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 3evm_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI GENLIHASDS EDSAVDEISI WFPE 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 0.000 176.906 176.870 0.061 0.000 1.165 1 L CA 0.000 54.875 54.840 0.059 0.000 0.813 1 L CB 0.000 42.088 42.059 0.048 0.000 0.961 2 Q N 3.122 122.969 119.800 0.078 0.000 2.484 2 Q HA 0.724 5.064 4.340 0.000 0.000 0.285 2 Q C -1.150 174.893 176.000 0.071 0.000 1.097 2 Q CA -1.090 54.752 55.803 0.065 0.000 0.802 2 Q CB 3.123 31.897 28.738 0.060 0.000 1.444 2 Q HN 0.475 nan 8.270 nan 0.000 0.429 3 R N 0.145 120.677 120.500 0.054 0.000 2.562 3 R HA 0.601 4.941 4.340 0.000 0.000 0.298 3 R C -0.908 175.420 176.300 0.046 0.000 0.961 3 R CA -0.424 55.706 56.100 0.050 0.000 0.881 3 R CB 2.252 32.571 30.300 0.031 0.000 1.159 3 R HN 0.451 nan 8.270 nan 0.000 0.450 4 T N 2.118 116.699 114.554 0.046 0.000 2.907 4 T HA 0.373 4.723 4.350 0.000 0.000 0.292 4 T C -1.361 173.392 174.700 0.088 0.000 1.043 4 T CA -0.703 61.428 62.100 0.052 0.000 1.003 4 T CB 1.153 70.019 68.868 -0.004 0.000 1.084 4 T HN 0.217 nan 8.240 nan 0.000 0.483 5 L N 5.294 126.595 121.223 0.130 0.000 2.272 5 L HA 0.694 5.034 4.340 0.000 0.000 0.289 5 L C -1.187 175.794 176.870 0.185 0.000 1.032 5 L CA -0.421 54.522 54.840 0.172 0.000 0.810 5 L CB 0.956 43.168 42.059 0.256 0.000 1.205 5 L HN 0.467 nan 8.230 nan 0.000 0.422 6 V N 6.488 126.484 119.914 0.137 0.000 2.555 6 V HA 0.478 4.598 4.120 0.000 0.000 0.302 6 V C 0.054 176.151 176.094 0.006 0.000 1.038 6 V CA -0.648 61.733 62.300 0.134 0.000 0.887 6 V CB 2.175 34.140 31.823 0.237 0.000 0.991 6 V HN 0.616 nan 8.190 nan 0.000 0.434 7 L N 5.286 126.499 121.223 -0.017 0.000 2.322 7 L HA 0.569 4.909 4.340 0.000 0.000 0.281 7 L C -0.646 176.209 176.870 -0.025 0.000 1.014 7 L CA -0.713 54.014 54.840 -0.188 0.000 0.815 7 L CB 1.776 43.574 42.059 -0.435 0.000 1.247 7 L HN 0.378 nan 8.230 nan 0.000 0.421 8 I N 3.273 123.849 120.570 0.010 0.000 2.352 8 I HA 0.242 4.412 4.170 0.000 0.000 0.290 8 I C 0.442 176.638 176.117 0.132 0.000 1.036 8 I CA -0.230 61.114 61.300 0.073 0.000 1.336 8 I CB 0.752 38.791 38.000 0.065 0.000 1.407 8 I HN 0.605 nan 8.210 nan 0.000 0.497 9 K N 7.486 127.957 120.400 0.119 0.000 2.098 9 K HA 0.306 4.626 4.320 0.000 0.000 0.244 9 K C -1.561 175.141 176.600 0.171 0.000 1.014 9 K CA -1.374 54.962 56.287 0.082 0.000 0.917 9 K CB 0.575 33.162 32.500 0.144 0.000 1.072 9 K HN 0.180 nan 8.250 nan 0.000 0.477 10 P HA -0.192 nan 4.420 nan 0.000 0.220 10 P C 0.418 177.855 177.300 0.228 0.000 1.148 10 P CA 1.260 64.374 63.100 0.023 0.000 0.803 10 P CB 0.092 31.593 31.700 -0.330 0.000 0.782 11 D N -0.125 120.466 120.400 0.318 0.000 2.178 11 D HA -0.138 4.502 4.640 0.000 0.000 0.201 11 D C 1.768 178.189 176.300 0.201 0.000 0.980 11 D CA 1.433 55.627 54.000 0.323 0.000 0.842 11 D CB -1.115 39.897 40.800 0.354 0.000 0.948 11 D HN 0.106 nan 8.370 nan 0.000 0.472 12 A N 0.135 123.052 122.820 0.162 0.000 1.933 12 A HA -0.069 4.251 4.320 0.000 0.000 0.218 12 A C 2.060 179.617 177.584 -0.046 0.000 1.175 12 A CA 0.996 53.041 52.037 0.013 0.000 0.628 12 A CB -1.022 17.923 19.000 -0.091 0.000 0.814 12 A HN 0.204 nan 8.150 nan 0.000 0.444 13 F N -0.290 119.702 119.950 0.069 0.000 2.113 13 F HA -0.074 4.453 4.527 0.000 0.000 0.297 13 F C 2.354 178.193 175.800 0.065 0.000 1.103 13 F CA 1.536 59.580 58.000 0.074 0.000 1.248 13 F CB -0.526 38.526 39.000 0.085 0.000 0.999 13 F HN 0.265 nan 8.300 nan 0.000 0.475 14 E N 0.799 121.156 120.200 0.262 0.000 2.130 14 E HA -0.196 4.154 4.350 0.000 0.000 0.196 14 E C 1.707 178.375 176.600 0.112 0.000 0.998 14 E CA 1.494 57.993 56.400 0.165 0.000 0.806 14 E CB -0.132 29.660 29.700 0.153 0.000 0.738 14 E HN 0.272 nan 8.360 nan 0.000 0.459 15 R N -0.778 119.778 120.500 0.093 0.000 2.393 15 R HA 0.245 4.585 4.340 0.000 0.000 0.244 15 R C -0.179 176.139 176.300 0.030 0.000 0.920 15 R CA 0.631 56.764 56.100 0.055 0.000 1.076 15 R CB 0.419 30.747 30.300 0.047 0.000 1.119 15 R HN -0.037 nan 8.270 nan 0.000 0.524 16 S N 0.721 116.436 115.700 0.026 0.000 3.706 16 S HA -0.135 4.335 4.470 0.000 0.000 0.363 16 S C 0.357 174.934 174.600 -0.038 0.000 0.999 16 S CA 0.452 58.648 58.200 -0.006 0.000 1.143 16 S CB -1.361 61.846 63.200 0.012 0.000 0.902 16 S HN 0.406 nan 8.310 nan 0.000 0.476 17 L N -0.491 120.691 121.223 -0.067 0.000 2.910 17 L HA 0.180 4.520 4.340 0.000 0.000 0.252 17 L C 1.818 178.620 176.870 -0.112 0.000 1.195 17 L CA -0.111 54.690 54.840 -0.065 0.000 1.003 17 L CB 0.259 42.297 42.059 -0.035 0.000 1.328 17 L HN 0.325 nan 8.230 nan 0.000 0.540 