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 1riv_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVTLQESGGG LVQPGGSMKL ScAASGFTFS DAWVDWVRQS PGKGLEWVAE DATA SEQUENCE IANNHATKYT ESVKGRFTIS RDDSKSSVYL QLRAEDTGIY YcTSVPQLGF DATA SEQUENCE AYWGQGTLVT VSAASTTPPS VYPLAPGSGG AXXXGSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGALSSGX VHTFPAVLQS DXXLYTLSSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcNV AHPASSTQVD KKIXXVPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.026 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 2 V N 4.002 123.866 119.914 -0.082 0.000 2.461 2 V HA 0.746 4.870 4.120 0.005 0.000 0.275 2 V C 0.187 176.204 176.094 -0.129 0.000 1.047 2 V CA 0.616 62.808 62.300 -0.180 0.000 0.955 2 V CB 1.124 32.560 31.823 -0.644 0.000 0.988 2 V HN 0.821 nan 8.190 nan 0.000 0.471 3 T N 3.116 117.649 114.554 -0.035 0.000 2.942 3 T HA 0.706 5.059 4.350 0.005 0.000 0.327 3 T C -1.180 173.566 174.700 0.075 0.000 1.360 3 T CA -0.750 61.357 62.100 0.012 0.000 1.055 3 T CB 1.345 70.223 68.868 0.017 0.000 1.261 3 T HN 0.315 nan 8.240 nan 0.000 0.485 4 L N 1.429 122.698 121.223 0.076 0.000 2.385 4 L HA 0.662 5.005 4.340 0.005 0.000 0.273 4 L C -0.530 176.371 176.870 0.052 0.000 0.990 4 L CA -0.702 54.182 54.840 0.074 0.000 0.821 4 L CB 2.311 44.411 42.059 0.069 0.000 1.279 4 L HN 0.761 nan 8.230 nan 0.000 0.412 5 Q N 2.370 122.186 119.800 0.027 0.000 2.290 5 Q HA 0.374 4.718 4.340 0.005 0.000 0.269 5 Q C -1.313 174.718 176.000 0.051 0.000 1.016 5 Q CA -0.674 55.154 55.803 0.041 0.000 0.754 5 Q CB 2.246 30.999 28.738 0.024 0.000 1.247 5 Q HN 0.534 nan 8.270 nan 0.000 0.451 6 E N 0.952 121.210 120.200 0.096 0.000 2.280 6 E HA 0.609 4.963 4.350 0.005 0.000 0.264 6 E C -0.905 175.764 176.600 0.116 0.000 1.064 6 E CA -0.270 56.225 56.400 0.158 0.000 0.900 6 E CB 1.632 31.484 29.700 0.254 0.000 1.123 6 E HN 0.597 nan 8.360 nan 0.000 0.418 7 S N -0.954 114.819 115.700 0.121 0.000 2.587 7 S HA 0.645 5.118 4.470 0.005 0.000 0.269 7 S C 0.392 175.014 174.600 0.035 0.000 1.154 7 S CA -0.422 57.815 58.200 0.061 0.000 0.824 7 S CB 1.350 64.578 63.200 0.047 0.000 1.118 7 S HN 1.056 nan 8.310 nan 0.000 0.462 8 G N -0.198 108.597 108.800 -0.008 0.000 2.184 8 G HA2 0.078 4.041 3.960 0.005 0.000 0.206 8 G HA3 0.078 4.041 3.960 0.005 0.000 0.206 8 G C 0.747 175.590 174.900 -0.094 0.000 0.995 8 G CA 0.208 45.279 45.100 -0.050 0.000 0.651 8 G HN 1.572 nan 8.290 nan 0.000 0.511 9 G N -0.580 108.170 108.800 -0.083 0.000 2.553 9 G HA2 0.791 4.754 3.960 0.005 0.000 0.278 9 G HA3 0.791 4.754 3.960 0.005 0.000 0.278 9 G C 0.823 175.670 174.900 -0.089 0.000 1.349 9 G CA 1.131 46.166 45.100 -0.108 0.000 1.037 9 G HN 1.927 nan 8.290 nan 0.000 0.508 10 G N -2.117 106.633 108.800 -0.082 0.000 2.293 10 G HA2 0.364 4.327 3.960 0.005 0.000 0.282 10 G HA3 0.364 4.327 3.960 0.005 0.000 0.282 10 G C -1.275 173.591 174.900 -0.056 0.000 1.299 10 G CA -0.216 44.842 45.100 -0.071 0.000 1.018 10 G HN 1.340 nan 8.290 nan 0.000 0.478 11 L N 0.358 121.559 121.223 -0.035 0.000 2.331 11 L HA 0.796 5.139 4.340 0.005 0.000 0.278 11 L C 0.263 177.138 176.870 0.009 0.000 1.106 11 L CA -0.358 54.488 54.840 0.009 0.000 0.824 11 L CB 1.196 43.289 42.059 0.058 0.000 1.142 11 L HN 1.307 nan 8.230 nan 0.000 0.443 12 V N 4.987 124.912 119.914 0.018 0.000 2.925 12 V HA 0.449 4.572 4.120 0.005 0.000 0.311 12 V C -0.723 175.387 176.094 0.027 0.000 1.104 12 V CA -0.745 61.555 62.300 0.001 0.000 0.954 12 V CB 2.181 33.978 31.823 -0.043 0.000 1.022 12 V HN 0.942 nan 8.190 nan 0.000 0.427 13 Q N 6.724 126.535 119.800 0.018 0.000 2.332 13 Q HA 0.410 4.753 4.340 0.005 0.000 0.263 13 Q C -2.517 173.494 176.000 0.019 0.000 0.979 13 Q CA -0.997 54.820 55.803 0.023 0.000 0.885 13 Q CB 1.337 30.082 28.738 0.012 0.000 1.218 13 Q HN 0.544 nan 8.270 nan 0.000 0.405 14 P HA 0.062 nan 4.420 nan 0.000 0.265 14 P C 0.185 177.494 177.300 0.016 0.000 1.193 14 P CA 1.308 64.423 63.100 0.026 0.000 0.765 14 P CB 0.630 32.346 31.700 0.027 0.000 0.823 15 G N 1.628 110.438 108.800 0.017 0.000 2.205 15 G HA2 -0.192 3.771 3.960 0.005 0.000 0.261 15 G HA3 -0.192 3.771 3.960 0.005 0.000 0.261 15 G C 0.686 175.586 174.900 0.000 0.000 0.980 15 G CA 0.023 45.128 45.100 0.009 0.000 0.632 15 G HN 0.883 nan 8.290 nan 0.000 0.533 16 G N -0.351 108.446 108.800 -0.004 0.000 2.535 16 G HA2 0.705 4.668 3.960 0.005 0.000 0.282 16 G HA3 0.705 4.668 3.960 0.005 0.000 0.282 16 G C 0.308 175.186 174.900 -0.036 0.000 1.350 16 G CA 0.941 46.029 45.100 -0.020 0.000 1.039 16 G HN 1.750 nan 8.290 nan 0.000 0.509 17 S N -1.826 113.839 115.700 -0.059 0.000 2.599 17 S HA 0.767 5.240 4.470 0.005 0.000 0.287 17 S C -0.693 173.831 174.600 -0.126 0.000 1.105 17 S CA -0.697 57.447 58.200 -0.092 0.000 0.899 17 S CB 1.996 65.146 63.200 -0.082 0.000 1.100 17 S HN 0.958 nan 8.310 nan 0.000 0.482 18 M N 1.809 121.295 119.600 -0.190 0.000 2.471 18 M HA 0.509 4.992 4.480 0.005 0.000 0.284 18 M C -2.248 173.884 176.300 -0.280 0.000 1.203 18 M CA -0.410 54.759 55.300 -0.219 0.000 0.915 18 M CB 2.073 34.527 32.600 -0.243 0.000 1.734 18 M HN 0.903 nan 8.290 nan 0.000 0.485 19 K N 4.512 124.774 120.400 -0.230 0.000 2.358 19 K HA 0.652 4.976 4.320 0.005 0.000 0.260 19 K C -1.919 174.562 176.600 -0.199 0.000 0.956 19 K CA -0.561 55.593 56.287 -0.222 0.000 0.834 19 K CB 1.357 33.767 32.500 -0.151 0.000 1.102 19 K HN 0.768 nan 8.250 nan 0.000 0.431 20 L N 2.341 123.397 121.223 -0.279 0.000 2.334 20 L HA 0.443 4.786 4.340 0.005 0.000 0.275 20 L C -0.173 176.742 176.870 0.075 0.000 1.036 20 L CA -0.754 53.959 54.840 -0.213 0.000 0.807 20 L CB 1.969 43.690 42.059 -0.563 0.000 1.231 20 L HN 0.625 nan 8.230 nan 0.000 0.438 21 S N 0.545 116.373 115.700 0.214 0.000 2.568 21 S HA 0.543 5.016 4.470 0.005 0.000 0.302 21 S C -1.150 173.611 174.600 0.268 0.000 1.082 21 S CA -0.572 57.796 58.200 0.280 0.000 1.009 21 S CB 2.098 65.452 63.200 0.256 0.000 1.069 21 S HN 0.700 nan 8.310 nan 0.000 0.500 22 c N 2.740 121.392 118.600 0.086 0.000 2.505 22 c HA 0.808 5.381 4.570 0.005 0.000 0.342 22 c C -0.291 173.714 174.090 -0.141 0.000 1.121 22 c CA -0.372 55.947 56.329 -0.017 0.000 1.306 22 c CB -0.740 41.658 42.510 -0.185 0.000 1.897 22 c HN 0.971 nan 8.230 nan 0.000 0.446 23 A N 4.631 127.385 122.820 -0.110 0.000 2.276 23 A HA 0.877 5.200 4.320 0.005 0.000 0.316 23 A C 0.119 177.610 177.584 -0.154 0.000 1.229 23 A CA 0.142 52.073 52.037 -0.177 0.000 0.851 23 A CB 0.891 19.822 19.000 -0.114 0.000 1.165 23 A HN 1.773 nan 8.150 nan 0.000 0.513 24 A N 1.931 124.584 122.820 -0.279 0.000 2.299 24 A HA 0.956 5.279 4.320 0.005 0.000 0.332 24 A C 0.171 177.638 177.584 -0.195 0.000 1.131 24 