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 1ux2_1_J DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.346 176.600 -0.424 0.000 1.382 0 E CA 0.000 56.194 56.400 -0.343 0.000 0.976 0 E CB 0.000 29.408 29.700 -0.487 0.000 0.812 1 F N 3.497 123.478 119.950 0.053 0.000 2.402 1 F HA 0.284 4.811 4.527 0.000 0.000 0.355 1 F C 0.148 175.935 175.800 -0.023 0.000 1.123 1 F CA -1.120 56.879 58.000 -0.002 0.000 1.021 1 F CB 1.007 39.985 39.000 -0.037 0.000 1.160 1 F HN -0.012 nan 8.300 nan 0.000 0.451 2 D N 1.455 121.929 120.400 0.124 0.000 2.451 2 D HA 0.252 4.892 4.640 0.000 0.000 0.259 2 D C 1.066 177.366 176.300 -0.000 0.000 1.201 2 D CA -0.634 53.399 54.000 0.054 0.000 1.028 2 D CB 0.678 41.493 40.800 0.024 0.000 1.095 2 D HN 0.437 nan 8.370 nan 0.000 0.539 3 R N -0.402 120.084 120.500 -0.023 0.000 2.127 3 R HA -0.089 4.251 4.340 0.000 0.000 0.238 3 R C 2.054 178.306 176.300 -0.080 0.000 1.134 3 R CA 1.480 57.536 56.100 -0.072 0.000 0.975 3 R CB -0.517 29.758 30.300 -0.042 0.000 0.865 3 R HN 0.592 nan 8.270 nan 0.000 0.447 4 A N 1.431 124.226 122.820 -0.042 0.000 1.902 4 A HA -0.196 4.124 4.320 0.000 0.000 0.217 4 A C 1.506 179.080 177.584 -0.017 0.000 1.181 4 A CA 1.759 53.778 52.037 -0.032 0.000 0.623 4 A CB -0.310 18.670 19.000 -0.033 0.000 0.818 4 A HN 0.167 nan 8.150 nan 0.000 0.443 5 D N 0.071 120.463 120.400 -0.014 0.000 2.117 5 D HA -0.106 4.534 4.640 0.000 0.000 0.198 5 D C 1.887 178.135 176.300 -0.087 0.000 0.982 5 D CA 1.222 55.236 54.000 0.023 0.000 0.828 5 D CB -0.379 40.501 40.800 0.133 0.000 0.967 5 D HN 0.526 nan 8.370 nan 0.000 0.464 6 I N 0.488 120.901 120.570 -0.261 0.000 2.179 6 I HA -0.244 3.926 4.170 0.000 0.000 0.242 6 I C 2.422 178.325 176.117 -0.356 0.000 1.088 6 I CA 0.773 61.745 61.300 -0.547 0.000 1.357 6 I CB -0.151 37.305 38.000 -0.906 0.000 1.051 6 I HN -0.052 nan 8.210 nan 0.000 0.409 7 L N -0.816 120.280 121.223 -0.212 0.000 2.093 7 L HA -0.235 4.105 4.340 0.000 0.000 0.208 7 L C 2.611 179.452 176.870 -0.048 0.000 1.085 7 L CA 1.269 56.036 54.840 -0.122 0.000 0.755 7 L CB -0.679 41.335 42.059 -0.075 0.000 0.904 7 L HN 0.218 nan 8.230 nan 0.000 0.435 8 Y N 1.349 121.574 120.300 -0.125 0.000 2.070 8 Y HA -0.325 4.225 4.550 0.000 0.000 0.280 8 Y C 2.512 178.354 175.900 -0.097 0.000 1.148 8 Y CA 1.935 59.980 58.100 -0.091 0.000 1.125 8 Y CB -0.320 38.097 38.460 -0.072 0.000 0.975 8 Y HN 0.230 nan 8.280 nan 0.000 0.492 9 N N 0.584 119.203 118.700 -0.135 0.000 2.069 9 N HA -0.218 4.522 4.740 0.000 0.000 0.191 9 N C 2.023 177.407 175.510 -0.210 0.000 1.031 9 N CA 2.062 54.977 53.050 -0.225 0.000 0.852 9 N CB -0.625 37.746 38.487 -0.193 0.000 1.018 9 N HN 0.475 nan 8.380 nan 0.000 0.423 10 I N 0.776 121.244 120.570 -0.170 0.000 2.226 10 I HA -0.214 3.956 4.170 0.000 0.000 0.245 10 I C 2.622 178.675 176.117 -0.107 0.000 1.100 10 I CA 0.920 62.156 61.300 -0.108 0.000 1.374 10 I CB -0.143 37.806 38.000 -0.084 0.000 1.057 10 I HN 0.112 nan 8.210 nan 0.000 0.413 11 R N 0.447 120.866 120.500 -0.136 0.000 2.115 11 R HA -0.151 4.189 4.340 0.000 0.000 0.230 11 R C 2.134 178.337 176.300 -0.161 0.000 1.111 11 R CA 1.085 57.113 56.100 -0.119 0.000 0.976 11 R CB 0.079 30.323 30.300 -0.093 0.000 0.870 11 R HN 0.385 nan 8.270 nan 0.000 0.445 12 Q N -0.822 118.814 119.800 -0.273 0.000 2.245 12 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 12 Q C 1.520 177.423 176.000 -0.162 0.000 0.955 12 Q CA 1.792 57.429 55.803 -0.277 0.000 0.870 12 Q CB 0.616 29.060 28.738 -0.490 0.000 0.945 12 Q HN 0.496 nan 8.270 nan 0.000 0.461 13 T N -4.814 109.663 114.554 -0.128 0.000 2.986 13 T HA 0.160 4.510 4.350 0.000 0.000 0.264 13 T C 0.778 175.457 174.700 -0.034 0.000 0.964 13 T CA -0.070 61.985 62.100 -0.074 0.000 0.895 13 T CB 0.284 69.109 68.868 -0.072 0.000 1.163 13 T HN -0.018 nan 8.240 nan 0.000 0.517 14 S N 1.577 117.261 115.700 -0.027 0.000 2.533 14 S HA 0.380 4.850 4.470 0.000 0.000 0.282 14 S C -0.113 174.503 174.600 0.027 0.000 1.304 14 S CA -0.543 57.668 58.200 0.018 0.000 1.063 14 S CB 0.108 63.327 63.200 0.031 0.000 0.881 14 S HN 0.454 nan 8.310 nan 0.000 0.493 15 R N 5.181 125.711 120.500 0.050 0.000 2.332 15 R HA 0.311 4.651 4.340 0.000 0.000 0.306 15 R C -1.982 174.388 176.300 0.117 0.000 1.117 15 R CA -1.834 54.299 56.100 0.056 0.000 1.108 15 R CB 1.048 31.366 30.300 0.031 0.000 1.126 15 R HN 0.476 nan 8.270 nan 0.000 0.548 16 P HA -0.094 nan 4.420 nan 0.000 0.226 16 P C -0.246 177.205 177.300 0.251 0.000 1.153 16 P CA 0.883 64.092 63.100 0.181 0.000 0.777 16 P CB 0.312 32.064 31.700 0.087 0.000 0.794 17 D N -1.483 119.032 120.400 0.192 0.000 2.355 17 D HA -0.008 4.632 4.640 0.000 0.000 0.218 17 D C 0.182 176.630 176.300 0.246 0.000 1.004 17 D CA 0.307 54.435 54.000 0.213 0.000 0.880 17 D CB -0.500 40.370 40.800 0.118 0.000 0.911 17 D HN 0.016 nan 8.370 nan 0.000 0.528 18 V N 1.936 121.954 119.914 0.173 0.000 2.328 18 V HA 0.201 4.321 4.120 0.000 0.000 0.278 18 V C 0.315 176.147 176.094 -0.436 0.000 1.021 18 V CA -1.176 61.100 62.300 -0.041 0.000 0.838 18 V CB 1.418 33.213 31.823 -0.045 0.000 0.999 18 V HN 0.154 nan 8.190 nan 0.000 0.447 19 I N 8.243 128.424 120.570 -0.647 0.000 2.668 19 I HA 0.154 4.324 4.170 0.000 0.000 0.285 19 I C -1.403 174.209 176.117 -0.843 0.000 1.168 19 I CA -1.205 59.304 61.300 -1.319 0.000 1.424 19 I CB 1.306 38.790 38.000 -0.860 0.000 1.377 19 I HN 0.490 nan 8.210 nan 0.000 0.560 20 P HA 0.073 nan 4.420 nan 0.000 0.230 20 P C -0.723 176.389 177.300 -0.313 0.000 1.791 20 P CA -0.318 62.534 63.100 -0.414 0.000 1.020 20 P CB -0.903 30.645 31.700 -0.254 0.000 1.977 21 T N -0.050 114.336 114.554 -0.281 0.000 2.832 21 T HA 0.270 4.620 4.350 0.000 0.000 0.296 21 T C 0.046 174.675 174.700 -0.119 0.000 0.968 21 T CA -0.625 61.362 62.100 -0.187 0.000 1.107 21 T CB 1.389 70.157 68.868 -0.168 0.000 0.916 21 T HN 0.339 nan 8.240 nan 0.000 0.517 22 Q N 2.823 122.572 119.800 -0.085 0.000 2.327 22 Q HA 0.251 4.591 4.340 0.000 0.000 0.270 22 Q C -0.311 175.664 176.000 -0.041 0.000 1.022 22 Q CA -0.889 54.881 55.803 -0.055 0.000 0.773 22 Q CB 0.774 29.486 28.738 -0.043 0.000 1.251 22 Q HN 0.621 nan 8.270 nan 0.000 0.457 23 R N 3.155 123.635 120.500 -0.034 0.000 3.405 23 R HA -0.225 4.115 4.340 0.000 0.000 0.258 23 R C -0.621 175.665 176.300 -0.023 0.000 1.030 23 R CA 1.285 57.370 56.100 -0.024 0.000 0.691 23 R CB -1.959 28.330 30.300 -0.018 0.000 1.093 23 R HN 1.083 nan 8.270 nan 0.000 0.448 24 D N -1.092 119.290 120.400 -0.030 0.000 2.983 24 D HA -0.197 4.443 4.640 0.000 0.000 0.225 24 D C -0.188 176.100 176.300 -0.021 0.000 1.174 24 D CA 1.643 55.627 54.000 -0.025 0.000 0.831 24 D CB -0.143 40.650 40.800 -0.013 0.000 1.104 24 D HN 0.499 nan 8.370 nan 0.000 0.421 25 R N 0.370 120.854 120.500 -0.027 0.000 2.500 25 R HA 0.521 4.861 4.340 0.000 0.000 0.277 25 R C -2.138 174.140 176.300 -0.036 0.000 1.026 25 R CA -1.536 54.551 56.100 -0.021 0.000 1.058 25 R CB 0.577 30.868 30.300 -0.015 0.000 1.078 25 R HN 0.071 nan 8.270 nan 0.000 0.509 26 P HA 0.015 nan 4.420 nan 0.000 0.272 26 P C -0.299 176.978 177.300 -0.039 0.000 1.223 