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 3e0r_1_A DATA FIRST_RESID 3 DATA SEQUENCE VNQIVRIIPT LKANNRKLNE TFYIETLGXK ALLEESAFLS LGDQTGLEKL DATA SEQUENCE VLEEAPSXRT RKVEGRKKLA RLIVKVENPL EIEGILSKTD SIHRLYKGQN DATA SEQUENCE GYAFEIFSPE DDLILIHAED DIASLVEVGE KPEFQTDLAS ISLSKFEISX DATA SEQUENCE ELHLPTDIES FLESSEIGAS LDFIPAQGQD LTVDNTVTWD LSXLKFLVNE DATA SEQUENCE LDIASLRQKF ESTEYFIPKS EKFFLGKDRN NVELWFEEV 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.079 176.094 -0.026 0.000 1.182 3 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 3 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 4 N N 2.023 120.721 118.700 -0.004 0.000 2.882 4 N HA -0.156 4.584 4.740 -0.001 0.000 0.249 4 N C 0.027 175.573 175.510 0.060 0.000 1.079 4 N CA 1.445 54.505 53.050 0.016 0.000 0.800 4 N CB -0.618 37.824 38.487 -0.074 0.000 1.124 4 N HN 0.893 nan 8.380 nan 0.000 0.557 5 Q N 0.966 120.801 119.800 0.059 0.000 2.313 5 Q HA 0.364 4.703 4.340 -0.001 0.000 0.266 5 Q C 0.168 176.235 176.000 0.110 0.000 0.989 5 Q CA 0.141 55.987 55.803 0.072 0.000 0.890 5 Q CB 0.461 29.228 28.738 0.049 0.000 1.200 5 Q HN 0.328 nan 8.270 nan 0.000 0.396 6 I N 5.287 125.936 120.570 0.132 0.000 2.379 6 I HA -0.018 4.152 4.170 -0.001 0.000 0.290 6 I C 0.582 176.767 176.117 0.114 0.000 1.063 6 I CA -0.286 61.118 61.300 0.173 0.000 1.351 6 I CB 0.816 38.955 38.000 0.232 0.000 1.410 6 I HN 0.607 nan 8.210 nan 0.000 0.505 7 V N 6.088 126.064 119.914 0.103 0.000 2.575 7 V HA 0.125 4.245 4.120 -0.001 0.000 0.242 7 V C 0.802 176.916 176.094 0.032 0.000 1.045 7 V CA 0.864 63.200 62.300 0.059 0.000 1.065 7 V CB -0.045 31.810 31.823 0.053 0.000 0.717 7 V HN 0.756 nan 8.190 nan 0.000 0.467 8 R N -0.736 119.782 120.500 0.030 0.000 2.629 8 R HA 0.536 4.876 4.340 -0.001 0.000 0.266 8 R C -1.936 174.322 176.300 -0.070 0.000 1.051 8 R CA -0.564 55.521 56.100 -0.025 0.000 0.895 8 R CB 1.842 32.109 30.300 -0.054 0.000 1.246 8 R HN 0.183 nan 8.270 nan 0.000 0.459 9 I N 5.174 125.662 120.570 -0.136 0.000 2.362 9 I HA 0.388 4.558 4.170 -0.001 0.000 0.289 9 I C -0.459 175.489 176.117 -0.282 0.000 0.994 9 I CA -0.752 60.366 61.300 -0.304 0.000 1.158 9 I CB 1.745 39.554 38.000 -0.319 0.000 1.315 9 I HN 0.434 nan 8.210 nan 0.000 0.451 10 I N 8.387 128.748 120.570 -0.348 0.000 2.382 10 I HA 0.340 4.509 4.170 -0.001 0.000 0.285 10 I C -2.271 173.653 176.117 -0.321 0.000 1.007 10 I CA -1.910 59.213 61.300 -0.295 0.000 1.142 10 I CB 1.467 39.294 38.000 -0.289 0.000 1.289 10 I HN 0.299 nan 8.210 nan 0.000 0.453 11 P HA 0.196 nan 4.420 nan 0.000 0.278 11 P C -0.670 176.498 177.300 -0.220 0.000 1.238 11 P CA -0.286 62.687 63.100 -0.212 0.000 0.794 11 P CB 1.058 32.667 31.700 -0.151 0.000 0.955 12 T N 3.490 117.926 114.554 -0.197 0.000 2.770 12 T HA 0.461 4.810 4.350 -0.001 0.000 0.283 12 T C 0.019 174.660 174.700 -0.099 0.000 0.988 12 T CA -0.407 61.580 62.100 -0.189 0.000 0.957 12 T CB 0.251 68.990 68.868 -0.214 0.000 0.930 12 T HN 0.185 nan 8.240 nan 0.000 0.443 13 L N 3.423 124.598 121.223 -0.080 0.000 2.295 13 L HA 0.496 4.836 4.340 -0.001 0.000 0.285 13 L C 0.472 177.368 176.870 0.043 0.000 1.035 13 L CA -1.052 53.787 54.840 -0.001 0.000 0.806 13 L CB 1.316 43.382 42.059 0.012 0.000 1.214 13 L HN 0.397 nan 8.230 nan 0.000 0.426 14 K N 2.382 122.850 120.400 0.115 0.000 2.350 14 K HA 0.551 4.871 4.320 -0.001 0.000 0.279 14 K C -0.306 176.461 176.600 0.277 0.000 1.027 14 K CA -0.233 56.182 56.287 0.213 0.000 0.969 14 K CB 1.172 33.819 32.500 0.244 0.000 0.954 14 K HN 0.674 nan 8.250 nan 0.000 0.474 15 A N 2.240 125.201 122.820 0.234 0.000 2.355 15 A HA 0.226 4.545 4.320 -0.001 0.000 0.317 15 A C 0.180 177.759 177.584 -0.007 0.000 1.094 15 A CA -0.737 51.338 52.037 0.064 0.000 0.764 15 A CB 1.205 20.245 19.000 0.066 0.000 1.230 15 A HN 0.782 nan 8.150 nan 0.000 0.448 16 N N 1.895 120.351 118.700 -0.407 0.000 2.255 16 N HA -0.054 4.685 4.740 -0.001 0.000 0.192 16 N C 0.166 175.586 175.510 -0.151 0.000 1.049 16 N CA 0.824 53.617 53.050 -0.428 0.000 0.886 16 N CB -0.040 37.774 38.487 -1.122 0.000 1.064 16 N HN 0.669 nan 8.380 nan 0.000 0.457 17 N N 1.338 119.928 118.700 -0.183 0.000 2.414 17 N HA 0.052 4.792 4.740 -0.001 0.000 0.256 17 N C 0.808 176.298 175.510 -0.034 0.000 1.029 17 N CA -0.102 52.899 53.050 -0.082 0.000 0.948 17 N CB 0.920 39.353 38.487 -0.089 0.000 1.102 17 N HN 0.249 nan 8.380 nan 0.000 0.496 18 R N 3.186 123.688 120.500 0.005 0.000 2.080 18 R HA -0.176 4.164 4.340 -0.001 0.000 0.236 18 R C 1.356 177.681 176.300 0.041 0.000 1.137 18 R CA 1.667 57.787 56.100 0.033 0.000 0.943 18 R CB 0.009 30.331 30.300 0.037 0.000 0.846 18 R HN 0.469 nan 8.270 nan 0.000 0.431 