A CA 0.116 52.060 52.037 -0.155 0.000 0.844 24 A CB 0.890 19.802 19.000 -0.145 0.000 1.251 24 A HN 2.324 nan 8.150 nan 0.000 0.486 25 S N -1.706 113.945 115.700 -0.082 0.000 2.586 25 S HA 0.587 5.060 4.470 0.005 0.000 0.277 25 S C 0.211 174.830 174.600 0.031 0.000 1.131 25 S CA 0.162 58.307 58.200 -0.092 0.000 0.848 25 S CB 0.697 63.857 63.200 -0.066 0.000 1.091 25 S HN 2.689 nan 8.310 nan 0.000 0.453 26 G N 0.315 109.119 108.800 0.007 0.000 2.175 26 G HA2 -0.046 3.917 3.960 0.005 0.000 0.244 26 G HA3 -0.046 3.917 3.960 0.005 0.000 0.244 26 G C -0.168 174.841 174.900 0.181 0.000 0.982 26 G CA 0.618 45.760 45.100 0.069 0.000 0.641 26 G HN 2.101 nan 8.290 nan 0.000 0.527 27 F N -2.105 117.822 119.950 -0.039 0.000 2.711 27 F HA 0.698 5.228 4.527 0.005 0.000 0.313 27 F C 0.054 175.903 175.800 0.082 0.000 1.141 27 F CA -0.747 57.262 58.000 0.016 0.000 0.941 27 F CB 0.539 39.545 39.000 0.011 0.000 1.349 27 F HN -0.024 nan 8.300 nan 0.000 0.464 28 T N 3.008 117.640 114.554 0.131 0.000 3.462 28 T HA 0.033 4.386 4.350 0.005 0.000 0.257 28 T C 0.690 175.359 174.700 -0.052 0.000 1.015 28 T CA 0.151 62.269 62.100 0.030 0.000 1.135 28 T CB -0.815 68.117 68.868 0.107 0.000 1.061 28 T HN 0.577 nan 8.240 nan 0.000 0.772 29 F N 3.235 122.893 119.950 -0.486 0.000 2.126 29 F HA -0.216 4.315 4.527 0.006 0.000 0.299 29 F C 2.502 178.255 175.800 -0.078 0.000 1.096 29 F CA 1.924 59.662 58.000 -0.438 0.000 1.255 29 F CB -0.322 38.392 39.000 -0.476 0.000 0.997 29 F HN 0.545 nan 8.300 nan 0.000 0.479 30 S N -0.928 114.796 115.700 0.040 0.000 2.442 30 S HA -0.191 4.282 4.470 0.005 0.000 0.236 30 S C 1.555 176.153 174.600 -0.004 0.000 1.007 30 S CA 1.493 59.708 58.200 0.025 0.000 0.965 30 S CB -0.555 62.699 63.200 0.089 0.000 0.773 30 S HN 0.448 nan 8.310 nan 0.000 0.504 31 D N 1.900 122.314 120.400 0.024 0.000 2.305 31 D HA 0.381 5.025 4.640 0.005 0.000 0.206 31 D C 0.935 177.311 176.300 0.127 0.000 0.974 31 D CA 0.707 54.754 54.000 0.077 0.000 0.871 31 D CB -0.134 40.717 40.800 0.084 0.000 0.947 31 D HN 0.582 nan 8.370 nan 0.000 0.516 32 A N 0.313 123.182 122.820 0.081 0.000 2.386 32 A HA 0.310 4.633 4.320 0.005 0.000 0.248 32 A C -0.641 177.082 177.584 0.232 0.000 1.082 32 A CA -0.168 51.958 52.037 0.149 0.000 0.789 32 A CB 0.291 19.431 19.000 0.233 0.000 1.025 32 A HN 0.032 nan 8.150 nan 0.000 0.490 33 W N 0.980 122.243 121.300 -0.061 0.000 2.469 33 W HA 0.533 5.196 4.660 0.006 0.000 0.320 33 W C -0.652 175.834 176.519 -0.055 0.000 1.086 33 W CA -0.671 56.647 57.345 -0.045 0.000 1.211 33 W CB 1.384 30.850 29.460 0.009 0.000 1.298 33 W HN 0.392 nan 8.180 nan 0.000 0.525 34 V N 3.914 123.888 119.914 0.100 0.000 2.555 34 V HA 0.440 4.564 4.120 0.005 0.000 0.302 34 V C -0.632 175.441 176.094 -0.035 0.000 1.038 34 V CA -0.783 61.506 62.300 -0.018 0.000 0.887 34 V CB 1.698 33.480 31.823 -0.068 0.000 0.991 34 V HN 0.362 nan 8.190 nan 0.000 0.434 35 D N 1.778 122.057 120.400 -0.202 0.000 2.477 35 D HA 0.636 5.279 4.640 0.005 0.000 0.234 35 D C -1.378 174.673 176.300 -0.415 0.000 1.048 35 D CA -0.214 53.687 54.000 -0.165 0.000 0.959 35 D CB 1.863 42.585 40.800 -0.129 0.000 1.408 35 D HN 0.485 nan 8.370 nan 0.000 0.496 36 W N 0.597 121.813 121.300 -0.140 0.000 2.702 36 W HA 0.655 5.317 4.660 0.005 0.000 0.331 36 W C -1.065 175.379 176.519 -0.125 0.000 1.049 36 W CA -0.646 56.644 57.345 -0.092 0.000 1.230 36 W CB 1.592 31.064 29.460 0.020 0.000 1.408 36 W HN -0.002 nan 8.180 nan 0.000 0.492 37 V N 4.042 124.080 119.914 0.207 0.000 2.789 37 V HA 0.615 4.738 4.120 0.005 0.000 0.311 37 V C -0.238 176.001 176.094 0.241 0.000 1.073 37 V CA -1.288 61.144 62.300 0.220 0.000 0.921 37 V CB 1.908 33.902 31.823 0.284 0.000 1.009 37 V HN 0.601 nan 8.190 nan 0.000 0.426 38 R N 3.007 123.542 120.500 0.058 0.000 2.892 38 R HA 0.850 5.193 4.340 0.005 0.000 0.265 38 R C -1.060 175.251 176.300 0.019 0.000 1.025 38 R CA -0.929 55.050 56.100 -0.201 0.000 0.982 38 R CB 2.319 32.125 30.300 -0.823 0.000 1.185 38 R HN 0.649 nan 8.270 nan 0.000 0.484 39 Q N 1.309 121.104 119.800 -0.009 0.000 2.323 39 Q HA 0.448 4.791 4.340 0.005 0.000 0.271 39 Q C -1.724 174.298 176.000 0.036 0.000 1.048 39 Q CA -0.580 55.282 55.803 0.097 0.000 0.792 39 Q CB 2.241 31.131 28.738 0.252 0.000 1.280 39 Q HN 0.902 nan 8.270 nan 0.000 0.441 40 S N 2.439 118.171 115.700 0.053 0.000 2.550 40 S HA 0.696 5.169 4.470 0.005 0.000 0.270 40 S C -2.944 171.693 174.600 0.061 0.000 1.145 40 S CA -1.364 56.867 58.200 0.052 0.000 0.852 40 S CB 1.588 64.814 63.200 0.044 0.000 1.119 40 S HN 0.486 nan 8.310 nan 0.000 0.465 41 P HA 0.431 nan 4.420 nan 0.000 0.268 41 P C 1.152 178.484 177.300 0.054 0.000 1.204 41 P CA 1.453 64.589 63.100 0.060 0.000 0.768 41 P CB 0.462 32.200 31.700 0.063 0.000 0.842 42 G N 3.225 112.055 108.800 0.051 0.000 2.956 42 G HA2 -0.276 3.688 3.960 0.005 0.000 0.210 42 G HA3 -0.276 3.688 3.960 0.005 0.000 0.210 42 G C 1.092 176.021 174.900 0.049 0.000 1.316 42 G CA 0.025 45.153 45.100 0.046 0.000 0.819 42 G HN 0.509 nan 8.290 nan 0.000 0.544 43 K N 1.868 122.300 120.400 0.053 0.000 2.314 43 K HA 0.369 4.692 4.320 0.005 0.000 0.198 43 K C 1.830 178.472 176.600 0.070 0.000 1.045 43 K CA 1.047 57.370 56.287 0.059 0.000 0.988 43 K CB 0.371 32.906 32.500 0.059 0.000 0.783 43 K HN 1.533 nan 8.250 nan 0.000 0.484 44 G N 2.213 111.055 108.800 0.070 0.000 2.527 44 G HA2 -0.315 3.648 3.960 0.005 0.000 0.268 44 G HA3 -0.315 3.648 3.960 0.005 0.000 0.268 44 G C -0.305 174.658 174.900 0.105 0.000 1.175 44 G CA -0.322 44.826 45.100 0.080 0.000 0.962 44 G HN 0.164 nan 8.290 nan 0.000 0.560 45 L N 1.439 122.737 121.223 0.124 0.000 2.305 45 L HA 0.599 4.942 4.340 0.005 0.000 0.281 45 L C 0.491 177.476 176.870 0.191 0.000 1.085 45 L CA -0.083 54.865 54.840 0.179 0.000 0.813 45 L CB 1.409 43.587 42.059 0.198 0.000 1.157 45 L HN 0.726 nan 8.230 nan 0.000 0.436 46 E N 3.124 123.446 120.200 0.204 0.000 2.260 46 E HA 0.127 4.480 4.350 0.005 0.000 0.266 46 E C -1.498 175.261 176.600 0.265 0.000 0.887 46 E CA -0.818 55.707 56.400 0.208 0.000 0.777 46 E CB 1.311 31.082 29.700 0.119 0.000 1.205 46 E HN 0.477 nan 8.360 nan 0.000 0.414 47 W N 5.643 127.048 121.300 0.175 0.000 2.210 47 W HA 0.200 4.863 4.660 0.004 0.000 0.330 47 W C -0.406 176.220 176.519 0.180 0.000 1.334 47 W CA 0.037 57.502 57.345 0.200 0.000 1.227 47 W CB 1.017 30.611 29.460 0.223 0.000 1.178 47 W HN 0.398 nan 8.180 nan 0.000 0.560 48 V N 4.468 123.942 119.914 -0.733 0.000 2.854 48 V HA 0.508 4.631 4.120 0.005 0.000 0.236 48 V C 0.686 176.201 176.094 -0.966 0.000 1.157 48 V CA 0.898 62.841 62.300 -0.595 0.000 1.187 48 V CB -0.397 31.393 31.823 -0.056 0.000 0.949 48 V HN 0.746 nan 8.190 