18 V N 0.691 120.485 119.914 -0.199 0.000 2.233 18 V HA -0.322 3.798 4.120 0.000 0.000 0.247 18 V C 2.734 178.757 176.094 -0.120 0.000 1.050 18 V CA 2.279 64.422 62.300 -0.263 0.000 1.010 18 V CB -0.655 30.900 31.823 -0.447 0.000 0.637 18 V HN 0.568 nan 8.190 nan 0.000 0.444 19 A N -0.047 122.723 122.820 -0.082 0.000 1.933 19 A HA -0.265 4.055 4.320 0.000 0.000 0.218 19 A C 2.181 179.752 177.584 -0.021 0.000 1.175 19 A CA 2.082 54.098 52.037 -0.034 0.000 0.628 19 A CB -0.556 18.430 19.000 -0.024 0.000 0.814 19 A HN 0.623 nan 8.150 nan 0.000 0.444 20 E N 0.427 120.609 120.200 -0.030 0.000 2.058 20 E HA -0.179 4.171 4.350 0.000 0.000 0.194 20 E C 1.633 178.224 176.600 -0.015 0.000 0.997 20 E CA 1.839 58.228 56.400 -0.019 0.000 0.801 20 E CB -0.415 29.273 29.700 -0.021 0.000 0.746 20 E HN 0.645 nan 8.360 nan 0.000 0.450 21 I N -0.245 120.312 120.570 -0.021 0.000 2.193 21 I HA -0.232 3.938 4.170 0.000 0.000 0.240 21 I C 2.599 178.719 176.117 0.004 0.000 1.084 21 I CA 1.206 62.498 61.300 -0.012 0.000 1.365 21 I CB -0.278 37.713 38.000 -0.015 0.000 1.064 21 I HN 0.171 nan 8.210 nan 0.000 0.410 22 M N 0.387 120.002 119.600 0.026 0.000 2.149 22 M HA -0.154 4.326 4.480 0.000 0.000 0.261 22 M C 2.356 178.688 176.300 0.054 0.000 1.064 22 M CA 2.036 57.385 55.300 0.080 0.000 1.102 22 M CB -0.868 31.793 32.600 0.102 0.000 1.369 22 M HN 0.411 nan 8.290 nan 0.000 0.408 23 G N 0.126 108.942 108.800 0.028 0.000 2.422 23 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 23 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 23 G C 1.612 176.518 174.900 0.010 0.000 1.146 23 G CA 0.663 45.775 45.100 0.020 0.000 0.769 23 G HN 0.400 nan 8.290 nan 0.000 0.547 24 R N -0.246 120.253 120.500 -0.002 0.000 2.096 24 R HA 0.085 4.425 4.340 0.000 0.000 0.235 24 R C 2.506 178.801 176.300 -0.009 0.000 1.127 24 R CA 1.020 57.116 56.100 -0.007 0.000 0.968 24 R CB -0.291 30.001 30.300 -0.014 0.000 0.861 24 R HN 0.403 nan 8.270 nan 0.000 0.440 25 I N 0.198 120.741 120.570 -0.045 0.000 2.333 25 I HA -0.189 3.981 4.170 0.000 0.000 0.246 25 I C 2.501 178.625 176.117 0.011 0.000 1.106 25 I CA 1.019 62.264 61.300 -0.092 0.000 1.411 25 I CB -0.257 37.474 38.000 -0.449 0.000 1.082 25 I HN 0.225 nan 8.210 nan 0.000 0.420 26 E N 1.741 121.955 120.200 0.024 0.000 2.085 26 E HA -0.264 4.086 4.350 0.000 0.000 0.194 26 E C 2.032 178.647 176.600 0.025 0.000 0.994 26 E CA 1.396 57.834 56.400 0.063 0.000 0.801 26 E CB 0.101 29.846 29.700 0.075 0.000 0.743 26 E HN 0.367 nan 8.360 nan 0.000 0.453 27 K N 0.101 120.507 120.400 0.011 0.000 2.283 27 K HA -0.140 4.180 4.320 0.000 0.000 0.202 27 K C 1.886 178.465 176.600 -0.034 0.000 1.048 27 K CA 0.968 57.250 56.287 -0.009 0.000 0.948 27 K CB 0.045 32.541 32.500 -0.006 0.000 0.742 27 K HN -0.110 nan 8.250 nan 0.000 0.458 28 K N 0.610 120.992 120.400 -0.031 0.000 2.444 28 K HA -0.018 4.302 4.320 0.000 0.000 0.193 28 K C 0.024 176.444 176.600 -0.300 0.000 1.024 28 K CA 0.364 56.591 56.287 -0.100 0.000 1.077 28 K CB 0.187 32.706 32.500 0.033 0.000 0.833 28 K HN -0.017 nan 8.250 nan 0.000 0.517 29 N N -1.142 117.437 118.700 -0.202 0.000 2.937 29 N HA -0.179 4.561 4.740 0.000 0.000 0.248 29 N C -1.305 174.027 175.510 -0.295 0.000 1.069 29 N CA 0.488 53.402 53.050 -0.225 0.000 0.822 29 N CB -1.821 36.520 38.487 -0.242 0.000 1.122 29 N HN 0.173 nan 8.380 nan 0.000 0.554 30 F N 0.979 120.910 119.950 -0.031 0.000 2.399 30 F HA 0.380 4.907 4.527 -0.000 0.000 0.342 30 F C 1.264 177.135 175.800 0.119 0.000 1.106 30 F CA -0.083 57.922 58.000 0.009 0.000 1.196 30 F CB 0.704 39.637 39.000 -0.112 0.000 1.163 30 F HN -0.325 nan 8.300 nan 0.000 0.547 31 K N 3.702 124.320 120.400 0.362 0.000 2.182 31 K HA 0.440 4.760 4.320 0.000 0.000 0.262 31 K C -0.435 176.323 176.600 0.265 0.000 0.957 31 K CA -0.516 55.921 56.287 0.250 0.000 0.842 31 K CB 1.760 34.342 32.500 0.137 0.000 1.099 31 K HN 0.541 nan 8.250 nan 0.000 0.438 32 I N 2.756 123.416 120.570 0.149 0.000 2.533 32 I HA -0.071 4.099 4.170 0.000 0.000 0.284 32 I C 1.353 177.430 176.117 -0.066 0.000 1.109 32 I CA -0.055 61.205 61.300 -0.067 0.000 1.412 32 I CB 0.639 38.584 38.000 -0.090 0.000 1.396 32 I HN 0.272 nan 8.210 nan 0.000 0.543 33 V N 4.486 124.321 119.914 -0.133 0.000 2.922 33 V HA 0.080 4.200 4.120 0.000 0.000 0.242 33 V C 0.548 176.531 176.094 -0.185 0.000 1.094 33 V CA 0.963 63.191 62.300 -0.121 0.000 1.106 33 V CB 0.479 32.235 31.823 -0.110 0.000 0.799 33 V HN 0.817 nan 8.190 nan 0.000 0.474 34 S N -0.382 115.135 115.700 -0.304 0.000 2.570 34 S HA 0.778 5.248 4.470 0.000 0.000 0.270 34 S C -0.836 173.610 174.600 -0.258 0.000 