19 K N 0.726 121.142 120.400 0.026 0.000 2.063 19 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 19 K C 2.133 178.756 176.600 0.038 0.000 1.048 19 K CA 1.159 57.465 56.287 0.031 0.000 0.928 19 K CB -0.394 32.116 32.500 0.018 0.000 0.713 19 K HN 0.158 nan 8.250 nan 0.000 0.442 20 L N 0.709 121.942 121.223 0.016 0.000 1.990 20 L HA -0.289 4.051 4.340 -0.001 0.000 0.213 20 L C 2.143 179.049 176.870 0.061 0.000 1.072 20 L CA 1.745 56.591 54.840 0.011 0.000 0.755 20 L CB -0.520 41.511 42.059 -0.047 0.000 0.889 20 L HN 0.411 nan 8.230 nan 0.000 0.432 21 N N -0.553 118.196 118.700 0.081 0.000 2.166 21 N HA -0.192 4.548 4.740 -0.001 0.000 0.186 21 N C 1.645 177.343 175.510 0.314 0.000 1.019 21 N CA 1.265 54.441 53.050 0.211 0.000 0.856 21 N CB -0.085 38.526 38.487 0.207 0.000 0.993 21 N HN 0.466 nan 8.380 nan 0.000 0.426 22 E N 0.385 120.701 120.200 0.194 0.000 2.058 22 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 22 E C 1.777 178.464 176.600 0.145 0.000 0.997 22 E CA 1.357 57.856 56.400 0.166 0.000 0.801 22 E CB -0.169 29.590 29.700 0.098 0.000 0.746 22 E HN 0.345 nan 8.360 nan 0.000 0.450 23 T N 0.960 115.583 114.554 0.115 0.000 2.803 23 T HA -0.180 4.170 4.350 -0.001 0.000 0.269 23 T C 1.456 176.211 174.700 0.091 0.000 1.052 23 T CA 1.142 63.293 62.100 0.084 0.000 1.136 23 T CB -0.289 68.620 68.868 0.068 0.000 0.864 23 T HN 0.158 nan 8.240 nan 0.000 0.467 24 F N 0.514 120.438 119.950 -0.044 0.000 2.118 24 F HA 0.076 4.602 4.527 -0.001 0.000 0.293 24 F C 1.931 177.627 175.800 -0.173 0.000 1.102 24 F CA 0.681 58.585 58.000 -0.160 0.000 1.247 24 F CB -0.364 38.457 39.000 -0.298 0.000 1.017 24 F HN 0.062 nan 8.300 nan 0.000 0.475 25 Y N 0.036 120.314 120.300 -0.035 0.000 2.337 25 Y HA -0.015 4.534 4.550 -0.001 0.000 0.293 25 Y C 2.199 178.015 175.900 -0.140 0.000 1.123 25 Y CA 1.509 59.518 58.100 -0.152 0.000 1.201 25 Y CB -0.342 38.124 38.460 0.009 0.000 1.011 25 Y HN 0.056 nan 8.280 nan 0.000 0.545 26 I N -0.762 119.860 120.570 0.086 0.000 2.522 26 I HA -0.126 4.044 4.170 -0.001 0.000 0.240 26 I C 2.101 178.211 176.117 -0.012 0.000 1.078 26 I CA 0.760 62.085 61.300 0.042 0.000 1.422 26 I CB -0.215 37.821 38.000 0.060 0.000 1.188 26 I HN 0.064 nan 8.210 nan 0.000 0.442 27 E N 0.598 120.789 120.200 -0.015 0.000 2.046 27 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 27 E C 2.110 178.666 176.600 -0.073 0.000 0.982 27 E CA 1.724 58.107 56.400 -0.029 0.000 0.800 27 E CB -0.496 29.199 29.700 -0.009 0.000 0.756 27 E HN 0.434 nan 8.360 nan 0.000 0.449 28 T N 2.098 116.573 114.554 -0.131 0.000 2.770 28 T HA 0.037 4.387 4.350 -0.001 0.000 0.258 28 T C 2.121 176.690 174.700 -0.218 0.000 1.039 28 T CA 0.624 62.611 62.100 -0.187 0.000 1.143 28 T CB -0.126 68.603 68.868 -0.232 0.000 0.866 28 T HN 0.029 nan 8.240 nan 0.000 0.428 29 L N 0.360 121.392 121.223 -0.318 0.000 2.418 29 L HA 0.288 4.627 4.340 -0.001 0.000 0.218 29 L C 1.458 178.230 176.870 -0.163 0.000 1.125 29 L CA 0.162 54.840 54.840 -0.269 0.000 0.835 29 L CB -0.781 41.027 42.059 -0.418 0.000 0.953 29 L HN 0.540 nan 8.230 nan 0.000 0.454 33 A N 4.811 127.655 122.820 0.040 0.000 2.354 33 A HA 0.394 4.713 4.320 -0.001 0.000 0.281 33 A C 0.616 178.215 177.584 0.025 0.000 1.174 33 A CA -0.417 51.641 52.037 0.034 0.000 0.828 33 A CB 0.005 19.027 19.000 0.036 0.000 1.099 33 A HN 0.724 nan 8.150 nan 0.000 0.516 34 L N 1.773 123.008 121.223 0.021 0.000 2.286 34 L HA 0.269 4.608 4.340 -0.001 0.000 0.203 34 L C -0.072 176.813 176.870 0.025 0.000 1.068 34 L CA 0.436 55.284 54.840 0.013 0.000 0.811 34 L CB -0.083 41.973 42.059 -0.004 0.000 0.989 34 L HN 0.523 nan 8.230 nan 0.000 0.467 35 L N -0.256 120.995 121.223 0.046 0.000 2.431 35 L HA 0.431 4.770 4.340 -0.001 0.000 0.266 35 L C -0.907 176.002 176.870 0.066 0.000 0.978 35 L CA -0.045 54.831 54.840 0.061 0.000 0.822 35 L CB 2.108 44.235 42.059 0.113 0.000 1.310 35 L HN -0.102 nan 8.230 nan 0.000 0.409 36 E N 3.380 123.596 120.200 0.027 0.000 2.795 36 E HA 0.238 4.588 4.350 -0.001 0.000 0.226 36 E C -0.794 175.778 176.600 -0.046 0.000 1.088 36 E CA -0.322 56.083 56.400 0.009 0.000 0.812 36 E CB 1.049 30.754 29.700 0.009 0.000 1.328 36 E HN 0.470 nan 8.360 nan 0.000 0.410 37 E N 0.158 120.289 120.200 -0.115 0.000 2.322 37 E HA 0.245 4.595 4.350 -0.001 0.000 0.257 37 E C 0.742 177.223 176.600 -0.198 0.000 1.155 37 E CA -0.142 56.109 56.400 -0.248 0.000 0.936 37 E CB 1.305 30.656 29.700 -0.582 0.000 1.130 37 E HN 0.122 nan 8.360 nan 0.000 0.465 38 S N 0.401 115.984 115.700 -0.195 0.000 2.425 38 S HA -0.052 4.417 4.470 -0.001 0.000 0.225 38 S C 1.610 176.141 174.600 -0.116 0.000 1.024 38 S CA 0.806 58.935 58.200 -0.119 