nan 0.000 0.488 49 A N -0.405 121.844 122.820 -0.951 0.000 2.601 49 A HA 0.767 5.090 4.320 0.005 0.000 0.291 49 A C -1.332 176.226 177.584 -0.043 0.000 1.075 49 A CA -0.365 51.353 52.037 -0.532 0.000 0.671 49 A CB 1.925 20.872 19.000 -0.087 0.000 1.277 49 A HN 0.209 nan 8.150 nan 0.000 0.417 50 E N 0.060 120.313 120.200 0.089 0.000 2.366 50 E HA 0.705 5.058 4.350 0.005 0.000 0.278 50 E C -1.775 174.824 176.600 -0.001 0.000 0.923 50 E CA -0.485 56.037 56.400 0.202 0.000 0.761 50 E CB 2.063 32.032 29.700 0.449 0.000 1.231 50 E HN 0.833 nan 8.360 nan 0.000 0.443 51 I N 2.284 122.848 120.570 -0.011 0.000 3.239 51 I HA 0.587 4.760 4.170 0.005 0.000 0.314 51 I C 0.953 176.939 176.117 -0.218 0.000 1.126 51 I CA 0.189 61.431 61.300 -0.096 0.000 0.973 51 I CB 1.790 39.775 38.000 -0.025 0.000 1.252 51 I HN 0.857 nan 8.210 nan 0.000 0.463 52 A N 2.807 125.544 122.820 -0.139 0.000 4.391 52 A HA -0.337 3.986 4.320 0.005 0.000 0.241 52 A C 1.140 178.692 177.584 -0.053 0.000 1.011 52 A CA 2.645 54.647 52.037 -0.059 0.000 1.066 52 A CB -1.819 17.188 19.000 0.012 0.000 1.053 52 A HN 0.835 nan 8.150 nan 0.000 0.519 53 N N -0.205 118.448 118.700 -0.079 0.000 2.327 53 N HA 0.084 4.827 4.740 0.005 0.000 0.231 53 N C 0.420 175.836 175.510 -0.156 0.000 1.130 53 N CA 0.618 53.617 53.050 -0.084 0.000 0.845 53 N CB -0.290 38.153 38.487 -0.073 0.000 1.073 53 N HN 0.756 nan 8.380 nan 0.000 0.496 54 N N 0.879 119.475 118.700 -0.173 0.000 2.741 54 N HA -0.236 4.507 4.740 0.005 0.000 0.251 54 N C -0.866 174.592 175.510 -0.087 0.000 1.112 54 N CA 0.369 53.333 53.050 -0.142 0.000 0.750 54 N CB -1.229 37.220 38.487 -0.064 0.000 1.119 54 N HN 0.558 nan 8.380 nan 0.000 0.561 55 H N -2.759 116.241 119.070 -0.116 0.000 2.822 55 H HA -0.204 4.354 4.556 0.005 0.000 0.295 55 H C 0.713 175.962 175.328 -0.132 0.000 1.151 55 H CA 0.353 56.327 56.048 -0.122 0.000 1.151 55 H CB -1.367 28.366 29.762 -0.048 0.000 1.343 55 H HN 0.538 nan 8.280 nan 0.000 0.382 56 A N 1.436 124.204 122.820 -0.086 0.000 2.498 56 A HA 0.384 4.707 4.320 0.005 0.000 0.239 56 A C 1.039 178.549 177.584 -0.124 0.000 1.068 56 A CA 0.602 52.584 52.037 -0.092 0.000 0.766 56 A CB 0.242 19.166 19.000 -0.125 0.000 1.003 56 A HN 0.465 nan 8.150 nan 0.000 0.497 57 T N 0.259 114.770 114.554 -0.072 0.000 2.918 57 T HA 0.780 5.133 4.350 0.005 0.000 0.286 57 T C -0.706 173.903 174.700 -0.152 0.000 1.026 57 T CA -1.010 60.996 62.100 -0.156 0.000 1.031 57 T CB 1.532 70.309 68.868 -0.151 0.000 1.046 57 T HN 0.521 nan 8.240 nan 0.000 0.479 58 K N 1.518 121.773 120.400 -0.242 0.000 2.464 58 K HA 0.525 4.848 4.320 0.005 0.000 0.253 58 K C -1.692 174.822 176.600 -0.143 0.000 0.933 58 K CA -0.570 55.723 56.287 0.009 0.000 0.801 58 K CB 2.151 34.797 32.500 0.244 0.000 1.271 58 K HN 0.805 nan 8.250 nan 0.000 0.430 59 Y N -0.895 119.554 120.300 0.248 0.000 2.576 59 Y HA 0.348 4.900 4.550 0.004 0.000 0.346 59 Y C 0.698 176.653 175.900 0.092 0.000 1.018 59 Y CA -0.851 57.266 58.100 0.029 0.000 1.050 59 Y CB 2.222 40.684 38.460 0.002 0.000 1.280 59 Y HN 0.435 nan 8.280 nan 0.000 0.474 60 T N 0.698 115.275 114.554 0.038 0.000 2.910 60 T HA 0.072 4.425 4.350 0.005 0.000 0.293 60 T C 1.181 175.939 174.700 0.097 0.000 1.015 60 T CA -0.128 62.075 62.100 0.171 0.000 1.094 60 T CB 0.846 69.754 68.868 0.066 0.000 0.968 60 T HN 0.841 nan 8.240 nan 0.000 0.521 61 E N 2.242 122.510 120.200 0.113 0.000 2.086 61 E HA -0.178 4.175 4.350 0.005 0.000 0.205 61 E C 2.135 178.720 176.600 -0.026 0.000 1.027 61 E CA 2.450 58.880 56.400 0.050 0.000 0.830 61 E CB -0.437 29.297 29.700 0.058 0.000 0.751 61 E HN 0.733 nan 8.360 nan 0.000 0.456 62 S N -0.920 114.752 115.700 -0.046 0.000 2.537 62 S HA -0.126 4.348 4.470 0.005 0.000 0.240 62 S C 1.707 176.167 174.600 -0.234 0.000 0.981 62 S CA 1.066 59.202 58.200 -0.106 0.000 0.948 62 S CB -0.183 62.968 63.200 -0.081 0.000 0.759 62 S HN 0.333 nan 8.310 nan 0.000 0.531 63 V N -3.297 116.436 119.914 -0.302 0.000 3.502 63 V HA 0.410 4.534 4.120 0.005 0.000 0.288 63 V C 0.194 176.056 176.094 -0.385 0.000 1.461 63 V CA -0.727 61.230 62.300 -0.570 0.000 1.029 63 V CB -0.482 30.710 31.823 -1.051 0.000 0.843 63 V HN 0.176 nan 8.190 nan 0.000 0.438 64 K N 1.827 122.089 120.400 -0.230 0.000 2.511 64 K HA 0.367 4.690 4.320 0.005 0.000 0.280 64 K C 1.366 177.837 176.600 -0.215 0.000 1.008 64 K CA 1.146 57.294 56.287 -0.232 0.000 1.050 64 K CB 0.349 32.801 32.500 -0.081 0.000 0.889 64 K HN 0.722 nan 8.250 nan 0.000 0.484 65 G N 2.826 111.474 108.800 -0.254 0.000 2.284 65 G HA2 -0.341 3.622 3.960 0.005 0.000 0.247 65 G HA3 -0.341 3.622 3.960 0.005 0.000 0.247 65 G C 1.010 175.843 174.900 -0.112 0.000 1.012 65 G CA 0.376 45.384 45.100 -0.153 0.000 0.618 65 G HN 0.668 nan 8.290 nan 0.000 0.521 66 R N -1.171 119.264 120.500 -0.108 0.000 2.167 66 R HA 0.373 4.716 4.340 0.005 0.000 0.201 66 R C 0.275 176.718 176.300 0.239 0.000 1.024 66 R CA 0.331 56.451 56.100 0.033 0.000 1.053 66 R CB 0.260 30.574 30.300 0.022 0.000 0.987 66 R HN 0.272 nan 8.270 nan 0.000 0.493 67 F N 0.824 120.650 119.950 -0.206 0.000 2.425 67 F HA 0.398 4.928 4.527 0.005 0.000 0.331 67 F C 0.211 175.870 175.800 -0.236 0.000 1.085 67 F CA -1.022 56.872 58.000 -0.177 0.000 1.028 67 F CB 1.937 40.875 39.000 -0.102 0.000 1.177 67 F HN -0.299 nan 8.300 nan 0.000 0.487 68 T N 4.286 118.899 114.554 0.098 0.000 2.879 68 T HA 0.490 4.843 4.350 0.005 0.000 0.290 68 T C -0.714 174.135 174.700 0.249 0.000 0.993 68 T CA -0.403 61.791 62.100 0.158 0.000 0.975 68 T CB 1.484 70.389 68.868 0.062 0.000 0.981 68 T HN 0.487 nan 8.240 nan 0.000 0.439 69 I N 3.509 124.329 120.570 0.417 0.000 2.460 69 I HA 0.725 4.898 4.170 0.005 0.000 0.298 69 I C -0.144 176.101 176.117 0.213 0.000 0.989 69 I CA -0.077 61.388 61.300 0.275 0.000 1.173 69 I CB 1.012 39.150 38.000 0.231 0.000 1.338 69 I HN 0.807 nan 8.210 nan 0.000 0.456 70 S N 6.983 122.815 115.700 0.221 0.000 2.638 70 S HA 0.752 5.225 4.470 0.005 0.000 0.274 70 S C -1.011 173.710 174.600 0.202 0.000 1.157 70 S CA -1.004 57.302 58.200 0.176 0.000 0.826 70 S CB 2.193 65.500 63.200 0.177 0.000 1.139 70 S HN 0.883 nan 8.310 nan 0.000 0.474 71 R N 0.002 120.574 120.500 0.121 0.000 2.774 71 R HA 0.708 5.051 4.340 0.005 0.000 0.272 71 R C -2.248 174.124 176.300 0.120 0.000 1.000 71 R CA -0.702 55.471 56.100 0.121 0.000 0.906 71 R CB 1.637 32.008 30.300 0.117 0.000 1.227 71 R HN 0.588 nan 8.270 nan 0.000 0.468 72 D N 0.983 121.473 120.400 0.149 0.000 2.389 72 D HA 0.174 4.817 4.640 0.005 0.000 0.256 72 D C -0.394 175.971 176.300 0.109 0.000 1.239 72 D CA -0.397 53.682 54.000 0.132 0.000 0.925 72 D CB 1.449 42.368 40.800 0.199 0.000 1.145 72 D HN 0.518 nan 8.370 