.012 0.000 0.283 71 T C -0.595 173.760 174.700 -0.575 0.000 1.000 71 T CA -0.663 61.112 62.100 -0.542 0.000 0.977 71 T CB 1.479 69.855 68.868 -0.819 0.000 0.979 71 T HN 0.614 nan 8.240 nan 0.000 0.446 72 V N 4.420 124.191 119.914 -0.238 0.000 2.313 72 V HA 0.398 4.511 4.120 -0.012 0.000 0.278 72 V C -0.177 175.760 176.094 -0.261 0.000 1.017 72 V CA -0.760 61.369 62.300 -0.284 0.000 0.823 72 V CB 1.142 32.816 31.823 -0.247 0.000 1.010 72 V HN 0.717 nan 8.190 nan 0.000 0.443 73 L N 5.833 126.973 121.223 -0.137 0.000 2.265 73 L HA 0.528 4.861 4.340 -0.012 0.000 0.289 73 L C -0.721 176.222 176.870 0.122 0.000 1.033 73 L CA -0.485 54.442 54.840 0.146 0.000 0.814 73 L CB 0.953 43.242 42.059 0.384 0.000 1.203 73 L HN 0.543 nan 8.230 nan 0.000 0.423 74 Y N 5.746 126.275 120.300 0.381 0.000 2.336 74 Y HA 0.216 4.759 4.550 -0.012 0.000 0.331 74 Y C -1.671 174.463 175.900 0.389 0.000 1.211 74 Y CA -1.971 56.340 58.100 0.353 0.000 1.346 74 Y CB 0.101 38.758 38.460 0.328 0.000 1.271 74 Y HN 0.465 nan 8.280 nan 0.000 0.538 75 P HA 0.321 nan 4.420 nan 0.000 0.271 75 P C -0.159 177.027 177.300 -0.190 0.000 1.216 75 P CA 0.126 63.312 63.100 0.144 0.000 0.771 75 P CB 1.209 32.983 31.700 0.123 0.000 0.864 76 G N 1.567 110.039 108.800 -0.546 0.000 2.325 76 G HA2 0.387 4.340 3.960 -0.012 0.000 0.297 76 G HA3 0.387 4.340 3.960 -0.012 0.000 0.297 76 G C -1.997 172.291 174.900 -1.020 0.000 1.448 76 G CA -0.800 43.516 45.100 -1.306 0.000 0.838 76 G HN 0.411 nan 8.290 nan 0.000 0.579 77 K N -0.574 119.385 120.400 -0.735 0.000 2.426 77 K HA 0.663 4.976 4.320 -0.012 0.000 0.251 77 K C -1.172 175.353 176.600 -0.125 0.000 0.941 77 K CA -0.943 55.156 56.287 -0.313 0.000 0.808 77 K CB 3.260 35.565 32.500 -0.324 0.000 1.265 77 K HN 0.272 nan 8.250 nan 0.000 0.432 78 V N 2.867 122.745 119.914 -0.061 0.000 2.275 78 V HA 0.378 4.490 4.120 -0.012 0.000 0.272 78 V C 0.754 176.834 176.094 -0.022 0.000 1.028 78 V CA 0.422 62.651 62.300 -0.119 0.000 0.810 78 V CB -0.050 31.474 31.823 -0.498 0.000 1.043 78 V HN 1.135 nan 8.190 nan 0.000 0.453 79 G N 5.615 114.394 108.800 -0.035 0.000 2.536 79 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.277 79 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.277 79 G C 0.777 175.630 174.900 -0.078 0.000 1.155 79 G CA 0.558 45.644 45.100 -0.024 0.000 0.960 79 G HN 0.553 nan 8.290 nan 0.000 0.544 80 K N 1.327 121.686 120.400 -0.068 0.000 2.361 80 K HA 0.186 4.499 4.320 -0.012 0.000 0.194 80 K C 0.953 177.421 176.600 -0.220 0.000 1.032 80 K CA 0.375 56.572 56.287 -0.151 0.000 1.048 80 K CB 0.507 32.953 32.500 -0.091 0.000 0.842 80 K HN 0.524 nan 8.250 nan 0.000 0.526 81 E N 1.238 121.413 120.200 -0.042 0.000 2.152 81 E HA 0.091 4.434 4.350 -0.012 0.000 0.285 81 E C -0.916 175.770 176.600 0.144 0.000 1.043 81 E CA -0.480 55.988 56.400 0.113 0.000 0.839 81 E CB 0.370 30.290 29.700 0.367 0.000 1.069 81 E HN -0.089 nan 8.360 nan 0.000 0.399 82 F N 3.561 123.642 119.950 0.218 0.000 2.595 82 F HA -0.008 4.512 4.527 -0.012 0.000 0.359 82 F C 0.829 176.870 175.800 0.402 0.000 1.147 82 F CA -0.281 57.840 58.000 0.202 0.000 1.341 82 F CB 0.283 39.370 39.000 0.146 0.000 1.104 82 F HN 0.437 nan 8.300 nan 0.000 0.603 83 F N 3.337 123.496 119.950 0.348 0.000 2.629 83 F HA 0.094 4.613 4.527 -0.013 0.000 0.369 83 F C 0.196 176.182 175.800 0.310 0.000 1.125 83 F CA -0.601 57.550 58.000 0.252 0.000 1.330 83 F CB -0.677 38.476 39.000 0.255 0.000 1.071 83 F HN 0.277 nan 8.300 nan 0.000 0.595 84 F N -1.376 118.883 119.950 0.516 0.000 2.685 84 F HA 0.613 5.132 4.527 -0.012 0.000 0.315 84 F C -0.440 175.373 175.800 0.022 0.000 1.126 84 F CA -1.855 56.273 58.000 0.213 0.000 0.950 84 F CB 0.182 39.231 39.000 0.081 0.000 1.360 84 F HN 0.360 nan 8.300 nan 0.000 0.469 85 T N -1.474 113.181 114.554 0.168 0.000 2.899 85 T HA 0.287 4.630 4.350 -0.012 0.000 0.295 85 T C 0.720 175.495 174.700 0.125 0.000 1.033 85 T CA -0.554 61.399 62.100 -0.245 0.000 1.084 85 T CB 1.143 69.785 68.868 -0.376 0.000 0.979 85 T HN 0.769 nan 8.240 nan 0.000 0.532 86 K