0.000 0.951 38 S CB 0.115 63.261 63.200 -0.089 0.000 0.796 38 S HN 0.577 nan 8.310 nan 0.000 0.498 39 A N 1.318 124.012 122.820 -0.210 0.000 1.929 39 A HA 0.306 4.626 4.320 -0.001 0.000 0.216 39 A C 0.613 178.197 177.584 0.000 0.000 1.176 39 A CA 0.786 52.744 52.037 -0.131 0.000 0.628 39 A CB -0.330 18.556 19.000 -0.190 0.000 0.816 39 A HN 0.571 nan 8.150 nan 0.000 0.444 40 F N -4.026 115.906 119.950 -0.031 0.000 2.668 40 F HA 0.658 5.185 4.527 -0.001 0.000 0.309 40 F C -1.530 174.243 175.800 -0.045 0.000 1.117 40 F CA -2.612 55.362 58.000 -0.044 0.000 0.951 40 F CB 0.789 39.745 39.000 -0.074 0.000 1.323 40 F HN -0.082 nan 8.300 nan 0.000 0.451 41 L N 2.353 123.763 121.223 0.311 0.000 2.272 41 L HA 0.664 5.004 4.340 -0.001 0.000 0.289 41 L C -0.265 176.663 176.870 0.097 0.000 1.032 41 L CA -0.054 54.893 54.840 0.177 0.000 0.810 41 L CB 1.224 43.333 42.059 0.083 0.000 1.205 41 L HN 0.827 nan 8.230 nan 0.000 0.422 42 S N 5.914 121.679 115.700 0.107 0.000 2.430 42 S HA 0.649 5.119 4.470 -0.001 0.000 0.289 42 S C -0.514 174.070 174.600 -0.027 0.000 1.143 42 S CA -0.545 57.643 58.200 -0.020 0.000 1.067 42 S CB -0.190 63.032 63.200 0.037 0.000 0.964 42 S HN 0.579 nan 8.310 nan 0.000 0.485 43 L N 4.473 125.654 121.223 -0.070 0.000 2.334 43 L HA 0.890 5.229 4.340 -0.001 0.000 0.273 43 L C 0.847 177.718 176.870 0.002 0.000 1.013 43 L CA -0.501 54.326 54.840 -0.021 0.000 0.816 43 L CB 1.985 44.016 42.059 -0.046 0.000 1.278 43 L HN 0.813 nan 8.230 nan 0.000 0.431 44 G N 0.616 109.448 108.800 0.053 0.000 2.694 44 G HA2 0.508 4.467 3.960 -0.001 0.000 0.246 44 G HA3 0.508 4.467 3.960 -0.001 0.000 0.246 44 G C -2.006 172.899 174.900 0.008 0.000 1.205 44 G CA -0.024 45.057 45.100 -0.033 0.000 0.891 44 G HN 0.588 nan 8.290 nan 0.000 0.515 45 D N -2.368 117.930 120.400 -0.169 0.000 2.898 45 D HA 0.285 4.924 4.640 -0.001 0.000 0.266 45 D C 0.730 176.990 176.300 -0.068 0.000 1.173 45 D CA -0.403 53.542 54.000 -0.092 0.000 1.078 45 D CB 0.101 40.719 40.800 -0.304 0.000 1.326 45 D HN 0.254 nan 8.370 nan 0.000 0.622 46 Q N -0.493 119.275 119.800 -0.053 0.000 2.444 46 Q HA 0.024 4.364 4.340 -0.001 0.000 0.206 46 Q C 1.561 177.528 176.000 -0.055 0.000 0.948 46 Q CA 1.160 56.941 55.803 -0.037 0.000 0.946 46 Q CB -0.170 28.556 28.738 -0.019 0.000 1.027 46 Q HN 0.755 nan 8.270 nan 0.000 0.513 47 T N -2.228 112.272 114.554 -0.090 0.000 2.962 47 T HA 0.033 4.382 4.350 -0.001 0.000 0.270 47 T C 1.549 176.205 174.700 -0.075 0.000 1.088 47 T CA 1.171 63.219 62.100 -0.087 0.000 1.127 47 T CB -0.121 68.676 68.868 -0.119 0.000 0.883 47 T HN 0.465 nan 8.240 nan 0.000 0.493 48 G N 0.859 109.612 108.800 -0.079 0.000 2.157 48 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.248 48 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.248 48 G C -0.116 174.742 174.900 -0.070 0.000 0.979 48 G CA 0.128 45.193 45.100 -0.058 0.000 0.650 48 G HN 0.656 nan 8.290 nan 0.000 0.529 49 L N 0.782 121.943 121.223 -0.104 0.000 2.307 49 L HA 0.496 4.835 4.340 -0.001 0.000 0.282 49 L C 0.838 177.627 176.870 -0.136 0.000 1.051 49 L CA -0.776 53.998 54.840 -0.112 0.000 0.804 49 L CB 1.503 43.487 42.059 -0.124 0.000 1.197 49 L HN 0.300 nan 8.230 nan 0.000 0.431 50 E N 2.984 123.112 120.200 -0.119 0.000 2.376 50 E HA 0.039 4.388 4.350 -0.001 0.000 0.266 50 E C -0.097 176.409 176.600 -0.157 0.000 1.009 50 E CA 0.140 56.461 56.400 -0.133 0.000 0.902 50 E CB 0.680 30.294 29.700 -0.144 0.000 0.972 50 E HN 0.535 nan 8.360 nan 0.000 0.439 51 K N 3.466 123.779 120.400 -0.145 0.000 2.511 51 K HA 0.177 4.497 4.320 -0.001 0.000 0.209 51 K C -0.442 176.102 176.600 -0.093 0.000 1.301 51 K CA -0.316 55.897 56.287 -0.124 0.000 0.967 51 K CB 0.772 33.177 32.500 -0.158 0.000 1.109 51 K HN 0.334 nan 8.250 nan 0.000 0.561 52 L N 0.782 121.939 121.223 -0.111 0.000 2.472 52 L HA 0.436 4.776 4.340 -0.001 0.000 0.260 52 L C -1.880 174.851 176.870 -0.232 0.000 0.963 52 L CA -0.818 53.922 54.840 -0.167 0.000 0.829 52 L CB 2.454 44.419 42.059 -0.157 0.000 1.348 52 L HN -0.265 nan 8.230 nan 0.000 0.408 53 V N 5.196 124.940 119.914 -0.284 0.000 2.531 53 V HA 0.511 4.631 4.120 -0.001 0.000 0.301 53 V C -0.356 175.582 176.094 -0.261 0.000 1.034 53 V CA -0.568 61.532 62.300 -0.334 0.000 0.865 53 V CB 1.773 33.275 31.823 -0.535 0.000 0.995 53 V HN 0.622 nan 8.190 nan 0.000 0.424 54 L N 3.879 124.991 121.223 -0.186 0.000 2.307 54 L HA 0.664 5.004 4.340 -0.001 0.000 0.282 54 L C -0.102 176.775 176.870 0.012 0.000 1.051 54 L CA -0.331 54.456 54.840 -0.088 0.000 0.804 54 L CB 1.641 43.667 42.059 -0.055 0.000 1.197 54 L HN 0.702 nan 8.230 nan 0.000 0.431 55 E N 2.349 122.576 120.200 0.045 0.000 2.218 55 E