1.149 34 S CA -0.444 57.543 58.200 -0.354 0.000 0.837 34 S CB 2.729 65.456 63.200 -0.789 0.000 1.124 34 S HN 0.237 nan 8.310 nan 0.000 0.465 35 M N 1.743 121.369 119.600 0.043 0.000 2.365 35 M HA 0.501 4.981 4.480 0.000 0.000 0.288 35 M C -2.446 174.061 176.300 0.345 0.000 1.152 35 M CA -0.312 55.122 55.300 0.224 0.000 0.948 35 M CB 1.709 34.350 32.600 0.068 0.000 1.729 35 M HN 0.509 nan 8.290 nan 0.000 0.487 36 K N 3.639 124.254 120.400 0.357 0.000 2.443 36 K HA 0.441 4.761 4.320 0.000 0.000 0.252 36 K C -2.039 174.611 176.600 0.084 0.000 0.933 36 K CA -0.401 55.946 56.287 0.100 0.000 0.792 36 K CB 2.249 34.689 32.500 -0.101 0.000 1.185 36 K HN 0.714 nan 8.250 nan 0.000 0.425 37 F N 3.097 122.956 119.950 -0.152 0.000 2.410 37 F HA 0.410 4.937 4.527 -0.000 0.000 0.349 37 F C -1.184 174.475 175.800 -0.236 0.000 1.117 37 F CA -0.523 57.440 58.000 -0.061 0.000 1.104 37 F CB 0.646 39.638 39.000 -0.013 0.000 1.122 37 F HN 0.390 nan 8.300 nan 0.000 0.483 38 W N 5.600 126.360 121.300 -0.901 0.000 2.362 38 W HA 0.328 4.988 4.660 -0.000 0.000 0.316 38 W C 1.115 177.025 176.519 -1.015 0.000 1.024 38 W CA -0.559 56.378 57.345 -0.680 0.000 1.270 38 W CB 1.530 30.794 29.460 -0.326 0.000 1.273 38 W HN 0.650 nan 8.180 nan 0.000 0.424 39 S N 1.909 117.288 115.700 -0.536 0.000 2.383 39 S HA -0.143 4.327 4.470 0.000 0.000 0.229 39 S C 0.359 174.817 174.600 -0.236 0.000 1.030 39 S CA 0.997 58.993 58.200 -0.338 0.000 1.002 39 S CB -0.278 62.895 63.200 -0.046 0.000 0.829 39 S HN 0.516 nan 8.310 nan 0.000 0.467 40 K N 0.005 120.332 120.400 -0.122 0.000 2.589 40 K HA 0.706 5.026 4.320 0.000 0.000 0.253 40 K C -1.093 175.504 176.600 -0.006 0.000 0.974 40 K CA -0.608 55.621 56.287 -0.097 0.000 0.835 40 K CB 1.412 33.865 32.500 -0.078 0.000 1.272 40 K HN 0.110 nan 8.250 nan 0.000 0.444 41 A N 3.702 126.480 122.820 -0.070 0.000 2.425 41 A HA 0.434 4.754 4.320 0.000 0.000 0.249 41 A C -2.217 175.278 177.584 -0.149 0.000 1.084 41 A CA -1.153 50.792 52.037 -0.154 0.000 0.781 41 A CB -0.448 18.337 19.000 -0.358 0.000 1.019 41 A HN 0.579 nan 8.150 nan 0.000 0.490 42 P HA 0.140 nan 4.420 nan 0.000 0.271 42 P C 0.792 177.990 177.300 -0.171 0.000 1.216 42 P CA -0.289 62.734 63.100 -0.128 0.000 0.771 42 P CB 0.553 32.185 31.700 -0.113 0.000 0.864 43 R N 3.855 124.285 120.500 -0.117 0.000 2.139 43 R HA -0.239 4.101 4.340 0.000 0.000 0.243 43 R C 1.800 178.037 176.300 -0.105 0.000 1.145 43 R CA 1.560 57.596 56.100 -0.106 0.000 0.976 43 R CB -0.363 29.894 30.300 -0.071 0.000 0.866 43 R HN 0.498 nan 8.270 nan 0.000 0.449 44 N N 0.420 119.055 118.700 -0.107 0.000 2.188 44 N HA -0.178 4.562 4.740 0.000 0.000 0.184 44 N C 1.782 177.193 175.510 -0.164 0.000 1.018 44 N CA 0.974 53.966 53.050 -0.096 0.000 0.858 44 N CB 0.024 38.461 38.487 -0.084 0.000 0.989 44 N HN 0.188 nan 8.380 nan 0.000 0.426 45 L N 1.446 122.494 121.223 -0.292 0.000 2.046 45 L HA -0.112 4.228 4.340 0.000 0.000 0.208 45 L C 2.255 178.872 176.870 -0.422 0.000 1.077 45 L CA 0.996 55.529 54.840 -0.511 0.000 0.747 45 L CB -0.478 41.058 42.059 -0.871 0.000 0.896 45 L HN 0.176 nan 8.230 nan 0.000 0.432 46 I N -0.424 119.978 120.570 -0.279 0.000 2.179 46 I HA -0.282 3.888 4.170 0.000 0.000 0.242 46 I C 2.442 178.601 176.117 0.069 0.000 1.088 46 I CA 1.412 62.660 61.300 -0.086 0.000 1.357 46 I CB -1.267 36.701 38.000 -0.053 0.000 1.051 46 I HN 0.405 nan 8.210 nan 0.000 0.409 47 E N 0.151 120.388 120.200 0.063 0.000 2.118 47 E HA -0.243 4.107 4.350 0.000 0.000 0.195 47 E C 2.164 178.902 176.600 0.230 0.000 0.992 47 E CA 0.909 57.461 56.400 0.254 0.000 0.804 47 E CB -0.038 29.802 29.700 0.234 0.000 0.741 47 E HN 0.489 nan 8.360 nan 0.000 0.458 48 Q N -0.212 119.620 119.800 0.054 0.000 2.083 48 Q HA -0.158 4.182 4.340 0.000 0.000 0.198 48 Q C 2.016 178.025 176.000 0.014 0.000 0.969 48 Q CA 1.432 57.237 55.803 0.004 0.000 0.838 48 Q CB -0.553 28.125 28.738 -0.100 0.000 0.900 48 Q HN 0.468 nan 8.270 nan 0.000 0.436 49 H N -0.622 118.363 119.070 -0.141 0.000 2.352 49 H HA -0.140 4.416 4.556 0.000 0.000 0.299 49 H C 0.493 175.726 175.328 -0.158 0.000 1.097 49 H CA 1.642 57.569 56.048 -0.201 0.000 1.311 49 H CB -0.042 29.541 29.762 -0.297 0.000 1.377 49 H HN 0.237 nan 8.280 nan 0.000 0.504 50 Y N 0.931 121.384 120.300 0.255 0.000 2.683 50 Y HA 0.087 4.637 4.550 0.000 0.000 0.297 50 Y C 1.714 177.863 175.900 0.414 0.000 1.147 50 Y CA -0.432 57.886 58.100 0.363 0.000 1.274 50 Y CB 0.247 38.940 38.460 0.388 0.000 1.143 50 Y HN 0.333 nan 8.280 nan 0.000 0.527 51 K N -0.068 120.522 120.400 0.316 0.000 2.152 51 K HA -0.238 4.082 4.320 0.000 0.000 0.206 51 K C 0.973 