N 1.429 121.912 120.400 0.138 0.000 2.074 86 K HA 0.079 4.392 4.320 -0.012 0.000 0.209 86 K C 1.267 178.056 176.600 0.314 0.000 1.048 86 K CA 1.183 57.520 56.287 0.083 0.000 0.926 86 K CB -0.961 31.554 32.500 0.025 0.000 0.713 86 K HN 1.131 nan 8.250 nan 0.000 0.444 87 G N 1.999 110.967 108.800 0.281 0.000 2.721 87 G HA2 -0.152 3.800 3.960 -0.012 0.000 0.686 87 G HA3 -0.152 3.800 3.960 -0.012 0.000 0.686 87 G C -0.905 174.116 174.900 0.202 0.000 1.236 87 G CA -0.243 44.944 45.100 0.145 0.000 0.786 87 G HN 0.549 nan 8.290 nan 0.000 0.616 88 H N -0.693 118.269 119.070 -0.179 0.000 3.060 88 H HA 0.582 5.130 4.556 -0.012 0.000 0.330 88 H C -1.253 173.795 175.328 -0.467 0.000 1.305 88 H CA -1.142 54.724 56.048 -0.304 0.000 1.209 88 H CB 0.505 29.924 29.762 -0.572 0.000 1.913 88 H HN 0.510 nan 8.280 nan 0.000 0.534 89 F N 0.783 120.647 119.950 -0.143 0.000 2.370 89 F HA 0.289 4.809 4.527 -0.012 0.000 0.319 89 F C 1.243 177.037 175.800 -0.009 0.000 1.129 89 F CA -0.145 57.772 58.000 -0.138 0.000 1.109 89 F CB 0.665 39.623 39.000 -0.070 0.000 1.262 89 F HN 0.470 nan 8.300 nan 0.000 0.534 90 H N -0.105 119.132 119.070 0.278 0.000 2.562 90 H HA 0.346 4.895 4.556 -0.012 0.000 0.352 90 H C 0.657 176.030 175.328 0.075 0.000 1.125 90 H CA -0.178 55.947 56.048 0.128 0.000 1.379 90 H CB 1.265 31.082 29.762 0.092 0.000 1.464 90 H HN 0.764 nan 8.280 nan 0.000 0.563 91 A N 3.033 125.948 122.820 0.158 0.000 1.902 91 A HA -0.116 4.196 4.320 -0.012 0.000 0.217 91 A C 0.732 178.350 177.584 0.056 0.000 1.181 91 A CA 1.081 53.170 52.037 0.086 0.000 0.623 91 A CB -0.188 18.851 19.000 0.065 0.000 0.818 91 A HN 0.641 nan 8.150 nan 0.000 0.443 92 K N 0.669 121.100 120.400 0.052 0.000 2.250 92 K HA 0.422 4.735 4.320 -0.012 0.000 0.280 92 K C 0.318 176.925 176.600 0.011 0.000 1.098 92 K CA -0.296 56.000 56.287 0.015 0.000 0.916 92 K CB 0.854 33.355 32.500 0.003 0.000 1.209 92 K HN 0.314 nan 8.250 nan 0.000 0.461 93 L N 1.902 123.085 121.223 -0.067 0.000 2.043 93 L HA -0.268 4.065 4.340 -0.012 0.000 0.212 93 L C 1.735 178.345 176.870 -0.432 0.000 1.075 93 L CA 1.523 56.253 54.840 -0.183 0.000 0.752 93 L CB -0.229 41.677 42.059 -0.255 0.000 0.891 93 L HN 0.709 nan 8.230 nan 0.000 0.432 94 D N -1.142 118.926 120.400 -0.552 0.000 2.378 94 D HA -0.100 4.533 4.640 -0.012 0.000 0.227 94 D C 0.534 176.776 176.300 -0.097 0.000 1.012 94 D CA 0.137 53.833 54.000 -0.508 0.000 0.905 94 D CB -0.195 40.430 40.800 -0.292 0.000 0.895 94 D HN -0.017 nan 8.370 nan 0.000 0.532 95 R N 0.970 121.482 120.500 0.021 0.000 2.347 95 R HA 0.587 4.920 4.340 -0.012 0.000 0.304 95 R C 0.396 176.834 176.300 0.231 0.000 1.072 95 R CA -0.693 55.474 56.100 0.111 0.000 0.980 95 R CB 0.300 30.619 30.300 0.031 0.000 0.986 95 R HN 0.192 nan 8.270 nan 0.000 0.448 96 A N 2.050 124.955 122.820 0.142 0.000 2.259 96 A HA 0.479 4.792 4.320 -0.012 0.000 0.278 96 A C -0.199 177.469 177.584 0.140 0.000 1.107 96 A CA -0.215 51.870 52.037 0.082 0.000 0.828 96 A CB 0.588 19.625 19.000 0.062 0.000 1.111 96 A HN 0.703 nan 8.150 nan 0.000 0.498 97 E N -1.235 118.984 120.200 0.032 0.000 2.390 97 E HA 0.571 4.914 4.350 -0.012 0.000 0.277 97 E C -2.024 174.630 176.600 0.090 0.000 0.939 97 E CA -0.581 55.886 56.400 0.111 0.000 0.769 97 E CB 2.249 32.039 29.700 0.150 0.000 1.251 97 E HN 0.405 nan 8.360 nan 0.000 0.450 98 V N 3.248 123.256 119.914 0.157 0.000 2.487 98 V HA 0.432 4.545 4.120 -0.012 0.000 0.298 98 V C -1.314 174.883 176.094 0.172 0.000 1.028 98 V CA -0.647 61.755 62.300 0.170 0.000 0.860 98 V CB 1.096 32.996 31.823 0.130 0.000 0.991 98 V HN 0.581 nan 8.190 nan 0.000 0.427 99 Y N 2.849 123.128 120.300 -0.034 0.000 2.393 99 Y HA 0.680 5.223 4.550 -0.011 0.000 0.341 99 Y C -0.017 175.853 175.900 -0.050 0.000 0.988 99 Y CA -0.999 57.075 58.100 -0.042 0.000 1.078 99 Y CB 2.287 40.640 38.460 -0.178 0.000 1.203 99 Y HN 0.376 nan 8.280 nan 0.000 0.453 100 V N 2.993 122.960 119.914 0.089 0.000 2.378 100 V HA 0.692 4.805 4.120 -0.012 0.000 0.288 100 V C -0.010 176.083 176.094 -0.002 0.000 1.016 100 V