HA 0.214 4.564 4.350 -0.001 0.000 0.263 55 E C -1.021 175.660 176.600 0.136 0.000 0.879 55 E CA -0.558 55.908 56.400 0.109 0.000 0.762 55 E CB 1.473 31.214 29.700 0.068 0.000 1.166 55 E HN 0.468 nan 8.360 nan 0.000 0.415 56 E N 2.354 122.637 120.200 0.137 0.000 2.290 56 E HA 0.402 4.752 4.350 -0.001 0.000 0.277 56 E C -1.189 175.513 176.600 0.171 0.000 1.035 56 E CA -0.200 56.288 56.400 0.147 0.000 0.873 56 E CB 1.140 30.902 29.700 0.104 0.000 1.029 56 E HN 0.480 nan 8.360 nan 0.000 0.419 57 A N 5.880 128.867 122.820 0.278 0.000 2.343 57 A HA 0.483 4.802 4.320 -0.001 0.000 0.308 57 A C -2.506 175.301 177.584 0.372 0.000 1.092 57 A CA -1.616 50.572 52.037 0.252 0.000 0.751 57 A CB 1.164 20.254 19.000 0.150 0.000 1.203 57 A HN 0.384 nan 8.150 nan 0.000 0.452 58 P HA 0.170 nan 4.420 nan 0.000 0.271 58 P C 0.520 177.990 177.300 0.283 0.000 1.218 58 P CA 0.144 63.377 63.100 0.223 0.000 0.780 58 P CB 1.045 32.813 31.700 0.113 0.000 0.901 62 T N 1.087 115.462 114.554 -0.300 0.000 2.903 62 T HA 0.569 4.919 4.350 -0.001 0.000 0.299 62 T C -0.900 173.298 174.700 -0.837 0.000 1.093 62 T CA -0.820 60.861 62.100 -0.698 0.000 1.002 62 T CB 2.430 70.663 68.868 -1.059 0.000 1.127 62 T HN 0.280 nan 8.240 nan 0.000 0.488 63 R N -0.021 119.973 120.500 -0.843 0.000 2.831 63 R HA 0.811 5.151 4.340 -0.001 0.000 0.266 63 R C -1.380 174.843 176.300 -0.128 0.000 1.051 63 R CA -1.232 54.633 56.100 -0.392 0.000 0.943 63 R CB 1.071 31.297 30.300 -0.122 0.000 1.228 63 R HN 0.264 nan 8.270 nan 0.000 0.467 64 K N 0.668 121.219 120.400 0.252 0.000 2.270 64 K HA 0.211 4.531 4.320 -0.001 0.000 0.276 64 K C -0.577 176.107 176.600 0.140 0.000 1.023 64 K CA -0.354 56.124 56.287 0.319 0.000 0.955 64 K CB 1.302 33.949 32.500 0.246 0.000 0.975 64 K HN 0.447 nan 8.250 nan 0.000 0.471 65 V N 4.289 124.286 119.914 0.138 0.000 2.788 65 V HA -0.013 4.107 4.120 -0.001 0.000 0.307 65 V C 0.319 176.450 176.094 0.062 0.000 1.069 65 V CA 0.261 62.611 62.300 0.083 0.000 1.173 65 V CB 0.590 32.469 31.823 0.094 0.000 0.925 65 V HN 0.664 nan 8.190 nan 0.000 0.492 66 E N 3.292 123.516 120.200 0.040 0.000 2.133 66 E HA 0.582 4.931 4.350 -0.001 0.000 0.274 66 E C 0.562 177.175 176.600 0.022 0.000 0.930 66 E CA 0.714 57.130 56.400 0.027 0.000 0.770 66 E CB 1.447 31.158 29.700 0.018 0.000 1.104 66 E HN 1.017 nan 8.360 nan 0.000 0.403 67 G N 3.481 112.291 108.800 0.017 0.000 2.568 67 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.222 67 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.222 67 G C -0.301 174.605 174.900 0.011 0.000 1.321 67 G CA -0.755 44.348 45.100 0.004 0.000 0.893 67 G HN 0.517 nan 8.290 nan 0.000 0.569 68 R N 0.666 121.149 120.500 -0.029 0.000 2.623 68 R HA 0.338 4.677 4.340 -0.001 0.000 0.271 68 R C 0.661 176.998 176.300 0.062 0.000 1.043 68 R CA 0.312 56.381 56.100 -0.052 0.000 1.083 68 R CB 0.347 30.450 30.300 -0.328 0.000 0.974 68 R HN 0.483 nan 8.270 nan 0.000 0.436 69 K N 2.001 122.507 120.400 0.177 0.000 2.087 69 K HA 0.131 4.451 4.320 -0.001 0.000 0.255 69 K C 0.845 177.602 176.600 0.261 0.000 0.988 69 K CA -0.594 55.807 56.287 0.190 0.000 0.915 69 K CB 1.221 33.828 32.500 0.178 0.000 1.043 69 K HN 0.391 nan 8.250 nan 0.000 0.457 70 K N 0.523 121.034 120.400 0.185 0.000 2.103 70 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 70 K C 0.737 177.423 176.600 0.143 0.000 1.048 70 K CA 1.013 57.410 56.287 0.184 0.000 0.930 70 K CB -0.170 32.416 32.500 0.143 0.000 0.716 70 K HN 0.267 nan 8.250 nan 0.000 0.444 71 L N 0.786 122.073 121.223 0.106 0.000 2.342 71 L HA 0.106 4.446 4.340 -0.001 0.000 0.285 71 L C 0.758 177.632 176.870 0.006 0.000 1.095 71 L CA 0.005 54.864 54.840 0.031 0.000 0.843 71 L CB 0.953 43.035 42.059 0.039 0.000 1.201 71 L HN 0.039 nan 8.230 nan 0.000 0.445 72 A N 6.013 128.703 122.820 -0.216 0.000 1.840 72 A HA 0.173 4.492 4.320 -0.001 0.000 0.214 72 A C 0.989 178.479 177.584 -0.156 0.000 1.198 72 A CA 0.886 52.654 52.037 -0.447 0.000 0.608 72 A CB 0.049 18.376 19.000 -1.122 0.000 0.839 72 A HN 0.664 nan 8.150 nan 0.000 0.443 73 R N -1.693 118.714 120.500 -0.155 0.000 2.626 73 R HA 0.482 4.821 4.340 -0.001 0.000 0.274 73 R C -2.112 174.133 176.300 -0.092 0.000 1.031 73 R CA -0.772 55.262 56.100 -0.110 0.000 0.898 73 R CB 1.710 31.937 30.300 -0.122 0.000 1.222 73 R HN 0.296 nan 8.270 nan 0.000 0.455 74 L N 3.975 125.161 121.223 -0.063 0.000 2.292 74 L HA 0.496 4.835 4.340 -0.001 0.000 0.284 74 L C -0.778 176.056 176.870 -0.060 0.000 1.065 74 L CA 0.044 54.857 54.840 -0.046 0.000 0.806 74 L CB 0.977 43.039 42.059 0.005 0.000 1.175 74 L HN 0.492 nan 8.230 nan 0.000 0.431 75 I N 5.674 126.214 120.570 -0.050 0.000 2.389 75 I