177.607 176.600 0.057 0.000 1.048 51 K CA 1.959 58.335 56.287 0.147 0.000 0.933 51 K CB -0.188 32.346 32.500 0.057 0.000 0.721 51 K HN 0.384 nan 8.250 nan 0.000 0.447 52 E N 0.274 120.534 120.200 0.100 0.000 2.409 52 E HA -0.099 4.251 4.350 0.000 0.000 0.198 52 E C 1.099 177.594 176.600 -0.176 0.000 1.024 52 E CA 0.659 57.023 56.400 -0.059 0.000 0.861 52 E CB 0.047 29.687 29.700 -0.100 0.000 0.788 52 E HN 0.508 nan 8.360 nan 0.000 0.521 53 H N -1.228 117.881 119.070 0.065 0.000 2.594 53 H HA 0.122 4.678 4.556 0.000 0.000 0.279 53 H C 1.928 177.076 175.328 -0.299 0.000 1.042 53 H CA 0.637 56.703 56.048 0.029 0.000 1.177 53 H CB 0.619 30.568 29.762 0.311 0.000 1.524 53 H HN 0.148 nan 8.280 nan 0.000 0.537 54 S N 0.850 116.228 115.700 -0.537 0.000 2.419 54 S HA -0.140 4.330 4.470 0.000 0.000 0.235 54 S C 1.384 175.568 174.600 -0.694 0.000 1.019 54 S CA 1.070 58.515 58.200 -1.259 0.000 0.982 54 S CB 0.070 62.764 63.200 -0.842 0.000 0.789 54 S HN 0.252 nan 8.310 nan 0.000 0.490 55 E N 0.993 120.973 120.200 -0.368 0.000 2.463 55 E HA 0.233 4.583 4.350 0.000 0.000 0.193 55 E C 0.028 176.509 176.600 -0.199 0.000 1.041 55 E CA 0.074 56.336 56.400 -0.230 0.000 0.879 55 E CB -0.104 29.498 29.700 -0.163 0.000 0.997 55 E HN 0.614 nan 8.360 nan 0.000 0.478 56 Q N 0.439 120.076 119.800 -0.272 0.000 2.299 56 Q HA 0.125 4.465 4.340 0.000 0.000 0.246 56 Q C 1.374 177.175 176.000 -0.332 0.000 0.935 56 Q CA -0.002 55.563 55.803 -0.396 0.000 0.887 56 Q CB 1.405 29.602 28.738 -0.902 0.000 1.223 56 Q HN 0.110 nan 8.270 nan 0.000 0.439 57 S N 1.211 116.780 115.700 -0.218 0.000 2.419 57 S HA -0.196 4.274 4.470 0.000 0.000 0.233 57 S C 1.476 176.072 174.600 -0.007 0.000 1.016 57 S CA 1.463 59.625 58.200 -0.063 0.000 0.974 57 S CB -0.472 62.735 63.200 0.011 0.000 0.786 57 S HN 0.680 nan 8.310 nan 0.000 0.492 58 Y N -0.844 119.507 120.300 0.085 0.000 2.529 58 Y HA 0.386 4.936 4.550 0.000 0.000 0.290 58 Y C 1.683 177.626 175.900 0.072 0.000 1.177 58 Y CA -1.010 57.120 58.100 0.050 0.000 1.305 58 Y CB -1.007 37.456 38.460 0.006 0.000 1.047 58 Y HN 0.228 nan 8.280 nan 0.000 0.522 59 F N 1.987 121.843 119.950 -0.156 0.000 2.065 59 F HA -0.296 4.231 4.527 0.000 0.000 0.298 59 F C 2.435 178.255 175.800 0.034 0.000 1.112 59 F CA 2.251 60.219 58.000 -0.053 0.000 1.212 59 F CB -0.356 38.591 39.000 -0.088 0.000 0.975 59 F HN 0.220 nan 8.300 nan 0.000 0.476 60 N N 0.040 118.744 118.700 0.006 0.000 2.142 60 N HA -0.195 4.545 4.740 0.000 0.000 0.186 60 N C 1.366 176.828 175.510 -0.079 0.000 1.023 60 N CA 1.556 54.550 53.050 -0.093 0.000 0.852 60 N CB -0.239 38.262 38.487 0.023 0.000 0.998 60 N HN 0.306 nan 8.380 nan 0.000 0.424 61 D N 1.125 121.524 120.400 -0.001 0.000 2.123 61 D HA -0.154 4.486 4.640 0.000 0.000 0.196 61 D C 1.988 178.302 176.300 0.024 0.000 0.992 61 D CA 0.466 54.478 54.000 0.020 0.000 0.833 61 D CB -0.341 40.484 40.800 0.042 0.000 0.954 61 D HN 0.244 nan 8.370 nan 0.000 0.455 62 L N 0.534 121.756 121.223 -0.001 0.000 2.017 62 L HA -0.156 4.184 4.340 0.000 0.000 0.208 62 L C 2.168 179.010 176.870 -0.046 0.000 1.073 62 L CA 1.645 56.472 54.840 -0.022 0.000 0.745 62 L CB -0.591 41.401 42.059 -0.111 0.000 0.894 62 L HN 0.044 nan 8.230 nan 0.000 0.432 63 C N -0.080 119.094 119.300 -0.212 0.000 2.429 63 C HA -0.119 4.341 4.460 0.000 0.000 0.277 63 C C 2.348 177.281 174.990 -0.095 0.000 1.262 63 C CA 0.681 59.581 59.018 -0.197 0.000 1.733 63 C CB -1.175 26.341 27.740 -0.374 0.000 2.010 63 C HN 0.589 nan 8.230 nan 0.000 0.483 64 D N 0.182 120.548 120.400 -0.057 0.000 2.123 64 D HA -0.141 4.499 4.640 0.000 0.000 0.196 64 D C 1.740 178.059 176.300 0.032 0.000 0.992 64 D CA 1.161 55.154 54.000 -0.013 0.000 0.833 64 D CB -0.563 40.245 40.800 0.013 0.000 0.954 64 D HN 0.598 nan 8.370 nan 0.000 0.455 65 F N 0.740 120.655 119.950 -0.059 0.000 2.146 65 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 65 F C 2.097 177.879 175.800 -0.031 0.000 1.096 65 F CA 1.036 59.012 58.000 -0.040 0.000 1.275 65 F CB -0.015 38.959 39.000 -0.043 0.000 1.008 65 F HN -0.195 nan 8.300 nan 0.000 0.480 66 M N 0.789 120.198 119.600 -0.318 0.000 2.460 66 M HA -0.027 4.453 4.480 0.000 0.000 0.263 66 M C 1.889 178.006 176.300 -0.306 0.000 1.071 66 M CA 1.130 56.188 55.300 -0.402 0.000 1.096 66 M CB -1.080 31.458 32.600 -0.104 0.000 1.408 66 M HN 0.309 nan 8.290 nan 0.000 0.463 67 V N -2.353 117.433 119.914 -0.213 0.000 3.542 67 V HA 0.152 4.272 4.120 0.000 0.000 0.296 67 V C 1.726 177.729 176.094 -0.151 0.000 1.364 67 V CA 0.750 62.950 62.300 -0.167 0.000 1.118 67 V CB -0.890 30.864 31.823 -0.115 0.000 0.972 67 V HN 0.413 nan 