26 P CA -0.237 62.839 63.100 -0.040 0.000 0.784 26 P CB 0.572 32.267 31.700 -0.008 0.000 0.923 27 V N 1.945 121.815 119.914 -0.073 0.000 2.521 27 V HA 0.208 4.329 4.120 0.000 0.000 0.286 27 V C 1.048 177.172 176.094 0.050 0.000 1.034 27 V CA -0.090 62.192 62.300 -0.029 0.000 1.045 27 V CB 0.050 31.811 31.823 -0.103 0.000 0.974 27 V HN 0.689 nan 8.190 nan 0.000 0.480 28 A N 5.950 128.824 122.820 0.091 0.000 2.343 28 A HA 0.596 4.916 4.320 0.000 0.000 0.305 28 A C -0.345 177.348 177.584 0.182 0.000 1.308 28 A CA -0.319 51.784 52.037 0.111 0.000 0.949 28 A CB 0.199 19.252 19.000 0.088 0.000 1.148 28 A HN 0.663 nan 8.150 nan 0.000 0.545 29 V N 3.233 123.252 119.914 0.175 0.000 2.347 29 V HA 0.288 4.408 4.120 0.000 0.000 0.280 29 V C 0.459 176.661 176.094 0.180 0.000 1.021 29 V CA -0.288 62.147 62.300 0.226 0.000 0.847 29 V CB 1.389 33.311 31.823 0.165 0.000 0.990 29 V HN 0.835 nan 8.190 nan 0.000 0.444 30 S N 4.029 119.850 115.700 0.202 0.000 2.499 30 S HA 0.626 5.096 4.470 0.000 0.000 0.279 30 S C -0.266 174.421 174.600 0.145 0.000 1.219 30 S CA -0.430 57.857 58.200 0.145 0.000 1.062 30 S CB 1.384 64.660 63.200 0.127 0.000 0.978 30 S HN 0.491 nan 8.310 nan 0.000 0.489 31 V N 2.893 122.868 119.914 0.101 0.000 2.531 31 V HA 0.681 4.801 4.120 0.000 0.000 0.301 31 V C -0.260 175.866 176.094 0.052 0.000 1.034 31 V CA -0.543 61.807 62.300 0.084 0.000 0.865 31 V CB 1.875 33.734 31.823 0.060 0.000 0.995 31 V HN 0.765 nan 8.190 nan 0.000 0.424 32 S N 5.082 120.813 115.700 0.052 0.000 2.677 32 S HA 0.684 5.154 4.470 0.000 0.000 0.283 32 S C -1.074 173.529 174.600 0.004 0.000 1.159 32 S CA -0.529 57.689 58.200 0.029 0.000 1.001 32 S CB 0.867 64.103 63.200 0.060 0.000 1.032 32 S HN 0.594 nan 8.310 nan 0.000 0.487 33 L N 4.661 125.822 121.223 -0.104 0.000 2.292 33 L HA 0.579 4.919 4.340 0.000 0.000 0.284 33 L C -0.158 176.551 176.870 -0.268 0.000 1.065 33 L CA -0.780 53.900 54.840 -0.267 0.000 0.806 33 L CB 0.934 42.572 42.059 -0.701 0.000 1.175 33 L HN 0.407 nan 8.230 nan 0.000 0.431 34 K N 4.277 124.585 120.400 -0.153 0.000 2.389 34 K HA 0.404 4.725 4.320 0.000 0.000 0.261 34 K C -0.753 175.728 176.600 -0.198 0.000 1.014 34 K CA -0.447 55.786 56.287 -0.089 0.000 0.920 34 K CB 1.114 33.679 32.500 0.109 0.000 1.149 34 K HN 0.197 nan 8.250 nan 0.000 0.444 35 F N 3.096 123.069 119.950 0.040 0.000 2.495 35 F HA 0.078 4.606 4.527 0.000 0.000 0.365 35 F C 1.716 177.619 175.800 0.172 0.000 1.090 35 F CA -0.203 57.868 58.000 0.118 0.000 1.235 35 F CB 0.476 39.514 39.000 0.063 0.000 1.119 35 F HN 0.345 nan 8.300 nan 0.000 0.562 36 I N 1.019 121.745 120.570 0.260 0.000 3.718 36 I HA 0.125 4.295 4.170 0.000 0.000 0.297 36 I C 0.382 176.394 176.117 -0.176 0.000 1.220 36 I CA 0.650 61.942 61.300 -0.014 0.000 1.381 36 I CB -0.400 37.500 38.000 -0.165 0.000 1.238 36 I HN 0.477 nan 8.210 nan 0.000 0.448 37 N N 0.235 118.957 118.700 0.036 0.000 2.484 37 N HA 0.472 5.212 4.740 0.000 0.000 0.269 37 N C -1.510 174.126 175.510 0.211 0.000 1.237 37 N CA -0.331 52.664 53.050 -0.091 0.000 0.838 37 N CB 3.004 41.435 38.487 -0.093 0.000 1.593 37 N HN -0.151 nan 8.380 nan 0.000 0.485 38 I N 3.032 123.733 120.570 0.218 0.000 2.410 38 I HA 0.298 4.468 4.170 0.000 0.000 0.286 38 I C 1.078 177.282 176.117 0.145 0.000 1.009 38 I CA -0.329 61.013 61.300 0.069 0.000 1.111 38 I CB 1.781 39.664 38.000 -0.195 0.000 1.262 38 I HN 0.430 nan 8.210 nan 0.000 0.443 39 L N 4.205 125.486 121.223 0.097 0.000 2.316 39 L HA 0.352 4.692 4.340 0.000 0.000 0.207 39 L C 0.604 177.587 176.870 0.189 0.000 1.070 39 L CA 0.604 55.533 54.840 0.149 0.000 0.820 39 L CB 0.318 42.435 42.059 0.097 0.000 0.992 39 L HN 0.570 nan 8.230 nan 0.000 0.466 40 E N -0.307 119.961 120.200 0.114 0.000 2.321 40 E HA 0.468 4.818 4.350 0.000 0.000 0.281 40 E C -1.763 174.868 176.600 0.052 0.000 0.910 40 E CA -0.282 56.199 56.400 0.135 0.000 0.770 40 E CB 3.039 32.800 29.700 0.101 0.000 1.225 40 E HN -0.275 nan 8.360 nan 0.000 0.417 41 V N 3.686 123.668 119.914 0.114 0.000 2.789 41 V HA 0.511 4.631 4.120 0.000 0.000 0.311 41 V C -0.853 175.322 176.094 0.133 0.000 1.073 41 V CA -0.827 61.519 62.300 0.077 0.000 0.921 41 V CB 2.175 34.009 31.823 0.018 0.000 1.009 41 V HN 0.615 nan 8.190 nan 0.000 0.426 42 N N 2.672 121.434 118.700 0.103 0.000 2.549 42 N HA 0.255 4.996 4.740 0.000 0.000 0.281 42 N C 0.426 175.982 175.510 0.077 0.000 1.084 42 N CA -0.299 52.805 53.050 0.090 0.000 0.862 42 N CB 2.193 40.724 38.487 0.072 0.000 1.333 42 N HN 0.816 nan 8.380 nan 0.000 0.523 43 E N 3.264 123.508 120.200 0.074 0.000 2.208 43 E HA -0.038 4.312 4.350 0.000 0.000 0.193 43 E C 1.371 177.996 176.600 0.041 0.000 0.988 43 E CA 0.596 57.028 56.400 0.053 0.000 0.828 43 E CB 0.365 30.091 29.700 0.044 0.000 0.763 43 E HN 0.572 nan 8.360 nan 0.000 0.478 44 I N 0.893 121.488 120.570 0.042 0.000 2.202 44 I HA -0.191 3.979 4.170 0.000 0.000 0.242 44 I C 2.633 178.771 176.117 0.035 0.000 1.091 44 I CA 1.696 63.016 61.300 0.034 0.000 1.368 44 I CB -1.643 36.377 38.000 0.033 0.000 1.058 44 I HN 0.201 nan 8.210 nan 0.000 0.410 45 T N -2.555 112.023 114.554 0.040 0.000 3.081 45 T HA 0.067 4.417 4.350 0.000 0.000 0.250 45 T C 0.793 175.520 174.700 0.046 0.000 1.100 45 T CA -0.073 62.051 62.100 0.040 0.000 1.038 45 T CB -0.273 68.618 68.868 0.039 0.000 0.962 45 T HN 0.240 nan 8.240 nan 0.000 0.516 46 N N 2.118 120.849 118.700 0.052 0.000 2.727 46 N HA -0.123 4.617 4.740 0.000 0.000 0.251 46 N C -1.076 174.479 175.510 0.075 0.000 1.040 46 N CA 0.797 53.884 53.050 0.061 0.000 0.712 46 N CB -1.170 37.349 38.487 0.053 0.000 0.912 46 N HN 0.766 nan 8.380 nan 0.000 0.545 47 E N -0.566 119.681 120.200 0.077 0.000 2.248 47 E HA 0.617 4.967 4.350 0.000 0.000 0.267 47 E C -0.156 176.496 176.600 0.087 0.000 0.877 47 E CA -1.007 55.443 56.400 0.084 0.000 0.759 47 E CB 2.395 32.132 29.700 0.061 0.000 1.182 47 E HN 0.135 nan 8.360 nan 0.000 0.418 48 V N -0.862 119.117 119.914 0.108 0.000 2.823 48 V HA 0.604 4.724 4.120 0.000 0.000 0.312 48 V C -0.911 175.250 176.094 0.112 0.000 1.072 48 V CA -0.854 61.489 62.300 0.071 0.000 0.937 48 V CB 2.098 33.920 31.823 -0.001 0.000 1.013 48 V HN 0.603 nan 8.190 nan 0.000 0.430 49 D N 2.172 122.611 120.400 0.065 0.000 2.381 49 D HA 0.664 5.304 4.640 0.000 0.000 0.235 49 D C -1.103 175.266 176.300 0.116 0.000 1.068 49 D CA -0.043 54.013 54.000 0.094 0.000 0.832 49 D CB 1.854 42.690 40.800 0.060 0.000 1.101 49 D HN 0.651 nan 8.370 nan 0.000 0.515 50 V N 3.739 123.794 119.914 0.236 0.000 2.962 50 V HA 0.575 4.695 4.120 0.000 0.000 0.313 50 V C -0.991 175.309 176.094 0.343 0.000 1.099 50 V CA -0.585 61.899 62.300 0.305 0.000 0.971 50 V CB 2.424 34.478 31.823 0.384 0.000 1.028 50 V HN 0.351 nan 8.190 nan 0.000 0.430 51 V N 6.015 126.115 119.914 0.309 0.000 2.487 51 V HA 0.672 4.793 4.120 0.000 0.000 0.298 51 V C -0.741 175.515 176.094 0.270 0.000 1.028 51 V CA -0.471 61.934 62.300 0.175 0.000 0.860 51 V CB 1.211 33.081 31.823 0.079 0.000 0.991 51 V HN 0.788 nan 8.190 nan 0.000 0.427 52 F N 1.720 121.719 119.950 0.082 0.000 2.631 52 F HA 0.788 5.315 4.527 0.000 