HA 0.349 4.519 4.170 -0.001 0.000 0.288 75 I C -0.878 175.227 176.117 -0.020 0.000 0.999 75 I CA -0.785 60.501 61.300 -0.024 0.000 1.129 75 I CB 1.690 39.690 38.000 -0.000 0.000 1.288 75 I HN 0.177 nan 8.210 nan 0.000 0.444 76 V N 6.606 126.475 119.914 -0.074 0.000 2.304 76 V HA 0.249 4.368 4.120 -0.001 0.000 0.278 76 V C 0.137 176.082 176.094 -0.248 0.000 1.018 76 V CA -0.759 61.453 62.300 -0.146 0.000 0.814 76 V CB 1.287 32.922 31.823 -0.313 0.000 1.021 76 V HN 0.641 nan 8.190 nan 0.000 0.440 77 K N 4.734 124.998 120.400 -0.227 0.000 2.267 77 K HA 0.520 4.839 4.320 -0.001 0.000 0.282 77 K C -0.827 175.648 176.600 -0.209 0.000 1.078 77 K CA -0.347 55.653 56.287 -0.480 0.000 0.903 77 K CB 1.216 33.544 32.500 -0.285 0.000 1.111 77 K HN 0.479 nan 8.250 nan 0.000 0.475 78 V N 4.182 123.956 119.914 -0.235 0.000 2.509 78 V HA 0.018 4.138 4.120 -0.001 0.000 0.284 78 V C 1.351 177.409 176.094 -0.061 0.000 1.047 78 V CA -0.326 61.931 62.300 -0.072 0.000 0.952 78 V CB 1.318 33.095 31.823 -0.077 0.000 0.988 78 V HN 0.894 nan 8.190 nan 0.000 0.469 79 E N 4.355 124.547 120.200 -0.014 0.000 2.006 79 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 79 E C 1.127 177.723 176.600 -0.006 0.000 0.993 79 E CA 1.180 57.572 56.400 -0.015 0.000 0.808 79 E CB -0.058 29.637 29.700 -0.009 0.000 0.764 79 E HN 0.704 nan 8.360 nan 0.000 0.449 80 N N 0.239 118.942 118.700 0.004 0.000 2.408 80 N HA 0.083 4.823 4.740 -0.001 0.000 0.257 80 N C -2.152 173.367 175.510 0.016 0.000 1.064 80 N CA -1.824 51.233 53.050 0.012 0.000 0.952 80 N CB 1.325 39.822 38.487 0.016 0.000 1.093 80 N HN -0.050 nan 8.380 nan 0.000 0.490 81 P HA -0.008 nan 4.420 nan 0.000 0.221 81 P C 1.320 178.656 177.300 0.061 0.000 1.150 81 P CA 0.818 63.943 63.100 0.042 0.000 0.800 81 P CB 0.330 32.061 31.700 0.051 0.000 0.787 82 L N -0.368 120.889 121.223 0.057 0.000 2.450 82 L HA -0.116 4.224 4.340 -0.001 0.000 0.224 82 L C 2.061 178.952 176.870 0.034 0.000 1.149 82 L CA 1.213 56.089 54.840 0.060 0.000 0.816 82 L CB -0.893 41.199 42.059 0.055 0.000 0.932 82 L HN 0.079 nan 8.230 nan 0.000 0.449 83 E N 0.465 120.680 120.200 0.025 0.000 2.158 83 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 83 E C 2.270 178.872 176.600 0.004 0.000 0.982 83 E CA 0.791 57.199 56.400 0.012 0.000 0.823 83 E CB 0.031 29.741 29.700 0.015 0.000 0.766 83 E HN 0.500 nan 8.360 nan 0.000 0.468 84 I N 1.568 122.149 120.570 0.018 0.000 2.286 84 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 84 I C 2.074 178.147 176.117 -0.073 0.000 1.115 84 I CA 1.230 62.554 61.300 0.040 0.000 1.392 84 I CB -0.199 37.856 38.000 0.092 0.000 1.065 84 I HN 0.092 nan 8.210 nan 0.000 0.418 85 E N 0.694 120.836 120.200 -0.098 0.000 2.208 85 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 85 E C 2.318 178.816 176.600 -0.170 0.000 0.988 85 E CA 0.988 57.243 56.400 -0.243 0.000 0.828 85 E CB -0.242 29.461 29.700 0.005 0.000 0.763 85 E HN 0.598 nan 8.360 nan 0.000 0.478 86 G N 1.844 110.599 108.800 -0.074 0.000 2.404 86 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.215 86 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.215 86 G C 1.633 176.479 174.900 -0.089 0.000 1.174 86 G CA 0.507 45.576 45.100 -0.052 0.000 0.780 86 G HN 0.096 nan 8.290 nan 0.000 0.537 87 I N 0.439 120.949 120.570 -0.100 0.000 2.151 87 I HA -0.198 3.972 4.170 -0.001 0.000 0.243 87 I C 2.734 178.707 176.117 -0.239 0.000 1.080 87 I CA 0.927 62.152 61.300 -0.125 0.000 1.339 87 I CB -0.255 37.718 38.000 -0.043 0.000 1.039 87 I HN 0.116 nan 8.210 nan 0.000 0.409 88 L N 0.405 121.400 121.223 -0.380 0.000 2.141 88 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 88 L C 2.750 179.477 176.870 -0.239 0.000 1.094 88 L CA 1.478 56.013 54.840 -0.510 0.000 0.763 88 L CB -0.634 40.850 42.059 -0.958 0.000 0.908 88 L HN 0.382 nan 8.230 nan 0.000 0.437 89 S N -0.760 114.858 115.700 -0.138 0.000 2.465 89 S HA -0.151 4.319 4.470 -0.001 0.000 0.241 89 S C 1.800 176.378 174.600 -0.037 0.000 1.000 89 S CA 0.890 59.087 58.200 -0.005 0.000 0.964 89 S CB -0.120 63.092 63.200 0.021 0.000 0.763 89 S HN 0.343 nan 8.310 nan 0.000 0.512 90 K N 0.700 121.051 120.400 -0.080 0.000 2.391 90 K HA 0.218 4.538 4.320 -0.001 0.000 0.197 90 K C -0.045 176.507 176.600 -0.079 0.000 1.087 90 K CA 0.393 56.639 56.287 -0.068 0.000 1.012 90 K CB 0.745 33.207 32.500 -0.063 0.000 0.925 90 K HN 0.423 nan 8.250 nan 0.000 0.547 91 T N 1.594 116.075 114.554 -0.121 0.000 2.824 91 T HA 0.241 4.590 4.350 -0.001 0.000 0.280 91 T C 0.264 174.903 174.700 -0.103 0.000 0.995 91 T CA -0.657 61.371 62.100 -0.119 0.000 1.009 91 T CB 1.922 70.682 68.868 -0.181 0.000 0.955 91 T HN -0.101 nan 