8.190 nan 0.000 0.430 68 S N -0.273 115.319 115.700 -0.180 0.000 2.562 68 S HA 0.540 5.010 4.470 0.000 0.000 0.221 68 S C 0.918 175.453 174.600 -0.109 0.000 0.975 68 S CA 0.593 58.730 58.200 -0.105 0.000 0.918 68 S CB -0.018 63.163 63.200 -0.031 0.000 0.772 68 S HN 1.288 nan 8.310 nan 0.000 0.531 69 G N 0.345 109.038 108.800 -0.179 0.000 2.489 69 G HA2 0.541 4.501 3.960 0.000 0.000 0.305 69 G HA3 0.541 4.501 3.960 0.000 0.000 0.305 69 G C -3.576 171.139 174.900 -0.309 0.000 1.311 69 G CA -1.101 43.891 45.100 -0.180 0.000 0.813 69 G HN 0.099 nan 8.290 nan 0.000 0.480 70 P HA 0.585 nan 4.420 nan 0.000 0.273 70 P C -0.548 176.324 177.300 -0.712 0.000 1.250 70 P CA -0.241 62.381 63.100 -0.798 0.000 0.793 70 P CB 0.933 31.858 31.700 -1.292 0.000 1.011 71 I N 0.457 120.720 120.570 -0.512 0.000 2.769 71 I HA 0.383 4.554 4.170 0.000 0.000 0.298 71 I C -0.512 175.640 176.117 0.059 0.000 1.128 71 I CA -0.767 60.450 61.300 -0.137 0.000 1.031 71 I CB 2.067 39.909 38.000 -0.262 0.000 1.235 71 I HN 0.107 nan 8.210 nan 0.000 0.423 72 I N 4.082 124.812 120.570 0.268 0.000 2.378 72 I HA 0.279 4.449 4.170 0.000 0.000 0.291 72 I C -0.074 176.088 176.117 0.074 0.000 0.992 72 I CA -0.288 61.183 61.300 0.285 0.000 1.154 72 I CB 1.869 40.090 38.000 0.369 0.000 1.315 72 I HN 0.534 nan 8.210 nan 0.000 0.448 73 S N 7.262 123.026 115.700 0.107 0.000 2.489 73 S HA 0.811 5.281 4.470 0.000 0.000 0.291 73 S C -0.597 174.143 174.600 0.234 0.000 1.151 73 S CA -0.663 57.510 58.200 -0.046 0.000 1.082 73 S CB 1.467 64.520 63.200 -0.244 0.000 1.019 73 S HN 0.457 nan 8.310 nan 0.000 0.492 74 I N 1.872 122.511 120.570 0.115 0.000 2.656 74 I HA 0.356 4.526 4.170 0.000 0.000 0.292 74 I C -1.179 174.841 176.117 -0.162 0.000 1.144 74 I CA -1.173 60.082 61.300 -0.075 0.000 1.038 74 I CB 2.411 40.202 38.000 -0.349 0.000 1.244 74 I HN 0.390 nan 8.210 nan 0.000 0.420 75 V N 5.952 125.669 119.914 -0.328 0.000 2.370 75 V HA 0.366 4.486 4.120 0.000 0.000 0.279 75 V C -0.807 175.116 176.094 -0.284 0.000 1.029 75 V CA -0.441 61.703 62.300 -0.261 0.000 0.870 75 V CB 0.950 32.567 31.823 -0.343 0.000 0.984 75 V HN 0.443 nan 8.190 nan 0.000 0.451 76 Y N 2.778 123.047 120.300 -0.052 0.000 2.420 76 Y HA 0.574 5.124 4.550 0.000 0.000 0.334 76 Y C 0.362 176.259 175.900 -0.005 0.000 1.094 76 Y CA -0.468 57.612 58.100 -0.033 0.000 1.126 76 Y CB 1.873 40.267 38.460 -0.111 0.000 1.217 76 Y HN 0.627 nan 8.280 nan 0.000 0.462 77 E N 1.501 121.861 120.200 0.266 0.000 2.266 77 E HA 0.737 5.087 4.350 0.000 0.000 0.268 77 E C -0.970 175.827 176.600 0.328 0.000 0.879 77 E CA -0.757 55.767 56.400 0.207 0.000 0.762 77 E CB 2.008 31.780 29.700 0.120 0.000 1.199 77 E HN 0.863 nan 8.360 nan 0.000 0.422 78 G N 1.404 110.379 108.800 0.292 0.000 2.340 78 G HA2 0.126 4.086 3.960 0.000 0.000 0.298 78 G HA3 0.126 4.086 3.960 0.000 0.000 0.298 78 G C -1.025 174.015 174.900 0.233 0.000 1.498 78 G CA -0.817 44.466 45.100 0.305 0.000 0.847 78 G HN 0.389 nan 8.290 nan 0.000 0.594 79 T N 1.957 116.593 114.554 0.136 0.000 2.867 79 T HA 0.300 4.650 4.350 0.000 0.000 0.297 79 T C 0.436 175.227 174.700 0.150 0.000 0.989 79 T CA 1.287 63.448 62.100 0.101 0.000 1.159 79 T CB 0.281 69.175 68.868 0.044 0.000 0.928 79 T HN 0.664 nan 8.240 nan 0.000 0.538 80 D N 1.207 121.677 120.400 0.116 0.000 2.811 80 D HA -0.255 4.385 4.640 0.000 0.000 0.231 80 D C 1.328 177.708 176.300 0.134 0.000 1.157 80 D CA 0.794 54.856 54.000 0.104 0.000 0.716 80 D CB -1.046 39.804 40.800 0.085 0.000 1.077 80 D HN 0.743 nan 8.370 nan 0.000 0.428 81 A N -0.089 122.828 122.820 0.162 0.000 1.948 81 A HA -0.201 4.119 4.320 0.000 0.000 0.220 81 A C 2.362 179.869 177.584 -0.128 0.000 1.177 81 A CA 1.555 53.608 52.037 0.026 0.000 0.636 81 A CB -0.315 18.677 19.000 -0.013 0.000 0.815 81 A HN 0.474 nan 8.150 nan 0.000 0.449 82 I N 0.349 120.896 120.570 -0.039 0.000 2.113 82 I HA -0.269 3.901 4.170 0.000 0.000 0.238 82 I C 2.977 179.065 176.117 -0.049 0.000 1.070 82 I CA 1.776 63.048 61.300 -0.046 0.000 1.332 82 I CB -0.394 37.603 38.000 -0.005 0.000 1.044 82 I HN 0.508 nan 8.210 nan 0.000 0.402 83 S N 0.693 116.386 115.700 -0.012 0.000 2.399 83 S HA -0.179 4.291 4.470 0.000 0.000 0.231 83 S C 1.956 176.552 174.600 -0.007 0.000 1.022 83 S CA 0.972 59.169 58.200 -0.005 0.000 0.983 83 S CB -0.392 62.818 63.200 0.015 0.000 0.803 83 S HN 0.362 nan 8.310 nan 0.000 0.480 84 K N 0.925 121.332 120.400 0.011 0.000 2.025 84 K HA 0.186 4.506 4.320 0.000 0.000 0.207 84 K C 2.075 178.655 176.600 -0.033 0.000 1.049 84 K CA 1.502 57.822 56.287 0.055 0.000 0.933 84 K CB -0.390 32.261 32.500 0.252 0.000 0.714 84 K