0.000 0.308 52 F C -1.530 174.334 175.800 0.107 0.000 1.097 52 F CA -1.415 56.552 58.000 -0.055 0.000 0.952 52 F CB 1.238 40.046 39.000 -0.321 0.000 1.307 52 F HN 0.325 nan 8.300 nan 0.000 0.450 53 W N 2.638 123.946 121.300 0.013 0.000 2.335 53 W HA 0.399 5.059 4.660 0.000 0.000 0.306 53 W C -0.095 176.453 176.519 0.047 0.000 1.216 53 W CA -0.848 56.464 57.345 -0.055 0.000 1.237 53 W CB 0.968 30.390 29.460 -0.064 0.000 1.243 53 W HN 0.706 nan 8.180 nan 0.000 0.493 54 Q N 2.927 122.857 119.800 0.218 0.000 2.571 54 Q HA 0.071 4.411 4.340 0.000 0.000 0.222 54 Q C 0.102 176.139 176.000 0.062 0.000 1.167 54 Q CA -0.176 55.744 55.803 0.195 0.000 0.966 54 Q CB 0.413 29.275 28.738 0.206 0.000 1.274 54 Q HN 0.428 nan 8.270 nan 0.000 0.552 55 Q N 2.503 122.365 119.800 0.102 0.000 2.307 55 Q HA 0.122 4.462 4.340 0.000 0.000 0.261 55 Q C -1.114 174.951 176.000 0.108 0.000 1.051 55 Q CA 0.372 56.223 55.803 0.080 0.000 0.911 55 Q CB 0.613 29.423 28.738 0.120 0.000 1.227 55 Q HN 0.434 nan 8.270 nan 0.000 0.418 56 T N 3.452 118.092 114.554 0.143 0.000 2.809 56 T HA 0.451 4.802 4.350 0.000 0.000 0.284 56 T C -0.454 174.447 174.700 0.335 0.000 0.992 56 T CA -0.700 61.571 62.100 0.285 0.000 0.957 56 T CB 1.454 70.562 68.868 0.400 0.000 0.942 56 T HN 0.654 nan 8.240 nan 0.000 0.439 57 T N 0.458 115.208 114.554 0.326 0.000 2.893 57 T HA 0.863 5.213 4.350 0.000 0.000 0.291 57 T C -1.288 173.670 174.700 0.430 0.000 1.028 57 T CA -1.012 61.211 62.100 0.206 0.000 0.995 57 T CB 1.706 70.613 68.868 0.064 0.000 1.051 57 T HN 0.915 nan 8.240 nan 0.000 0.470 58 W N 0.123 121.488 121.300 0.108 0.000 3.059 58 W HA 0.719 5.379 4.660 0.000 0.000 0.329 58 W C -1.396 175.181 176.519 0.095 0.000 1.246 58 W CA -0.955 56.461 57.345 0.118 0.000 1.190 58 W CB 0.798 30.378 29.460 0.201 0.000 1.423 58 W HN 0.768 nan 8.180 nan 0.000 0.571 59 S N 1.328 117.173 115.700 0.241 0.000 2.489 59 S HA 0.449 4.919 4.470 0.000 0.000 0.291 59 S C -1.411 173.322 174.600 0.222 0.000 1.151 59 S CA -0.316 57.942 58.200 0.097 0.000 1.082 59 S CB 0.974 64.212 63.200 0.062 0.000 1.019 59 S HN 0.517 nan 8.310 nan 0.000 0.492 60 D N 2.802 123.278 120.400 0.127 0.000 2.358 60 D HA 0.373 5.013 4.640 0.000 0.000 0.253 60 D C 0.578 176.914 176.300 0.060 0.000 1.288 60 D CA -0.504 53.586 54.000 0.149 0.000 0.950 60 D CB 1.011 41.984 40.800 0.287 0.000 1.197 60 D HN 0.403 nan 8.370 nan 0.000 0.550 61 R N 0.464 120.979 120.500 0.025 0.000 2.237 61 R HA -0.014 4.326 4.340 0.000 0.000 0.219 61 R C 1.962 178.270 176.300 0.013 0.000 1.080 61 R CA 1.353 57.455 56.100 0.003 0.000 0.995 61 R CB -0.458 29.836 30.300 -0.010 0.000 0.875 61 R HN 0.511 nan 8.270 nan 0.000 0.462 62 T N -2.633 111.935 114.554 0.023 0.000 3.113 62 T HA 0.034 4.384 4.350 0.000 0.000 0.263 62 T C 1.486 176.217 174.700 0.052 0.000 1.143 62 T CA 0.630 62.745 62.100 0.026 0.000 1.090 62 T CB -0.070 68.807 68.868 0.015 0.000 0.922 62 T HN 0.154 nan 8.240 nan 0.000 0.521 63 L N 0.322 121.590 121.223 0.076 0.000 2.513 63 L HA 0.457 4.797 4.340 0.000 0.000 0.222 63 L C 1.763 178.755 176.870 0.203 0.000 1.096 63 L CA -0.297 54.621 54.840 0.129 0.000 0.857 63 L CB -0.485 41.657 42.059 0.137 0.000 1.026 63 L HN 0.280 nan 8.230 nan 0.000 0.469 64 A N 0.767 123.642 122.820 0.092 0.000 2.483 64 A HA 0.207 4.527 4.320 0.000 0.000 0.238 64 A C -0.773 176.902 177.584 0.152 0.000 1.070 64 A CA 0.098 52.140 52.037 0.008 0.000 0.770 64 A CB -0.181 18.776 19.000 -0.073 0.000 1.008 64 A HN 0.412 nan 8.150 nan 0.000 0.497 65 W N 1.231 122.500 121.300 -0.052 0.000 3.062 65 W HA 0.556 5.216 4.660 0.000 0.000 0.336 65 W C -0.685 175.847 176.519 0.022 0.000 1.224 65 W CA -1.138 56.166 57.345 -0.069 0.000 1.159 65 W CB 0.970 30.323 29.460 -0.179 0.000 1.454 65 W HN 0.524 nan 8.180 nan 0.000 0.569 66 N N 1.626 120.502 118.700 0.293 0.000 2.399 66 N HA 0.068 4.808 4.740 0.000 0.000 0.259 66 N C 0.283 176.012 175.510 0.366 0.000 1.160 66 N CA 0.596 53.796 53.050 0.250 0.000 0.946 66 N CB 0.981 39.670 38.487 0.336 0.000 1.156 66 N HN 0.573 nan 8.380 nan 0.000 0.489 67 S N 0.885 116.642 115.700 0.095 0.000 2.561 67 S HA 0.019 4.489 4.470 0.000 0.000 0.245 67 S C 1.451 176.089 174.600 0.063 0.000 1.001 67 S CA -0.189 58.109 58.200 0.164 0.000 1.002 67 S CB -0.318 62.874 63.200 -0.013 0.000 0.805 67 S HN 0.459 nan 8.310 nan 0.000 0.458 68 S N 1.392 117.099 115.700 0.011 0.000 2.399 68 S HA -0.101 4.369 4.470 0.000 0.000 0.231 68 S C 0.932 175.257 174.600 -0.459 0.000 1.022 68 S CA 0.620 58.694 58.200 -0.211 0.000 0.983 68 S CB -0.696 62.375 63.200 -0.215 0.000 0.803 68 S HN 0.795 nan 8.310 nan 0.000 0.480 69 H N 0.307 119.419 119.070 0.071 0.000 2.637 69 H HA 0.550 5.106 4.556 0.000 0.000 0.245 69 H C -0.591 174.785 175.328 0.080 0.000 1.190 69 H CA -0.237 55.839 56.048 0.047 0.000 0.934 69 H CB 0.474 30.236 29.762 -0.001 0.000 1.950 69 H HN 0.277 nan 8.280 nan 0.000 0.614 70 S N 1.065 116.898 115.700 0.222 0.000 2.618 70 S HA 0.405 4.876 4.470 0.000 0.000 0.277 70 S C -2.664 172.101 174.600 0.275 0.000 1.138 70 S CA -1.259 57.105 58.200 0.274 0.000 0.844 70 S CB 2.590 66.061 63.200 0.453 0.000 1.127 70 S HN -0.007 nan 8.310 nan 0.000 0.474 71 P HA 0.064 nan 4.420 nan 0.000 0.265 71 P C -0.049 177.508 177.300 0.428 0.000 1.187 71 P CA 0.244 63.493 63.100 0.249 0.000 0.766 71 P CB 0.292 32.100 31.700 0.179 0.000 0.820 72 D N 1.715 122.284 120.400 0.282 0.000 2.369 72 D HA -0.004 4.636 4.640 0.000 0.000 0.211 72 D C -0.054 176.390 176.300 0.240 0.000 1.077 72 D CA 0.458 54.577 54.000 0.198 0.000 0.842 72 D CB 0.363 41.164 40.800 0.002 0.000 0.947 72 D HN 0.401 nan 8.370 nan 0.000 0.509 73 Q N -0.035 119.980 119.800 0.359 0.000 2.340 73 Q HA 0.509 4.849 4.340 0.000 0.000 0.276 73 Q C -1.256 174.892 176.000 0.247 0.000 1.048 73 Q CA -0.979 54.998 55.803 0.289 0.000 0.832 73 Q CB 3.314 32.124 28.738 0.121 0.000 1.373 73 Q HN 0.097 nan 8.270 nan 0.000 0.409 74 V N -1.706 118.333 119.914 0.209 0.000 3.078 74 V HA 0.743 4.863 4.120 0.000 0.000 0.311 74 V C -0.604 175.515 176.094 0.042 0.000 1.138 74 V CA -0.815 61.524 62.300 0.065 0.000 1.007 74 V CB 2.189 33.983 31.823 -0.047 0.000 1.045 74 V HN 0.668 nan 8.190 nan 0.000 0.432 75 S N 1.300 117.005 115.700 0.008 0.000 2.480 75 S HA 0.795 5.265 4.470 0.000 0.000 0.286 75 S C -0.397 174.194 174.600 -0.014 0.000 1.180 75 S CA -0.501 57.698 58.200 -0.002 0.000 1.075 75 S CB 1.303 64.498 63.200 -0.007 0.000 0.996 75 S HN 0.822 nan 8.310 nan 0.000 0.487 76 V N 4.895 124.800 119.914 -0.016 0.000 2.709 76 V HA 0.420 4.540 4.120 0.000 0.000 0.308 76 V C -2.525 173.548 176.094 -0.035 0.000 1.062 76 V CA -2.396 59.889 62.300 -0.025 0.000 0.901 76 V CB 1.805 33.617 31.823 -0.018 0.000 1.003 76 V HN 0.590 nan 8.190 nan 0.000 0.425 77 P HA 0.169 nan 4.420 nan 0.000 0.265 77 P C 1.161 178.416 177.300 -0.076 0.000 1.193 77 P CA -0.022 63.048 63.100 -0.050 0.000 0.765 77 P CB 0.436 32.113 31.700 -0.037 0.000 0.823 78 I N 0.889 121.378 120.570 -0.136 0.000 2.567 78 I HA -0.207 3.963 4.170 0.000 0.000 0.257 78 I C 1.665 177.711 176.117 -0.118 0.000 1.184 78 I CA 1.755 62.936 