CA -1.248 61.058 62.300 0.009 0.000 0.840 100 V CB 0.995 32.780 31.823 -0.063 0.000 0.994 100 V HN 0.893 nan 8.190 nan 0.000 0.431 101 A N 4.760 127.579 122.820 -0.002 0.000 2.366 101 A HA 0.716 5.029 4.320 -0.012 0.000 0.272 101 A C 0.635 178.177 177.584 -0.070 0.000 1.135 101 A CA -0.181 51.857 52.037 0.002 0.000 0.804 101 A CB 0.453 19.521 19.000 0.113 0.000 1.064 101 A HN 0.915 nan 8.150 nan 0.000 0.499 102 L N 0.781 121.933 121.223 -0.117 0.000 2.547 102 L HA 0.365 4.698 4.340 -0.012 0.000 0.218 102 L C 0.843 177.687 176.870 -0.043 0.000 1.048 102 L CA 0.570 55.291 54.840 -0.198 0.000 0.859 102 L CB 0.186 42.033 42.059 -0.353 0.000 1.128 102 L HN 0.748 nan 8.230 nan 0.000 0.483 103 K N -0.640 119.770 120.400 0.017 0.000 2.578 103 K HA 0.501 4.814 4.320 -0.012 0.000 0.269 103 K C -0.599 176.132 176.600 0.218 0.000 0.941 103 K CA 0.120 56.463 56.287 0.094 0.000 0.847 103 K CB 2.077 34.617 32.500 0.066 0.000 1.397 103 K HN 0.061 nan 8.250 nan 0.000 0.422 104 G N 2.283 111.210 108.800 0.211 0.000 2.587 104 G HA2 -0.157 3.795 3.960 -0.012 0.000 0.212 104 G HA3 -0.157 3.795 3.960 -0.012 0.000 0.212 104 G C -1.471 173.561 174.900 0.219 0.000 1.327 104 G CA -0.348 44.900 45.100 0.247 0.000 0.898 104 G HN 0.582 nan 8.290 nan 0.000 0.551 105 K N -0.243 120.200 120.400 0.071 0.000 2.482 105 K HA 0.673 4.986 4.320 -0.012 0.000 0.251 105 K C 0.333 176.583 176.600 -0.583 0.000 0.936 105 K CA 0.083 56.275 56.287 -0.159 0.000 0.791 105 K CB 1.474 33.909 32.500 -0.108 0.000 1.213 105 K HN 1.612 nan 8.250 nan 0.000 0.428 106 G N 0.983 109.244 108.800 -0.899 0.000 2.677 106 G HA2 0.730 4.683 3.960 -0.012 0.000 0.283 106 G HA3 0.730 4.683 3.960 -0.012 0.000 0.283 106 G C -1.002 173.469 174.900 -0.715 0.000 1.221 106 G CA -0.287 44.095 45.100 -1.197 0.000 0.851 106 G HN 0.812 nan 8.290 nan 0.000 0.504 107 G N -1.358 107.037 108.800 -0.675 0.000 2.495 107 G HA2 0.593 4.546 3.960 -0.012 0.000 0.294 107 G HA3 0.593 4.546 3.960 -0.012 0.000 0.294 107 G C -1.613 172.846 174.900 -0.736 0.000 1.397 107 G CA -0.282 44.237 45.100 -0.968 0.000 0.790 107 G HN 0.865 nan 8.290 nan 0.000 0.486 108 M N 0.786 119.810 119.600 -0.960 0.000 2.326 108 M HA 0.677 5.150 4.480 -0.012 0.000 0.306 108 M C -1.508 174.554 176.300 -0.396 0.000 1.054 108 M CA -0.825 54.126 55.300 -0.582 0.000 0.922 108 M CB 1.763 33.984 32.600 -0.631 0.000 1.632 108 M HN 0.380 nan 8.290 nan 0.000 0.436 109 L N 5.701 126.795 121.223 -0.216 0.000 2.282 109 L HA 0.574 4.907 4.340 -0.012 0.000 0.288 109 L C -1.364 175.435 176.870 -0.118 0.000 1.033 109 L CA -0.699 54.075 54.840 -0.110 0.000 0.807 109 L CB 1.522 43.427 42.059 -0.257 0.000 1.209 109 L HN 0.665 nan 8.230 nan 0.000 0.423 110 L N 3.886 125.142 121.223 0.054 0.000 2.370 110 L HA 0.611 4.944 4.340 -0.012 0.000 0.266 110 L C -0.506 176.616 176.870 0.419 0.000 1.002 110 L CA -0.238 54.723 54.840 0.203 0.000 0.818 110 L CB 2.085 44.127 42.059 -0.029 0.000 1.325 110 L HN 0.603 nan 8.230 nan 0.000 0.418 111 Q N 0.023 120.049 119.800 0.378 0.000 2.435 111 Q HA 0.610 4.943 4.340 -0.012 0.000 0.282 111 Q C -1.113 174.795 176.000 -0.153 0.000 1.020 111 Q CA -0.940 54.945 55.803 0.136 0.000 0.820 111 Q CB 2.006 30.677 28.738 -0.111 0.000 1.436 111 Q HN 0.616 nan 8.270 nan 0.000 0.395 112 T N -1.712 112.598 114.554 -0.406 0.000 2.788 112 T HA 0.315 4.658 4.350 -0.012 0.000 0.287 112 T C -1.795 172.934 174.700 0.049 0.000 1.007 112 T CA -1.240 60.599 62.100 -0.435 0.000 1.005 112 T CB 0.422 68.913 68.868 -0.629 0.000 1.012 112 T HN 0.496 nan 8.240 nan 0.000 0.530 113 P HA -0.070 nan 4.420 nan 0.000 0.221 113 P C 0.762 178.059 177.300 -0.005 0.000 1.141 113 P CA 1.000 64.077 63.100 -0.039 0.000 0.794 113 P CB -0.002 31.601 31.700 -0.162 0.000 0.764 114 E N -2.244 117.942 120.200 -0.023 0.000 2.474 114 E HA 0.252 4.595 4.350 -0.012 0.000 0.194 114 E C 1.493 178.161 176.600 0.113 0.000 1.041 114 E CA 0.629 57.043 56.400 0.023 0.000 0.874 114 E CB -0.521 29.160 29.700 -0.032 0.000 0.914 114 E HN 0.140 nan 8.360 nan 0.000 0.498 115 G N 1.015 