HN 0.376 nan 8.250 nan 0.000 0.438 85 I N 1.003 121.456 120.570 -0.195 0.000 2.361 85 I HA -0.252 3.918 4.170 0.000 0.000 0.251 85 I C 2.318 178.352 176.117 -0.138 0.000 1.133 85 I CA 0.854 62.000 61.300 -0.257 0.000 1.413 85 I CB -0.113 37.624 38.000 -0.438 0.000 1.073 85 I HN 0.119 nan 8.210 nan 0.000 0.424 86 R N 0.809 121.248 120.500 -0.102 0.000 2.081 86 R HA -0.117 4.224 4.340 0.000 0.000 0.235 86 R C 2.318 178.592 176.300 -0.043 0.000 1.131 86 R CA 1.322 57.380 56.100 -0.069 0.000 0.960 86 R CB -0.584 29.686 30.300 -0.050 0.000 0.856 86 R HN 0.428 nan 8.270 nan 0.000 0.436 87 R N 0.358 120.841 120.500 -0.028 0.000 2.092 87 R HA 0.003 4.343 4.340 0.000 0.000 0.231 87 R C 2.474 178.766 176.300 -0.014 0.000 1.119 87 R CA 0.911 57.004 56.100 -0.012 0.000 0.970 87 R CB -0.328 29.974 30.300 0.004 0.000 0.864 87 R HN 0.175 nan 8.270 nan 0.000 0.440 88 L N 0.660 121.871 121.223 -0.020 0.000 2.046 88 L HA -0.214 4.126 4.340 0.000 0.000 0.208 88 L C 2.842 179.693 176.870 -0.031 0.000 1.077 88 L CA 1.348 56.175 54.840 -0.021 0.000 0.747 88 L CB -0.566 41.476 42.059 -0.029 0.000 0.896 88 L HN 0.309 nan 8.230 nan 0.000 0.432 89 Q N 0.480 120.253 119.800 -0.045 0.000 2.045 89 Q HA -0.079 4.261 4.340 0.000 0.000 0.206 89 Q C 0.850 176.836 176.000 -0.023 0.000 0.991 89 Q CA 1.255 57.035 55.803 -0.038 0.000 0.851 89 Q CB 0.026 28.734 28.738 -0.051 0.000 0.911 89 Q HN 0.480 nan 8.270 nan 0.000 0.418 90 G N 0.884 109.672 108.800 -0.020 0.000 2.699 90 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 90 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 90 G C -0.918 173.975 174.900 -0.012 0.000 1.301 90 G CA -0.203 44.889 45.100 -0.013 0.000 0.816 90 G HN 0.525 nan 8.290 nan 0.000 0.595 91 N N -0.343 118.352 118.700 -0.009 0.000 2.416 91 N HA 0.135 4.875 4.740 0.000 0.000 0.246 91 N C 1.953 177.457 175.510 -0.011 0.000 1.260 91 N CA 0.702 53.748 53.050 -0.007 0.000 0.897 91 N CB 0.531 39.015 38.487 -0.005 0.000 1.110 91 N HN 0.623 nan 8.380 nan 0.000 0.439 92 T N 0.707 115.255 114.554 -0.010 0.000 2.788 92 T HA -0.149 4.201 4.350 0.000 0.000 0.268 92 T C 0.924 175.600 174.700 -0.040 0.000 1.044 92 T CA 0.818 62.904 62.100 -0.024 0.000 1.139 92 T CB -0.239 68.613 68.868 -0.027 0.000 0.867 92 T HN 0.492 nan 8.240 nan 0.000 0.454 93 N N 1.926 120.608 118.700 -0.031 0.000 2.444 93 N HA 0.133 4.873 4.740 0.000 0.000 0.271 93 N C -2.264 173.228 175.510 -0.029 0.000 1.069 93 N CA -2.181 50.848 53.050 -0.035 0.000 0.965 93 N CB 1.794 40.266 38.487 -0.024 0.000 1.092 93 N HN -0.054 nan 8.380 nan 0.000 0.476 94 P HA -0.027 nan 4.420 nan 0.000 0.225 94 P C 1.056 178.343 177.300 -0.021 0.000 1.148 94 P CA 0.921 64.004 63.100 -0.029 0.000 0.779 94 P CB 0.314 31.993 31.700 -0.036 0.000 0.780 95 L N -2.248 118.964 121.223 -0.020 0.000 2.554 95 L HA 0.125 4.465 4.340 0.000 0.000 0.226 95 L C 1.930 178.793 176.870 -0.011 0.000 1.137 95 L CA 0.723 55.555 54.840 -0.014 0.000 0.863 95 L CB -0.399 41.652 42.059 -0.013 0.000 0.985 95 L HN -0.013 nan 8.230 nan 0.000 0.451 96 A N -1.089 121.724 122.820 -0.012 0.000 2.141 96 A HA 0.137 4.457 4.320 0.000 0.000 0.201 96 A C 1.120 178.699 177.584 -0.008 0.000 1.344 96 A CA 0.141 52.173 52.037 -0.008 0.000 0.971 96 A CB 0.146 19.142 19.000 -0.006 0.000 1.035 96 A HN 0.272 nan 8.150 nan 0.000 0.480 97 S N 0.951 116.644 115.700 -0.011 0.000 2.533 97 S HA 0.564 5.034 4.470 0.000 0.000 0.282 97 S C 0.289 174.883 174.600 -0.009 0.000 1.304 97 S CA 0.004 58.198 58.200 -0.010 0.000 1.063 97 S CB 0.904 64.096 63.200 -0.013 0.000 0.881 97 S HN 1.113 nan 8.310 nan 0.000 0.493 98 A N 4.316 127.132 122.820 -0.007 0.000 2.363 98 A HA 0.632 4.952 4.320 0.000 0.000 0.270 98 A C -2.414 175.166 177.584 -0.006 0.000 1.121 98 A CA -2.034 49.999 52.037 -0.006 0.000 0.800 98 A CB -0.405 18.592 19.000 -0.004 0.000 1.052 98 A HN 0.674 nan 8.150 nan 0.000 0.493 99 P HA 0.250 nan 4.420 nan 0.000 0.264 99 P C 1.104 178.401 177.300 -0.005 0.000 1.183 99 P CA 1.914 65.011 63.100 -0.005 0.000 0.763 99 P CB 0.715 32.412 31.700 -0.005 0.000 0.807 100 G N 1.295 110.092 108.800 -0.005 0.000 2.279 100 G HA2 -0.209 3.751 3.960 0.000 0.000 0.223 100 G HA3 -0.209 3.751 3.960 0.000 0.000 0.223 100 G C 0.404 175.301 174.900 -0.005 0.000 1.015 100 G CA 0.244 45.342 45.100 -0.005 0.000 0.621 100 G HN 0.817 nan 8.290 nan 0.000 0.506 101 T N -0.638 113.912 114.554 -0.006 0.000 2.847 101 T HA 0.714 5.064 4.350 0.000 0.000 0.279 101 T C 1.753 176.447 174.700 -0.010 0.000 0.984 101 T CA -0.053 62.042 62.100 -0.009 0.000 0.988 101 T CB 1.548 70.410 68.868 -0.010 0.000 1.040 101 T HN 0.257 nan 8.240 