61.300 -0.198 0.000 1.451 78 I CB -0.798 36.940 38.000 -0.437 0.000 1.089 78 I HN 0.249 nan 8.210 nan 0.000 0.441 79 S N 0.567 116.218 115.700 -0.083 0.000 2.442 79 S HA -0.086 4.384 4.470 0.000 0.000 0.236 79 S C 1.805 176.388 174.600 -0.028 0.000 1.007 79 S CA 1.295 59.464 58.200 -0.052 0.000 0.965 79 S CB -0.638 62.538 63.200 -0.040 0.000 0.773 79 S HN 0.539 nan 8.310 nan 0.000 0.504 80 S N 0.828 116.513 115.700 -0.024 0.000 2.575 80 S HA 0.457 4.927 4.470 0.000 0.000 0.215 80 S C 0.149 174.766 174.600 0.029 0.000 0.966 80 S CA -0.223 57.973 58.200 -0.006 0.000 0.911 80 S CB -0.231 62.958 63.200 -0.018 0.000 0.780 80 S HN 0.440 nan 8.310 nan 0.000 0.514 81 L N -0.057 121.192 121.223 0.044 0.000 2.388 81 L HA 0.512 4.852 4.340 0.000 0.000 0.264 81 L C -0.813 176.158 176.870 0.168 0.000 0.998 81 L CA -0.990 53.929 54.840 0.132 0.000 0.817 81 L CB 1.497 43.643 42.059 0.146 0.000 1.338 81 L HN 0.315 nan 8.230 nan 0.000 0.414 82 W N 3.142 124.493 121.300 0.086 0.000 2.216 82 W HA 0.481 5.141 4.660 0.000 0.000 0.326 82 W C -1.086 175.446 176.519 0.023 0.000 1.319 82 W CA 0.012 57.376 57.345 0.032 0.000 1.213 82 W CB 0.728 30.198 29.460 0.016 0.000 1.171 82 W HN 0.096 nan 8.180 nan 0.000 0.557 83 V N 8.625 127.928 119.914 -1.018 0.000 2.735 83 V HA 0.400 4.521 4.120 0.000 0.000 0.310 83 V C -1.731 173.207 176.094 -1.928 0.000 1.061 83 V CA -2.227 59.335 62.300 -1.230 0.000 0.913 83 V CB 1.884 33.380 31.823 -0.546 0.000 1.005 83 V HN 0.498 nan 8.190 nan 0.000 0.428 84 P HA 0.073 nan 4.420 nan 0.000 0.265 84 P C -0.437 176.561 177.300 -0.502 0.000 1.193 84 P CA 0.003 62.426 63.100 -1.129 0.000 0.765 84 P CB 0.503 31.788 31.700 -0.692 0.000 0.823 85 D N 3.820 124.096 120.400 -0.206 0.000 2.885 85 D HA 0.032 4.672 4.640 0.000 0.000 0.234 85 D C 0.113 176.471 176.300 0.098 0.000 1.129 85 D CA 0.017 54.012 54.000 -0.009 0.000 0.991 85 D CB -0.743 40.135 40.800 0.131 0.000 1.137 85 D HN 0.283 nan 8.370 nan 0.000 0.459 86 L N 0.323 121.568 121.223 0.038 0.000 2.397 86 L HA 0.533 4.873 4.340 0.000 0.000 0.271 86 L C 0.525 177.469 176.870 0.125 0.000 1.148 86 L CA -0.581 54.323 54.840 0.106 0.000 0.825 86 L CB 1.089 43.186 42.059 0.065 0.000 1.117 86 L HN 0.276 nan 8.230 nan 0.000 0.456 87 A N 2.218 125.155 122.820 0.196 0.000 2.486 87 A HA 0.767 5.088 4.320 0.000 0.000 0.300 87 A C -0.633 177.069 177.584 0.196 0.000 1.048 87 A CA -0.563 51.573 52.037 0.165 0.000 0.696 87 A CB 1.570 20.637 19.000 0.112 0.000 1.278 87 A HN 0.732 nan 8.150 nan 0.000 0.405 88 A N 1.389 124.315 122.820 0.177 0.000 2.404 88 A HA 0.516 4.836 4.320 0.000 0.000 0.273 88 A C 0.298 178.078 177.584 0.326 0.000 1.144 88 A CA -0.291 51.873 52.037 0.212 0.000 0.806 88 A CB -0.319 18.933 19.000 0.419 0.000 1.080 88 A HN 0.811 nan 8.150 nan 0.000 0.509 89 Y N 2.147 122.574 120.300 0.211 0.000 2.224 89 Y HA -0.164 4.386 4.550 0.000 0.000 0.289 89 Y C 1.967 177.971 175.900 0.173 0.000 1.146 89 Y CA 1.820 60.048 58.100 0.214 0.000 1.182 89 Y CB -0.349 38.226 38.460 0.192 0.000 0.983 89 Y HN 0.848 nan 8.280 nan 0.000 0.524 90 N N 0.129 119.045 118.700 0.360 0.000 2.251 90 N HA 0.209 4.949 4.740 0.000 0.000 0.217 90 N C 0.160 175.845 175.510 0.291 0.000 1.124 90 N CA 0.319 53.545 53.050 0.292 0.000 0.843 90 N CB -0.250 38.395 38.487 0.263 0.000 1.024 90 N HN 0.035 nan 8.380 nan 0.000 0.501 91 A N 1.230 124.179 122.820 0.214 0.000 2.425 91 A HA 0.406 4.726 4.320 0.000 0.000 0.249 91 A C 1.135 178.655 177.584 -0.107 0.000 1.084 91 A CA -0.539 51.426 52.037 -0.120 0.000 0.781 91 A CB -0.096 18.805 19.000 -0.165 0.000 1.019 91 A HN 0.504 nan 8.150 nan 0.000 0.490 92 I N -0.012 120.449 120.570 -0.182 0.000 4.081 92 I HA 0.296 4.466 4.170 0.000 0.000 0.333 92 I C 0.357 176.399 176.117 -0.126 0.000 1.413 92 I CA 0.232 61.470 61.300 -0.104 0.000 1.110 92 I CB -0.053 37.917 38.000 -0.050 0.000 1.082 92 I HN 0.463 nan 8.210 nan 0.000 0.402 93 S N -0.076 115.512 115.700 -0.186 0.000 2.627 93 S HA 0.506 4.976 4.470 0.000 0.000 0.283 93 S C -0.675 173.830 174.600 -0.157 0.000 1.127 93 S CA -0.894 57.216 58.200 -0.150 0.000 0.863 93 S CB 2.138 65.253 63.200 -0.141 0.000 1.121 93 S HN 0.118 nan 8.310 nan 0.000 0.479 94 K N 1.647 121.976 120.400 -0.119 0.000 2.295 94 K HA 0.320 4.641 4.320 0.000 0.000 0.270 94 K C -2.457 174.084 176.600 -0.099 0.000 1.011 94 K CA -1.756 54.467 56.287 -0.107 0.000 0.953 94 K CB 0.305 32.753 32.500 -0.086 0.000 0.956 94 K HN 0.494 nan 8.250 nan 0.000 0.477 95 P HA 0.014 nan 4.420 nan 0.000 0.266 95 P C -0.872 176.386 177.300 -0.069 0.000 1.215 95 P CA 0.219 63.281 63.100 -0.063 0.000 0.763 95 P CB 0.372 32.058 31.700 -0.022 0.000 0.806 96 E N 3.269 123.420 120.200 -0.080 0.000 2.046 96 E HA 0.241 4.591 4.350 0.000 0.000 0.279 96 E C -0.807 175.743 176.600 -0.083 0.000 0.989 96 E CA -0.731 55.627 56.400 -0.069 0.000 0.798 96 E CB 0.574 30.239 29.700 -0.059 0.000 1.086 96 E HN 0.140 nan 8.360 nan 0.000 0.399 97 V N 7.086 126.961 119.914 -0.065 0.000 2.455 97 V HA 0.039 4.159 4.120 0.000 0.000 0.273 97 V C 1.184 177.245 176.094 -0.056 0.000 1.045 97 V CA 0.036 62.295 62.300 -0.068 0.000 0.976 97 V CB 1.028 32.834 31.823 -0.027 0.000 0.993 97 V HN 0.808 nan 8.190 nan 0.000 0.475 98 L N 3.792 124.975 121.223 -0.068 0.000 2.477 98 L HA 0.121 4.461 4.340 0.000 0.000 0.220 98 L C 1.186 178.029 176.870 -0.045 0.000 1.106 98 L CA 0.396 55.208 54.840 -0.047 0.000 0.851 98 L CB -0.150 41.887 42.059 -0.037 0.000 0.994 98 L HN 0.814 nan 8.230 nan 0.000 0.462 99 T N -3.130 111.388 114.554 -0.060 0.000 2.950 99 T HA 0.534 4.884 4.350 0.000 0.000 0.288 99 T C -2.569 172.112 174.700 -0.033 0.000 1.035 99 T CA -2.120 59.940 62.100 -0.066 0.000 1.028 99 T CB 1.223 70.013 68.868 -0.130 0.000 1.109 99 T HN -0.261 nan 8.240 nan 0.000 0.514 100 P HA 0.103 nan 4.420 nan 0.000 0.265 100 P C -0.228 177.095 177.300 0.038 0.000 1.193 100 P CA -0.136 62.962 63.100 -0.005 0.000 0.765 100 P CB 0.217 31.907 31.700 -0.017 0.000 0.823 101 Q N 2.817 122.647 119.800 0.050 0.000 3.181 101 Q HA 0.232 4.572 4.340 0.000 0.000 0.293 101 Q C -0.408 175.616 176.000 0.041 0.000 1.406 101 Q CA 0.103 55.966 55.803 0.099 0.000 1.026 101 Q CB -0.212 28.552 28.738 0.044 0.000 1.630 101 Q HN 0.467 nan 8.270 nan 0.000 0.553 102 L N 0.320 121.594 121.223 0.086 0.000 2.362 102 L HA 0.781 5.122 4.340 0.000 0.000 0.271 102 L C -0.255 176.668 176.870 0.088 0.000 1.002 102 L CA -0.970 53.887 54.840 0.029 0.000 0.818 102 L CB 1.814 43.880 42.059 0.011 0.000 1.298 102 L HN 0.255 nan 8.230 nan 0.000 0.420 103 A N 2.140 124.966 122.820 0.010 0.000 2.299 103 A HA 0.848 5.168 4.320 0.000 0.000 0.332 103 A C -0.790 176.797 177.584 0.005 0.000 1.131 103 A CA -0.606 51.460 52.037 0.050 0.000 0.844 103 A CB 1.517 20.495 19.000 -0.037 0.000 1.251 103 A HN 0.676 nan 8.150 nan 0.000 0.486 104 R N 0.093 120.585 120.500 -0.013 0.000 2.338 104 R HA 0.585 4.925 4.340 0.000 0.000 0.317 104 R C -1.603 174.670 176.300 -0.045 0.000 0.968 104 R CA -0.093 55.995 56.100 -0.019 0.000 0.849 104 R CB 1.135 31.420 30.300 -0.024 0.000 1.128 104 R HN 0.444 nan 8.270 nan 0.000 