nan 0.000 0.542 73 D N 0.977 121.476 120.400 0.164 0.000 2.219 73 D HA -0.148 4.495 4.640 0.005 0.000 0.205 73 D C 1.896 178.244 176.300 0.080 0.000 0.970 73 D CA 0.846 54.973 54.000 0.212 0.000 0.851 73 D CB 0.231 41.176 40.800 0.242 0.000 0.943 73 D HN 0.486 nan 8.370 nan 0.000 0.488 74 S N 0.155 115.886 115.700 0.052 0.000 2.474 74 S HA -0.076 4.398 4.470 0.005 0.000 0.235 74 S C 1.464 176.048 174.600 -0.027 0.000 0.997 74 S CA 0.656 58.867 58.200 0.018 0.000 0.949 74 S CB -0.036 63.179 63.200 0.025 0.000 0.766 74 S HN 0.189 nan 8.310 nan 0.000 0.517 75 K N 0.544 120.910 120.400 -0.055 0.000 2.374 75 K HA 0.340 4.663 4.320 0.005 0.000 0.202 75 K C -0.074 176.358 176.600 -0.280 0.000 1.040 75 K CA 0.219 56.440 56.287 -0.110 0.000 1.085 75 K CB 0.547 33.022 32.500 -0.040 0.000 0.873 75 K HN 0.207 nan 8.250 nan 0.000 0.539 76 S N 1.249 116.698 115.700 -0.418 0.000 3.614 76 S HA -0.135 4.338 4.470 0.005 0.000 0.360 76 S C -0.418 173.402 174.600 -1.300 0.000 1.023 76 S CA 0.618 58.181 58.200 -1.062 0.000 1.114 76 S CB -1.182 61.587 63.200 -0.717 0.000 0.907 76 S HN 0.358 nan 8.310 nan 0.000 0.470 77 S N -0.395 114.797 115.700 -0.845 0.000 2.599 77 S HA 0.808 5.281 4.470 0.005 0.000 0.287 77 S C -0.241 174.105 174.600 -0.422 0.000 1.105 77 S CA -0.744 57.087 58.200 -0.616 0.000 0.899 77 S CB 2.387 65.287 63.200 -0.499 0.000 1.100 77 S HN 0.212 nan 8.310 nan 0.000 0.482 78 V N 2.028 121.677 119.914 -0.442 0.000 2.789 78 V HA 0.591 4.714 4.120 0.005 0.000 0.311 78 V C -1.805 174.071 176.094 -0.364 0.000 1.073 78 V CA -0.613 61.556 62.300 -0.219 0.000 0.921 78 V CB 1.741 33.616 31.823 0.085 0.000 1.009 78 V HN 0.884 nan 8.190 nan 0.000 0.426 79 Y N 3.556 124.027 120.300 0.286 0.000 2.524 79 Y HA 0.788 5.340 4.550 0.005 0.000 0.344 79 Y C -0.474 175.513 175.900 0.145 0.000 1.012 79 Y CA -1.128 57.100 58.100 0.213 0.000 1.068 79 Y CB 1.929 40.429 38.460 0.066 0.000 1.249 79 Y HN 0.463 nan 8.280 nan 0.000 0.468 80 L N 2.750 123.961 121.223 -0.021 0.000 2.415 80 L HA 0.505 4.848 4.340 0.005 0.000 0.268 80 L C -0.967 175.668 176.870 -0.390 0.000 0.984 80 L CA -0.601 53.998 54.840 -0.401 0.000 0.853 80 L CB 1.243 42.548 42.059 -1.257 0.000 1.215 80 L HN 0.681 nan 8.230 nan 0.000 0.419 81 Q N 4.280 123.933 119.800 -0.246 0.000 2.235 81 Q HA 0.851 5.194 4.340 0.005 0.000 0.250 81 Q C -1.800 173.965 176.000 -0.393 0.000 0.909 81 Q CA -0.008 55.641 55.803 -0.257 0.000 0.910 81 Q CB 1.352 30.015 28.738 -0.125 0.000 1.223 81 Q HN 0.720 nan 8.270 nan 0.000 0.432 82 L N 2.935 124.195 121.223 0.062 0.000 2.643 82 L HA 0.505 4.848 4.340 0.005 0.000 0.257 82 L C -0.877 176.034 176.870 0.068 0.000 0.922 82 L CA -0.562 54.330 54.840 0.087 0.000 0.909 82 L CB 2.190 44.273 42.059 0.040 0.000 1.424 82 L HN 0.663 nan 8.230 nan 0.000 0.422 83 R N 0.748 121.297 120.500 0.083 0.000 2.856 83 R HA 0.707 5.050 4.340 0.005 0.000 0.258 83 R C 0.786 177.130 176.300 0.074 0.000 1.066 83 R CA -0.239 55.898 56.100 0.061 0.000 1.045 83 R CB 1.377 31.704 30.300 0.045 0.000 1.178 83 R HN 0.724 nan 8.270 nan 0.000 0.499 84 A N 1.042 123.899 122.820 0.063 0.000 1.972 84 A HA -0.202 4.121 4.320 0.005 0.000 0.219 84 A C 1.723 179.356 177.584 0.082 0.000 1.169 84 A CA 1.859 53.939 52.037 0.072 0.000 0.635 84 A CB -0.657 18.379 19.000 0.059 0.000 0.810 84 A HN 0.894 nan 8.150 nan 0.000 0.446 85 E N -0.476 119.767 120.200 0.071 0.000 2.478 85 E HA -0.145 4.208 4.350 0.005 0.000 0.198 85 E C 0.144 176.805 176.600 0.102 0.000 1.046 85 E CA 0.975 57.418 56.400 0.071 0.000 0.870 85 E CB -0.219 29.509 29.700 0.045 0.000 0.818 85 E HN 0.483 nan 8.360 nan 0.000 0.527 86 D N 1.191 121.678 120.400 0.145 0.000 2.340 86 D HA 0.005 4.648 4.640 0.005 0.000 0.220 86 D C -0.045 176.430 176.300 0.292 0.000 1.039 86 D CA 0.360 54.513 54.000 0.255 0.000 0.866 86 D CB 0.250 41.243 40.800 0.321 0.000 0.913 86 D HN 0.054 nan 8.370 nan 0.000 0.523 87 T N 0.805 115.472 114.554 0.189 0.000 2.888 87 T HA 0.458 4.812 4.350 0.005 0.000 0.301 87 T C 0.649 175.451 174.700 0.171 0.000 1.001 87 T CA 0.280 62.486 62.100 0.176 0.000 1.147 87 T CB 1.262 70.206 68.868 0.127 0.000 0.931 87 T HN 0.275 nan 8.240 nan 0.000 0.541 88 G N 2.110 111.027 108.800 0.195 0.000 2.343 88 G HA2 0.322 4.285 3.960 0.005 0.000 0.289 88 G HA3 0.322 4.285 3.960 0.005 0.000 0.289 88 G C -1.841 173.127 174.900 0.114 0.000 1.295 88 G CA -1.028 44.132 45.100 0.100 0.000 0.869 88 G HN 0.572 nan 8.290 nan 0.000 0.522 89 I N 0.816 121.366 120.570 -0.033 0.000 2.342 89 I HA 0.391 4.564 4.170 0.005 0.000 0.291 89 I C -0.763 175.178 176.117 -0.293 0.000 1.010 89 I CA -0.749 60.467 61.300 -0.140 0.000 1.308 89 I CB 0.546 38.366 38.000 -0.299 0.000 1.400 89 I HN 0.349 nan 8.210 nan 0.000 0.488 90 Y N 6.355 126.514 120.300 -0.234 0.000 2.331 90 Y HA 0.453 5.006 4.550 0.005 0.000 0.338 90 Y C -0.422 175.466 175.900 -0.020 0.000 0.992 90 Y CA -0.514 57.562 58.100 -0.039 0.000 1.121 90 Y CB 1.161 39.646 38.460 0.041 0.000 1.184 90 Y HN 0.324 nan 8.280 nan 0.000 0.469 91 Y N 1.666 122.222 120.300 0.427 0.000 2.393 91 Y HA 0.545 5.098 4.550 0.005 0.000 0.341 91 Y C 0.035 175.955 175.900 0.033 0.000 0.988 91 Y CA -1.552 56.722 58.100 0.289 0.000 1.078 91 Y CB 1.250 39.927 38.460 0.361 0.000 1.203 91 Y HN 0.677 nan 8.280 nan 0.000 0.453 92 c N 0.358 118.864 118.600 -0.156 0.000 2.358 92 c HA 0.932 5.506 4.570 0.005 0.000 0.342 92 c C 0.157 173.924 174.090 -0.538 0.000 1.234 92 c CA -0.548 55.313 56.329 -0.780 0.000 1.969 92 c CB 0.815 42.569 42.510 -1.259 0.000 2.346 92 c HN 0.937 nan 8.230 nan 0.000 0.525 93 T N 1.125 115.232 114.554 -0.745 0.000 2.868 93 T HA 0.813 5.167 4.350 0.005 0.000 0.306 93 T C -0.655 173.679 174.700 -0.610 0.000 1.224 93 T CA -0.025 61.549 62.100 -0.877 0.000 1.012 93 T CB 1.701 69.438 68.868 -1.885 0.000 1.221 93 T HN 1.572 nan 8.240 nan 0.000 0.499 94 S N 1.040 116.515 115.700 -0.375 0.000 2.595 94 S HA 0.741 5.214 4.470 0.005 0.000 0.281 94 S C -1.177 173.397 174.600 -0.042 0.000 1.117 94 S CA -0.768 57.360 58.200 -0.121 0.000 0.873 94 S CB 1.569 64.800 63.200 0.052 0.000 1.108 94 S HN 0.626 nan 8.310 nan 0.000 0.477 95 V N 3.283 123.235 119.914 0.064 0.000 2.277 95 V HA 0.351 4.474 4.120 0.005 0.000 0.269 95 V C -1.339 174.736 176.094 -0.032 0.000 1.036 95 V CA -1.671 60.626 62.300 -0.004 0.000 0.821 95 V CB 0.770 32.584 31.823 -0.015 0.000 1.052 95 V HN 0.836 nan 8.190 nan 0.000 0.462 96 P HA -0.095 nan 4.420 nan 0.000 0.218 96 P C 0.345 177.660 177.300 0.024 0.000 1.149 96 P CA 1.112 64.241 63.100 0.048 0.000 0.817 96 P CB 0.782 32.491 31.700 0.015 0.000 0.785 97 Q N -1.699 118.052 119.800 -0.082 0.000 2.534 97 Q HA 0.443 4.786 4.340 0.005 0.000 