nan 0.000 0.528 102 I N 0.526 121.089 120.570 -0.012 0.000 2.113 102 I HA -0.134 4.036 4.170 0.000 0.000 0.238 102 I C 3.137 179.250 176.117 -0.007 0.000 1.070 102 I CA 1.327 62.620 61.300 -0.011 0.000 1.332 102 I CB -0.351 37.641 38.000 -0.013 0.000 1.044 102 I HN 0.667 nan 8.210 nan 0.000 0.402 103 R N 0.636 121.132 120.500 -0.008 0.000 2.081 103 R HA -0.113 4.227 4.340 0.000 0.000 0.235 103 R C 2.418 178.711 176.300 -0.010 0.000 1.131 103 R CA 1.445 57.540 56.100 -0.008 0.000 0.960 103 R CB -0.768 29.526 30.300 -0.010 0.000 0.856 103 R HN 0.482 nan 8.270 nan 0.000 0.436 104 G N 0.900 109.694 108.800 -0.010 0.000 2.422 104 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 104 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 104 G C 0.823 175.718 174.900 -0.009 0.000 1.146 104 G CA 1.016 46.111 45.100 -0.010 0.000 0.769 104 G HN 0.229 nan 8.290 nan 0.000 0.547 105 D N -0.279 120.116 120.400 -0.008 0.000 2.271 105 D HA 0.104 4.744 4.640 0.000 0.000 0.206 105 D C 2.355 178.651 176.300 -0.007 0.000 0.967 105 D CA 0.471 54.467 54.000 -0.007 0.000 0.867 105 D CB 0.324 41.120 40.800 -0.006 0.000 0.960 105 D HN 0.358 nan 8.370 nan 0.000 0.509 106 L N -0.631 120.588 121.223 -0.006 0.000 2.803 106 L HA 0.374 4.714 4.340 0.000 0.000 0.246 106 L C 0.686 177.553 176.870 -0.005 0.000 1.100 106 L CA -0.107 54.730 54.840 -0.004 0.000 0.919 106 L CB 0.575 42.632 42.059 -0.003 0.000 1.285 106 L HN -0.185 nan 8.230 nan 0.000 0.522 107 A N 0.105 122.920 122.820 -0.008 0.000 2.312 107 A HA 0.534 4.854 4.320 0.000 0.000 0.326 107 A C -0.023 177.546 177.584 -0.024 0.000 1.172 107 A CA -0.188 51.840 52.037 -0.015 0.000 0.821 107 A CB 0.851 19.842 19.000 -0.014 0.000 1.166 107 A HN 0.129 nan 8.150 nan 0.000 0.493 108 N N -0.004 118.676 118.700 -0.033 0.000 2.240 108 N HA 0.176 4.916 4.740 0.000 0.000 0.240 108 N C -1.283 174.195 175.510 -0.053 0.000 1.277 108 N CA 0.053 53.081 53.050 -0.036 0.000 0.873 108 N CB 0.482 38.953 38.487 -0.027 0.000 1.222 108 N HN 0.790 nan 8.380 nan 0.000 0.507 109 D N -1.125 119.232 120.400 -0.072 0.000 2.756 109 D HA 0.251 4.891 4.640 0.000 0.000 0.226 109 D C 0.435 176.665 176.300 -0.117 0.000 1.186 109 D CA -0.591 53.349 54.000 -0.100 0.000 0.845 109 D CB 1.470 42.191 40.800 -0.133 0.000 1.610 109 D HN -0.048 nan 8.370 nan 0.000 0.465 110 I N 1.987 122.481 120.570 -0.126 0.000 2.676 110 I HA 0.136 4.306 4.170 0.000 0.000 0.259 110 I C 1.485 177.482 176.117 -0.199 0.000 1.194 110 I CA 1.309 62.525 61.300 -0.140 0.000 1.473 110 I CB 0.144 38.063 38.000 -0.135 0.000 1.096 110 I HN 0.544 nan 8.210 nan 0.000 0.443 111 G N -0.385 108.267 108.800 -0.247 0.000 2.570 111 G HA2 0.001 3.961 3.960 0.000 0.000 0.209 111 G HA3 0.001 3.961 3.960 0.000 0.000 0.209 111 G C 0.470 175.095 174.900 -0.459 0.000 1.168 111 G CA -0.254 44.641 45.100 -0.342 0.000 0.831 111 G HN 0.374 nan 8.290 nan 0.000 0.564 112 E N 1.851 121.736 120.200 -0.526 0.000 1.802 112 E HA 0.122 4.473 4.350 0.000 0.000 0.265 112 E C -0.265 176.239 176.600 -0.160 0.000 1.168 112 E CA -0.219 55.873 56.400 -0.512 0.000 1.033 112 E CB 0.133 29.565 29.700 -0.447 0.000 1.095 112 E HN 0.564 nan 8.360 nan 0.000 0.436 113 N N 3.206 121.877 118.700 -0.048 0.000 2.291 113 N HA 0.106 4.846 4.740 0.000 0.000 0.244 113 N C 0.581 176.131 175.510 0.067 0.000 1.216 113 N CA -0.324 52.726 53.050 0.000 0.000 0.879 113 N CB 0.126 38.601 38.487 -0.020 0.000 1.167 113 N HN 0.425 nan 8.380 nan 0.000 0.515 114 L N -1.793 119.507 121.223 0.127 0.000 4.596 114 L HA -0.280 4.060 4.340 0.000 0.000 0.380 114 L C 0.017 176.956 176.870 0.115 0.000 0.745 114 L CA 1.746 56.659 54.840 0.122 0.000 2.543 114 L CB -1.089 41.005 42.059 0.060 0.000 0.940 114 L HN 0.495 nan 8.230 nan 0.000 0.663 115 I N -1.371 119.266 120.570 0.112 0.000 2.722 115 I HA 0.420 4.590 4.170 0.000 0.000 0.292 115 I C -0.602 175.597 176.117 0.137 0.000 1.267 115 I CA -0.680 60.679 61.300 0.098 0.000 1.036 115 I CB 1.850 39.877 38.000 0.046 0.000 1.281 115 I HN 0.141 nan 8.210 nan 0.000 0.423 116 H N 6.462 125.568 119.070 0.060 0.000 2.479 116 H HA 0.879 5.435 4.556 0.000 0.000 0.335 116 H C -1.175 174.191 175.328 0.064 0.000 1.142 116 H CA -0.078 56.028 56.048 0.096 0.000 1.234 116 H CB 1.818 31.647 29.762 0.113 0.000 1.503 116 H HN 0.750 nan 8.280 nan 0.000 0.510 117 A N 3.089 125.500 122.820 -0.681 0.000 2.455 117 A HA 0.462 4.782 4.320 0.000 0.000 0.300 117 A C -0.661 176.594 177.584 -0.548 0.000 1.040 117 A CA -0.793 50.991 52.037 -0.422 0.000 0.697 117 A CB 1.259 20.140 19.000 -0.200 0.000 1.265 117 A HN 0.761 nan 8.150 nan 0.000 0.407 118 S N 1.144 116.750 