0.448 105 V N 5.378 125.303 119.914 0.018 0.000 2.448 105 V HA 0.437 4.557 4.120 0.000 0.000 0.295 105 V C -0.375 175.795 176.094 0.125 0.000 1.025 105 V CA -0.897 61.431 62.300 0.046 0.000 0.859 105 V CB 1.831 33.730 31.823 0.126 0.000 0.988 105 V HN 0.516 nan 8.190 nan 0.000 0.431 106 V N 3.661 123.561 119.914 -0.023 0.000 2.617 106 V HA 0.232 4.352 4.120 0.000 0.000 0.298 106 V C 1.513 177.324 176.094 -0.473 0.000 1.048 106 V CA 0.333 62.548 62.300 -0.143 0.000 0.964 106 V CB 1.808 33.543 31.823 -0.146 0.000 1.004 106 V HN 1.066 nan 8.190 nan 0.000 0.466 107 S N 1.354 116.487 115.700 -0.946 0.000 2.493 107 S HA -0.180 4.290 4.470 0.000 0.000 0.243 107 S C 1.064 175.156 174.600 -0.847 0.000 0.991 107 S CA 1.312 58.445 58.200 -1.778 0.000 0.957 107 S CB -0.485 61.697 63.200 -1.697 0.000 0.756 107 S HN 0.969 nan 8.310 nan 0.000 0.521 108 D N 0.032 120.151 120.400 -0.468 0.000 2.339 108 D HA 0.272 4.912 4.640 0.000 0.000 0.217 108 D C 1.323 177.512 176.300 -0.185 0.000 1.050 108 D CA 0.478 54.316 54.000 -0.271 0.000 0.856 108 D CB -0.568 40.119 40.800 -0.189 0.000 0.922 108 D HN 0.575 nan 8.370 nan 0.000 0.518 109 G N 0.126 108.811 108.800 -0.191 0.000 2.141 109 G HA2 -0.279 3.681 3.960 0.000 0.000 0.231 109 G HA3 -0.279 3.681 3.960 0.000 0.000 0.231 109 G C -0.100 174.734 174.900 -0.109 0.000 0.984 109 G CA 0.006 45.050 45.100 -0.093 0.000 0.660 109 G HN 0.481 nan 8.290 nan 0.000 0.525 110 E N 0.273 120.384 120.200 -0.148 0.000 2.289 110 E HA 0.554 4.904 4.350 0.000 0.000 0.278 110 E C 0.235 176.675 176.600 -0.268 0.000 1.032 110 E CA -0.304 55.987 56.400 -0.183 0.000 0.854 110 E CB 1.259 30.876 29.700 -0.138 0.000 1.046 110 E HN 0.320 nan 8.360 nan 0.000 0.409 111 V N 5.616 125.224 119.914 -0.510 0.000 2.513 111 V HA 0.432 4.552 4.120 0.000 0.000 0.299 111 V C -0.643 175.052 176.094 -0.665 0.000 1.035 111 V CA -0.883 60.993 62.300 -0.706 0.000 0.889 111 V CB 1.218 32.292 31.823 -1.249 0.000 0.988 111 V HN 0.513 nan 8.190 nan 0.000 0.440 112 L N 5.214 126.217 121.223 -0.367 0.000 2.377 112 L HA 0.533 4.873 4.340 0.000 0.000 0.270 112 L C -1.135 175.724 176.870 -0.019 0.000 0.991 112 L CA -0.422 54.315 54.840 -0.171 0.000 0.851 112 L CB 1.150 43.150 42.059 -0.099 0.000 1.218 112 L HN 0.606 nan 8.230 nan 0.000 0.420 113 Y N 4.582 124.833 120.300 -0.083 0.000 2.328 113 Y HA 0.645 5.196 4.550 0.000 0.000 0.333 113 Y C -0.632 175.286 175.900 0.031 0.000 0.958 113 Y CA -1.509 56.602 58.100 0.018 0.000 1.167 113 Y CB 1.914 40.482 38.460 0.181 0.000 1.151 113 Y HN 0.657 nan 8.280 nan 0.000 0.470 114 M N 10.539 129.944 119.600 -0.324 0.000 2.236 114 M HA 0.386 4.866 4.480 0.000 0.000 0.228 114 M C -2.834 173.139 176.300 -0.544 0.000 0.906 114 M CA -1.854 53.209 55.300 -0.395 0.000 0.761 114 M CB 0.667 33.100 32.600 -0.278 0.000 1.439 114 M HN 0.368 nan 8.290 nan 0.000 0.394 115 P HA 0.098 nan 4.420 nan 0.000 0.271 115 P C -0.688 176.425 177.300 -0.311 0.000 1.218 115 P CA -0.029 62.776 63.100 -0.491 0.000 0.780 115 P CB 1.245 32.645 31.700 -0.501 0.000 0.901 116 S N 2.316 117.874 115.700 -0.237 0.000 2.489 116 S HA 0.485 4.955 4.470 0.000 0.000 0.277 116 S C -0.218 174.276 174.600 -0.177 0.000 1.230 116 S CA -0.660 57.495 58.200 -0.074 0.000 1.053 116 S CB -0.595 62.638 63.200 0.056 0.000 0.955 116 S HN 0.257 nan 8.310 nan 0.000 0.488 117 I N 4.431 124.787 120.570 -0.357 0.000 2.545 117 I HA 0.483 4.653 4.170 0.000 0.000 0.292 117 I C 0.057 175.910 176.117 -0.440 0.000 1.040 117 I CA -0.785 60.242 61.300 -0.454 0.000 1.068 117 I CB 2.104 39.686 38.000 -0.696 0.000 1.251 117 I HN 0.514 nan 8.210 nan 0.000 0.424 118 R N 5.356 125.731 120.500 -0.208 0.000 2.338 118 R HA 0.566 4.906 4.340 0.000 0.000 0.317 118 R C -1.117 175.152 176.300 -0.051 0.000 0.968 118 R CA -0.336 55.712 56.100 -0.085 0.000 0.849 118 R CB 1.567 31.846 30.300 -0.035 0.000 1.128 118 R HN 0.722 nan 8.270 nan 0.000 0.448 119 Q N 3.117 122.952 119.800 0.059 0.000 2.391 119 Q HA 0.337 4.677 4.340 0.000 0.000 0.279 119 Q C -1.403 174.495 176.000 -0.170 0.000 1.028 119 Q CA -0.858 54.902 55.803 -0.072 0.000 0.836 119 Q CB 2.039 30.744 28.738 -0.055 0.000 1.414 119 Q HN 0.582 nan 8.270 nan 0.000 0.397 120 R N 1.566 121.844 120.500 -0.370 0.000 2.540 120 R HA 0.627 4.967 4.340 0.000 0.000 0.287 120 R C -1.064 174.872 176.300 -0.606 0.000 0.980 120 R CA -0.243 55.693 56.100 -0.274 0.000 0.966 120 R CB 1.037 31.263 30.300 -0.122 0.000 1.106 120 R HN 0.341 nan 8.270 nan 0.000 0.480 121 F N -0.603 119.376 119.950 0.048 0.000 2.576 121 F HA 0.279 4.806 4.527 0.000 0.000 0.313 121 F C 0.245 176.067 175.800 0.036 0.000 1.078 121 F CA -0.846 57.181 58.000 0.044 0.000 0.921 121 F CB 2.302 41.325 39.000 0.038 0.000 1.232 121 F HN 0.314 nan 8.300 nan 0.000 0.459 122 S N 2.515 118.351 115.700 0.226 0.000 2.422 122 S HA 0.756 5.226 4.470 0.000 0.000 0.298 122 S C -0.640 174.054 174.600 0.158 0.000 1.118 122 S CA -0.280 58.011 58.200 0.152 0.000 1.083 122 S CB -0.316 62.949 63.200 0.109 0.000 0.971 122 S HN 0.873 nan 8.310 nan 0.000 0.478 123 c N 2.432 121.107 118.600 0.125 0.000 3.284 123 c HA 0.592 5.162 4.570 0.000 0.000 0.348 123 c C -0.739 173.395 174.090 0.075 0.000 1.448 123 c CA -1.046 55.339 56.329 0.093 0.000 1.223 123 c CB 0.452 43.008 42.510 0.077 0.000 1.588 123 c HN 0.641 nan 8.230 nan 0.000 0.451 124 D N 0.668 121.100 120.400 0.054 0.000 2.363 124 D HA 0.342 4.982 4.640 0.000 0.000 0.263 124 D C 0.801 177.120 176.300 0.033 0.000 1.258 124 D CA 0.240 54.261 54.000 0.034 0.000 0.907 124 D CB 1.018 41.826 40.800 0.013 0.000 1.107 124 D HN 0.471 nan 8.370 nan 0.000 0.495 125 V N 2.596 122.529 119.914 0.030 0.000 3.621 125 V HA -0.004 4.116 4.120 0.000 0.000 0.285 125 V C 0.963 177.028 176.094 -0.049 0.000 1.346 125 V CA 0.145 62.455 62.300 0.016 0.000 1.104 125 V CB -0.453 31.415 31.823 0.074 0.000 0.913 125 V HN 0.622 nan 8.190 nan 0.000 0.432 126 S N 1.385 117.063 115.700 -0.037 0.000 2.552 126 S HA 0.395 4.866 4.470 0.000 0.000 0.289 126 S C 1.335 175.884 174.600 -0.085 0.000 1.304 126 S CA 0.579 58.752 58.200 -0.045 0.000 1.063 126 S CB 0.718 63.902 63.200 -0.027 0.000 0.848 126 S HN 1.354 nan 8.310 nan 0.000 0.499 127 G N 1.317 110.070 108.800 -0.078 0.000 2.176 127 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 127 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 127 G C 0.631 175.442 174.900 -0.148 0.000 0.979 127 G CA 0.204 45.245 45.100 -0.099 0.000 0.641 127 G HN 1.436 nan 8.290 nan 0.000 0.530 128 V N 0.609 120.417 119.914 -0.177 0.000 2.380 128 V HA -0.061 4.059 4.120 0.000 0.000 0.251 128 V C 1.819 177.858 176.094 -0.091 0.000 1.063 128 V CA 3.062 65.217 62.300 -0.241 0.000 1.055 128 V CB -0.016 31.702 31.823 -0.175 0.000 0.657 128 V HN 0.437 nan 8.190 nan 0.000 0.455 129 D N -0.037 120.341 120.400 -0.037 0.000 2.491 129 D HA 0.153 4.793 4.640 0.000 0.000 0.228 129 D C 0.485 176.768 176.300 -0.028 0.000 1.183 129 D CA 0.550 54.544 54.000 -0.010 0.000 0.827 129 D CB -0.195 40.612 40.800 0.012 0.000 0.989 129 D HN 0.728 nan 8.370 nan 0.000 0.494 130 T N -4.267 110.256 114.554 -0.051 0.000 