8.240 nan 0.000 0.452 92 D N 1.116 121.479 120.400 -0.061 0.000 2.323 92 D HA 0.027 4.666 4.640 -0.001 0.000 0.209 92 D C 1.275 177.552 176.300 -0.037 0.000 0.973 92 D CA 0.602 54.576 54.000 -0.044 0.000 0.874 92 D CB 0.338 41.123 40.800 -0.024 0.000 0.930 92 D HN 0.454 nan 8.370 nan 0.000 0.521 93 S N 0.420 116.101 115.700 -0.032 0.000 2.624 93 S HA 0.209 4.679 4.470 -0.001 0.000 0.246 93 S C 0.627 175.263 174.600 0.059 0.000 1.072 93 S CA -0.597 57.616 58.200 0.021 0.000 1.045 93 S CB -0.511 62.720 63.200 0.050 0.000 0.851 93 S HN 0.229 nan 8.310 nan 0.000 0.480 94 I N -0.505 120.062 120.570 -0.004 0.000 2.938 94 I HA 0.267 4.437 4.170 -0.001 0.000 0.285 94 I C 1.430 177.651 176.117 0.173 0.000 1.182 94 I CA 0.023 61.361 61.300 0.065 0.000 1.388 94 I CB 0.582 38.508 38.000 -0.124 0.000 1.390 94 I HN 0.209 nan 8.210 nan 0.000 0.600 95 H N 3.966 123.142 119.070 0.176 0.000 2.431 95 H HA 0.343 4.899 4.556 -0.001 0.000 0.295 95 H C 0.310 175.710 175.328 0.120 0.000 1.038 95 H CA 0.786 56.940 56.048 0.176 0.000 1.360 95 H CB 0.437 30.334 29.762 0.225 0.000 1.433 95 H HN 0.700 nan 8.280 nan 0.000 0.536 96 R N -0.205 120.362 120.500 0.112 0.000 2.644 96 R HA 0.313 4.653 4.340 -0.001 0.000 0.257 96 R C -2.317 173.994 176.300 0.017 0.000 1.082 96 R CA -0.874 55.197 56.100 -0.049 0.000 0.927 96 R CB 1.053 31.305 30.300 -0.080 0.000 1.258 96 R HN 0.165 nan 8.270 nan 0.000 0.459 97 L N 3.513 124.660 121.223 -0.127 0.000 2.329 97 L HA 0.602 4.942 4.340 -0.001 0.000 0.279 97 L C -1.665 175.107 176.870 -0.163 0.000 1.014 97 L CA -0.269 54.590 54.840 0.032 0.000 0.814 97 L CB 1.429 43.548 42.059 0.100 0.000 1.257 97 L HN 0.598 nan 8.230 nan 0.000 0.424 98 Y N 2.794 123.226 120.300 0.220 0.000 2.662 98 Y HA 0.706 5.256 4.550 -0.001 0.000 0.335 98 Y C -0.497 175.525 175.900 0.204 0.000 1.066 98 Y CA -0.912 57.286 58.100 0.164 0.000 1.116 98 Y CB 1.852 40.370 38.460 0.098 0.000 1.308 98 Y HN 0.512 nan 8.280 nan 0.000 0.502 99 K N 0.013 120.573 120.400 0.267 0.000 2.525 99 K HA 0.711 5.030 4.320 -0.001 0.000 0.254 99 K C -0.966 175.647 176.600 0.022 0.000 0.934 99 K CA -0.488 55.828 56.287 0.049 0.000 0.802 99 K CB 1.983 34.372 32.500 -0.185 0.000 1.295 99 K HN 0.870 nan 8.250 nan 0.000 0.433 100 G N 1.030 109.816 108.800 -0.024 0.000 3.217 100 G HA2 0.100 4.060 3.960 -0.001 0.000 0.213 100 G HA3 0.100 4.060 3.960 -0.001 0.000 0.213 100 G C 0.029 174.902 174.900 -0.044 0.000 1.294 100 G CA -0.231 44.856 45.100 -0.022 0.000 0.987 100 G HN 0.702 nan 8.290 nan 0.000 0.584 101 Q N -0.509 119.276 119.800 -0.025 0.000 2.012 101 Q HA -0.221 4.118 4.340 -0.001 0.000 0.211 101 Q C 2.133 178.118 176.000 -0.025 0.000 1.009 101 Q CA 2.640 58.430 55.803 -0.022 0.000 0.866 101 Q CB -0.316 28.417 28.738 -0.009 0.000 0.945 101 Q HN 0.658 nan 8.270 nan 0.000 0.414 102 N N -1.162 117.532 118.700 -0.010 0.000 2.376 102 N HA 0.125 4.864 4.740 -0.001 0.000 0.177 102 N C 0.448 175.952 175.510 -0.010 0.000 1.024 102 N CA 0.248 53.297 53.050 -0.003 0.000 0.893 102 N CB 0.723 39.219 38.487 0.015 0.000 0.980 102 N HN 0.319 nan 8.380 nan 0.000 0.439 103 G N -0.862 107.919 108.800 -0.031 0.000 2.348 103 G HA2 0.197 4.157 3.960 -0.001 0.000 0.296 103 G HA3 0.197 4.157 3.960 -0.001 0.000 0.296 103 G C -1.783 173.059 174.900 -0.097 0.000 1.258 103 G CA -0.873 44.192 45.100 -0.059 0.000 0.868 103 G HN -0.024 nan 8.290 nan 0.000 0.488 104 Y N 0.355 120.730 120.300 0.126 0.000 2.330 104 Y HA 0.549 5.099 4.550 -0.001 0.000 0.341 104 Y C 1.007 176.997 175.900 0.150 0.000 1.278 104 Y CA 0.988 59.182 58.100 0.157 0.000 1.453 104 Y CB 1.243 39.801 38.460 0.163 0.000 1.342 104 Y HN 0.850 nan 8.280 nan 0.000 0.590 105 A N 1.650 124.704 122.820 0.390 0.000 2.609 105 A HA 0.837 5.156 4.320 -0.001 0.000 0.291 105 A C -1.697 176.162 177.584 0.459 0.000 1.096 105 A CA -0.647 51.565 52.037 0.292 0.000 0.684 105 A CB 1.178 20.285 19.000 0.177 0.000 1.282 105 A HN 0.727 nan 8.150 nan 0.000 0.412 106 F N -1.233 118.837 119.950 0.200 0.000 2.686 106 F HA 0.839 5.366 4.527 -0.001 0.000 0.311 106 F C -0.754 175.165 175.800 0.197 0.000 1.128 106 F CA -0.746 57.397 58.000 0.238 0.000 0.946 106 F CB 1.155 40.213 39.000 0.097 0.000 1.336 106 F HN 0.557 nan 8.300 nan 0.000 0.457 107 E N 1.772 122.207 120.200 0.393 0.000 2.207 107 E HA 0.738 5.087 4.350 -0.001 0.000 0.270 107 E C -1.485 175.331 176.600 0.360 0.000 0.927 107 E CA -1.050 55.480 56.400 0.218 0.000 0.799 107 E CB 3.073 32.919 29.700 0.244 0.000 1.172 107 E HN 0.707 nan 8.360 nan 0.000 0.404 108 I N 1.925 122.608 120.570 0.187 0.000 2.841 108 I HA 0.320 4.489 4.170 -0.001 0.000 0.298 108 I C -1.564 174.575 176.117 0.037 0.000 1.304 