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 3g2x_1_C DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI RENLIHASDS EDSAVDEISI WFP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.907 176.870 0.062 0.000 1.165 1 L CA 0.000 54.876 54.840 0.060 0.000 0.813 1 L CB 0.000 42.085 42.059 0.044 0.000 0.961 2 Q N 1.177 121.021 119.800 0.073 0.000 2.207 2 Q HA 0.732 5.072 4.340 0.000 0.000 0.237 2 Q C -0.885 175.155 176.000 0.066 0.000 0.998 2 Q CA -0.936 54.903 55.803 0.060 0.000 0.951 2 Q CB 2.092 30.860 28.738 0.050 0.000 1.213 2 Q HN 0.437 nan 8.270 nan 0.000 0.499 3 R N -0.344 120.186 120.500 0.049 0.000 2.670 3 R HA 0.570 4.910 4.340 0.000 0.000 0.289 3 R C -0.960 175.364 176.300 0.040 0.000 0.965 3 R CA -0.476 55.651 56.100 0.044 0.000 0.899 3 R CB 2.378 32.691 30.300 0.021 0.000 1.173 3 R HN 0.740 nan 8.270 nan 0.000 0.456 4 T N 1.589 116.170 114.554 0.044 0.000 2.901 4 T HA 0.422 4.772 4.350 0.000 0.000 0.293 4 T C -1.602 173.154 174.700 0.094 0.000 1.084 4 T CA -0.699 61.432 62.100 0.052 0.000 1.008 4 T CB 1.299 70.162 68.868 -0.007 0.000 1.170 4 T HN 0.230 nan 8.240 nan 0.000 0.509 5 L N 4.443 125.749 121.223 0.138 0.000 2.305 5 L HA 0.737 5.077 4.340 0.000 0.000 0.284 5 L C -1.212 175.787 176.870 0.216 0.000 1.013 5 L CA -0.491 54.459 54.840 0.184 0.000 0.819 5 L CB 1.023 43.238 42.059 0.261 0.000 1.227 5 L HN 0.503 nan 8.230 nan 0.000 0.417 6 V N 6.062 126.082 119.914 0.177 0.000 2.667 6 V HA 0.530 4.650 4.120 0.000 0.000 0.308 6 V C -0.055 176.066 176.094 0.043 0.000 1.048 6 V CA -0.707 61.696 62.300 0.171 0.000 0.928 6 V CB 2.380 34.342 31.823 0.230 0.000 1.004 6 V HN 0.602 nan 8.190 nan 0.000 0.444 7 L N 4.805 126.042 121.223 0.024 0.000 2.372 7 L HA 0.527 4.867 4.340 0.000 0.000 0.274 7 L C -0.736 176.126 176.870 -0.013 0.000 0.988 7 L CA -0.627 54.124 54.840 -0.148 0.000 0.833 7 L CB 1.804 43.642 42.059 -0.368 0.000 1.236 7 L HN 0.411 nan 8.230 nan 0.000 0.410 8 I N 3.492 124.071 120.570 0.016 0.000 2.452 8 I HA 0.174 4.344 4.170 0.000 0.000 0.287 8 I C 0.522 176.696 176.117 0.095 0.000 1.079 8 I CA -0.016 61.306 61.300 0.037 0.000 1.387 8 I CB 0.596 38.599 38.000 0.006 0.000 1.404 8 I HN 0.582 nan 8.210 nan 0.000 0.522 9 K N 7.573 128.025 120.400 0.087 0.000 2.090 9 K HA 0.319 4.639 4.320 0.000 0.000 0.249 9 K C -1.579 175.130 176.600 0.182 0.000 0.995 9 K CA -1.470 54.880 56.287 0.105 0.000 0.914 9 K CB 0.834 33.434 32.500 0.168 0.000 1.057 9 K HN 0.155 nan 8.250 nan 0.000 0.462 10 P HA -0.247 nan 4.420 nan 0.000 0.216 10 P C 0.594 178.031 177.300 0.228 0.000 1.154 10 P CA 1.560 64.698 63.100 0.063 0.000 0.865 10 P CB 0.048 31.534 31.700 -0.356 0.000 0.789 11 D N -0.335 120.228 120.400 0.272 0.000 2.265 11 D HA -0.146 4.494 4.640 0.000 0.000 0.208 11 D C 1.685 178.083 176.300 0.163 0.000 0.977 11 D CA 1.468 55.634 54.000 0.275 0.000 0.871 11 D CB -1.019 39.976 40.800 0.324 0.000 0.925 11 D HN 0.144 nan 8.370 nan 0.000 0.485 12 A N 0.008 122.893 122.820 0.107 0.000 1.930 12 A HA -0.031 4.289 4.320 0.000 0.000 0.217 12 A C 1.963 179.459 177.584 -0.146 0.000 1.175 12 A CA 0.805 52.799 52.037 -0.073 0.000 0.627 12 A CB -0.927 17.946 19.000 -0.213 0.000 0.815 12 A HN 0.225 nan 8.150 nan 0.000 0.443 13 F N -0.379 119.611 119.950 0.066 0.000 2.234 13 F HA 0.009 4.536 4.527 0.000 0.000 0.296 13 F C 2.308 178.144 175.800 0.060 0.000 1.089 13 F CA 1.278 59.321 58.000 0.071 0.000 1.343 13 F CB -0.219 38.833 39.000 0.087 0.000 1.040 13 F HN 0.320 nan 8.300 nan 0.000 0.498 14 E N 1.160 121.507 120.200 0.244 0.000 2.077 14 E HA -0.167 4.183 4.350 0.000 0.000 0.193 14 E C 1.639 178.304 176.600 0.107 0.000 0.989 14 E CA 1.468 57.964 56.400 0.160 0.000 0.800 14 E CB -0.107 29.682 29.700 0.150 0.000 0.746 14 E HN 0.263 nan 8.360 nan 0.000 0.452 15 R N -0.320 120.231 120.500 0.084 0.000 2.388 15 R HA 0.283 4.623 4.340 0.000 0.000 0.247 15 R C -0.179 176.138 176.300 0.028 0.000 0.931 15 R CA 0.556 56.685 56.100 0.049 0.000 1.082 15 R CB 0.318 30.641 30.300 0.039 0.000 1.135 15 R HN -0.044 nan 8.270 nan 0.000 0.525 16 S N 0.722 116.441 115.700 0.032 0.000 3.706 16 S HA -0.129 4.341 4.470 0.000 0.000 0.363 16 S C 0.418 174.999 174.600 -0.031 0.000 0.999 16 S CA 0.396 58.601 58.200 0.008 0.000 1.143 16 S CB -1.108 62.106 63.200 0.023 0.000 0.902 16 S HN 0.421 nan 8.310 nan 0.000 0.476 17 L N -0.622 120.557 121.223 -0.074 0.000 2.858 17 L HA 0.158 4.498 4.340 0.000 0.000 0.251 17 L C 1.897 178.690 176.870 -0.128 0.000 1.149 17 L CA -0.008 54.785 54.840 -0.078 0.000 0.955 17 L CB 0.266 42.292 42.059 -0.054 0.000 1.289 17 L HN 0.346 