115.700 -0.157 0.000 2.558 118 S HA 0.152 4.622 4.470 0.000 0.000 0.288 118 S C 0.704 175.282 174.600 -0.036 0.000 1.318 118 S CA 0.670 58.875 58.200 0.008 0.000 1.056 118 S CB 0.536 63.793 63.200 0.096 0.000 0.853 118 S HN 0.816 nan 8.310 nan 0.000 0.505 119 D N -0.290 120.115 120.400 0.009 0.000 2.360 119 D HA 0.092 4.733 4.640 0.000 0.000 0.210 119 D C 0.458 176.770 176.300 0.020 0.000 1.047 119 D CA 0.025 54.031 54.000 0.009 0.000 0.854 119 D CB 0.033 40.853 40.800 0.034 0.000 0.936 119 D HN 0.432 nan 8.370 nan 0.000 0.514 120 S N -1.671 114.047 115.700 0.030 0.000 2.611 120 S HA 0.273 4.743 4.470 0.000 0.000 0.268 120 S C 0.460 175.081 174.600 0.035 0.000 1.156 120 S CA -0.841 57.377 58.200 0.029 0.000 0.817 120 S CB 1.435 64.653 63.200 0.031 0.000 1.122 120 S HN -0.122 nan 8.310 nan 0.000 0.466 121 E N 0.658 120.878 120.200 0.032 0.000 2.058 121 E HA -0.185 4.165 4.350 0.000 0.000 0.194 121 E C 0.755 177.379 176.600 0.040 0.000 0.997 121 E CA 1.832 58.253 56.400 0.036 0.000 0.801 121 E CB -0.283 29.436 29.700 0.031 0.000 0.746 121 E HN 0.645 nan 8.360 nan 0.000 0.450 122 D N 0.294 120.715 120.400 0.035 0.000 2.104 122 D HA -0.148 4.493 4.640 0.000 0.000 0.194 122 D C 2.250 178.576 176.300 0.043 0.000 0.994 122 D CA 1.843 55.864 54.000 0.035 0.000 0.830 122 D CB -0.372 40.444 40.800 0.027 0.000 0.959 122 D HN 0.151 nan 8.370 nan 0.000 0.452 123 S N 0.237 115.966 115.700 0.048 0.000 2.406 123 S HA 0.033 4.503 4.470 0.000 0.000 0.228 123 S C 2.139 176.789 174.600 0.084 0.000 1.020 123 S CA 0.919 59.154 58.200 0.059 0.000 0.965 123 S CB -0.286 62.953 63.200 0.065 0.000 0.798 123 S HN 0.248 nan 8.310 nan 0.000 0.488 124 A N 2.022 124.893 122.820 0.085 0.000 1.883 124 A HA 0.008 4.328 4.320 0.000 0.000 0.217 124 A C 2.422 180.072 177.584 0.110 0.000 1.186 124 A CA 1.826 53.926 52.037 0.105 0.000 0.624 124 A CB -1.349 17.699 19.000 0.079 0.000 0.822 124 A HN 0.429 nan 8.150 nan 0.000 0.444 125 V N 0.521 120.484 119.914 0.083 0.000 2.252 125 V HA -0.316 3.804 4.120 0.000 0.000 0.249 125 V C 2.413 178.562 176.094 0.091 0.000 1.056 125 V CA 2.589 64.937 62.300 0.079 0.000 1.022 125 V CB -0.898 30.959 31.823 0.057 0.000 0.641 125 V HN 0.612 nan 8.190 nan 0.000 0.445 126 D N -0.154 120.292 120.400 0.076 0.000 2.103 126 D HA -0.201 4.439 4.640 0.000 0.000 0.190 126 D C 2.262 178.624 176.300 0.102 0.000 0.997 126 D CA 1.913 55.953 54.000 0.067 0.000 0.833 126 D CB -0.146 40.678 40.800 0.041 0.000 0.961 126 D HN 0.604 nan 8.370 nan 0.000 0.447 127 E N -0.396 119.891 120.200 0.146 0.000 2.106 127 E HA -0.083 4.267 4.350 0.000 0.000 0.192 127 E C 2.427 179.264 176.600 0.395 0.000 0.984 127 E CA 0.377 56.940 56.400 0.273 0.000 0.806 127 E CB 0.022 29.901 29.700 0.299 0.000 0.750 127 E HN 0.391 nan 8.360 nan 0.000 0.458 128 I N 1.391 122.146 120.570 0.308 0.000 2.286 128 I HA -0.277 3.893 4.170 0.000 0.000 0.248 128 I C 2.648 178.973 176.117 0.346 0.000 1.115 128 I CA 1.337 62.854 61.300 0.362 0.000 1.392 128 I CB -0.446 37.686 38.000 0.220 0.000 1.065 128 I HN 0.152 nan 8.210 nan 0.000 0.418 129 S N 0.970 116.796 115.700 0.210 0.000 2.423 129 S HA -0.084 4.386 4.470 0.000 0.000 0.231 129 S C 1.941 176.593 174.600 0.087 0.000 1.014 129 S CA 0.724 59.011 58.200 0.143 0.000 0.965 129 S CB -0.616 62.635 63.200 0.085 0.000 0.785 129 S HN 0.415 nan 8.310 nan 0.000 0.495 130 I N -0.606 119.993 120.570 0.048 0.000 2.233 130 I HA -0.046 4.124 4.170 0.000 0.000 0.243 130 I C 2.182 178.118 176.117 -0.302 0.000 1.093 130 I CA 1.278 62.472 61.300 -0.177 0.000 1.380 130 I CB -0.271 37.550 38.000 -0.299 0.000 1.067 130 I HN 0.347 nan 8.210 nan 0.000 0.413 131 W N -0.415 120.871 121.300 -0.022 0.000 2.737 131 W HA 0.068 4.728 4.660 0.000 0.000 0.262 131 W C 0.466 176.726 176.519 -0.432 0.000 1.282 131 W CA 0.058 57.279 57.345 -0.206 0.000 1.386 131 W CB 0.122 29.450 29.460 -0.220 0.000 1.099 131 W HN -0.113 nan 8.180 nan 0.000 0.621 132 F N 0.874 120.995 119.950 0.286 0.000 2.584 132 F HA 0.290 4.817 4.527 -0.000 0.000 0.328 132 F C -1.614 174.256 175.800 0.118 0.000 1.407 132 F CA -2.095 56.024 58.000 0.197 0.000 1.145 132 F CB 0.585 39.689 39.000 0.173 0.000 1.440 132 F HN -0.269 nan 8.300 nan 0.000 0.580 133 P HA -0.095 nan 4.420 nan 0.000 0.226 133 P C 0.132 177.499 177.300 0.111 0.000 1.153 133 P CA 0.828 63.996 63.100 0.112 0.000 0.777 133 P CB 0.330 32.060 31.700 0.050 0.000 0.794 134 E N 0.000 120.280 120.200 0.133 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.462 56.400 0.104 0.000 0.976 134 E CB 0.000 29.768 29.700 0.114 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440