108 I CA -0.715 60.746 61.300 0.269 0.000 1.019 108 I CB 1.264 39.547 38.000 0.473 0.000 1.282 108 I HN 0.434 nan 8.210 nan 0.000 0.432 109 F N 4.521 124.505 119.950 0.056 0.000 2.385 109 F HA 0.401 4.927 4.527 -0.001 0.000 0.336 109 F C 0.918 176.455 175.800 -0.438 0.000 1.100 109 F CA 0.064 57.987 58.000 -0.128 0.000 1.116 109 F CB 1.691 40.591 39.000 -0.166 0.000 1.166 109 F HN 0.446 nan 8.300 nan 0.000 0.511 110 S N 3.223 118.644 115.700 -0.465 0.000 2.645 110 S HA 0.352 4.821 4.470 -0.001 0.000 0.266 110 S C -1.925 172.308 174.600 -0.610 0.000 1.258 110 S CA -1.192 56.275 58.200 -1.222 0.000 0.990 110 S CB 1.311 64.094 63.200 -0.695 0.000 0.967 110 S HN 0.372 nan 8.310 nan 0.000 0.556 111 P HA -0.061 nan 4.420 nan 0.000 0.220 111 P C 0.519 177.671 177.300 -0.247 0.000 1.144 111 P CA 1.157 64.063 63.100 -0.323 0.000 0.800 111 P CB -0.004 31.542 31.700 -0.257 0.000 0.772 112 E N -0.999 119.085 120.200 -0.194 0.000 2.465 112 E HA 0.033 4.382 4.350 -0.001 0.000 0.195 112 E C -0.108 176.481 176.600 -0.017 0.000 1.028 112 E CA 0.015 56.346 56.400 -0.115 0.000 0.899 112 E CB -0.464 29.207 29.700 -0.049 0.000 1.032 112 E HN 0.247 nan 8.360 nan 0.000 0.468 113 D N 1.529 121.913 120.400 -0.025 0.000 2.907 113 D HA -0.123 4.516 4.640 -0.001 0.000 0.226 113 D C -0.744 175.724 176.300 0.281 0.000 1.141 113 D CA 0.736 54.801 54.000 0.108 0.000 0.779 113 D CB -0.924 39.859 40.800 -0.028 0.000 1.095 113 D HN 0.231 nan 8.370 nan 0.000 0.430 114 D N 0.750 121.244 120.400 0.156 0.000 2.308 114 D HA 0.273 4.913 4.640 -0.001 0.000 0.251 114 D C 0.486 176.800 176.300 0.023 0.000 1.127 114 D CA -0.359 53.713 54.000 0.120 0.000 0.876 114 D CB 1.323 42.189 40.800 0.110 0.000 1.176 114 D HN 0.063 nan 8.370 nan 0.000 0.446 115 L N 3.817 124.968 121.223 -0.119 0.000 2.281 115 L HA 0.293 4.633 4.340 -0.001 0.000 0.285 115 L C -1.018 175.724 176.870 -0.213 0.000 1.074 115 L CA -0.294 54.275 54.840 -0.451 0.000 0.817 115 L CB 0.576 42.299 42.059 -0.560 0.000 1.168 115 L HN 0.166 nan 8.230 nan 0.000 0.434 116 I N 5.914 126.377 120.570 -0.178 0.000 2.433 116 I HA 0.375 4.544 4.170 -0.001 0.000 0.292 116 I C -0.712 175.303 176.117 -0.170 0.000 1.001 116 I CA -0.555 60.685 61.300 -0.100 0.000 1.119 116 I CB 1.655 39.655 38.000 0.000 0.000 1.289 116 I HN 0.439 nan 8.210 nan 0.000 0.438 117 L N 7.766 128.883 121.223 -0.177 0.000 2.287 117 L HA 0.614 4.954 4.340 -0.001 0.000 0.287 117 L C -0.871 175.846 176.870 -0.255 0.000 1.022 117 L CA 0.062 54.775 54.840 -0.213 0.000 0.814 117 L CB 0.507 42.464 42.059 -0.171 0.000 1.217 117 L HN 0.362 nan 8.230 nan 0.000 0.420 118 I N 5.874 126.157 120.570 -0.479 0.000 2.362 118 I HA 0.429 4.598 4.170 -0.001 0.000 0.289 118 I C -0.533 175.421 176.117 -0.270 0.000 0.994 118 I CA -0.545 60.471 61.300 -0.473 0.000 1.158 118 I CB 1.129 38.675 38.000 -0.757 0.000 1.315 118 I HN 0.859 nan 8.210 nan 0.000 0.451 119 H N 3.868 122.809 119.070 -0.215 0.000 2.942 119 H HA 0.800 5.356 4.556 -0.001 0.000 0.316 119 H C -1.009 174.277 175.328 -0.071 0.000 1.323 119 H CA -0.843 55.130 56.048 -0.124 0.000 1.144 119 H CB 1.884 31.562 29.762 -0.139 0.000 1.866 119 H HN 0.429 nan 8.280 nan 0.000 0.545 120 A N 0.286 123.076 122.820 -0.050 0.000 2.592 120 A HA 0.272 4.592 4.320 -0.001 0.000 0.290 120 A C -0.556 177.065 177.584 0.062 0.000 0.998 120 A CA -0.452 51.537 52.037 -0.080 0.000 0.983 120 A CB 0.045 19.035 19.000 -0.017 0.000 1.240 120 A HN 0.504 nan 8.150 nan 0.000 0.535 121 E N 0.318 120.711 120.200 0.322 0.000 2.242 121 E HA 0.324 4.673 4.350 -0.001 0.000 0.275 121 E C -0.543 176.154 176.600 0.161 0.000 1.002 121 E CA -0.433 56.086 56.400 0.198 0.000 0.841 121 E CB 1.092 30.863 29.700 0.117 0.000 1.109 121 E HN 0.273 nan 8.360 nan 0.000 0.394 122 D N 0.080 120.522 120.400 0.070 0.000 2.363 122 D HA -0.033 4.606 4.640 -0.001 0.000 0.220 122 D C -0.181 176.134 176.300 0.025 0.000 0.994 122 D CA 0.643 54.671 54.000 0.046 0.000 0.890 122 D CB 0.289 41.102 40.800 0.022 0.000 0.906 122 D HN 0.182 nan 8.370 nan 0.000 0.530 123 D N 0.169 120.569 120.400 0.001 0.000 2.470 123 D HA 0.004 4.643 4.640 -0.001 0.000 0.233 123 D C 0.844 177.077 176.300 -0.112 0.000 1.372 123 D CA -0.600 53.372 54.000 -0.047 0.000 0.994 123 D CB 0.646 41.426 40.800 -0.034 0.000 1.377 123 D HN 0.057 nan 8.370 nan 0.000 0.586 124 I N 1.109 121.543 120.570 -0.227 0.000 3.010 124 I HA 0.005 4.175 4.170 -0.001 0.000 0.271 124 I C 1.284 177.260 176.117 -0.235 0.000 1.293 124 I CA 1.026 62.100 61.300 -0.377 0.000 1.452 124 I CB -0.018 37.599 38.000 -0.639 0.000 1.082 124 I HN 0.275 nan 8.210 nan 0.000 0.484 125 A N 1.658 124.391 122.820 -0.146 0.000 2.167 125 A