0.290 97 Q C -1.501 174.382 176.000 -0.195 0.000 0.991 97 Q CA -1.105 54.633 55.803 -0.108 0.000 0.783 97 Q CB 0.577 29.282 28.738 -0.054 0.000 1.470 97 Q HN -0.103 nan 8.270 nan 0.000 0.406 98 L N 2.163 123.255 121.223 -0.217 0.000 2.615 98 L HA 0.387 4.730 4.340 0.005 0.000 0.284 98 L C 0.597 177.347 176.870 -0.201 0.000 1.237 98 L CA 2.463 57.150 54.840 -0.255 0.000 0.905 98 L CB -0.145 41.792 42.059 -0.203 0.000 1.149 98 L HN 0.797 nan 8.230 nan 0.000 0.499 99 G N 4.000 112.665 108.800 -0.225 0.000 2.473 99 G HA2 -0.268 3.695 3.960 0.005 0.000 0.289 99 G HA3 -0.268 3.695 3.960 0.005 0.000 0.289 99 G C -0.244 174.554 174.900 -0.170 0.000 1.084 99 G CA -0.251 44.740 45.100 -0.182 0.000 1.215 99 G HN 0.486 nan 8.290 nan 0.000 0.527 100 F N 0.897 120.802 119.950 -0.076 0.000 2.662 100 F HA 0.455 4.985 4.527 0.005 0.000 0.343 100 F C 1.724 177.483 175.800 -0.068 0.000 1.302 100 F CA -0.757 57.160 58.000 -0.139 0.000 1.142 100 F CB 0.007 38.931 39.000 -0.126 0.000 1.524 100 F HN 0.470 nan 8.300 nan 0.000 0.668 101 A N 2.334 125.077 122.820 -0.127 0.000 1.969 101 A HA -0.073 4.250 4.320 0.005 0.000 0.218 101 A C 0.049 177.392 177.584 -0.402 0.000 1.169 101 A CA 1.199 52.996 52.037 -0.401 0.000 0.635 101 A CB -0.378 18.103 19.000 -0.864 0.000 0.810 101 A HN 0.408 nan 8.150 nan 0.000 0.445 102 Y N -2.941 117.338 120.300 -0.034 0.000 2.446 102 Y HA 0.559 5.112 4.550 0.005 0.000 0.345 102 Y C -0.843 175.021 175.900 -0.061 0.000 0.984 102 Y CA -1.694 56.391 58.100 -0.025 0.000 1.058 102 Y CB 0.930 39.238 38.460 -0.253 0.000 1.220 102 Y HN 0.265 nan 8.280 nan 0.000 0.455 103 W N 0.381 121.721 121.300 0.067 0.000 2.950 103 W HA 0.718 5.382 4.660 0.006 0.000 0.340 103 W C 0.284 176.824 176.519 0.035 0.000 1.139 103 W CA -1.271 56.073 57.345 -0.003 0.000 1.188 103 W CB 1.688 31.103 29.460 -0.075 0.000 1.426 103 W HN 0.723 nan 8.180 nan 0.000 0.531 104 G N 0.526 109.490 108.800 0.273 0.000 2.543 104 G HA2 0.217 4.180 3.960 0.005 0.000 0.290 104 G HA3 0.217 4.180 3.960 0.005 0.000 0.290 104 G C 0.294 175.384 174.900 0.317 0.000 1.310 104 G CA -0.318 44.917 45.100 0.225 0.000 1.025 104 G HN 0.420 nan 8.290 nan 0.000 0.502 105 Q N -0.499 119.450 119.800 0.249 0.000 2.378 105 Q HA 0.181 4.524 4.340 0.005 0.000 0.205 105 Q C 1.267 177.473 176.000 0.344 0.000 0.954 105 Q CA 0.928 56.882 55.803 0.252 0.000 0.901 105 Q CB 0.113 28.941 28.738 0.150 0.000 0.981 105 Q HN 1.158 nan 8.270 nan 0.000 0.483 106 G N 0.542 109.534 108.800 0.319 0.000 2.692 106 G HA2 -0.155 3.808 3.960 0.005 0.000 0.686 106 G HA3 -0.155 3.808 3.960 0.005 0.000 0.686 106 G C -0.829 174.095 174.900 0.041 0.000 1.243 106 G CA -0.124 45.026 45.100 0.082 0.000 0.782 106 G HN 0.106 nan 8.290 nan 0.000 0.625 107 T N 0.461 115.022 114.554 0.013 0.000 2.916 107 T HA 0.572 4.925 4.350 0.005 0.000 0.298 107 T C -0.473 174.240 174.700 0.022 0.000 1.031 107 T CA -0.438 61.680 62.100 0.031 0.000 0.993 107 T CB 1.253 70.156 68.868 0.058 0.000 1.045 107 T HN 1.550 nan 8.240 nan 0.000 0.454 108 L N 6.495 127.719 121.223 0.002 0.000 2.281 108 L HA 0.655 4.998 4.340 0.005 0.000 0.285 108 L C -0.869 176.004 176.870 0.004 0.000 1.074 108 L CA -0.001 54.847 54.840 0.014 0.000 0.817 108 L CB 0.722 42.775 42.059 -0.011 0.000 1.168 108 L HN 0.450 nan 8.230 nan 0.000 0.434 109 V N 4.580 124.526 119.914 0.054 0.000 2.370 109 V HA 0.471 4.594 4.120 0.005 0.000 0.283 109 V C 0.086 176.207 176.094 0.045 0.000 1.023 109 V CA -0.441 61.854 62.300 -0.009 0.000 0.857 109 V CB 1.480 33.227 31.823 -0.126 0.000 0.985 109 V HN 0.841 nan 8.190 nan 0.000 0.443 110 T N 4.636 119.199 114.554 0.015 0.000 2.791 110 T HA 0.447 4.801 4.350 0.005 0.000 0.288 110 T C -0.300 174.441 174.700 0.067 0.000 0.999 110 T CA -0.331 61.798 62.100 0.048 0.000 0.952 110 T CB 1.391 70.261 68.868 0.004 0.000 0.938 110 T HN 0.317 nan 8.240 nan 0.000 0.444 111 V N 3.624 123.593 119.914 0.090 0.000 2.333 111 V HA 0.729 4.852 4.120 0.005 0.000 0.274 111 V C 0.170 176.333 176.094 0.114 0.000 1.028 111 V CA -0.285 62.065 62.300 0.084 0.000 0.851 111 V CB 0.907 32.776 31.823 0.076 0.000 1.000 111 V HN 0.916 nan 8.190 nan 0.000 0.456 112 S N 3.473 119.250 115.700 0.128 0.000 2.543 112 S HA 0.646 5.119 4.470 0.005 0.000 0.274 112 S C 0.441 175.104 174.600 0.105 0.000 1.149 112 S CA 0.230 58.516 58.200 0.142 0.000 0.866 112 S CB 1.975 65.343 63.200 0.279 0.000 1.111 112 S HN 0.897 nan 8.310 nan 0.000 0.457 113 A N 2.135 124.984 122.820 0.048 0.000 2.251 113 A HA 0.682 5.005 4.320 0.005 0.000 0.209 113 A C 1.128 178.708 177.584 -0.008 0.000 1.187 113 A CA 0.695 52.744 52.037 0.020 0.000 0.823 113 A CB -0.776 18.224 19.000 -0.001 0.000 0.846 113 A HN 1.337 nan 8.150 nan 0.000 0.486 114 A N 0.591 123.382 122.820 -0.049 0.000 2.386 114 A HA 0.518 4.841 4.320 0.005 0.000 0.246 114 A C 0.812 178.384 177.584 -0.021 0.000 1.089 114 A CA 0.391 52.316 52.037 -0.187 0.000 0.790 114 A CB -0.003 18.601 19.000 -0.660 0.000 1.042 114 A HN 0.973 nan 8.150 nan 0.000 0.497 115 S N -0.049 115.633 115.700 -0.030 0.000 2.638 115 S HA 0.590 5.063 4.470 0.005 0.000 0.298 115 S C -0.006 174.733 174.600 0.231 0.000 1.111 115 S CA -0.476 57.784 58.200 0.100 0.000 1.027 115 S CB 0.991 64.221 63.200 0.049 0.000 1.064 115 S HN 0.699 nan 8.310 nan 0.000 0.525 116 T N 3.042 117.741 114.554 0.240 0.000 2.867 116 T HA 0.376 4.730 4.350 0.005 0.000 0.297 116 T C -0.278 174.576 174.700 0.257 0.000 0.989 116 T CA 0.255 62.528 62.100 0.287 0.000 1.159 116 T CB -0.002 68.972 68.868 0.177 0.000 0.928 116 T HN 0.732 nan 8.240 nan 0.000 0.538 117 T N 6.408 121.166 114.554 0.341 0.000 2.921 117 T HA 0.485 4.838 4.350 0.005 0.000 0.297 117 T C -2.594 172.259 174.700 0.255 0.000 1.013 117 T CA -1.268 60.978 62.100 0.244 0.000 0.990 117 T CB 2.130 71.109 68.868 0.185 0.000 1.023 117 T HN 0.315 nan 8.240 nan 0.000 0.447 118 P HA 0.379 nan 4.420 nan 0.000 0.276 118 P C -2.767 174.546 177.300 0.022 0.000 1.244 118 P CA -1.714 61.454 63.100 0.113 0.000 0.801 118 P CB 0.147 31.911 31.700 0.106 0.000 1.006 119 P HA 0.226 nan 4.420 nan 0.000 0.281 119 P C -0.634 176.617 177.300 -0.081 0.000 1.264 119 P CA -0.392 62.684 63.100 -0.039 0.000 0.824 119 P CB 0.918 32.514 31.700 -0.173 0.000 1.092 120 S N -0.241 115.392 115.700 -0.111 0.000 2.501 120 S HA 0.484 4.958 4.470 0.005 0.000 0.301 120 S C -0.442 173.886 174.600 -0.453 0.000 1.096 120 S CA -0.583 57.444 58.200 -0.289 0.000 1.063 120 S CB 1.009 64.041 63.200 -0.279 0.000 1.042 120 S HN 0.203 nan 8.310 nan 0.000 0.494 121 V N 4.027 123.608 119.914 -0.556 0.000 2.444 121 V HA 0.453 4.576 4.120 0.005 0.000 0.294 121 V C -1.616 174.181 176.094 -0.496 0.000 1.022 121 V CA -0.662 