nan 8.230 nan 0.000 0.542 18 V N 0.773 120.553 119.914 -0.224 0.000 2.252 18 V HA -0.375 3.745 4.120 0.000 0.000 0.249 18 V C 2.757 178.782 176.094 -0.115 0.000 1.056 18 V CA 2.355 64.492 62.300 -0.272 0.000 1.022 18 V CB -0.827 30.734 31.823 -0.437 0.000 0.641 18 V HN 0.554 nan 8.190 nan 0.000 0.445 19 A N -0.122 122.656 122.820 -0.071 0.000 1.902 19 A HA -0.261 4.060 4.320 0.000 0.000 0.217 19 A C 2.199 179.772 177.584 -0.018 0.000 1.181 19 A CA 2.054 54.075 52.037 -0.027 0.000 0.623 19 A CB -0.571 18.421 19.000 -0.015 0.000 0.818 19 A HN 0.613 nan 8.150 nan 0.000 0.443 20 E N 0.401 120.585 120.200 -0.027 0.000 2.058 20 E HA -0.191 4.159 4.350 0.000 0.000 0.194 20 E C 1.618 178.207 176.600 -0.017 0.000 0.997 20 E CA 1.789 58.178 56.400 -0.019 0.000 0.801 20 E CB -0.458 29.229 29.700 -0.022 0.000 0.746 20 E HN 0.624 nan 8.360 nan 0.000 0.450 21 I N -0.084 120.468 120.570 -0.029 0.000 2.058 21 I HA -0.324 3.846 4.170 0.000 0.000 0.235 21 I C 2.688 178.801 176.117 -0.006 0.000 1.053 21 I CA 1.758 63.044 61.300 -0.024 0.000 1.313 21 I CB -0.340 37.638 38.000 -0.037 0.000 1.039 21 I HN 0.199 nan 8.210 nan 0.000 0.396 22 M N 0.223 119.834 119.600 0.017 0.000 2.144 22 M HA -0.204 4.276 4.480 0.000 0.000 0.260 22 M C 2.268 178.605 176.300 0.061 0.000 1.067 22 M CA 2.115 57.461 55.300 0.076 0.000 1.095 22 M CB -0.906 31.755 32.600 0.102 0.000 1.365 22 M HN 0.475 nan 8.290 nan 0.000 0.406 23 G N -0.392 108.428 108.800 0.033 0.000 2.443 23 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 23 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 23 G C 1.608 176.520 174.900 0.019 0.000 1.131 23 G CA 0.526 45.643 45.100 0.029 0.000 0.775 23 G HN 0.383 nan 8.290 nan 0.000 0.547 24 R N -0.220 120.282 120.500 0.004 0.000 2.075 24 R HA 0.105 4.445 4.340 0.000 0.000 0.232 24 R C 2.534 178.835 176.300 0.001 0.000 1.126 24 R CA 1.030 57.128 56.100 -0.002 0.000 0.963 24 R CB -0.300 29.992 30.300 -0.014 0.000 0.858 24 R HN 0.388 nan 8.270 nan 0.000 0.435 25 I N 0.373 120.923 120.570 -0.032 0.000 2.394 25 I HA -0.230 3.940 4.170 0.000 0.000 0.251 25 I C 2.463 178.608 176.117 0.047 0.000 1.136 25 I CA 1.203 62.463 61.300 -0.067 0.000 1.425 25 I CB -0.300 37.465 38.000 -0.392 0.000 1.079 25 I HN 0.292 nan 8.210 nan 0.000 0.425 26 E N 1.614 121.852 120.200 0.064 0.000 2.107 26 E HA -0.225 4.125 4.350 0.000 0.000 0.191 26 E C 1.973 178.601 176.600 0.046 0.000 0.982 26 E CA 1.084 57.542 56.400 0.096 0.000 0.809 26 E CB 0.176 29.936 29.700 0.100 0.000 0.756 26 E HN 0.312 nan 8.360 nan 0.000 0.459 27 K N 0.343 120.759 120.400 0.026 0.000 2.365 27 K HA -0.087 4.233 4.320 0.000 0.000 0.199 27 K C 1.654 178.242 176.600 -0.021 0.000 1.045 27 K CA 0.739 57.028 56.287 0.002 0.000 0.962 27 K CB 0.166 32.666 32.500 0.002 0.000 0.759 27 K HN -0.139 nan 8.250 nan 0.000 0.469 28 K N 0.385 120.778 120.400 -0.011 0.000 2.417 28 K HA 0.029 4.349 4.320 0.000 0.000 0.196 28 K C -0.057 176.382 176.600 -0.268 0.000 1.023 28 K CA 0.339 56.585 56.287 -0.068 0.000 1.122 28 K CB 0.043 32.589 32.500 0.077 0.000 0.850 28 K HN 0.038 nan 8.250 nan 0.000 0.521 29 N N -1.366 117.232 118.700 -0.171 0.000 2.979 29 N HA -0.201 4.539 4.740 0.000 0.000 0.234 29 N C -1.017 174.349 175.510 -0.240 0.000 0.938 29 N CA 0.648 53.574 53.050 -0.206 0.000 0.961 29 N CB -1.858 36.484 38.487 -0.242 0.000 1.089 29 N HN 0.206 nan 8.380 nan 0.000 0.576 30 F N 1.089 121.044 119.950 0.008 0.000 2.450 30 F HA 0.323 4.850 4.527 0.000 0.000 0.339 30 F C 1.389 177.288 175.800 0.165 0.000 1.146 30 F CA 0.165 58.202 58.000 0.061 0.000 1.267 30 F CB 0.522 39.512 39.000 -0.016 0.000 1.178 30 F HN -0.268 nan 8.300 nan 0.000 0.585 31 K N 2.604 123.235 120.400 0.384 0.000 2.156 31 K HA 0.515 4.835 4.320 0.000 0.000 0.254 31 K C -0.453 176.264 176.600 0.194 0.000 0.950 31 K CA -0.591 55.841 56.287 0.241 0.000 0.849 31 K CB 1.882 34.456 32.500 0.123 0.000 1.100 31 K HN 0.492 nan 8.250 nan 0.000 0.434 32 I N 1.995 122.587 120.570 0.036 0.000 2.428 32 I HA 0.069 4.239 4.170 0.000 0.000 0.289 32 I C 1.057 177.104 176.117 -0.117 0.000 1.019 32 I CA -0.262 60.934 61.300 -0.174 0.000 1.351 32 I CB 1.225 39.119 38.000 -0.177 0.000 1.412 32 I HN 0.220 nan 8.210 nan 0.000 0.513 33 V N 3.897 123.704 119.914 -0.178 0.000 3.359 33 V HA 0.154 4.274 4.120 0.000 0.000 0.245 33 V C 0.358 176.342 176.094 -0.185 0.000 1.247 33 V CA 0.776 62.991 62.300 -0.141 0.000 1.145 33 V CB 1.016 32.757 31.823 -0.136 0.000 0.906 33 V HN 0.771 nan 8.190 nan 0.000 0.464 34 S N 0.042 115.578 115.700 -0.274 0.000 2.537 34 S HA 0.748 5.218 4.470 0.000 