109.857 108.800 0.070 0.000 2.175 115 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.244 115 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.244 115 G C -0.530 174.301 174.900 -0.115 0.000 0.982 115 G CA 0.003 45.091 45.100 -0.020 0.000 0.641 115 G HN 0.243 nan 8.290 nan 0.000 0.527 116 D N 1.169 121.525 120.400 -0.073 0.000 2.458 116 D HA 0.509 5.142 4.640 -0.012 0.000 0.243 116 D C 0.576 176.895 176.300 0.031 0.000 1.146 116 D CA 1.233 55.213 54.000 -0.033 0.000 0.877 116 D CB 1.410 42.181 40.800 -0.048 0.000 1.176 116 D HN 0.867 nan 8.370 nan 0.000 0.461 117 A N 2.291 125.170 122.820 0.099 0.000 2.401 117 A HA 0.609 4.922 4.320 -0.012 0.000 0.310 117 A C -0.322 177.383 177.584 0.202 0.000 1.075 117 A CA -0.822 51.307 52.037 0.153 0.000 0.746 117 A CB 1.860 20.871 19.000 0.018 0.000 1.277 117 A HN 0.473 nan 8.150 nan 0.000 0.425 118 K N 1.492 122.010 120.400 0.198 0.000 2.464 118 K HA 0.480 4.793 4.320 -0.012 0.000 0.253 118 K C -1.642 175.016 176.600 0.097 0.000 0.933 118 K CA -0.530 55.807 56.287 0.084 0.000 0.801 118 K CB 1.664 34.109 32.500 -0.092 0.000 1.271 118 K HN 0.824 nan 8.250 nan 0.000 0.430 119 W N 7.254 128.490 121.300 -0.105 0.000 2.532 119 W HA 0.472 5.125 4.660 -0.011 0.000 0.321 119 W C -1.655 174.774 176.519 -0.150 0.000 1.037 119 W CA -0.869 56.395 57.345 -0.134 0.000 1.220 119 W CB 0.928 30.323 29.460 -0.109 0.000 1.361 119 W HN 0.349 nan 8.180 nan 0.000 0.468 120 I N 5.244 125.278 120.570 -0.893 0.000 2.410 120 I HA 0.111 4.274 4.170 -0.012 0.000 0.286 120 I C 0.473 175.869 176.117 -1.201 0.000 1.009 120 I CA -0.584 60.221 61.300 -0.824 0.000 1.111 120 I CB 1.357 39.028 38.000 -0.549 0.000 1.262 120 I HN 0.239 nan 8.210 nan 0.000 0.443 121 S N 7.227 122.406 115.700 -0.870 0.000 2.568 121 S HA 0.399 4.862 4.470 -0.012 0.000 0.282 121 S C 0.055 174.412 174.600 -0.405 0.000 1.338 121 S CA -0.064 57.796 58.200 -0.568 0.000 1.045 121 S CB 0.516 63.590 63.200 -0.210 0.000 0.873 121 S HN 0.480 nan 8.310 nan 0.000 0.516 122 M N 2.532 121.937 119.600 -0.325 0.000 2.213 122 M HA 0.398 4.871 4.480 -0.012 0.000 0.286 122 M C -0.694 175.590 176.300 -0.026 0.000 1.008 122 M CA -0.234 54.987 55.300 -0.132 0.000 0.937 122 M CB 2.057 34.663 32.600 0.010 0.000 1.600 122 M HN 0.568 nan 8.290 nan 0.000 0.450 123 E N 2.785 122.996 120.200 0.019 0.000 2.359 123 E HA 0.577 4.920 4.350 -0.012 0.000 0.266 123 E C -2.560 174.086 176.600 0.078 0.000 0.920 123 E CA -1.826 54.609 56.400 0.059 0.000 0.788 123 E CB 1.820 31.528 29.700 0.013 0.000 1.279 123 E HN 0.244 nan 8.360 nan 0.000 0.438 124 P HA -0.021 nan 4.420 nan 0.000 0.261 124 P C 0.427 177.739 177.300 0.021 0.000 1.173 124 P CA 1.475 64.604 63.100 0.049 0.000 0.760 124 P CB 0.327 32.060 31.700 0.055 0.000 0.783 125 G N 1.801 110.598 108.800 -0.005 0.000 2.225 125 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.254 125 G HA3 -0.231 3.722 3.960 -0.012 0.000 0.254 125 G C 0.283 175.173 174.900 -0.015 0.000 0.988 125 G CA 0.128 45.222 45.100 -0.010 0.000 0.625 125 G HN 0.595 nan 8.290 nan 0.000 0.527 126 T N 1.554 116.101 114.554 -0.013 0.000 2.814 126 T HA 0.481 4.823 4.350 -0.012 0.000 0.297 126 T C 0.373 175.057 174.700 -0.027 0.000 0.956 126 T CA 0.034 62.116 62.100 -0.030 0.000 1.123 126 T CB 2.195 71.035 68.868 -0.047 0.000 0.902 126 T HN 0.462 nan 8.240 nan 0.000 0.528 127 V N 4.811 124.708 119.914 -0.029 0.000 2.394 127 V HA 0.358 4.471 4.120 -0.012 0.000 0.282 127 V C 0.138 176.217 176.094 -0.026 0.000 1.031 127 V CA -0.727 61.566 62.300 -0.011 0.000 0.881 127 V CB 1.629 33.451 31.823 -0.002 0.000 0.982 127 V HN 0.660 nan 8.190 nan 0.000 0.451 128 V N 5.225 125.127 119.914 -0.020 0.000 2.398 128 V HA 0.318 4.431 4.120 -0.012 0.000 0.286 128 V C -0.663 175.431 176.094 0.001 0.000 1.026 128 V CA -0.760 61.492 62.300 -0.082 0.000 0.868 128 V CB 1.507 33.185 31.823 -0.242 0.000 0.982 128 V HN 0.800 nan 8.190 nan 0.000 0.443 129 Y N 5.074 125.290 120.300 -0.140 0.000 2.425 129 Y HA 0.524 5.066 4.550 -0.013 0.000 0.347 129 Y C -0.131 175.652 