61.382 62.300 -0.427 0.000 0.850 121 V CB 0.809 32.486 31.823 -0.243 0.000 0.992 121 V HN 0.814 nan 8.190 nan 0.000 0.426 122 Y N 6.206 126.511 120.300 0.009 0.000 2.341 122 Y HA 0.553 5.107 4.550 0.005 0.000 0.338 122 Y C -2.207 173.711 175.900 0.030 0.000 0.965 122 Y CA -3.145 54.968 58.100 0.022 0.000 1.108 122 Y CB 2.029 40.507 38.460 0.030 0.000 1.180 122 Y HN 0.415 nan 8.280 nan 0.000 0.458 123 P HA 0.262 nan 4.420 nan 0.000 0.278 123 P C -0.971 176.416 177.300 0.145 0.000 1.238 123 P CA -0.188 62.999 63.100 0.146 0.000 0.794 123 P CB 1.655 33.434 31.700 0.133 0.000 0.955 124 L N 2.039 123.337 121.223 0.125 0.000 2.345 124 L HA 0.619 4.963 4.340 0.005 0.000 0.274 124 L C 0.285 177.161 176.870 0.011 0.000 0.999 124 L CA -0.733 54.154 54.840 0.077 0.000 0.849 124 L CB 1.583 43.690 42.059 0.080 0.000 1.220 124 L HN 0.380 nan 8.230 nan 0.000 0.422 125 A N 4.526 127.357 122.820 0.018 0.000 2.320 125 A HA 0.923 5.246 4.320 0.005 0.000 0.334 125 A C -2.505 175.082 177.584 0.005 0.000 1.147 125 A CA -1.571 50.448 52.037 -0.030 0.000 0.820 125 A CB 0.755 19.834 19.000 0.133 0.000 1.218 125 A HN 0.426 nan 8.150 nan 0.000 0.482 126 P HA 0.191 nan 4.420 nan 0.000 0.268 126 P C 1.009 178.361 177.300 0.087 0.000 1.208 126 P CA 0.495 63.617 63.100 0.036 0.000 0.777 126 P CB 0.781 32.516 31.700 0.059 0.000 0.875 127 G N 0.950 109.786 108.800 0.061 0.000 2.473 127 G HA2 -0.065 3.898 3.960 0.005 0.000 0.212 127 G HA3 -0.065 3.898 3.960 0.005 0.000 0.212 127 G C 0.705 175.646 174.900 0.069 0.000 1.211 127 G CA 0.667 45.803 45.100 0.060 0.000 0.813 127 G HN 0.646 nan 8.290 nan 0.000 0.541 128 S N 0.022 115.757 115.700 0.059 0.000 2.618 128 S HA 0.512 4.986 4.470 0.005 0.000 0.254 128 S C 0.608 175.254 174.600 0.077 0.000 1.284 128 S CA 0.038 58.272 58.200 0.056 0.000 0.975 128 S CB 0.450 63.676 63.200 0.043 0.000 1.022 128 S HN 0.642 nan 8.310 nan 0.000 0.571 129 G N -0.934 107.903 108.800 0.062 0.000 2.371 129 G HA2 0.566 4.530 3.960 0.005 0.000 0.326 129 G HA3 0.566 4.530 3.960 0.005 0.000 0.326 129 G C 0.175 175.118 174.900 0.072 0.000 1.127 129 G CA -0.565 44.576 45.100 0.068 0.000 0.885 129 G HN 0.923 nan 8.290 nan 0.000 0.477 130 G N -0.251 108.605 108.800 0.094 0.000 2.491 130 G HA2 0.628 4.591 3.960 0.005 0.000 0.242 130 G HA3 0.628 4.591 3.960 0.005 0.000 0.242 130 G C 0.679 175.612 174.900 0.056 0.000 1.266 130 G CA 1.034 46.188 45.100 0.090 0.000 0.844 130 G HN 2.196 nan 8.290 nan 0.000 0.571 136 S N -0.161 115.553 115.700 0.023 0.000 2.382 136 S HA 0.188 4.662 4.470 0.005 0.000 0.228 136 S C 1.105 175.719 174.600 0.024 0.000 1.027 136 S CA 1.022 59.234 58.200 0.021 0.000 0.991 136 S CB -0.255 62.953 63.200 0.014 0.000 0.823 136 S HN 0.172 nan 8.310 nan 0.000 0.469 137 M N 1.206 120.818 119.600 0.020 0.000 2.598 137 M HA 0.571 5.054 4.480 0.005 0.000 0.317 137 M C -0.822 175.488 176.300 0.017 0.000 1.179 137 M CA -0.670 54.638 55.300 0.013 0.000 0.936 137 M CB 1.424 34.022 32.600 -0.004 0.000 1.713 137 M HN -0.003 nan 8.290 nan 0.000 0.460 138 V N 1.335 121.253 119.914 0.007 0.000 2.735 138 V HA 0.670 4.793 4.120 0.005 0.000 0.310 138 V C -0.848 175.185 176.094 -0.101 0.000 1.061 138 V CA -0.145 62.151 62.300 -0.008 0.000 0.913 138 V CB 2.374 34.247 31.823 0.083 0.000 1.005 138 V HN 0.946 nan 8.190 nan 0.000 0.428 139 T N 7.940 122.421 114.554 -0.121 0.000 2.771 139 T HA 0.652 5.005 4.350 0.005 0.000 0.281 139 T C -0.433 174.119 174.700 -0.247 0.000 0.982 139 T CA -0.165 61.836 62.100 -0.166 0.000 0.978 139 T CB 0.870 69.690 68.868 -0.080 0.000 0.930 139 T HN 0.539 nan 8.240 nan 0.000 0.447 140 L N 1.777 122.793 121.223 -0.344 0.000 2.286 140 L HA 0.965 5.308 4.340 0.005 0.000 0.265 140 L C 0.632 177.394 176.870 -0.180 0.000 1.012 140 L CA -1.046 53.576 54.840 -0.363 0.000 0.818 140 L CB 2.018 43.735 42.059 -0.571 0.000 1.337 140 L HN 0.768 nan 8.230 nan 0.000 0.438 141 G N -0.907 107.909 108.800 0.027 0.000 2.684 141 G HA2 0.562 4.525 3.960 0.005 0.000 0.290 141 G HA3 0.562 4.525 3.960 0.005 0.000 0.290 141 G C -2.281 172.850 174.900 0.385 0.000 1.425 141 G CA -0.353 44.889 45.100 0.238 0.000 0.822 141 G HN 0.606 nan 8.290 nan 0.000 0.482 142 c N 0.372 119.194 118.600 0.369 0.000 2.551 142 c HA 0.697 5.270 4.570 0.005 0.000 0.332 142 c C -0.922 173.258 174.090 0.151 0.000 1.139 142 c CA -0.689 55.753 56.329 0.188 0.000 1.328 142 c CB 0.412 42.903 42.510 -0.032 0.000 1.903 142 c HN 0.808 nan 8.230 nan 0.000 0.459 143 L N 6.608 127.916 121.223 0.142 0.000 2.282 143 L HA 0.786 5.129 4.340 0.005 0.000 0.288 143 L C -0.727 176.210 176.870 0.112 0.000 1.033 143 L CA 0.124 55.061 54.840 0.162 0.000 0.807 143 L CB 1.558 43.753 42.059 0.226 0.000 1.209 143 L HN 0.491 nan 8.230 nan 0.000 0.423 144 V N 6.123 126.103 119.914 0.111 0.000 2.349 144 V HA 0.539 4.662 4.120 0.005 0.000 0.284 144 V C -0.267 175.950 176.094 0.206 0.000 1.014 144 V CA -0.653 61.690 62.300 0.072 0.000 0.826 144 V CB 0.981 32.811 31.823 0.011 0.000 1.009 144 V HN 0.857 nan 8.190 nan 0.000 0.431 145 K N 2.516 123.022 120.400 0.175 0.000 2.480 145 K HA 0.828 5.151 4.320 0.005 0.000 0.258 145 K C 0.503 177.212 176.600 0.182 0.000 0.990 145 K CA -0.255 56.162 56.287 0.216 0.000 0.857 145 K CB 2.274 34.889 32.500 0.191 0.000 1.384 145 K HN 0.918 nan 8.250 nan 0.000 0.446 146 G N 0.430 109.304 108.800 0.122 0.000 2.143 146 G HA2 -0.281 3.683 3.960 0.005 0.000 0.249 146 G HA3 -0.281 3.683 3.960 0.005 0.000 0.249 146 G C -0.415 174.551 174.900 0.110 0.000 0.981 146 G CA 0.846 45.997 45.100 0.084 0.000 0.665 146 G HN 0.801 nan 8.290 nan 0.000 0.528 147 Y N -1.478 118.853 120.300 0.052 0.000 2.458 147 Y HA 0.857 5.411 4.550 0.005 0.000 0.322 147 Y C -0.341 175.736 175.900 0.295 0.000 1.259 147 Y CA -2.901 55.196 58.100 -0.005 0.000 1.302 147 Y CB 1.151 39.368 38.460 -0.405 0.000 1.314 147 Y HN 0.420 nan 8.280 nan 0.000 0.509 148 F N 2.804 122.913 119.950 0.266 0.000 2.669 148 F HA 0.506 5.036 4.527 0.005 0.000 0.315 148 F C -2.984 173.074 175.800 0.430 0.000 1.109 148 F CA -1.866 56.335 58.000 0.336 0.000 1.028 148 F CB 2.092 41.190 39.000 0.163 0.000 1.287 148 F HN 0.483 nan 8.300 nan 0.000 0.452 149 P HA 0.266 nan 4.420 nan 0.000 0.321 149 P C -0.954 176.324 177.300 -0.037 0.000 1.304 149 P CA -0.247 62.491 63.100 -0.603 0.000 0.759 149 P CB 1.317 32.644 31.700 -0.621 0.000 1.385 150 E N 0.088 120.129 120.200 -0.264 0.000 2.371 150 E HA 0.286 4.640 4.350 0.005 0.000 0.257 150 E C -1.766 174.789 176.600 -0.075 0.000 1.134 150 E CA -1.112 55.185 56.400 -0.172 0.000 0.919 150 E CB -0.009 29.470 29.700 -0.368 0.000 1.025 150 E HN 0.431 nan 8.360 nan 0.000 0.438 151 P HA 0.323 nan 4.420 nan 0.000 0.287 151 