0.000 0.270 34 S C -0.933 173.583 174.600 -0.140 0.000 1.142 34 S CA -0.336 57.691 58.200 -0.288 0.000 0.870 34 S CB 2.580 65.281 63.200 -0.832 0.000 1.112 34 S HN 0.241 nan 8.310 nan 0.000 0.466 35 M N 2.730 122.397 119.600 0.113 0.000 2.294 35 M HA 0.469 4.949 4.480 0.000 0.000 0.280 35 M C -2.196 174.251 176.300 0.245 0.000 1.085 35 M CA -0.366 55.051 55.300 0.195 0.000 0.969 35 M CB 1.541 34.177 32.600 0.061 0.000 1.770 35 M HN 0.429 nan 8.290 nan 0.000 0.485 36 K N 3.787 124.336 120.400 0.249 0.000 2.427 36 K HA 0.478 4.799 4.320 0.000 0.000 0.252 36 K C -2.144 174.427 176.600 -0.049 0.000 0.931 36 K CA -0.349 55.922 56.287 -0.027 0.000 0.793 36 K CB 1.965 34.319 32.500 -0.243 0.000 1.211 36 K HN 0.705 nan 8.250 nan 0.000 0.426 37 F N 3.791 123.565 119.950 -0.294 0.000 2.427 37 F HA 0.476 5.003 4.527 0.000 0.000 0.346 37 F C -1.335 174.252 175.800 -0.354 0.000 1.120 37 F CA -0.577 57.322 58.000 -0.168 0.000 1.033 37 F CB 0.728 39.686 39.000 -0.070 0.000 1.126 37 F HN 0.386 nan 8.300 nan 0.000 0.462 38 W N 5.350 126.126 121.300 -0.875 0.000 2.471 38 W HA 0.376 5.036 4.660 0.000 0.000 0.318 38 W C 0.988 176.853 176.519 -1.090 0.000 1.034 38 W CA -0.645 56.280 57.345 -0.699 0.000 1.224 38 W CB 1.503 30.759 29.460 -0.341 0.000 1.335 38 W HN 0.625 nan 8.180 nan 0.000 0.452 39 S N 1.307 116.673 115.700 -0.556 0.000 2.368 39 S HA -0.106 4.364 4.470 0.000 0.000 0.225 39 S C 0.552 175.005 174.600 -0.245 0.000 1.030 39 S CA 0.854 58.833 58.200 -0.368 0.000 0.999 39 S CB 0.070 63.238 63.200 -0.053 0.000 0.844 39 S HN 0.480 nan 8.310 nan 0.000 0.459 40 K N 0.891 121.221 120.400 -0.117 0.000 2.601 40 K HA 0.590 4.910 4.320 0.000 0.000 0.249 40 K C -1.167 175.420 176.600 -0.021 0.000 0.966 40 K CA -0.508 55.724 56.287 -0.091 0.000 0.827 40 K CB 1.728 34.188 32.500 -0.068 0.000 1.178 40 K HN 0.274 nan 8.250 nan 0.000 0.437 41 A N 4.856 127.624 122.820 -0.086 0.000 2.498 41 A HA 0.307 4.627 4.320 0.000 0.000 0.239 41 A C -2.280 175.202 177.584 -0.169 0.000 1.068 41 A CA -0.842 51.083 52.037 -0.187 0.000 0.766 41 A CB -0.378 18.447 19.000 -0.292 0.000 1.003 41 A HN 0.475 nan 8.150 nan 0.000 0.497 42 P HA 0.128 nan 4.420 nan 0.000 0.268 42 P C 0.762 177.941 177.300 -0.202 0.000 1.204 42 P CA -0.166 62.834 63.100 -0.167 0.000 0.768 42 P CB 0.552 32.151 31.700 -0.168 0.000 0.842 43 R N 3.907 124.327 120.500 -0.133 0.000 2.092 43 R HA -0.181 4.159 4.340 0.000 0.000 0.231 43 R C 1.956 178.187 176.300 -0.116 0.000 1.119 43 R CA 1.357 57.389 56.100 -0.114 0.000 0.970 43 R CB -0.387 29.870 30.300 -0.072 0.000 0.864 43 R HN 0.543 nan 8.270 nan 0.000 0.440 44 N N 0.413 119.041 118.700 -0.121 0.000 2.037 44 N HA -0.233 4.508 4.740 0.000 0.000 0.196 44 N C 1.572 176.962 175.510 -0.200 0.000 1.034 44 N CA 1.594 54.571 53.050 -0.122 0.000 0.861 44 N CB -0.027 38.387 38.487 -0.122 0.000 1.039 44 N HN 0.119 nan 8.380 nan 0.000 0.427 45 L N 1.604 122.614 121.223 -0.355 0.000 2.012 45 L HA -0.114 4.226 4.340 0.000 0.000 0.210 45 L C 2.429 179.002 176.870 -0.495 0.000 1.073 45 L CA 1.052 55.517 54.840 -0.625 0.000 0.748 45 L CB -0.948 40.459 42.059 -1.087 0.000 0.891 45 L HN 0.321 nan 8.230 nan 0.000 0.431 46 I N -0.544 119.842 120.570 -0.307 0.000 2.226 46 I HA -0.272 3.898 4.170 0.000 0.000 0.245 46 I C 2.445 178.605 176.117 0.071 0.000 1.100 46 I CA 1.227 62.480 61.300 -0.077 0.000 1.374 46 I CB -0.953 37.021 38.000 -0.044 0.000 1.057 46 I HN 0.411 nan 8.210 nan 0.000 0.413 47 E N 0.202 120.436 120.200 0.057 0.000 2.038 47 E HA -0.255 4.095 4.350 0.000 0.000 0.195 47 E C 2.214 178.951 176.600 0.229 0.000 1.000 47 E CA 1.155 57.703 56.400 0.246 0.000 0.803 47 E CB -0.023 29.798 29.700 0.203 0.000 0.750 47 E HN 0.421 nan 8.360 nan 0.000 0.448 48 Q N -0.111 119.719 119.800 0.050 0.000 2.030 48 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 48 Q C 2.106 178.123 176.000 0.029 0.000 0.986 48 Q CA 1.856 57.661 55.803 0.003 0.000 0.843 48 Q CB -0.867 27.805 28.738 -0.110 0.000 0.904 48 Q HN 0.479 nan 8.270 nan 0.000 0.420 49 H N -0.855 118.141 119.070 -0.122 0.000 2.394 49 H HA -0.170 4.386 4.556 0.000 0.000 0.297 49 H C 0.609 175.870 175.328 -0.112 0.000 1.113 49 H CA 1.755 57.708 56.048 -0.157 0.000 1.277 49 H CB -0.120 29.515 29.762 -0.213 0.000 1.370 49 H HN 0.302 nan 8.280 nan 0.000 0.506 50 Y N 0.588 121.016 120.300 0.214 0.000 2.658 50 Y HA 0.100 4.650 4.550 0.000 0.000 0.276 50 Y C 1.730 177.870 175.900 0.399 0.000 1.167 50 Y CA -0.443 57.837 58.100 0.301 0.000 1.230 50 Y CB 0.373 39.036 38.460 0.339 0.000 1.144 50 Y HN 0.308 nan 8.280 nan 0.000 0.529 