175.900 -0.195 0.000 0.976 129 Y CA -0.480 57.548 58.100 -0.119 0.000 1.190 129 Y CB 1.204 39.602 38.460 -0.103 0.000 1.136 129 Y HN 0.420 nan 8.280 nan 0.000 0.517 130 V N 9.953 129.495 119.914 -0.621 0.000 2.334 130 V HA 0.264 4.376 4.120 -0.012 0.000 0.267 130 V C -2.092 173.480 176.094 -0.870 0.000 1.040 130 V CA -1.910 59.981 62.300 -0.683 0.000 0.866 130 V CB 0.400 31.879 31.823 -0.573 0.000 1.019 130 V HN 0.727 nan 8.190 nan 0.000 0.468 131 P HA 0.271 nan 4.420 nan 0.000 0.274 131 P C -2.633 174.703 177.300 0.061 0.000 1.246 131 P CA -1.717 61.102 63.100 -0.468 0.000 0.795 131 P CB -0.177 31.494 31.700 -0.049 0.000 1.006 132 P HA -0.100 nan 4.420 nan 0.000 0.264 132 P C -0.528 177.012 177.300 0.400 0.000 1.179 132 P CA 0.967 64.195 63.100 0.213 0.000 0.763 132 P CB -0.301 31.560 31.700 0.268 0.000 0.806 133 Y N -2.283 118.133 120.300 0.193 0.000 4.936 133 Y HA -0.198 4.345 4.550 -0.012 0.000 0.260 133 Y C -0.075 175.897 175.900 0.119 0.000 0.928 133 Y CA 0.521 58.705 58.100 0.138 0.000 1.869 133 Y CB -2.618 35.840 38.460 -0.003 0.000 1.344 133 Y HN 0.395 nan 8.280 nan 0.000 0.521 134 W N 1.590 122.965 121.300 0.125 0.000 2.316 134 W HA 0.726 5.379 4.660 -0.011 0.000 0.308 134 W C 0.444 176.805 176.519 -0.263 0.000 1.106 134 W CA -0.428 56.894 57.345 -0.039 0.000 1.262 134 W CB 0.696 30.101 29.460 -0.092 0.000 1.233 134 W HN 0.202 nan 8.180 nan 0.000 0.447 135 A N 4.860 127.248 122.820 -0.719 0.000 2.520 135 A HA 0.273 4.586 4.320 -0.012 0.000 0.235 135 A C -0.117 177.357 177.584 -0.182 0.000 1.065 135 A CA 0.285 51.718 52.037 -1.007 0.000 0.764 135 A CB -0.091 17.807 19.000 -1.837 0.000 1.002 135 A HN 0.672 nan 8.150 nan 0.000 0.502 136 H N 0.579 119.481 119.070 -0.279 0.000 2.865 136 H HA 0.741 5.290 4.556 -0.012 0.000 0.362 136 H C -0.831 174.315 175.328 -0.304 0.000 1.114 136 H CA -0.921 54.974 56.048 -0.255 0.000 1.208 136 H CB 1.061 30.593 29.762 -0.384 0.000 1.727 136 H HN 0.823 nan 8.280 nan 0.000 0.534 137 R N 1.886 122.131 120.500 -0.424 0.000 2.621 137 R HA 0.408 4.741 4.340 -0.012 0.000 0.284 137 R C -1.138 174.949 176.300 -0.355 0.000 0.998 137 R CA -0.453 55.345 56.100 -0.503 0.000 0.895 137 R CB 1.879 31.527 30.300 -1.087 0.000 1.195 137 R HN 0.875 nan 8.270 nan 0.000 0.450 138 T N 0.111 114.561 114.554 -0.174 0.000 2.928 138 T HA 0.611 4.954 4.350 -0.012 0.000 0.284 138 T C -0.273 174.513 174.700 0.143 0.000 1.008 138 T CA -0.673 61.391 62.100 -0.060 0.000 1.057 138 T CB 1.786 70.627 68.868 -0.044 0.000 1.018 138 T HN 0.231 nan 8.240 nan 0.000 0.493 139 V N 2.343 122.364 119.914 0.179 0.000 2.709 139 V HA 0.501 4.614 4.120 -0.012 0.000 0.308 139 V C -0.468 175.674 176.094 0.079 0.000 1.062 139 V CA -1.090 61.365 62.300 0.259 0.000 0.901 139 V CB 1.963 33.975 31.823 0.315 0.000 1.003 139 V HN 0.984 nan 8.190 nan 0.000 0.425 140 N N 3.686 122.483 118.700 0.161 0.000 2.426 140 N HA 0.394 5.127 4.740 -0.012 0.000 0.257 140 N C 0.210 175.582 175.510 -0.229 0.000 1.002 140 N CA -0.488 52.560 53.050 -0.003 0.000 0.942 140 N CB 1.327 39.962 38.487 0.247 0.000 1.112 140 N HN 0.781 nan 8.380 nan 0.000 0.499 141 I N 0.354 120.625 120.570 -0.499 0.000 3.974 141 I HA 0.544 4.707 4.170 -0.012 0.000 0.334 141 I C 0.698 176.520 176.117 -0.491 0.000 1.437 141 I CA -0.588 60.110 61.300 -1.004 0.000 1.113 141 I CB 0.524 38.002 38.000 -0.870 0.000 1.063 141 I HN 0.283 nan 8.210 nan 0.000 0.400 142 G N 0.440 109.123 108.800 -0.195 0.000 3.075 142 G HA2 0.350 4.303 3.960 -0.012 0.000 0.253 142 G HA3 0.350 4.303 3.960 -0.012 0.000 0.253 142 G C -0.443 174.483 174.900 0.043 0.000 1.353 142 G CA -0.250 44.823 45.100 -0.044 0.000 1.051 142 G HN 0.152 nan 8.290 nan 0.000 0.553 143 D N -0.613 119.821 120.400 0.057 0.000 2.398 143 D HA 0.098 4.731 4.640 -0.012 0.000 0.210 143 D C 0.515 176.867 176.300 0.087 0.000 1.094 143 D CA 0.268 54.309 54.000 0.068 0.000 0.839 143 D CB 1.053 41.886 40.800 0.055 0.000 0.963 143 D HN 0.671 nan 8.370 nan 0.000 0.506 144 E N 0.837 121.097 120.200 0.100 0.000 2.320 144 E HA 0.536 4.878 4.350 -0.012 0.000 0.264 144 E C -3.017 173.675 176.600 0.153 0.000 0.923 144 E CA -2.345 54.128 56.400 0.122 0.000 0.796 144 E CB 1.968 31.730 29.700 0.103 0.000 1.262 144 E HN -0.330 nan 8.360 nan 0.000 0.428 145 P HA -0.001 nan 4.420 nan 0.000 0.266 145 P C -1.283 176.125 177.300 0.181 0.000 1.195 145 P CA -0.019 63.143 63.100 0.103 0.000 0.768 145 P CB 0.123 31.803 31.700 -0.034 0.000 0.838 146 F N 4.914 124.882 119.950 0.030 0.000 2.391 146 F HA 0.492 5.013 4.527 -0.010 0.000 0.359 146 F C -0.599 175.246 175.800 0.076 0.000 1.122 146 F CA -0.977 57.078 58.000 0.091 0.000 1.120 146 F CB -0.022 39.073 39.000 0.157 0.000 1.142 146 F HN 0.128 nan 8.300 nan 0.000 0.483 147 I N 8.119 128.520 120.570 -0.281 0.000 2.465 147 I HA 0.496 4.659 4.170 -0.012 0.000 0.291 147 I C -1.024 174.867 176.117 -0.377 0.000 1.014 147 I CA -0.797 60.281 61.300 -0.369 0.000 1.093 147 I CB 1.651 39.545 38.000 -0.177 0.000 1.267 147 I HN 0.545 nan 8.210 nan 0.000 0.431 148 F N 4.798 124.525 119.950 -0.371 0.000 2.711 148 F HA 0.758 5.278 4.527 -0.012 0.000 0.313 148 F C -1.875 173.823 175.800 -0.169 0.000 1.141 148 F CA -1.264 56.552 58.000 -0.307 0.000 0.941 148 F CB 1.284 40.078 39.000 -0.343 0.000 1.349 148 F HN 0.230 nan 8.300 nan 0.000 0.464 149 L N 2.269 123.563 121.223 0.117 0.000 2.346 149 L HA 0.945 5.278 4.340 -0.012 0.000 0.276 149 L C -0.941 175.962 176.870 0.054 0.000 1.006 149 L CA -0.734 54.148 54.840 0.071 0.000 0.817 149 L CB 1.511 43.572 42.059 0.002 0.000 1.272 149 L HN 1.046 nan 8.230 nan 0.000 0.421 150 A N 5.191 128.029 122.820 0.029 0.000 2.365 150 A HA 0.853 5.166 4.320 -0.012 0.000 0.318 150 A C -1.267 176.427 177.584 0.182 0.000 1.091 150 A CA -0.416 51.529 52.037 -0.154 0.000 0.763 150 A CB 0.958 19.648 19.000 -0.517 0.000 1.248 150 A HN 0.570 nan 8.150 nan 0.000 0.442 151 I N 2.648 123.314 120.570 0.160 0.000 2.418 151 I HA 0.532 4.694 4.170 -0.012 0.000 0.287 151 I C -0.972 175.285 176.117 0.233 0.000 1.008 151 I CA -0.255 61.153 61.300 0.180 0.000 1.104 151 I CB 1.450 39.499 38.000 0.080 0.000 1.264 151 I HN 0.604 nan 8.210 nan 0.000 0.438 152 Y N 4.255 124.583 120.300 0.048 0.000 2.534 152 Y HA 0.809 5.352 4.550 -0.012 0.000 0.345 152 Y C -3.092 172.791 175.900 -0.028 0.000 1.031 152 Y CA -3.980 54.119 58.100 -0.002 0.000 1.022 152 Y CB 0.578 39.024 38.460 -0.024 0.000 1.292 152 Y HN 0.300 nan 8.280 nan 0.000 0.459 153 P HA 0.047 nan 4.420 nan 0.000 0.262 153 P C 0.386 177.638 177.300 -0.079 0.000 1.182 153 P CA 0.997 64.070 63.100 -0.045 0.000 0.761 153 P CB 0.963 32.647 31.700 -0.027 0.000 0.795 154 A N 3.882 126.646 122.820 -0.093 0.000 2.070 154 A HA -0.177 4.136 4.320 -0.012 0.000 0.220 154 A C 1.405 178.975 177.584 -0.023 0.000 1.159 154 A CA 1.833 53.821 52.037 -0.080 0.000 0.656 154 A CB -0.837 18.129 19.000 -0.056 0.000 0.800 154 A HN 0.618 nan 8.150 nan 0.000 0.453 155 D N -1.055 119.331 120.400 -0.022 0.000 2.340 155 D HA 0.378 5.011 4.640 -0.012 0.000 0.217 155 D C 1.339 177.619 176.300 -0.033 0.000 1.081 155 D CA 0.640 54.633 54.000 -0.012 0.000 0.842 155 D CB -0.311 40.486 40.800 -0.004 0.000 0.934 155 D HN 0.247 nan 8.370 nan 0.000 0.511 156 A N 1.023 123.796 122.820 -0.079 0.000 1.865 156 A HA 0.321 4.634 4.320 -0.012 0.000 0.217 156 A C 1.686 179.195 177.584 -0.124 0.000 1.191 156 A CA 1.647 53.574 52.037 -0.183 0.000 0.623 156 A CB -1.250 17.421 19.000 -0.549 0.000 0.826 156 A HN 0.821 nan 8.150 nan 0.000 0.444 157 G N -2.391 106.316 108.800 -0.155 0.000 2.782 157 G HA2 -0.045 3.908 3.960 -0.012 0.000 0.228 157 G HA3 -0.045 3.908 3.960 -0.012 0.000 0.228 157 G C -0.559 174.147 174.900 -0.324 0.000 1.372 157 G CA 0.056 45.083 45.100 -0.123 0.000 0.862 157 G HN 1.132 nan 8.290 nan 0.000 0.547 158 H N -0.275 118.804 119.070 0.015 0.000 2.600 158 H HA 0.611 5.160 4.556 -0.012 0.000 0.357 158 H C -0.889 174.395 175.328 -0.074 0.000 1.106 158 H CA -0.522 55.431 56.048 -0.158 0.000 1.193 158 H CB 2.245 31.764 29.762 -0.406 0.000 1.594 158 H HN 0.471 nan 8.280 nan 0.000 0.526 159 D N 2.865 123.281 120.400 0.025 