2.927 130 T HA 0.336 4.686 4.350 0.000 0.000 0.286 130 T C 1.158 175.827 174.700 -0.052 0.000 1.040 130 T CA -0.675 61.397 62.100 -0.047 0.000 1.010 130 T CB 1.734 70.572 68.868 -0.051 0.000 1.177 130 T HN -0.159 nan 8.240 nan 0.000 0.546 131 E N 0.294 120.468 120.200 -0.042 0.000 2.106 131 E HA -0.094 4.256 4.350 0.000 0.000 0.192 131 E C 2.118 178.686 176.600 -0.052 0.000 0.984 131 E CA 1.045 57.421 56.400 -0.040 0.000 0.806 131 E CB -0.125 29.556 29.700 -0.031 0.000 0.750 131 E HN 0.640 nan 8.360 nan 0.000 0.458 132 S N -0.501 115.163 115.700 -0.059 0.000 2.402 132 S HA 0.034 4.504 4.470 0.000 0.000 0.229 132 S C 0.894 175.434 174.600 -0.100 0.000 1.021 132 S CA 0.637 58.796 58.200 -0.068 0.000 0.974 132 S CB -0.008 63.155 63.200 -0.062 0.000 0.800 132 S HN 0.555 nan 8.310 nan 0.000 0.484 133 G N 0.613 109.336 108.800 -0.128 0.000 2.796 133 G HA2 0.127 4.087 3.960 0.000 0.000 0.571 133 G HA3 0.127 4.087 3.960 0.000 0.000 0.571 133 G C -0.344 174.396 174.900 -0.268 0.000 1.370 133 G CA -0.705 44.266 45.100 -0.216 0.000 0.856 133 G HN 0.811 nan 8.290 nan 0.000 0.538 134 A N -0.765 121.770 122.820 -0.475 0.000 2.295 134 A HA 0.870 5.190 4.320 0.000 0.000 0.318 134 A C 0.446 177.845 177.584 -0.308 0.000 1.134 134 A CA 0.602 52.382 52.037 -0.428 0.000 0.827 134 A CB 1.210 19.841 19.000 -0.614 0.000 1.136 134 A HN 1.580 nan 8.150 nan 0.000 0.493 135 T N 1.385 115.858 114.554 -0.135 0.000 2.893 135 T HA 0.327 4.677 4.350 0.000 0.000 0.324 135 T C -0.703 174.002 174.700 0.008 0.000 1.082 135 T CA -0.161 61.911 62.100 -0.046 0.000 0.983 135 T CB 0.257 69.095 68.868 -0.049 0.000 1.005 135 T HN 0.753 nan 8.240 nan 0.000 0.475 136 c N 5.833 124.474 118.600 0.068 0.000 2.265 136 c HA 0.552 5.122 4.570 0.000 0.000 0.332 136 c C 0.332 174.387 174.090 -0.059 0.000 1.248 136 c CA -0.802 55.547 56.329 0.033 0.000 1.727 136 c CB -0.887 41.663 42.510 0.068 0.000 2.348 136 c HN 0.826 nan 8.230 nan 0.000 0.519 137 R N 5.408 125.881 120.500 -0.044 0.000 2.294 137 R HA 0.632 4.972 4.340 0.000 0.000 0.319 137 R C -0.934 175.309 176.300 -0.094 0.000 0.984 137 R CA -0.238 55.826 56.100 -0.059 0.000 0.861 137 R CB 1.188 31.479 30.300 -0.016 0.000 1.104 137 R HN 0.702 nan 8.270 nan 0.000 0.451 138 I N 3.163 123.633 120.570 -0.166 0.000 2.389 138 I HA 0.264 4.434 4.170 0.000 0.000 0.288 138 I C -0.195 175.827 176.117 -0.159 0.000 0.999 138 I CA -0.572 60.582 61.300 -0.243 0.000 1.129 138 I CB 1.675 39.336 38.000 -0.566 0.000 1.288 138 I HN 0.302 nan 8.210 nan 0.000 0.444 139 K N 7.304 127.643 120.400 -0.102 0.000 2.240 139 K HA 0.645 4.966 4.320 0.000 0.000 0.271 139 K C -0.953 175.410 176.600 -0.395 0.000 1.018 139 K CA -0.431 55.738 56.287 -0.196 0.000 0.874 139 K CB 1.779 34.218 32.500 -0.101 0.000 1.098 139 K HN 0.473 nan 8.250 nan 0.000 0.458 140 I N 1.972 122.326 120.570 -0.361 0.000 2.436 140 I HA 0.451 4.621 4.170 0.000 0.000 0.289 140 I C 0.237 176.189 176.117 -0.275 0.000 1.010 140 I CA -0.457 60.666 61.300 -0.295 0.000 1.098 140 I CB 2.090 40.028 38.000 -0.105 0.000 1.266 140 I HN 0.710 nan 8.210 nan 0.000 0.434 141 G N 2.754 111.423 108.800 -0.217 0.000 2.687 141 G HA2 0.409 4.369 3.960 0.000 0.000 0.291 141 G HA3 0.409 4.369 3.960 0.000 0.000 0.291 141 G C -1.357 173.724 174.900 0.302 0.000 1.420 141 G CA -0.567 44.590 45.100 0.096 0.000 0.796 141 G HN 0.431 nan 8.290 nan 0.000 0.485 142 S N -0.346 115.550 115.700 0.327 0.000 2.533 142 S HA 0.045 4.515 4.470 0.000 0.000 0.282 142 S C 1.014 175.869 174.600 0.425 0.000 1.304 142 S CA -0.302 58.113 58.200 0.358 0.000 1.063 142 S CB 0.165 63.578 63.200 0.355 0.000 0.881 142 S HN 0.556 nan 8.310 nan 0.000 0.493 143 W N 3.796 125.197 121.300 0.168 0.000 2.436 143 W HA -0.098 4.562 4.660 0.000 0.000 0.284 143 W C 1.586 178.115 176.519 0.016 0.000 1.225 143 W CA 1.578 58.964 57.345 0.068 0.000 1.271 143 W CB -0.106 29.369 29.460 0.026 0.000 1.114 143 W HN 0.922 nan 8.180 nan 0.000 0.559 144 T N -4.563 110.056 114.554 0.108 0.000 3.016 144 T HA 0.173 4.523 4.350 0.000 0.000 0.271 144 T C -0.024 174.673 174.700 -0.005 0.000 0.968 144 T CA -0.159 61.923 62.100 -0.030 0.000 0.891 144 T CB -0.267 68.550 68.868 -0.085 0.000 1.149 144 T HN -0.106 nan 8.240 nan 0.000 0.524 145 H N 2.721 121.932 119.070 0.236 0.000 2.511 145 H HA 0.429 4.985 4.556 0.000 0.000 0.328 145 H C 0.065 175.387 175.328 -0.010 0.000 1.044 145 H CA -0.580 55.498 56.048 0.051 0.000 1.212 145 H CB 1.172 30.960 29.762 0.043 0.000 1.428 145 H HN 0.616 nan 8.280 nan 0.000 0.483 146 H N -0.392 118.625 119.070 -0.089 0.000 2.408 146 H HA 0.113 4.669 4.556 0.000 0.000 0.345 146 H C 1.381 176.590 175.328 -0.200 0.000 1.547 146 H CA -0.177 55.538 56.048 -0.555 0.000 1.447 146 H CB 0.389 29.686 29.762 -0.775 0.000 1.686 146 H HN 0.431 nan 8.280 nan 0.000 0.625 147 S N -0.723 114.993 115.700 0.026 0.000 2.442 147 S HA -0.153 4.317 4.470 0.000 0.000 0.236 147 S C 1.628 176.276 174.600 0.079 0.000 1.007 147 S CA 0.853 59.083 58.200 0.050 0.000 0.965 147 S CB -0.375 62.839 63.200 0.024 0.000 0.773 147 S HN 0.642 nan 8.310 nan 0.000 0.504 148 R N 0.706 121.321 120.500 0.192 0.000 2.276 148 R HA 0.181 4.521 4.340 0.000 0.000 0.203 148 R C 1.735 178.036 176.300 0.002 0.000 1.017 148 R CA 1.074 57.243 56.100 0.115 0.000 1.010 148 R CB -0.026 30.395 30.300 0.202 0.000 0.900 148 R HN 0.646 nan 8.270 nan 0.000 0.469 149 E N -0.366 119.778 120.200 -0.093 0.000 2.306 149 E HA 0.219 4.569 4.350 0.000 0.000 0.201 149 E C 0.112 176.632 176.600 -0.134 0.000 0.874 149 E CA 0.283 56.589 56.400 -0.156 0.000 0.972 149 E CB 0.884 30.459 29.700 -0.209 0.000 0.957 149 E HN 0.053 nan 8.360 nan 0.000 0.492 150 I N 1.848 122.388 120.570 -0.050 0.000 2.478 150 I HA 0.163 4.333 4.170 0.000 0.000 0.287 150 I C -0.604 175.546 176.117 0.054 0.000 1.042 150 I CA -0.718 60.591 61.300 0.014 0.000 1.067 150 I CB 2.006 40.053 38.000 0.079 0.000 1.233 150 I HN -0.023 nan 8.210 nan 0.000 0.431 151 S N 5.722 121.455 115.700 0.055 0.000 2.565 151 S HA 0.740 5.210 4.470 0.000 0.000 0.290 151 S C -0.680 173.971 174.600 0.085 0.000 1.150 151 S CA -0.655 57.586 58.200 0.068 0.000 1.058 151 S CB 2.163 65.395 63.200 0.053 0.000 1.032 151 S HN 0.290 nan 8.310 nan 0.000 0.510 152 V N 2.588 122.555 119.914 0.088 0.000 2.376 152 V HA 0.372 4.492 4.120 0.000 0.000 0.287 152 V C -0.747 175.391 176.094 0.073 0.000 1.015 152 V CA -0.619 61.735 62.300 0.089 0.000 0.834 152 V CB 1.312 33.190 31.823 0.093 0.000 1.001 152 V HN 1.041 nan 8.190 nan 0.000 0.428 153 D N 7.790 128.235 120.400 0.075 0.000 2.313 153 D HA 0.426 5.066 4.640 0.000 0.000 0.239 153 D C -2.515 173.818 176.300 0.055 0.000 1.142 153 D CA -1.812 52.226 54.000 0.063 0.000 0.847 153 D CB 1.928 42.769 40.800 0.069 0.000 1.082 153 D HN 0.258 nan 8.370 nan 0.000 0.480 154 P HA 0.265 nan 4.420 nan 0.000 0.286 154 P C -1.103 176.217 177.300 0.034 0.000 1.269 154 P CA -0.548 62.571 63.100 0.032 0.000 0.787 154 P CB 1.220 32.934 31.700 0.023 0.000 0.920 155 T N 1.190 115.765 114.554 0.035 0.000 2.937 155 T HA 0.343 4.693 4.350 0.000 0.000 0.297 155 T C -0.299 174.423 174.700 