51 K N 0.080 120.677 120.400 0.329 0.000 2.113 51 K HA -0.252 4.069 4.320 0.000 0.000 0.208 51 K C 0.964 177.615 176.600 0.085 0.000 1.047 51 K CA 2.057 58.439 56.287 0.158 0.000 0.928 51 K CB -0.325 32.214 32.500 0.065 0.000 0.716 51 K HN 0.412 nan 8.250 nan 0.000 0.446 52 E N 0.395 120.678 120.200 0.139 0.000 2.331 52 E HA -0.145 4.205 4.350 0.000 0.000 0.199 52 E C 1.285 177.836 176.600 -0.082 0.000 1.008 52 E CA 0.817 57.221 56.400 0.006 0.000 0.843 52 E CB -0.096 29.590 29.700 -0.023 0.000 0.761 52 E HN 0.561 nan 8.360 nan 0.000 0.507 53 H N -1.008 118.116 119.070 0.091 0.000 2.586 53 H HA 0.115 4.671 4.556 0.000 0.000 0.273 53 H C 2.019 177.218 175.328 -0.216 0.000 0.997 53 H CA 0.607 56.697 56.048 0.070 0.000 1.177 53 H CB 0.593 30.548 29.762 0.321 0.000 1.471 53 H HN 0.136 nan 8.280 nan 0.000 0.538 54 S N 0.734 116.168 115.700 -0.444 0.000 2.469 54 S HA -0.125 4.345 4.470 0.000 0.000 0.238 54 S C 1.467 175.673 174.600 -0.657 0.000 0.998 54 S CA 0.975 58.464 58.200 -1.186 0.000 0.957 54 S CB 0.097 62.768 63.200 -0.883 0.000 0.764 54 S HN 0.238 nan 8.310 nan 0.000 0.514 55 E N 0.975 120.966 120.200 -0.348 0.000 2.447 55 E HA 0.184 4.534 4.350 0.000 0.000 0.195 55 E C 0.610 177.093 176.600 -0.194 0.000 1.028 55 E CA 0.219 56.484 56.400 -0.224 0.000 0.876 55 E CB -0.128 29.477 29.700 -0.158 0.000 0.885 55 E HN 0.685 nan 8.360 nan 0.000 0.500 56 Q N 0.336 119.980 119.800 -0.260 0.000 2.471 56 Q HA 0.117 4.458 4.340 0.000 0.000 0.223 56 Q C 1.447 177.269 176.000 -0.295 0.000 1.045 56 Q CA 0.190 55.778 55.803 -0.358 0.000 0.956 56 Q CB 0.697 28.956 28.738 -0.798 0.000 1.249 56 Q HN 0.079 nan 8.270 nan 0.000 0.549 57 S N -0.193 115.372 115.700 -0.225 0.000 2.428 57 S HA -0.164 4.306 4.470 0.000 0.000 0.230 57 S C 1.542 176.135 174.600 -0.013 0.000 1.014 57 S CA 1.278 59.439 58.200 -0.065 0.000 0.957 57 S CB -0.457 62.752 63.200 0.015 0.000 0.784 57 S HN 0.687 nan 8.310 nan 0.000 0.499 58 Y N -0.851 119.497 120.300 0.081 0.000 2.466 58 Y HA 0.462 5.012 4.550 0.000 0.000 0.272 58 Y C 1.577 177.515 175.900 0.064 0.000 1.169 58 Y CA -1.538 56.590 58.100 0.046 0.000 1.285 58 Y CB -0.883 37.581 38.460 0.006 0.000 1.078 58 Y HN 0.168 nan 8.280 nan 0.000 0.523 59 F N 2.432 122.265 119.950 -0.194 0.000 2.043 59 F HA -0.314 4.213 4.527 0.000 0.000 0.297 59 F C 2.599 178.417 175.800 0.030 0.000 1.121 59 F CA 2.387 60.349 58.000 -0.064 0.000 1.199 59 F CB -0.395 38.545 39.000 -0.101 0.000 0.968 59 F HN 0.253 nan 8.300 nan 0.000 0.478 60 N N 0.326 119.062 118.700 0.059 0.000 2.166 60 N HA -0.214 4.526 4.740 0.000 0.000 0.186 60 N C 1.394 176.877 175.510 -0.044 0.000 1.019 60 N CA 1.945 54.979 53.050 -0.026 0.000 0.856 60 N CB -0.436 38.088 38.487 0.063 0.000 0.993 60 N HN 0.333 nan 8.380 nan 0.000 0.426 61 D N 0.790 121.200 120.400 0.016 0.000 2.117 61 D HA -0.124 4.516 4.640 0.000 0.000 0.198 61 D C 1.987 178.309 176.300 0.036 0.000 0.982 61 D CA 0.423 54.442 54.000 0.033 0.000 0.828 61 D CB -0.394 40.438 40.800 0.054 0.000 0.967 61 D HN 0.249 nan 8.370 nan 0.000 0.464 62 L N 0.425 121.657 121.223 0.015 0.000 2.046 62 L HA -0.149 4.191 4.340 0.000 0.000 0.208 62 L C 2.150 179.010 176.870 -0.017 0.000 1.077 62 L CA 1.615 56.459 54.840 0.006 0.000 0.747 62 L CB -0.619 41.389 42.059 -0.085 0.000 0.896 62 L HN 0.057 nan 8.230 nan 0.000 0.432 63 C N -0.119 119.060 119.300 -0.202 0.000 2.429 63 C HA -0.134 4.326 4.460 0.000 0.000 0.277 63 C C 2.367 177.306 174.990 -0.085 0.000 1.262 63 C CA 0.812 59.708 59.018 -0.204 0.000 1.733 63 C CB -1.119 26.390 27.740 -0.385 0.000 2.010 63 C HN 0.599 nan 8.230 nan 0.000 0.483 64 D N -0.030 120.345 120.400 -0.041 0.000 2.117 64 D HA -0.132 4.508 4.640 0.000 0.000 0.197 64 D C 1.739 178.064 176.300 0.040 0.000 0.987 64 D CA 1.181 55.182 54.000 0.001 0.000 0.829 64 D CB -0.514 40.300 40.800 0.024 0.000 0.961 64 D HN 0.590 nan 8.370 nan 0.000 0.460 65 F N 0.672 120.593 119.950 -0.048 0.000 2.206 65 F HA -0.116 4.411 4.527 0.000 0.000 0.298 65 F C 2.044 177.833 175.800 -0.018 0.000 1.090 65 F CA 0.917 58.901 58.000 -0.027 0.000 1.323 65 F CB -0.061 38.923 39.000 -0.027 0.000 1.028 65 F HN -0.208 nan 8.300 nan 0.000 0.492 66 M N 0.928 120.374 119.600 -0.257 0.000 2.539 66 M HA -0.038 4.442 4.480 0.000 0.000 0.261 66 M C 1.772 177.901 176.300 -0.285 0.000 1.069 66 M CA 1.137 56.232 55.300 -0.342 0.000 1.081 66 M CB -1.115 31.452 32.600 -0.056 0.000 1.412 66 M HN 0.326 nan 8.290 nan 0.000 0.482 67 V N -2.943 116.845 119.914 -0.209 0.000 3.427 67 V HA 0.179 4.299 4.120 0.000 0.000 0.305 67 V C 1.685 177.690 176.094 -0.148 