0.000 2.438 159 D HA 0.069 4.702 4.640 -0.012 0.000 0.257 159 D C -0.206 176.144 176.300 0.083 0.000 1.148 159 D CA -0.114 53.948 54.000 0.103 0.000 0.902 159 D CB 0.525 41.419 40.800 0.156 0.000 1.062 159 D HN 0.612 nan 8.370 nan 0.000 0.518 160 Y N 1.340 121.782 120.300 0.236 0.000 2.347 160 Y HA 0.095 4.638 4.550 -0.013 0.000 0.294 160 Y C 2.524 178.549 175.900 0.207 0.000 1.117 160 Y CA 0.727 58.976 58.100 0.249 0.000 1.184 160 Y CB 0.091 38.682 38.460 0.218 0.000 1.047 160 Y HN 0.474 nan 8.280 nan 0.000 0.546 161 G N -0.006 108.970 108.800 0.293 0.000 2.513 161 G HA2 -0.316 3.636 3.960 -0.012 0.000 0.219 161 G HA3 -0.316 3.636 3.960 -0.012 0.000 0.219 161 G C 1.651 176.624 174.900 0.121 0.000 1.160 161 G CA 1.997 47.204 45.100 0.178 0.000 0.767 161 G HN 0.356 nan 8.290 nan 0.000 0.571 162 T N 1.687 116.315 114.554 0.124 0.000 2.746 162 T HA -0.062 4.281 4.350 -0.012 0.000 0.267 162 T C 2.322 177.081 174.700 0.098 0.000 1.039 162 T CA 1.109 63.262 62.100 0.089 0.000 1.142 162 T CB -0.077 68.847 68.868 0.094 0.000 0.866 162 T HN 0.154 nan 8.240 nan 0.000 0.444 163 I N 1.932 122.585 120.570 0.139 0.000 2.394 163 I HA -0.010 4.152 4.170 -0.012 0.000 0.251 163 I C 2.946 179.065 176.117 0.004 0.000 1.136 163 I CA 0.764 62.119 61.300 0.093 0.000 1.425 163 I CB -1.792 36.323 38.000 0.192 0.000 1.079 163 I HN 0.194 nan 8.210 nan 0.000 0.425 164 A N 1.651 124.478 122.820 0.013 0.000 1.902 164 A HA -0.218 4.095 4.320 -0.012 0.000 0.217 164 A C 2.275 179.670 177.584 -0.316 0.000 1.181 164 A CA 1.994 53.865 52.037 -0.276 0.000 0.623 164 A CB -0.551 18.475 19.000 0.042 0.000 0.818 164 A HN 0.674 nan 8.150 nan 0.000 0.443 165 E N -0.914 119.210 120.200 -0.126 0.000 2.127 165 E HA -0.003 4.340 4.350 -0.012 0.000 0.191 165 E C 1.675 178.224 176.600 -0.085 0.000 0.964 165 E CA 0.904 57.240 56.400 -0.107 0.000 0.832 165 E CB -0.163 29.498 29.700 -0.065 0.000 0.790 165 E HN 0.503 nan 8.360 nan 0.000 0.465 166 K N 0.430 120.810 120.400 -0.033 0.000 2.348 166 K HA 0.202 4.515 4.320 -0.012 0.000 0.194 166 K C 0.668 177.397 176.600 0.216 0.000 1.052 166 K CA 0.421 56.728 56.287 0.033 0.000 1.004 166 K CB 1.033 33.511 32.500 -0.036 0.000 0.873 166 K HN 0.277 nan 8.250 nan 0.000 0.523 167 G N 1.088 109.963 108.800 0.125 0.000 2.750 167 G HA2 -0.285 3.668 3.960 -0.012 0.000 0.228 167 G HA3 -0.285 3.668 3.960 -0.012 0.000 0.228 167 G C -0.580 174.385 174.900 0.108 0.000 1.367 167 G CA -0.689 44.498 45.100 0.145 0.000 0.871 167 G HN 0.058 nan 8.290 nan 0.000 0.560 168 F N 0.463 120.347 119.950 -0.110 0.000 2.370 168 F HA 0.543 5.063 4.527 -0.012 0.000 0.319 168 F C 1.940 177.463 175.800 -0.461 0.000 1.129 168 F CA 0.346 58.166 58.000 -0.300 0.000 1.109 168 F CB 1.839 40.664 39.000 -0.292 0.000 1.262 168 F HN 0.692 nan 8.300 nan 0.000 0.534 169 S N -0.263 114.981 115.700 -0.760 0.000 2.558 169 S HA 0.201 4.664 4.470 -0.012 0.000 0.217 169 S C 0.260 174.615 174.600 -0.409 0.000 0.975 169 S CA 0.106 57.634 58.200 -1.120 0.000 0.912 169 S CB -0.268 61.937 63.200 -1.658 0.000 0.776 169 S HN 0.535 nan 8.310 nan 0.000 0.526 170 K N 0.903 121.185 120.400 -0.197 0.000 2.385 170 K HA 0.686 4.999 4.320 -0.012 0.000 0.248 170 K C -0.896 175.670 176.600 -0.058 0.000 0.955 170 K CA -0.909 55.321 56.287 -0.094 0.000 0.816 170 K CB 2.243 34.699 32.500 -0.073 0.000 1.250 170 K HN 0.391 nan 8.250 nan 0.000 0.434 171 I N -2.149 118.391 120.570 -0.050 0.000 2.828 171 I HA 0.581 4.744 4.170 -0.012 0.000 0.302 171 I C -0.993 175.091 176.117 -0.056 0.000 1.101 171 I CA -1.198 60.090 61.300 -0.020 0.000 1.031 171 I CB 2.134 40.172 38.000 0.064 0.000 1.231 171 I HN 0.129 nan 8.210 nan 0.000 0.427 172 V N 5.332 125.244 119.914 -0.004 0.000 2.409 172 V HA 0.603 4.716 4.120 -0.012 0.000 0.291 172 V C -0.002 176.207 176.094 0.192 0.000 1.020 172 V CA -0.384 61.898 62.300 -0.032 0.000 0.848 172 V CB 1.142 32.842 31.823 -0.204 0.000 0.990 172 V HN 0.750 nan 8.190 nan 0.000 0.430 173 I N 1.069 121.715 120.570 0.127 0.000 3.042 173 I HA 0.831 4.993 4.170 -0.012 0.000 0.310 