0.037 0.000 0.991 155 T CA -0.431 61.693 62.100 0.040 0.000 0.990 155 T CB 0.831 69.731 68.868 0.054 0.000 0.991 155 T HN 0.124 nan 8.240 nan 0.000 0.440 156 T N 3.747 118.320 114.554 0.032 0.000 2.767 156 T HA 0.319 4.669 4.350 0.000 0.000 0.288 156 T C 0.675 175.398 174.700 0.037 0.000 0.963 156 T CA -0.492 61.626 62.100 0.030 0.000 1.019 156 T CB 1.130 70.010 68.868 0.019 0.000 0.923 156 T HN 0.577 nan 8.240 nan 0.000 0.468 157 E N 2.745 122.973 120.200 0.048 0.000 4.032 157 E HA 0.176 4.526 4.350 0.000 0.000 0.574 157 E C 0.897 177.520 176.600 0.038 0.000 0.258 157 E CA -0.222 56.212 56.400 0.057 0.000 3.629 157 E CB 0.147 29.903 29.700 0.093 0.000 2.366 157 E HN 0.477 nan 8.360 nan 0.000 0.316 158 N N 0.453 119.175 118.700 0.036 0.000 2.347 158 N HA 0.070 4.810 4.740 0.000 0.000 0.253 158 N C 0.288 175.790 175.510 -0.012 0.000 1.274 158 N CA 0.014 53.071 53.050 0.012 0.000 0.941 158 N CB 0.710 39.204 38.487 0.011 0.000 1.200 158 N HN 0.349 nan 8.380 nan 0.000 0.514 159 S N 0.046 115.733 115.700 -0.022 0.000 2.688 159 S HA -0.087 4.384 4.470 0.000 0.000 0.248 159 S C -0.068 174.492 174.600 -0.067 0.000 1.361 159 S CA -0.087 58.093 58.200 -0.035 0.000 0.979 159 S CB -0.024 63.158 63.200 -0.029 0.000 0.947 159 S HN 0.687 nan 8.310 nan 0.000 0.545 160 D N 0.216 120.573 120.400 -0.071 0.000 3.908 160 D HA -0.093 4.547 4.640 0.000 0.000 0.237 160 D C -0.335 175.893 176.300 -0.120 0.000 1.091 160 D CA 0.464 54.404 54.000 -0.100 0.000 1.147 160 D CB -1.224 39.498 40.800 -0.129 0.000 0.857 160 D HN 0.507 nan 8.370 nan 0.000 0.410 161 D N 0.299 120.649 120.400 -0.083 0.000 2.350 161 D HA -0.053 4.587 4.640 0.000 0.000 0.216 161 D C 1.257 177.508 176.300 -0.081 0.000 0.968 161 D CA 0.792 54.751 54.000 -0.068 0.000 0.894 161 D CB 0.224 40.984 40.800 -0.066 0.000 0.909 161 D HN 0.239 nan 8.370 nan 0.000 0.520 162 S N -0.308 115.339 115.700 -0.088 0.000 2.578 162 S HA 0.036 4.506 4.470 0.000 0.000 0.231 162 S C 1.473 176.044 174.600 -0.049 0.000 0.994 162 S CA -0.396 57.785 58.200 -0.030 0.000 0.956 162 S CB 1.016 64.202 63.200 -0.023 0.000 0.870 162 S HN 0.189 nan 8.310 nan 0.000 0.494 163 E N 0.750 120.824 120.200 -0.210 0.000 2.065 163 E HA -0.206 4.144 4.350 0.000 0.000 0.201 163 E C 0.397 176.804 176.600 -0.321 0.000 1.016 163 E CA 1.706 57.872 56.400 -0.390 0.000 0.818 163 E CB -0.016 29.216 29.700 -0.780 0.000 0.749 163 E HN 0.587 nan 8.360 nan 0.000 0.453 164 Y N -1.940 118.320 120.300 -0.067 0.000 2.467 164 Y HA 0.213 4.763 4.550 0.000 0.000 0.250 164 Y C -0.089 175.737 175.900 -0.122 0.000 1.155 164 Y CA -0.778 57.213 58.100 -0.183 0.000 1.249 164 Y CB -0.049 38.081 38.460 -0.551 0.000 1.146 164 Y HN -0.034 nan 8.280 nan 0.000 0.524 165 F N 1.135 121.058 119.950 -0.045 0.000 2.484 165 F HA 0.288 4.815 4.527 0.000 0.000 0.360 165 F C 0.999 176.785 175.800 -0.022 0.000 1.101 165 F CA -0.601 57.384 58.000 -0.025 0.000 1.251 165 F CB 0.722 39.713 39.000 -0.014 0.000 1.132 165 F HN -0.199 nan 8.300 nan 0.000 0.570 166 S N 4.684 119.948 115.700 -0.726 0.000 2.525 166 S HA -0.004 4.466 4.470 0.000 0.000 0.285 166 S C 1.090 175.467 174.600 -0.372 0.000 1.283 166 S CA -0.171 57.750 58.200 -0.465 0.000 1.072 166 S CB 0.378 63.339 63.200 -0.398 0.000 0.867 166 S HN 0.825 nan 8.310 nan 0.000 0.492 167 Q N 3.964 123.557 119.800 -0.345 0.000 2.436 167 Q HA -0.095 4.245 4.340 0.000 0.000 0.209 167 Q C 0.190 175.959 176.000 -0.385 0.000 0.965 167 Q CA 1.415 56.998 55.803 -0.367 0.000 0.910 167 Q CB -0.250 28.179 28.738 -0.516 0.000 0.980 167 Q HN 0.894 nan 8.270 nan 0.000 0.491 168 Y N 0.651 120.921 120.300 -0.050 0.000 2.458 168 Y HA 0.276 4.826 4.550 0.000 0.000 0.256 168 Y C 1.017 176.897 175.900 -0.033 0.000 1.159 168 Y CA -0.526 57.554 58.100 -0.034 0.000 1.261 168 Y CB 0.413 38.851 38.460 -0.036 0.000 1.119 168 Y HN 0.038 nan 8.280 nan 0.000 0.524 169 S N 0.718 116.442 115.700 0.040 0.000 2.563 169 S HA 0.001 4.471 4.470 0.000 0.000 0.284 169 S C 1.525 176.186 174.600 0.102 0.000 1.331 169 S CA -0.352 57.901 58.200 0.088 0.000 1.047 169 S CB 0.704 63.946 63.200 0.069 0.000 0.859 169 S HN 0.463 nan 8.310 nan 0.000 0.514 170 R N 1.546 122.059 120.500 0.021 0.000 2.237 170 R HA 0.043 4.383 4.340 0.000 0.000 0.219 170 R C -0.335 175.713 176.300 -0.420 0.000 1.080 170 R CA 0.863 56.797 56.100 -0.278 0.000 0.995 170 R CB -0.046 29.923 30.300 -0.552 0.000 0.875 170 R HN 0.548 nan 8.270 nan 0.000 0.462 171 F N 0.110 120.191 119.950 0.217 0.000 2.541 171 F HA 0.276 4.803 4.527 0.000 0.000 0.331 171 F C 0.225 176.201 175.800 0.293 0.000 1.057 171 F CA -1.203 56.953 58.000 0.261 0.000 0.975 171 F CB 1.222 40.424 39.000 0.336 0.000 1.246 171 F HN -0.094 nan 8.300 nan 0.000 0.484 172 E N 0.700 121.108 120.200 0.345 0.000 2.312 172 E HA 0.616 4.966 4.350 0.000 0.000 0.267 172 E C -1.471 175.086 176.600 -0.071 0.000 0.894 172 E CA -0.810 55.666 56.400 0.128 0.000 0.773 172 E CB 2.481 32.235 29.700 0.090 0.000 1.241 172 E HN 0.510 nan 8.360 nan 0.000 0.432 173 I N 3.080 123.442 120.570 -0.347 0.000 2.342 173 I HA 0.076 4.246 4.170 0.000 0.000 0.291 173 I C 0.847 176.864 176.117 -0.166 0.000 1.010 173 I CA -0.385 60.713 61.300 -0.336 0.000 1.308 173 I CB 0.873 38.539 38.000 -0.556 0.000 1.400 173 I HN 0.578 nan 8.210 nan 0.000 0.488 174 L N 3.982 125.139 121.223 -0.110 0.000 2.253 174 L HA 0.256 4.596 4.340 0.000 0.000 0.205 174 L C 0.200 177.021 176.870 -0.081 0.000 1.078 174 L CA 0.732 55.524 54.840 -0.080 0.000 0.805 174 L CB 0.016 42.036 42.059 -0.066 0.000 0.963 174 L HN 0.603 nan 8.230 nan 0.000 0.459 175 D N -1.318 119.027 120.400 -0.091 0.000 2.745 175 D HA 0.347 4.987 4.640 0.000 0.000 0.221 175 D C -1.568 174.686 176.300 -0.077 0.000 1.237 175 D CA -0.138 53.819 54.000 -0.072 0.000 0.781 175 D CB 2.528 43.296 40.800 -0.054 0.000 1.575 175 D HN -0.310 nan 8.370 nan 0.000 0.482 176 V N 2.462 122.347 119.914 -0.047 0.000 2.525 176 V HA 0.695 4.815 4.120 0.000 0.000 0.299 176 V C 0.112 176.209 176.094 0.005 0.000 1.034 176 V CA -0.584 61.709 62.300 -0.011 0.000 0.863 176 V CB 1.555 33.413 31.823 0.059 0.000 0.999 176 V HN 0.725 nan 8.190 nan 0.000 0.423 177 T N 1.897 116.453 114.554 0.003 0.000 2.916 177 T HA 0.778 5.128 4.350 0.000 0.000 0.292 177 T C -0.939 173.765 174.700 0.007 0.000 1.055 177 T CA -0.862 61.240 62.100 0.003 0.000 1.009 177 T CB 2.427 71.290 68.868 -0.007 0.000 1.118 177 T HN 0.547 nan 8.240 nan 0.000 0.497 178 Q N 0.909 120.713 119.800 0.006 0.000 2.347 178 Q HA 0.560 4.900 4.340 0.000 0.000 0.271 178 Q C -1.075 174.928 176.000 0.005 0.000 1.064 178 Q CA -1.049 54.756 55.803 0.003 0.000 0.800 178 Q CB 3.089 31.829 28.738 0.004 0.000 1.304 178 Q HN 0.870 nan 8.270 nan 0.000 0.438 179 K N 0.296 120.698 120.400 0.004 0.000 2.482 179 K HA 0.541 4.861 4.320 0.000 0.000 0.257 179 K C -1.096 175.514 176.600 0.016 0.000 0.969 179 K CA -1.131 55.163 56.287 0.011 0.000 0.842 179 K CB 2.154 34.660 32.500 0.010 0.000 1.359 179 K HN 0.126 nan 8.250 nan 0.000 0.441 180 K N 2.114 122.528 120.400 0.024 0.000 2.265 180 K HA 0.283 4.603 4.320 0.000 0.000 0.267 180 K C -1.186 175.439 176.600 0.042 0.000 0.994 180 K CA -0.499 55.808 56.287 0.035 0.000 0.860 180 K CB 0.996 33.518 32.500 0.036 0.000 1.099 180 K HN 0.717 nan 8.250 nan 0.000 0.448 181 N N 1.080 119.815 118.700 0.059 0.000 2.430 181 N HA 0.168 4.909 4.740 0.000 0.000 0.298 181 N C -0.856 174.711 175.510 0.094 0.000 1.130 181 N CA -0.466 52.627 53.050 0.071 0.000 0.894 181 N CB 1.958 40.497 38.487 0.087 0.000 1.209 181 N HN 0.388 nan 8.380 nan 0.000 0.503 182 S N 0.844 116.587 115.700 0.071 0.000 2.789 182 S HA 0.461 4.931 4.470 0.000 0.000 0.286 182 S C -1.148 173.471 174.600 0.033 0.000 1.153 182 S CA -0.602 57.644 58.200 0.077 0.000 1.084 182 S CB -0.043 63.187 63.200 0.051 0.000 1.036 182 S HN 0.264 nan 8.310 nan 0.000 0.484 183 V N 3.663 123.603 119.914 0.044 0.000 2.680 183 V HA 0.609 4.729 4.120 0.000 0.000 0.309 183 V C 0.091 176.079 176.094 -0.176 0.000 1.052 183 V CA -0.807 61.392 62.300 -0.169 0.000 0.908 183 V CB 1.942 33.486 31.823 -0.465 0.000 1.001 183 V HN 0.813 nan 8.190 nan 0.000 0.431 184 T N 4.111 118.523 114.554 -0.237 0.000 2.753 184 T HA 0.595 4.945 4.350 0.000 0.000 0.297 184 T C -0.652 173.925 174.700 -0.206 0.000 0.981 184 T CA -0.022 62.015 62.100 -0.104 0.000 0.956 184 T CB 0.016 68.853 68.868 -0.051 0.000 0.936 184 T HN 0.459 nan 8.240 nan 0.000 0.463 185 Y N 0.626 120.949 120.300 0.038 0.000 2.458 185 Y HA 0.334 4.884 4.550 0.000 0.000 0.322 185 Y C 2.076 177.963 175.900 -0.022 0.000 1.259 185 Y CA -0.843 57.246 58.100 -0.018 0.000 1.302 185 Y CB 0.718 39.125 38.460 -0.087 0.000 1.314 185 Y HN 0.490 nan 8.280 nan 0.000 0.509 186 S N -0.044 115.740 115.700 0.139 0.000 2.382 186 S HA -0.210 4.260 4.470 0.000 0.000 0.228 186 S C 2.034 176.656 174.600 0.038 0.000 1.027 186 S CA 1.604 59.840 58.200 0.060 0.000 0.991 186 S CB -0.604 62.620 63.200 0.040 0.000 0.823 186 S HN 0.921 nan 8.310 nan 0.000 0.469 187 C N 0.582 119.894 119.300 0.021 0.000 2.425 187 C HA 0.116 4.576 4.460 0.000 0.000 0.277 187 C C 1.161 176.152 174.990 0.001 0.000 1.280 187 C CA -1.106 57.899 59.018 -0.022 0.000 1.744 187 C CB -1.750 25.930 27.740 -0.100 0.000 1.989 187 C HN 0.528 nan 8.230 nan 0.000 0.491 188 C N 0.894 120.221 119.300 0.046 0.000 2.626 188 C HA 0.553 5.013 4.460 0.000 0.000 0.310 188 C C -1.332 173.716 174.990 0.096 0.000 1.191 188 C CA -0.670 58.400 59.018 0.086 0.000 1.517 188 C CB 1.378 29.214 27.740 0.160 0.000 2.102 188 C HN 0.395 nan 8.230 nan 0.000 0.479 189 P HA 0.092 nan 4.420 nan 0.000 0.249 189 P C 0.119 177.394 177.300 -0.042 0.000 1.229 189 P CA 1.053 64.154 63.100 0.003 0.000 0.788 189 P CB 0.522 32.210 31.700 -0.020 0.000 1.072 190 E N -0.233 119.942 120.200 -0.041 0.000 2.355 190 E HA 0.620 4.970 4.350 0.000 0.000 0.261 190 E C -0.581 175.969 176.600 -0.083 0.000 0.943 190 E CA -1.161 55.127 56.400 -0.188 0.000 0.806 190 E CB 2.076 31.439 29.700 -0.562 0.000 1.286 190 E HN -0.114 nan 8.360 nan 0.000 0.424 191 A N 0.924 123.648 122.820 -0.161 0.000 2.301 191 A HA 0.572 4.892 4.320 0.000 0.000 0.312 191 A C -1.345 176.147 177.584 -0.154 0.000 1.182 191 A CA -0.363 51.650 52.037 -0.040 0.000 0.826 191 A CB 0.159 19.144 19.000 -0.025 0.000 1.134 191 A HN 0.494 nan 8.150 nan 0.000 0.501 192 Y N 0.992 121.410 120.300 0.197 0.000 2.335 192 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 192 Y C 0.554 176.598 175.900 0.240 0.000 0.977 192 Y CA -0.342 57.902 58.100 0.241 0.000 1.114 192 Y CB 1.618 40.236 38.460 0.263 0.000 1.182 192 Y HN 0.683 nan 8.280 nan 0.000 0.463 193 E N 2.617 122.994 120.200 0.295 0.000 2.301 193 E HA 0.284 4.635 4.350 0.000 0.000 0.275 193 E C -1.210 175.538 176.600 0.248 0.000 1.030 193 E CA -0.538 55.996 56.400 0.223 0.000 0.852 193 E CB 1.116 30.900 29.700 0.141 0.000 1.060 193 E HN 0.689 nan 8.360 nan 0.000 0.401 194 D N -1.001 119.506 120.400 0.178 0.000 2.596 194 D HA 0.366 5.006 4.640 0.000 0.000 0.234 194 D C -1.296 175.022 176.300 0.029 0.000 1.181 194 D CA -0.788 53.254 54.000 0.070 0.000 0.856 194 D CB 1.137 41.925 40.800 -0.019 0.000 1.498 194 D HN 0.100 nan 8.370 nan 0.000 0.446 195 V N 0.647 120.547 119.914 -0.022 0.000 2.394 195 V HA 0.312 4.432 4.120 0.000 0.000 0.282 195 V C -0.119 175.940 176.094 -0.057 0.000 1.031 195 V CA -0.614 61.674 62.300 -0.021 0.000 0.881 195 V CB 1.157 32.971 31.823 -0.017 0.000 0.982 195 V HN 0.633 nan 8.190 nan 0.000 0.451 196 E N 4.249 124.430 120.200 -0.031 0.000 2.115 196 E HA 0.431 4.781 4.350 0.000 0.000 0.282 196 E C -1.303 175.274 176.600 -0.038 0.000 0.987 196 E CA -0.476 55.902 56.400 -0.037 0.000 0.797 196 E CB 1.585 31.283 29.700 -0.003 0.000 1.086 196 E HN 0.505 nan 8.360 nan 0.000 0.397 197 V N 4.025 123.900 119.914 -0.064 0.000 2.364 197 V HA 0.179 4.299 4.120 0.000 0.000 0.272 197 V C -0.116 175.956 176.094 -0.036 0.000 1.036 197 V CA -0.595 61.682 62.300 -0.038 0.000 0.880 197 V CB 1.353 33.147 31.823 -0.049 0.000 0.991 197 V HN 0.598 nan 8.190 nan 0.000 0.460 198 S N 5.938 121.623 115.700 -0.024 0.000 2.422 198 S HA 0.498 4.968 4.470 0.000 0.000 0.298 198 S C -0.403 174.154 174.600 -0.072 0.000 1.118 198 S CA -0.354 57.820 58.200 -0.044 0.000 1.083 198 S CB 0.926 64.108 63.200 -0.031 0.000 0.971 198 S HN 0.581 nan 8.310 nan 0.000 0.478 199 L N 4.758 125.896 121.223 -0.142 0.000 2.264 199 L HA 0.494 4.834 4.340 0.000 0.000 0.287 199 L C -0.393 176.441 176.870 -0.059 0.000 1.039 199 L CA -0.314 54.366 54.840 -0.266 0.000 0.829 199 L CB 0.370 42.014 42.059 -0.691 0.000 1.211 199 L HN 0.460 nan 8.230 nan 0.000 0.427 200 N N 5.348 124.011 118.700 -0.061 0.000 2.414 200 N HA 0.497 5.237 4.740 0.000 0.000 0.256 200 N C -1.190 174.327 175.510 0.012 0.000 1.029 200 N CA -0.182 52.848 53.050 -0.033 0.000 0.948 200 N CB 0.296 38.743 38.487 -0.066 0.000 1.102 200 N HN 0.470 nan 8.380 nan 0.000 0.496 201 F N 1.157 120.995 119.950 -0.187 0.000 2.662 201 F HA 0.729 5.256 4.527 0.000 0.000 0.312 201 F C -0.879 174.886 175.800 -0.058 0.000 1.113 201 F CA -1.263 56.637 58.000 -0.168 0.000 0.951 201 F CB 1.357 40.205 39.000 -0.253 0.000 1.344 201 F HN 0.406 nan 8.300 nan 0.000 0.462 202 R N 1.357 121.865 120.500 0.013 0.000 2.739 202 R HA 0.458 4.799 4.340 0.000 0.000 0.271 202 R C -1.714 174.755 176.300 0.282 0.000 1.010 202 R CA -1.221 54.876 56.100 -0.006 0.000 0.897 202 R CB 1.926 32.194 30.300 -0.053 0.000 1.236 202 R HN 0.777 nan 8.270 nan 0.000 0.466 203 K N 2.042 122.585 120.400 0.239 0.000 2.401 203 K HA 0.083 4.403 4.320 0.000 0.000 0.278 203 K C -0.564 176.035 176.600 -0.001 0.000 1.018 203 K CA 0.028 56.354 56.287 0.066 0.000 0.981 203 K CB 0.690 33.184 32.500 -0.009 0.000 0.933 203 K HN 0.466 nan 8.250 nan 0.000 0.477 204 K N 1.218 121.586 120.400 -0.053 0.000 2.355 204 K HA 0.072 4.392 4.320 0.000 0.000 0.270 204 K C 0.530 177.108 176.600 -0.036 0.000 1.003 204 K CA -0.239 56.033 56.287 -0.025 0.000 0.957 204 K CB 0.825 33.312 32.500 -0.022 0.000 0.939 204 K HN 0.714 nan 8.250 nan 0.000 0.482 205 G N 0.000 108.789 108.800 -0.019 0.000 5.446 205 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 205 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925