0.000 1.412 67 V CA 0.668 62.869 62.300 -0.164 0.000 1.086 67 V CB -0.658 31.097 31.823 -0.113 0.000 0.964 67 V HN 0.397 nan 8.190 nan 0.000 0.439 68 S N -0.019 115.576 115.700 -0.175 0.000 2.607 68 S HA 0.513 4.983 4.470 0.000 0.000 0.224 68 S C 0.905 175.439 174.600 -0.111 0.000 0.969 68 S CA 0.669 58.807 58.200 -0.104 0.000 0.927 68 S CB -0.191 62.984 63.200 -0.042 0.000 0.772 68 S HN 1.354 nan 8.310 nan 0.000 0.533 69 G N 0.714 109.408 108.800 -0.176 0.000 2.495 69 G HA2 0.528 4.488 3.960 0.000 0.000 0.294 69 G HA3 0.528 4.488 3.960 0.000 0.000 0.294 69 G C -3.449 171.289 174.900 -0.269 0.000 1.397 69 G CA -1.093 43.906 45.100 -0.169 0.000 0.790 69 G HN 0.074 nan 8.290 nan 0.000 0.486 70 P HA 0.482 nan 4.420 nan 0.000 0.274 70 P C -0.547 176.411 177.300 -0.570 0.000 1.264 70 P CA -0.002 62.681 63.100 -0.696 0.000 0.795 70 P CB 1.209 32.239 31.700 -1.116 0.000 1.064 71 I N -0.697 119.593 120.570 -0.466 0.000 2.785 71 I HA 0.294 4.464 4.170 0.000 0.000 0.293 71 I C -0.665 175.521 176.117 0.116 0.000 1.446 71 I CA -0.714 60.570 61.300 -0.027 0.000 1.028 71 I CB 2.154 40.039 38.000 -0.191 0.000 1.349 71 I HN 0.148 nan 8.210 nan 0.000 0.438 72 I N 4.341 125.083 120.570 0.287 0.000 2.406 72 I HA 0.296 4.466 4.170 0.000 0.000 0.290 72 I C -0.038 176.121 176.117 0.070 0.000 0.999 72 I CA -0.447 61.016 61.300 0.273 0.000 1.124 72 I CB 2.086 40.302 38.000 0.360 0.000 1.289 72 I HN 0.509 nan 8.210 nan 0.000 0.441 73 S N 7.297 123.051 115.700 0.090 0.000 2.438 73 S HA 0.728 5.198 4.470 0.000 0.000 0.293 73 S C -0.589 174.144 174.600 0.221 0.000 1.141 73 S CA -0.635 57.539 58.200 -0.044 0.000 1.080 73 S CB 0.752 63.829 63.200 -0.204 0.000 0.978 73 S HN 0.438 nan 8.310 nan 0.000 0.479 74 I N 2.416 123.049 120.570 0.104 0.000 2.646 74 I HA 0.488 4.658 4.170 0.000 0.000 0.299 74 I C -0.911 175.140 176.117 -0.109 0.000 1.036 74 I CA -1.339 59.938 61.300 -0.037 0.000 1.074 74 I CB 2.277 40.159 38.000 -0.197 0.000 1.258 74 I HN 0.367 nan 8.210 nan 0.000 0.430 75 V N 5.511 125.235 119.914 -0.316 0.000 2.378 75 V HA 0.370 4.490 4.120 0.000 0.000 0.288 75 V C -0.790 175.119 176.094 -0.308 0.000 1.016 75 V CA -0.557 61.585 62.300 -0.263 0.000 0.840 75 V CB 0.948 32.542 31.823 -0.380 0.000 0.994 75 V HN 0.430 nan 8.190 nan 0.000 0.431 76 Y N 2.358 122.623 120.300 -0.059 0.000 2.488 76 Y HA 0.625 5.175 4.550 0.000 0.000 0.325 76 Y C 0.452 176.350 175.900 -0.003 0.000 1.204 76 Y CA -0.588 57.497 58.100 -0.025 0.000 1.229 76 Y CB 1.468 39.888 38.460 -0.068 0.000 1.274 76 Y HN 0.599 nan 8.280 nan 0.000 0.493 77 E N 0.501 120.858 120.200 0.262 0.000 2.275 77 E HA 0.665 5.015 4.350 0.000 0.000 0.270 77 E C -1.044 175.749 176.600 0.321 0.000 0.882 77 E CA -0.585 55.937 56.400 0.203 0.000 0.758 77 E CB 1.802 31.569 29.700 0.111 0.000 1.195 77 E HN 0.868 nan 8.360 nan 0.000 0.419 78 G N 1.399 110.385 108.800 0.310 0.000 2.466 78 G HA2 0.168 4.128 3.960 0.000 0.000 0.291 78 G HA3 0.168 4.128 3.960 0.000 0.000 0.291 78 G C -1.017 174.027 174.900 0.239 0.000 1.460 78 G CA -0.768 44.525 45.100 0.322 0.000 0.791 78 G HN 0.336 nan 8.290 nan 0.000 0.505 79 T N 2.021 116.658 114.554 0.139 0.000 2.792 79 T HA 0.283 4.633 4.350 0.000 0.000 0.286 79 T C 0.223 175.021 174.700 0.163 0.000 0.970 79 T CA 1.268 63.431 62.100 0.104 0.000 1.187 79 T CB 0.077 68.969 68.868 0.039 0.000 0.915 79 T HN 0.608 nan 8.240 nan 0.000 0.529 80 D N 1.693 122.169 120.400 0.126 0.000 2.708 80 D HA -0.226 4.415 4.640 0.000 0.000 0.236 80 D C 1.221 177.609 176.300 0.146 0.000 1.146 80 D CA 0.774 54.840 54.000 0.111 0.000 0.662 80 D CB -0.952 39.901 40.800 0.089 0.000 1.059 80 D HN 0.727 nan 8.370 nan 0.000 0.428 81 A N -0.136 122.780 122.820 0.159 0.000 1.940 81 A HA -0.186 4.134 4.320 0.000 0.000 0.219 81 A C 2.406 179.887 177.584 -0.172 0.000 1.176 81 A CA 1.396 53.438 52.037 0.009 0.000 0.631 81 A CB -0.276 18.718 19.000 -0.009 0.000 0.814 81 A HN 0.522 nan 8.150 nan 0.000 0.446 82 I N 0.168 120.700 120.570 -0.063 0.000 2.142 82 I HA -0.248 3.922 4.170 0.000 0.000 0.240 82 I C 2.913 178.991 176.117 -0.066 0.000 1.078 82 I CA 1.846 63.106 61.300 -0.066 0.000 1.343 82 I CB -0.467 37.525 38.000 -0.014 0.000 1.046 82 I HN 0.540 nan 8.210 nan 0.000 0.405 83 S N 0.707 116.393 115.700 -0.024 0.000 2.436 83 S HA -0.111 4.359 4.470 0.000 0.000 0.228 83 S C 1.968 176.560 174.600 -0.013 0.000 1.014 83 S CA 0.725 58.918 58.200 -0.012 0.000 0.950 83 S CB -0.142 63.065 63.200 0.012 0.000 0.784 83 S HN 0.352 nan 8.310 nan 0.000 0.504 84 K N 0.541 120.943 120.400 0.004 0.000 2.062 84 K HA 0.218 4.538 4.320 