P C -0.955 176.322 177.300 -0.037 0.000 1.292 151 P CA -0.594 62.481 63.100 -0.041 0.000 0.879 151 P CB 1.465 33.134 31.700 -0.051 0.000 1.214 152 V N -3.005 116.827 119.914 -0.136 0.000 2.914 152 V HA 0.818 4.942 4.120 0.005 0.000 0.314 152 V C -0.094 175.915 176.094 -0.142 0.000 1.084 152 V CA -0.767 61.404 62.300 -0.216 0.000 0.963 152 V CB 1.196 32.701 31.823 -0.531 0.000 1.025 152 V HN 0.781 nan 8.190 nan 0.000 0.432 153 T N 0.505 114.986 114.554 -0.122 0.000 2.823 153 T HA 0.855 5.208 4.350 0.005 0.000 0.279 153 T C -0.459 174.169 174.700 -0.119 0.000 0.998 153 T CA -0.539 61.506 62.100 -0.092 0.000 0.994 153 T CB 1.521 70.348 68.868 -0.068 0.000 0.960 153 T HN 0.832 nan 8.240 nan 0.000 0.448 163 S N -0.296 115.426 115.700 0.035 0.000 3.477 163 S HA -0.169 4.304 4.470 0.005 0.000 0.357 163 S C 1.357 175.973 174.600 0.028 0.000 1.083 163 S CA 1.846 60.054 58.200 0.014 0.000 1.042 163 S CB -1.326 61.881 63.200 0.011 0.000 0.911 163 S HN 1.098 nan 8.310 nan 0.000 0.490 164 G N -0.452 108.380 108.800 0.052 0.000 2.234 164 G HA2 -0.143 3.820 3.960 0.005 0.000 0.235 164 G HA3 -0.143 3.820 3.960 0.005 0.000 0.235 164 G C 0.965 175.900 174.900 0.060 0.000 0.997 164 G CA 0.875 46.007 45.100 0.053 0.000 0.623 164 G HN 1.635 nan 8.290 nan 0.000 0.514 165 A N -0.084 122.773 122.820 0.063 0.000 1.940 165 A HA 0.396 4.720 4.320 0.005 0.000 0.219 165 A C 1.333 178.950 177.584 0.056 0.000 1.176 165 A CA 1.377 53.446 52.037 0.054 0.000 0.631 165 A CB -0.134 18.899 19.000 0.054 0.000 0.814 165 A HN 0.828 nan 8.150 nan 0.000 0.446 166 L N 0.852 122.128 121.223 0.088 0.000 2.255 166 L HA 0.262 4.605 4.340 0.005 0.000 0.289 166 L C 0.886 177.790 176.870 0.057 0.000 1.046 166 L CA 0.031 54.907 54.840 0.058 0.000 0.816 166 L CB 1.590 43.688 42.059 0.065 0.000 1.197 166 L HN 0.442 nan 8.230 nan 0.000 0.427 167 S N -1.659 114.044 115.700 0.005 0.000 2.769 167 S HA -0.047 4.427 4.470 0.005 0.000 0.258 167 S C 1.705 176.269 174.600 -0.061 0.000 1.080 167 S CA 0.272 58.469 58.200 -0.004 0.000 0.943 167 S CB 0.243 63.448 63.200 0.008 0.000 0.893 167 S HN 0.589 nan 8.310 nan 0.000 0.490 168 S N 2.747 118.405 115.700 -0.070 0.000 2.365 168 S HA 0.128 4.601 4.470 0.005 0.000 0.221 168 S C 1.371 175.876 174.600 -0.158 0.000 1.037 168 S CA 0.971 59.115 58.200 -0.092 0.000 1.060 168 S CB -1.593 61.565 63.200 -0.069 0.000 0.974 168 S HN 0.824 nan 8.310 nan 0.000 0.427 172 H N 1.764 120.773 119.070 -0.102 0.000 2.823 172 H HA 0.560 5.119 4.556 0.005 0.000 0.332 172 H C -0.719 174.453 175.328 -0.260 0.000 0.980 172 H CA -0.400 55.482 56.048 -0.276 0.000 1.286 172 H CB 2.245 31.758 29.762 -0.415 0.000 1.541 172 H HN 0.589 nan 8.280 nan 0.000 0.521 173 T N 5.151 119.626 114.554 -0.132 0.000 2.772 173 T HA 0.321 4.674 4.350 0.005 0.000 0.288 173 T C 0.203 174.826 174.700 -0.128 0.000 0.994 173 T CA -0.506 61.595 62.100 0.002 0.000 0.951 173 T CB 0.018 68.925 68.868 0.064 0.000 0.933 173 T HN 0.158 nan 8.240 nan 0.000 0.447 174 F N 3.418 123.438 119.950 0.117 0.000 2.382 174 F HA 0.420 4.951 4.527 0.005 0.000 0.331 174 F C -1.722 174.128 175.800 0.083 0.000 1.121 174 F CA -2.545 55.508 58.000 0.089 0.000 1.183 174 F CB -0.113 38.935 39.000 0.079 0.000 1.207 174 F HN 0.316 nan 8.300 nan 0.000 0.555 175 P HA 0.133 nan 4.420 nan 0.000 0.266 175 P C -0.811 176.606 177.300 0.195 0.000 1.195 175 P CA -0.152 63.050 63.100 0.170 0.000 0.768 175 P CB 0.436 32.223 31.700 0.145 0.000 0.838 176 A N 2.885 125.807 122.820 0.169 0.000 2.425 176 A HA 0.360 4.684 4.320 0.005 0.000 0.242 176 A C -0.171 177.565 177.584 0.255 0.000 1.077 176 A CA 0.007 52.174 52.037 0.217 0.000 0.781 176 A CB 0.109 19.201 19.000 0.154 0.000 1.020 176 A HN 0.383 nan 8.150 nan 0.000 0.494 177 V N 1.995 122.061 119.914 0.254 0.000 2.604 177 V HA 0.486 4.609 4.120 0.005 0.000 0.305 177 V C -0.607 175.561 176.094 0.124 0.000 1.043 177 V CA -0.545 61.859 62.300 0.174 0.000 0.888 177 V CB 1.489 33.370 31.823 0.097 0.000 0.995 177 V HN 0.824 nan 8.190 nan 0.000 0.429 178 L N 5.074 126.300 121.223 0.005 0.000 2.329 178 L HA 0.845 5.188 4.340 0.005 0.000 0.279 178 L C -0.310 176.476 176.870 -0.141 0.000 1.014 178 L CA 0.426 55.133 54.840 -0.221 0.000 0.814 178 L CB 1.648 43.442 42.059 -0.441 0.000 1.257 178 L HN 0.937 nan 8.230 nan 0.000 0.424 179 Q N 1.132 120.839 119.800 -0.156 0.000 2.816 179 Q HA 0.367 4.710 4.340 0.005 0.000 0.351 179 Q C 0.561 176.491 176.000 -0.117 0.000 0.761 179 Q CA -0.116 55.623 55.803 -0.105 0.000 0.852 179 Q CB 0.185 28.887 28.738 -0.060 0.000 1.280 179 Q HN 0.402 nan 8.270 nan 0.000 0.513 180 S N -0.983 114.666 115.700 -0.085 0.000 2.440 180 S HA -0.064 4.409 4.470 0.005 0.000 0.238 180 S C 0.105 174.656 174.600 -0.082 0.000 1.010 180 S CA 1.249 59.398 58.200 -0.084 0.000 0.972 180 S CB -0.555 62.609 63.200 -0.060 0.000 0.774 180 S HN 0.501 nan 8.310 nan 0.000 0.501 185 Y N 0.639 120.784 120.300 -0.259 0.000 2.309 185 Y HA 0.448 5.001 4.550 0.005 0.000 0.327 185 Y C 0.087 175.815 175.900 -0.287 0.000 1.172 185 Y CA 0.120 57.967 58.100 -0.421 0.000 1.280 185 Y CB 1.224 39.076 38.460 -1.013 0.000 1.234 185 Y HN 0.184 nan 8.280 nan 0.000 0.512 186 T N 5.388 120.009 114.554 0.112 0.000 2.881 186 T HA 0.540 4.893 4.350 0.005 0.000 0.291 186 T C -1.283 173.551 174.700 0.223 0.000 0.990 186 T CA -0.658 61.540 62.100 0.165 0.000 0.976 186 T CB 0.740 69.672 68.868 0.106 0.000 0.970 186 T HN 0.534 nan 8.240 nan 0.000 0.438 187 L N 3.075 124.462 121.223 0.274 0.000 2.401 187 L HA 0.866 5.209 4.340 0.005 0.000 0.266 187 L C -0.562 176.431 176.870 0.206 0.000 0.991 187 L CA -0.445 54.545 54.840 0.250 0.000 0.818 187 L CB 1.902 44.129 42.059 0.281 0.000 1.321 187 L HN 0.761 nan 8.230 nan 0.000 0.413 188 S N 1.994 117.829 115.700 0.226 0.000 2.599 188 S HA 0.810 5.283 4.470 0.005 0.000 0.294 188 S C -0.800 174.030 174.600 0.385 0.000 1.094 188 S CA -0.674 57.666 58.200 0.233 0.000 0.931 188 S CB 1.870 65.147 63.200 0.128 0.000 1.093 188 S HN 0.681 nan 8.310 nan 0.000 0.488 189 S N 0.744 116.674 115.700 0.383 0.000 2.548 189 S HA 0.779 5.252 4.470 0.005 0.000 0.276 189 S C -0.818 174.091 174.600 0.516 0.000 1.129 189 S CA -0.407 58.078 58.200 0.476 0.000 0.931 189 S CB 1.295 64.746 63.200 0.419 0.000 1.068 189 S HN 1.425 nan 8.310 nan 0.000 0.480 190 S N 2.444 118.397 115.700 0.421 0.000 2.599 190 S HA 0.885 5.358 4.470 0.005 0.000 0.294 190 S C -1.053 173.444 174.600 -0.172 0.000 1.094 190 S CA -0.733 57.574 58.200 0.178 0.000 0.931 190 S CB 1.605 64.945 63.200 0.233 0.000 1.093 190 S HN 1.180 nan 8.310 nan 0.000 0.488 191 V N 1.257 120.864 119.914 -0.511 0.000 2.808 191 V HA 0.699 4.823 4.120 0.005 0.000 0.308 191 V C -1.191 174.623 176.094 -0.467 0.000 1.099 191 V CA -0.125 61.744 62.300 -0.719 0.000 0.920 191 V CB 2.207 33.148 31.823 -1.470 0.000 1.014 191 V HN 1.138 nan 8.190 nan 0.000 0.425 192 T N 6.276 120.633 114.554 -0.327 0.000 2.770 192 T HA 0.693 5.046 4.350 0.005 0.000 0.283 192 T C -0.474 174.117 174.700 -0.182 0.000 0.988 192 T CA -0.251 61.723 62.100 -0.209 0.000 0.957 192 T CB 1.230 70.025 68.868 -0.122 0.000 0.930 192 T HN 1.130 nan 8.240 nan 0.000 0.443 193 V N 1.759 121.588 119.914 -0.141 0.000 3.102 193 V HA 0.815 4.939 4.120 0.005 0.000 0.312 193 V C -3.087 172.999 176.094 -0.013 0.000 1.135 193 V CA -3.417 58.837 62.300 -0.076 0.000 1.022 193 V CB 1.702 33.489 31.823 -0.059 0.000 1.056 193 V HN 0.449 nan 8.190 nan 0.000 0.436 194 P HA 0.175 nan 4.420 nan 0.000 0.269 194 P C 0.877 178.219 177.300 0.069 0.000 1.215 194 P CA 0.409 63.526 63.100 0.029 0.000 0.780 194 P CB 0.700 32.414 31.700 0.023 0.000 0.898 195 S N -0.080 115.662 115.700 0.070 0.000 2.555 195 S HA -0.039 4.434 4.470 0.005 0.000 0.230 195 S C 0.916 175.562 174.600 0.077 0.000 0.978 195 S CA 0.370 58.631 58.200 0.102 0.000 0.934 195 S CB -0.884 62.364 63.200 0.080 0.000 0.766 195 S HN 0.576 nan 8.310 nan 0.000 0.533 199 W N 5.004 126.300 121.300 -0.006 0.000 2.666 199 W HA 0.658 5.321 4.660 0.006 0.000 0.334 199 W C -2.826 173.695 176.519 0.004 0.000 1.051 199 W CA -1.963 55.384 57.345 0.002 0.000 1.224 199 W CB 1.469 30.927 29.460 -0.003 0.000 1.405 199 W HN -0.068 nan 8.180 nan 0.000 0.513 203 Q N 1.591 121.377 119.800 -0.023 0.000 2.205 203 Q HA 0.512 4.855 4.340 0.005 0.000 0.249 203 Q C -0.897 175.161 176.000 0.097 0.000 0.948 203 Q CA -0.127 55.699 55.803 0.039 0.000 0.895 203 Q CB 0.967 29.745 28.738 0.067 0.000 1.249 203 Q HN 0.159 nan 8.270 nan 0.000 0.458 204 T N 1.361 115.979 114.554 0.107 0.000 2.814 204 T HA 0.238 4.591 4.350 0.005 0.000 0.297 204 T C -0.380 174.453 174.700 0.222 0.000 0.956 204 T CA -0.257 61.937 62.100 0.156 0.000 1.123 204 T CB 0.313 69.245 68.868 0.107 0.000 0.902 204 T HN 0.207 nan 8.240 nan 0.000 0.528 205 V N 4.561 124.667 119.914 0.321 0.000 2.409 205 V HA 0.511 4.635 4.120 0.005 0.000 0.291 205 V C 0.352 176.630 176.094 0.308 0.000 1.020 205 V CA -0.584 61.907 62.300 0.317 0.000 0.848 205 V CB 1.919 33.920 31.823 0.297 0.000 0.990 205 V HN 0.972 nan 8.190 nan 0.000 0.430 209 N N 3.761 122.212 118.700 -0.415 0.000 2.446 209 N HA 0.673 5.417 4.740 0.005 0.000 0.265 209 N C -0.904 174.457 175.510 -0.247 0.000 0.975 209 N CA -0.563 52.339 53.050 -0.247 0.000 0.928 209 N CB 2.019 40.407 38.487 -0.165 0.000 1.160 209 N HN 0.533 nan 8.380 nan 0.000 0.495 210 V N 1.019 120.813 119.914 -0.202 0.000 2.495 210 V HA 0.852 4.975 4.120 0.005 0.000 0.298 210 V C -0.351 175.661 176.094 -0.137 0.000 1.031 210 V CA -0.811 61.376 62.300 -0.188 0.000 0.871 210 V CB 1.400 33.099 31.823 -0.207 0.000 0.988 210 V HN 0.785 nan 8.190 nan 0.000 0.432 211 A N 2.830 125.577 122.820 -0.122 0.000 2.371 211 A HA 0.709 5.032 4.320 0.005 0.000 0.311 211 A C -0.832 176.721 177.584 -0.051 0.000 1.068 211 A CA -0.509 51.481 52.037 -0.078 0.000 0.744 211 A CB 1.051 20.008 19.000 -0.071 0.000 1.239 211 A HN 0.995 nan 8.150 nan 0.000 0.435 212 H N 4.295 123.275 119.070 -0.150 0.000 2.736 212 H HA 0.283 4.843 4.556 0.005 0.000 0.271 212 H C -2.252 173.021 175.328 -0.092 0.000 1.184 212 H CA -1.978 53.975 56.048 -0.159 0.000 1.378 212 H CB 1.569 31.236 29.762 -0.158 0.000 1.428 212 H HN 0.375 nan 8.280 nan 0.000 0.500 213 P HA -0.209 nan 4.420 nan 0.000 0.216 213 P C 1.441 178.569 177.300 -0.287 0.000 1.157 213 P CA 2.121 65.098 63.100 -0.206 0.000 0.880 213 P CB 0.203 31.810 31.700 -0.155 0.000 0.791 214 A N -0.237 122.284 122.820 -0.498 0.000 1.948 214 A HA -0.208 4.116 4.320 0.005 0.000 0.220 214 A C 2.151 179.577 177.584 -0.263 0.000 1.177 214 A CA 2.540 54.341 52.037 -0.394 0.000 0.636 214 A CB -1.414 17.325 19.000 -0.436 0.000 0.815 214 A HN 0.385 nan 8.150 nan 0.000 0.449 215 S N -2.823 112.703 115.700 -0.289 0.000 2.539 215 S HA 0.308 4.781 4.470 0.005 0.000 0.221 215 S C 0.605 175.199 174.600 -0.010 0.000 0.987 215 S CA 0.762 58.951 58.200 -0.018 0.000 0.929 215 S CB -0.055 63.267 63.200 0.203 0.000 0.832 215 S HN 0.788 nan 8.310 nan 0.000 0.492 216 S N 0.989 116.652 115.700 -0.061 0.000 3.521 216 S HA -0.137 4.336 4.470 0.005 0.000 0.328 216 S C 0.192 174.788 174.600 -0.007 0.000 1.165 216 S CA 1.032 59.210 58.200 -0.037 0.000 0.941 216 S CB -2.374 60.809 63.200 -0.028 0.000 0.951 216 S HN 0.783 nan 8.310 nan 0.000 0.539 217 T N 1.977 116.545 114.554 0.024 0.000 2.882 217 T HA 0.543 4.896 4.350 0.005 0.000 0.287 217 T C 0.019 174.716 174.700 -0.004 0.000 0.992 217 T CA -0.216 61.900 62.100 0.026 0.000 1.076 217 T CB 1.365 70.271 68.868 0.063 0.000 0.961 217 T HN 0.326 nan 8.240 nan 0.000 0.490 218 Q N 1.477 121.263 119.800 -0.024 0.000 2.285 218 Q HA 0.645 4.988 4.340 0.005 0.000 0.269 218 Q C -1.629 174.339 176.000 -0.055 0.000 1.030 218 Q CA -0.666 55.110 55.803 -0.045 0.000 0.788 218 Q CB 2.407 31.121 28.738 -0.040 0.000 1.266 218 Q HN 0.433 nan 8.270 nan 0.000 0.438 219 V N 2.187 122.054 119.914 -0.078 0.000 2.686 219 V HA 0.439 4.562 4.120 0.005 0.000 0.306 219 V C -1.296 174.738 176.094 -0.100 0.000 1.065 219 V CA -0.868 61.381 62.300 -0.085 0.000 0.894 219 V CB 2.300 34.059 31.823 -0.107 0.000 1.004 219 V HN 0.720 nan 8.190 nan 0.000 0.424 220 D N 3.817 124.170 120.400 -0.079 0.000 2.481 220 D HA 0.466 5.109 4.640 0.005 0.000 0.246 220 D C -0.588 175.676 176.300 -0.059 0.000 1.109 220 D CA -0.490 53.462 54.000 -0.079 0.000 0.845 220 D CB 2.118 42.888 40.800 -0.050 0.000 1.160 220 D HN 0.244 nan 8.370 nan 0.000 0.534 221 K N 1.702 122.058 120.400 -0.073 0.000 2.376 221 K HA 0.287 4.611 4.320 0.005 0.000 0.257 221 K C -0.084 176.521 176.600 0.009 0.000 0.939 221 K CA -0.660 55.608 56.287 -0.030 0.000 0.809 221 K CB 2.983 35.457 32.500 -0.043 0.000 1.121 221 K HN 0.278 nan 8.250 nan 0.000 0.425 222 K N 4.074 124.509 120.400 0.059 0.000 2.174 222 K HA 0.264 4.588 4.320 0.005 0.000 0.275 222 K C 0.156 176.856 176.600 0.167 0.000 1.015 222 K CA -0.530 55.827 56.287 0.117 0.000 0.933 222 K CB 0.633 33.202 32.500 0.115 0.000 1.025 222 K HN 0.341 nan 8.250 nan 0.000 0.463 227 P HA 0.309 nan 4.420 nan 0.000 0.264 227 P C -0.582 176.825 177.300 0.178 0.000 1.193 227 P CA 0.064 63.332 63.100 0.281 0.000 0.763 227 P CB 0.341 32.028 31.700 -0.021 0.000 0.810 228 K N 0.000 120.507 120.400 0.178 0.000 2.780 228 K HA 0.000 4.323 4.320 0.005 0.000 0.191 228 K CA 0.000 56.353 56.287 0.111 0.000 0.838 228 K CB 0.000 32.560 32.500 0.100 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543