173 I C -0.662 175.454 176.117 -0.002 0.000 1.117 173 I CA -1.111 60.186 61.300 -0.005 0.000 1.003 173 I CB 2.525 40.508 38.000 -0.028 0.000 1.228 173 I HN 0.581 nan 8.210 nan 0.000 0.443 174 E N 2.201 122.226 120.200 -0.291 0.000 2.063 174 E HA 0.344 4.686 4.350 -0.012 0.000 0.265 174 E C -1.199 175.343 176.600 -0.096 0.000 0.919 174 E CA -0.243 56.066 56.400 -0.151 0.000 0.756 174 E CB 0.975 30.472 29.700 -0.339 0.000 1.120 174 E HN 0.648 nan 8.360 nan 0.000 0.414 175 E N 4.149 124.329 120.200 -0.033 0.000 2.191 175 E HA 0.276 4.619 4.350 -0.012 0.000 0.263 175 E C -0.875 175.718 176.600 -0.012 0.000 0.881 175 E CA -0.610 55.774 56.400 -0.027 0.000 0.757 175 E CB 0.530 30.218 29.700 -0.020 0.000 1.147 175 E HN 0.745 nan 8.360 nan 0.000 0.414 176 N N 3.210 121.901 118.700 -0.013 0.000 2.727 176 N HA -0.239 4.494 4.740 -0.012 0.000 0.251 176 N C 0.431 175.941 175.510 0.002 0.000 1.040 176 N CA 0.513 53.559 53.050 -0.006 0.000 0.712 176 N CB -0.870 37.615 38.487 -0.004 0.000 0.912 176 N HN 0.913 nan 8.380 nan 0.000 0.545 177 G N -0.367 108.435 108.800 0.003 0.000 2.187 177 G HA2 -0.367 3.586 3.960 -0.012 0.000 0.261 177 G HA3 -0.367 3.586 3.960 -0.012 0.000 0.261 177 G C -0.190 174.729 174.900 0.033 0.000 1.000 177 G CA 0.902 46.012 45.100 0.017 0.000 0.718 177 G HN 0.743 nan 8.290 nan 0.000 0.519 178 E N -0.333 119.889 120.200 0.036 0.000 2.275 178 E HA 0.514 4.857 4.350 -0.012 0.000 0.270 178 E C -0.232 176.408 176.600 0.066 0.000 0.882 178 E CA -0.903 55.521 56.400 0.040 0.000 0.758 178 E CB 2.056 31.766 29.700 0.016 0.000 1.195 178 E HN 0.111 nan 8.360 nan 0.000 0.419 179 V N 4.527 124.487 119.914 0.077 0.000 2.508 179 V HA 0.224 4.337 4.120 -0.012 0.000 0.281 179 V C 0.005 176.091 176.094 -0.013 0.000 1.041 179 V CA 0.156 62.514 62.300 0.097 0.000 1.016 179 V CB 0.689 32.515 31.823 0.004 0.000 0.984 179 V HN 0.573 nan 8.190 nan 0.000 0.478 180 K N 3.758 124.140 120.400 -0.030 0.000 2.378 180 K HA 0.630 4.943 4.320 -0.012 0.000 0.252 180 K C -1.459 175.027 176.600 -0.189 0.000 0.931 180 K CA -0.824 55.404 56.287 -0.099 0.000 0.794 180 K CB 2.684 35.153 32.500 -0.051 0.000 1.181 180 K HN 0.372 nan 8.250 nan 0.000 0.425 181 V N 3.762 123.514 119.914 -0.270 0.000 2.318 181 V HA 0.246 4.359 4.120 -0.012 0.000 0.271 181 V C 0.042 176.043 176.094 -0.154 0.000 1.030 181 V CA -0.654 61.461 62.300 -0.308 0.000 0.844 181 V CB 0.882 32.416 31.823 -0.482 0.000 1.015 181 V HN 0.599 nan 8.190 nan 0.000 0.460 182 V N 1.236 121.088 119.914 -0.103 0.000 3.126 182 V HA 0.711 4.824 4.120 -0.012 0.000 0.314 182 V C -0.362 175.710 176.094 -0.038 0.000 1.138 182 V CA -1.155 61.113 62.300 -0.053 0.000 1.034 182 V CB 2.057 33.862 31.823 -0.031 0.000 1.075 182 V HN 0.561 nan 8.190 nan 0.000 0.442 183 D N 2.537 122.927 120.400 -0.016 0.000 2.488 183 D HA 0.091 4.724 4.640 -0.012 0.000 0.238 183 D C 0.187 176.499 176.300 0.019 0.000 1.138 183 D CA 0.686 54.684 54.000 -0.003 0.000 0.873 183 D CB 0.080 40.894 40.800 0.023 0.000 1.183 183 D HN 0.725 nan 8.370 nan 0.000 0.458 184 N N 2.934 121.648 118.700 0.023 0.000 2.427 184 N HA 0.035 4.768 4.740 -0.012 0.000 0.269 184 N C -2.221 173.359 175.510 0.116 0.000 1.235 184 N CA -1.223 51.873 53.050 0.077 0.000 0.934 184 N CB 0.640 39.186 38.487 0.097 0.000 1.121 184 N HN 0.064 nan 8.380 nan 0.000 0.480 185 P HA 0.174 nan 4.420 nan 0.000 0.261 185 P C -0.026 177.335 177.300 0.101 0.000 1.650 185 P CA 0.392 63.547 63.100 0.092 0.000 0.846 185 P CB 0.012 31.753 31.700 0.069 0.000 1.758 186 R N -2.363 118.220 120.500 0.137 0.000 2.395 186 R HA 0.105 4.437 4.340 -0.012 0.000 0.280 186 R C -0.250 176.141 176.300 0.152 0.000 0.742 186 R CA -0.324 55.846 56.100 0.117 0.000 0.969 186 R CB 0.323 30.688 30.300 0.107 0.000 1.679 186 R HN 0.272 nan 8.270 nan 0.000 0.480 187 W N 0.000 121.301 121.300 0.001 0.000 2.388 187 W HA 0.000 4.653 4.660 -0.012 0.000 0.303 187 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 187 W CB 0.000 29.458 29.460 -0.004 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535