0.000 0.000 0.205 84 K C 1.951 178.523 176.600 -0.048 0.000 1.051 84 K CA 1.402 57.723 56.287 0.057 0.000 0.941 84 K CB -0.283 32.394 32.500 0.295 0.000 0.719 84 K HN 0.392 nan 8.250 nan 0.000 0.440 85 I N 0.839 121.269 120.570 -0.234 0.000 2.353 85 I HA -0.217 3.953 4.170 0.000 0.000 0.248 85 I C 2.197 178.218 176.117 -0.160 0.000 1.119 85 I CA 0.805 61.930 61.300 -0.293 0.000 1.417 85 I CB -0.034 37.676 38.000 -0.484 0.000 1.078 85 I HN 0.073 nan 8.210 nan 0.000 0.421 86 R N 0.714 121.141 120.500 -0.121 0.000 2.127 86 R HA -0.101 4.239 4.340 0.000 0.000 0.238 86 R C 2.218 178.487 176.300 -0.052 0.000 1.134 86 R CA 0.999 57.050 56.100 -0.081 0.000 0.975 86 R CB -0.516 29.747 30.300 -0.062 0.000 0.865 86 R HN 0.376 nan 8.270 nan 0.000 0.447 87 R N 0.490 120.967 120.500 -0.037 0.000 2.090 87 R HA 0.026 4.366 4.340 0.000 0.000 0.228 87 R C 2.411 178.699 176.300 -0.021 0.000 1.110 87 R CA 0.705 56.794 56.100 -0.018 0.000 0.973 87 R CB -0.518 29.782 30.300 0.001 0.000 0.869 87 R HN 0.261 nan 8.270 nan 0.000 0.440 88 L N 0.785 121.990 121.223 -0.031 0.000 2.093 88 L HA -0.149 4.191 4.340 0.000 0.000 0.208 88 L C 2.845 179.692 176.870 -0.039 0.000 1.085 88 L CA 1.116 55.938 54.840 -0.029 0.000 0.755 88 L CB -0.487 41.551 42.059 -0.036 0.000 0.904 88 L HN 0.254 nan 8.230 nan 0.000 0.435 89 Q N 0.462 120.229 119.800 -0.055 0.000 2.045 89 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 89 Q C 0.797 176.778 176.000 -0.031 0.000 0.991 89 Q CA 1.339 57.113 55.803 -0.049 0.000 0.851 89 Q CB 0.014 28.714 28.738 -0.063 0.000 0.911 89 Q HN 0.475 nan 8.270 nan 0.000 0.418 90 G N 0.680 109.464 108.800 -0.028 0.000 2.699 90 G HA2 -0.235 3.725 3.960 0.000 0.000 0.686 90 G HA3 -0.235 3.725 3.960 0.000 0.000 0.686 90 G C -0.953 173.936 174.900 -0.018 0.000 1.301 90 G CA -0.230 44.858 45.100 -0.020 0.000 0.816 90 G HN 0.512 nan 8.290 nan 0.000 0.595 91 N N -0.354 118.337 118.700 -0.014 0.000 2.395 91 N HA 0.083 4.824 4.740 0.000 0.000 0.246 91 N C 1.939 177.438 175.510 -0.017 0.000 1.246 91 N CA 0.823 53.866 53.050 -0.013 0.000 0.879 91 N CB 0.436 38.917 38.487 -0.011 0.000 1.098 91 N HN 0.608 nan 8.380 nan 0.000 0.444 92 T N 0.928 115.472 114.554 -0.016 0.000 2.881 92 T HA -0.128 4.222 4.350 0.000 0.000 0.270 92 T C 0.880 175.554 174.700 -0.043 0.000 1.068 92 T CA 0.788 62.870 62.100 -0.030 0.000 1.131 92 T CB -0.137 68.711 68.868 -0.034 0.000 0.871 92 T HN 0.470 nan 8.240 nan 0.000 0.479 93 N N 1.593 120.272 118.700 -0.034 0.000 2.434 93 N HA 0.134 4.874 4.740 0.000 0.000 0.272 93 N C -2.413 173.079 175.510 -0.030 0.000 1.040 93 N CA -2.004 51.025 53.050 -0.036 0.000 0.956 93 N CB 1.997 40.468 38.487 -0.026 0.000 1.108 93 N HN -0.062 nan 8.380 nan 0.000 0.481 94 P HA 0.002 nan 4.420 nan 0.000 0.231 94 P C 0.858 178.145 177.300 -0.022 0.000 1.158 94 P CA 0.875 63.958 63.100 -0.029 0.000 0.763 94 P CB 0.317 31.997 31.700 -0.034 0.000 0.805 95 L N -2.660 118.552 121.223 -0.020 0.000 2.616 95 L HA 0.261 4.602 4.340 0.000 0.000 0.229 95 L C 1.990 178.853 176.870 -0.012 0.000 1.110 95 L CA 0.379 55.210 54.840 -0.015 0.000 0.884 95 L CB -0.213 41.838 42.059 -0.013 0.000 1.115 95 L HN -0.063 nan 8.230 nan 0.000 0.481 96 A N -0.470 122.342 122.820 -0.013 0.000 2.013 96 A HA 0.101 4.421 4.320 0.000 0.000 0.204 96 A C 1.271 178.849 177.584 -0.010 0.000 1.262 96 A CA 0.298 52.328 52.037 -0.010 0.000 0.800 96 A CB -0.086 18.908 19.000 -0.009 0.000 0.909 96 A HN 0.303 nan 8.150 nan 0.000 0.472 97 S N 0.930 116.622 115.700 -0.013 0.000 2.537 97 S HA 0.503 4.973 4.470 0.000 0.000 0.286 97 S C 0.320 174.914 174.600 -0.011 0.000 1.299 97 S CA -0.164 58.029 58.200 -0.013 0.000 1.067 97 S CB 0.615 63.806 63.200 -0.015 0.000 0.864 97 S HN 1.032 nan 8.310 nan 0.000 0.494 98 A N 4.544 127.358 122.820 -0.009 0.000 2.388 98 A HA 0.566 4.886 4.320 0.000 0.000 0.257 98 A C -2.331 175.249 177.584 -0.008 0.000 1.095 98 A CA -1.778 50.255 52.037 -0.008 0.000 0.791 98 A CB -0.530 18.466 19.000 -0.006 0.000 1.029 98 A HN 0.676 nan 8.150 nan 0.000 0.489 99 P HA 0.299 nan 4.420 nan 0.000 0.264 99 P C 1.041 178.337 177.300 -0.006 0.000 1.193 99 P CA 1.673 64.769 63.100 -0.007 0.000 0.763 99 P CB 0.846 32.542 31.700 -0.006 0.000 0.810 100 G N 1.567 110.363 108.800 -0.007 0.000 2.391 100 G HA2 -0.173 3.787 3.960 0.000 0.000 0.204 100 G HA3 -0.173 3.787 3.960 0.000 0.000 0.204 100 G C 0.306 175.201 174.900 -0.007 0.000 1.012 100 G CA 0.173 45.269 45.100 -0.006 0.000 0.651 100 G HN 0.756 nan 8.290 nan 0.000 0.494 101 T N -0.218 114.330 114.554 -0.009 0.000 2.874 101 T HA 0.697 5.047 4.350 0.000 0.000 0.281 101 T C 1.743 176.435 174.700 -0.014 0.000 0.994 101 T CA -0.042 62.050 62.100 -0.013 0.000 1.015 101 T CB 1.728 70.588 68.868 -0.014 0.000 1.028 101 T HN 0.211 nan 8.240 nan 0.000 0.523 102 I N 0.360 120.919 120.570 -0.018 0.000 2.127 102 I HA -0.169 4.001 4.170 0.000 0.000 0.241 102 I C 3.085 179.193 176.117 -0.015 0.000 1.075 102 I CA 1.458 62.747 61.300 -0.018 0.000 1.334 102 I CB -0.335 37.650 38.000 -0.024 0.000 1.040 102 I HN 0.649 nan 8.210 nan 0.000 0.405 103 R N 0.419 120.910 120.500 -0.015 0.000 2.115 103 R HA -0.051 4.289 4.340 0.000 0.000 0.226 103 R C 2.409 178.700 176.300 -0.014 0.000 1.100 103 R CA 1.190 57.282 56.100 -0.014 0.000 0.980 103 R CB -0.563 29.728 30.300 -0.015 0.000 0.875 103 R HN 0.461 nan 8.270 nan 0.000 0.445 104 G N 0.795 109.587 108.800 -0.014 0.000 2.408 104 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 104 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 104 G C 0.885 175.778 174.900 -0.011 0.000 1.150 104 G CA 0.813 45.906 45.100 -0.012 0.000 0.776 104 G HN 0.204 nan 8.290 nan 0.000 0.542 105 D N -0.046 120.348 120.400 -0.010 0.000 2.213 105 D HA 0.066 4.706 4.640 0.000 0.000 0.205 105 D C 2.282 178.576 176.300 -0.009 0.000 0.961 105 D CA 0.638 54.633 54.000 -0.009 0.000 0.853 105 D CB 0.317 41.112 40.800 -0.009 0.000 0.967 105 D HN 0.384 nan 8.370 nan 0.000 0.496 106 L N -0.958 120.260 121.223 -0.009 0.000 2.948 106 L HA 0.382 4.723 4.340 0.000 0.000 0.259 106 L C 0.669 177.535 176.870 -0.007 0.000 1.136 106 L CA -0.171 54.665 54.840 -0.008 0.000 0.959 106 L CB 0.602 42.656 42.059 -0.008 0.000 1.370 106 L HN -0.214 nan 8.230 nan 0.000 0.552 107 A N 0.344 123.158 122.820 -0.010 0.000 2.325 107 A HA 0.641 4.961 4.320 0.000 0.000 0.333 107 A C -0.244 177.327 177.584 -0.022 0.000 1.155 107 A CA -0.162 51.867 52.037 -0.014 0.000 0.814 107 A CB 0.840 19.831 19.000 -0.015 0.000 1.206 107 A HN 0.125 nan 8.150 nan 0.000 0.482 108 N N 0.266 118.949 118.700 -0.028 0.000 2.536 108 N HA 0.259 5.000 4.740 0.000 0.000 0.286 108 N C -1.611 173.871 175.510 -0.047 0.000 1.577 108 N CA -0.040 52.991 53.050 -0.032 0.000 0.883 108 N CB 0.460 38.933 38.487 -0.023 0.000 1.390 108 N HN 0.788 nan 8.380 nan 0.000 0.491 109 D N -1.194 119.167 120.400 -0.065 0.000 2.706 109 D HA 0.187 4.827 4.640 0.000 0.000 0.225 109 D C 0.275 176.507 176.300 -0.114 0.000 1.241 109 D CA -0.579 53.365 54.000 -0.093 0.000 0.784 109 D CB 1.019 41.748 40.800 -0.120 0.000 1.521 109 D HN -0.083 nan 8.370 nan 0.000 0.461 110 I N 2.388 122.882 120.570 -0.127 0.000 2.546 110 I HA 0.102 4.272 4.170 0.000 0.000 0.255 110 I C 1.934 177.930 176.117 -0.202 0.000 1.163 110 I CA 1.227 62.441 61.300 -0.143 0.000 1.457 110 I CB -0.007 37.910 38.000 -0.138 0.000 1.092 110 I HN 0.470 nan 8.210 nan 0.000 0.434 111 R N 0.468 120.812 120.500 -0.259 0.000 2.121 111 R HA 0.143 4.483 4.340 0.000 0.000 0.206 111 R C 0.432 176.437 176.300 -0.492 0.000 1.094 111 R CA 0.215 56.093 56.100 -0.370 0.000 1.055 111 R CB 0.054 30.099 30.300 -0.425 0.000 0.964 111 R HN 0.255 nan 8.270 nan 0.000 0.473 112 E N 2.159 122.050 120.200 -0.514 0.000 1.802 112 E HA 0.012 4.362 4.350 0.000 0.000 0.265 112 E C -0.806 175.726 176.600 -0.114 0.000 1.168 112 E CA -0.066 56.085 56.400 -0.414 0.000 1.033 112 E CB 0.396 29.906 29.700 -0.317 0.000 1.095 112 E HN 0.456 nan 8.360 nan 0.000 0.436 113 N N 2.926 121.614 118.700 -0.021 0.000 2.299 113 N HA 0.107 4.847 4.740 0.000 0.000 0.246 113 N C 0.642 176.191 175.510 0.066 0.000 1.254 113 N CA -0.331 52.725 53.050 0.010 0.000 0.879 113 N CB 0.180 38.658 38.487 -0.015 0.000 1.214 113 N HN 0.409 nan 8.380 nan 0.000 0.510 114 L N -1.774 119.522 121.223 0.122 0.000 4.423 114 L HA -0.272 4.068 4.340 0.000 0.000 0.380 114 L C -0.043 176.878 176.870 0.085 0.000 0.737 114 L CA 1.588 56.485 54.840 0.095 0.000 2.597 114 L CB -1.130 40.951 42.059 0.038 0.000 0.969 114 L HN 0.486 nan 8.230 nan 0.000 0.664 115 I N -1.153 119.473 120.570 0.094 0.000 2.710 115 I HA 0.389 4.559 4.170 0.000 0.000 0.290 115 I C -0.666 175.527 176.117 0.127 0.000 1.318 115 I CA -0.645 60.704 61.300 0.082 0.000 1.045 115 I CB 1.867 39.884 38.000 0.028 0.000 1.307 115 I HN 0.153 nan 8.210 nan 0.000 0.424 116 H N 6.673 125.775 119.070 0.054 0.000 2.472 116 H HA 0.866 5.422 4.556 0.000 0.000 0.338 116 H C -1.190 174.177 175.328 0.066 0.000 1.133 116 H CA -0.158 55.948 56.048 0.097 0.000 1.216 116 H CB 1.797 31.631 29.762 0.121 0.000 1.497 116 H HN 0.718 nan 8.280 nan 0.000 0.500 117 A N 3.493 125.930 122.820 -0.638 0.000 2.398 117 A HA 0.433 4.753 4.320 0.000 0.000 0.301 117 A C -0.514 176.788 177.584 -0.471 0.000 1.041 117 A CA -0.793 51.018 52.037 -0.377 0.000 0.711 117 A CB 1.223 20.109 19.000 -0.190 0.000 1.240 117 A HN 0.772 nan 8.150 nan 0.000 0.420 118 S N 1.085 116.726 115.700 -0.099 0.000 2.573 118 S HA 0.036 4.506 4.470 0.000 0.000 0.297 118 S C 0.919 175.505 174.600 -0.024 0.000 1.280 118 S CA 0.993 59.221 58.200 0.046 0.000 1.061 118 S CB 0.382 63.646 63.200 0.106 0.000 0.812 118 S HN 0.836 nan 8.310 nan 0.000 0.500 119 D N 0.498 120.908 120.400 0.018 0.000 2.333 119 D HA 0.078 4.718 4.640 0.000 0.000 0.208 119 D C 0.652 176.965 176.300 0.022 0.000 0.984 119 D CA 0.333 54.341 54.000 0.014 0.000 0.873 119 D CB 0.076 40.903 40.800 0.044 0.000 0.935 119 D HN 0.416 nan 8.370 nan 0.000 0.521 120 S N -1.817 113.903 115.700 0.034 0.000 2.615 120 S HA 0.290 4.760 4.470 0.000 0.000 0.269 120 S C 0.386 175.009 174.600 0.038 0.000 1.161 120 S CA -0.859 57.360 58.200 0.032 0.000 0.817 120 S CB 1.378 64.597 63.200 0.033 0.000 1.131 120 S HN -0.116 nan 8.310 nan 0.000 0.467 121 E N 0.439 120.659 120.200 0.033 0.000 2.118 121 E HA -0.175 4.175 4.350 0.000 0.000 0.195 121 E C 0.691 177.316 176.600 0.042 0.000 0.992 121 E CA 1.770 58.192 56.400 0.037 0.000 0.804 121 E CB -0.169 29.549 29.700 0.031 0.000 0.741 121 E HN 0.614 nan 8.360 nan 0.000 0.458 122 D N 0.010 120.433 120.400 0.038 0.000 2.078 122 D HA -0.134 4.506 4.640 0.000 0.000 0.193 122 D C 2.231 178.560 176.300 0.049 0.000 0.990 122 D CA 1.810 55.834 54.000 0.039 0.000 0.827 122 D CB -0.486 40.332 40.800 0.031 0.000 0.975 122 D HN 0.115 nan 8.370 nan 0.000 0.451 123 S N 0.588 116.321 115.700 0.054 0.000 2.399 123 S HA -0.108 4.362 4.470 0.000 0.000 0.231 123 S C 2.121 176.776 174.600 0.092 0.000 1.022 123 S CA 1.285 59.525 58.200 0.068 0.000 0.983 123 S CB -0.408 62.839 63.200 0.078 0.000 0.803 123 S HN 0.265 nan 8.310 nan 0.000 0.480 124 A N 1.684 124.558 122.820 0.090 0.000 1.873 124 A HA 0.086 4.406 4.320 0.000 0.000 0.215 124 A C 2.436 180.086 177.584 0.110 0.000 1.186 124 A CA 1.563 53.664 52.037 0.107 0.000 0.616 124 A CB -1.154 17.893 19.000 0.079 0.000 0.823 124 A HN 0.434 nan 8.150 nan 0.000 0.442 125 V N 0.682 120.646 119.914 0.083 0.000 2.287 125 V HA -0.264 3.856 4.120 0.000 0.000 0.248 125 V C 2.464 178.615 176.094 0.094 0.000 1.053 125 V CA 2.420 64.767 62.300 0.080 0.000 1.027 125 V CB -0.760 31.098 31.823 0.058 0.000 0.646 125 V HN 0.622 nan 8.190 nan 0.000 0.447 126 D N 0.000 120.449 120.400 0.081 0.000 2.092 126 D HA -0.195 4.445 4.640 0.000 0.000 0.193 126 D C 2.227 178.590 176.300 0.106 0.000 0.994 126 D CA 1.757 55.800 54.000 0.072 0.000 0.828 126 D CB -0.058 40.771 40.800 0.048 0.000 0.963 126 D HN 0.573 nan 8.370 nan 0.000 0.450 127 E N -0.166 120.122 120.200 0.147 0.000 2.110 127 E HA -0.118 4.232 4.350 0.000 0.000 0.193 127 E C 2.428 179.264 176.600 0.392 0.000 0.988 127 E CA 0.509 57.068 56.400 0.265 0.000 0.804 127 E CB 0.015 29.893 29.700 0.297 0.000 0.745 127 E HN 0.397 nan 8.360 nan 0.000 0.458 128 I N 1.085 121.840 120.570 0.309 0.000 2.286 128 I HA -0.253 3.917 4.170 0.000 0.000 0.248 128 I C 2.565 178.897 176.117 0.360 0.000 1.115 128 I CA 1.244 62.758 61.300 0.357 0.000 1.392 128 I CB -0.379 37.739 38.000 0.196 0.000 1.065 128 I HN 0.150 nan 8.210 nan 0.000 0.418 129 S N 0.742 116.573 115.700 0.218 0.000 2.453 129 S HA -0.033 4.437 4.470 0.000 0.000 0.231 129 S C 1.866 176.530 174.600 0.107 0.000 1.005 129 S CA 0.549 58.843 58.200 0.157 0.000 0.949 129 S CB -0.494 62.761 63.200 0.093 0.000 0.774 129 S HN 0.413 nan 8.310 nan 0.000 0.510 130 I N -0.676 119.937 120.570 0.071 0.000 2.277 130 I HA 0.002 4.172 4.170 0.000 0.000 0.243 130 I C 1.997 177.958 176.117 -0.260 0.000 1.094 130 I CA 1.071 62.278 61.300 -0.154 0.000 1.393 130 I CB -0.289 37.523 38.000 -0.312 0.000 1.078 130 I HN 0.352 nan 8.210 nan 0.000 0.417 131 W N -0.211 121.100 121.300 0.018 0.000 2.905 131 W HA 0.072 4.732 4.660 0.000 0.000 0.251 131 W C 0.256 176.488 176.519 -0.479 0.000 1.305 131 W CA 0.053 57.290 57.345 -0.180 0.000 1.465 131 W CB 0.132 29.517 29.460 -0.126 0.000 1.122 131 W HN -0.080 nan 8.180 nan 0.000 0.659 132 F N 0.917 121.028 119.950 0.268 0.000 2.664 132 F HA 0.265 4.792 4.527 0.000 0.000 0.353 132 F C -1.827 174.040 175.800 0.113 0.000 1.498 132 F CA -1.940 56.175 58.000 0.191 0.000 1.109 132 F CB -0.391 38.714 39.000 0.176 0.000 1.728 132 F HN -0.336 nan 8.300 nan 0.000 0.580 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.167 63.100 0.112 0.000 0.800 133 P CB 0.000 31.731 31.700 0.052 0.000 0.726