HA -0.067 4.253 4.320 -0.001 0.000 0.214 125 A C 2.407 179.953 177.584 -0.063 0.000 1.151 125 A CA 1.168 53.149 52.037 -0.094 0.000 0.735 125 A CB -0.624 18.338 19.000 -0.064 0.000 0.802 125 A HN 0.692 nan 8.150 nan 0.000 0.467 126 S N -0.399 115.263 115.700 -0.064 0.000 2.522 126 S HA 0.184 4.654 4.470 -0.001 0.000 0.227 126 S C 0.572 175.157 174.600 -0.024 0.000 0.986 126 S CA -0.257 57.922 58.200 -0.035 0.000 0.929 126 S CB -0.661 62.523 63.200 -0.028 0.000 0.769 126 S HN 0.397 nan 8.310 nan 0.000 0.529 127 L N 3.180 124.370 121.223 -0.055 0.000 2.462 127 L HA 0.298 4.638 4.340 -0.001 0.000 0.272 127 L C -0.080 176.853 176.870 0.106 0.000 1.166 127 L CA -0.639 54.198 54.840 -0.006 0.000 0.880 127 L CB 0.685 42.641 42.059 -0.172 0.000 1.142 127 L HN 0.222 nan 8.230 nan 0.000 0.473 128 V N 0.440 120.455 119.914 0.168 0.000 2.448 128 V HA 0.395 4.515 4.120 -0.001 0.000 0.295 128 V C -0.087 176.135 176.094 0.213 0.000 1.025 128 V CA -0.960 61.444 62.300 0.172 0.000 0.859 128 V CB 1.578 33.453 31.823 0.085 0.000 0.988 128 V HN 0.784 nan 8.190 nan 0.000 0.431 129 E N 3.201 123.488 120.200 0.144 0.000 2.351 129 E HA 0.298 4.647 4.350 -0.001 0.000 0.266 129 E C -0.054 176.524 176.600 -0.037 0.000 1.031 129 E CA -0.319 56.019 56.400 -0.102 0.000 0.911 129 E CB 1.376 30.965 29.700 -0.185 0.000 0.986 129 E HN 1.053 nan 8.360 nan 0.000 0.446 130 V N 3.724 123.629 119.914 -0.015 0.000 2.461 130 V HA 0.442 4.562 4.120 -0.001 0.000 0.275 130 V C 0.929 177.015 176.094 -0.014 0.000 1.047 130 V CA 0.372 62.694 62.300 0.035 0.000 0.955 130 V CB 1.210 33.118 31.823 0.142 0.000 0.988 130 V HN 0.770 nan 8.190 nan 0.000 0.471 131 G N 4.668 113.461 108.800 -0.012 0.000 2.454 131 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.214 131 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.214 131 G C 0.495 175.381 174.900 -0.023 0.000 1.217 131 G CA 0.125 45.209 45.100 -0.027 0.000 0.799 131 G HN 0.823 nan 8.290 nan 0.000 0.538 132 E N 1.098 121.289 120.200 -0.014 0.000 2.129 132 E HA 0.269 4.619 4.350 -0.001 0.000 0.283 132 E C -0.258 176.325 176.600 -0.029 0.000 1.080 132 E CA -0.308 56.077 56.400 -0.024 0.000 0.867 132 E CB 1.306 30.991 29.700 -0.025 0.000 1.056 132 E HN 0.162 nan 8.360 nan 0.000 0.404 133 K N 4.676 125.054 120.400 -0.036 0.000 2.451 133 K HA 0.077 4.396 4.320 -0.001 0.000 0.280 133 K C -1.956 174.565 176.600 -0.132 0.000 1.020 133 K CA -1.203 55.057 56.287 -0.045 0.000 1.008 133 K CB 0.392 32.879 32.500 -0.022 0.000 0.917 133 K HN 0.279 nan 8.250 nan 0.000 0.478 134 P HA 0.180 nan 4.420 nan 0.000 0.284 134 P C -1.230 175.720 177.300 -0.583 0.000 1.292 134 P CA -0.538 62.281 63.100 -0.468 0.000 0.800 134 P CB 0.638 31.922 31.700 -0.693 0.000 1.188 135 E N -0.452 119.440 120.200 -0.514 0.000 2.216 135 E HA 0.422 4.771 4.350 -0.001 0.000 0.279 135 E C -0.969 175.302 176.600 -0.549 0.000 0.997 135 E CA -0.287 55.889 56.400 -0.374 0.000 0.817 135 E CB 0.580 30.164 29.700 -0.193 0.000 1.096 135 E HN 0.270 nan 8.360 nan 0.000 0.393 136 F N 1.720 121.593 119.950 -0.129 0.000 2.444 136 F HA 0.273 4.799 4.527 -0.001 0.000 0.342 136 F C 0.570 176.323 175.800 -0.079 0.000 1.121 136 F CA -0.615 57.308 58.000 -0.127 0.000 0.997 136 F CB 1.515 40.416 39.000 -0.165 0.000 1.130 136 F HN 0.287 nan 8.300 nan 0.000 0.454 137 Q N 0.551 120.415 119.800 0.106 0.000 2.195 137 Q HA 0.713 5.052 4.340 -0.001 0.000 0.250 137 Q C -0.676 175.368 176.000 0.074 0.000 0.988 137 Q CA -0.885 54.955 55.803 0.062 0.000 0.911 137 Q CB 2.223 30.979 28.738 0.029 0.000 1.258 137 Q HN 0.613 nan 8.270 nan 0.000 0.475 138 T N 0.103 114.684 114.554 0.045 0.000 3.578 138 T HA 0.175 4.524 4.350 -0.001 0.000 0.343 138 T C -1.307 173.408 174.700 0.025 0.000 1.126 138 T CA -0.594 61.528 62.100 0.037 0.000 1.092 138 T CB 0.657 69.541 68.868 0.026 0.000 1.160 138 T HN 0.500 nan 8.240 nan 0.000 0.469 139 D N 2.974 123.389 120.400 0.026 0.000 2.339 139 D HA 0.277 4.916 4.640 -0.001 0.000 0.217 139 D C 0.678 176.987 176.300 0.016 0.000 1.050 139 D CA 0.165 54.176 54.000 0.019 0.000 0.856 139 D CB 0.242 41.054 40.800 0.020 0.000 0.922 139 D HN 0.433 nan 8.370 nan 0.000 0.518 140 L N 0.542 121.774 121.223 0.016 0.000 2.397 140 L HA 0.302 4.642 4.340 -0.001 0.000 0.271 140 L C 1.259 178.133 176.870 0.008 0.000 1.148 140 L CA -0.434 54.414 54.840 0.012 0.000 0.825 140 L CB 1.239 43.305 42.059 0.012 0.000 1.117 140 L HN -0.031 nan 8.230 nan 0.000 0.456 141 A N 1.911 124.735 122.820 0.006 0.000 2.275 141 A HA 0.184 4.503 4.320 -0.001 0.000 0.212 141 A C 0.630 178.216 177.584 0.003 0.000 1.201 141 A CA 0.274 52.314 52.037 0.004 0.000 0.843 141 A CB 0.178 19.180 19.000 0.004 0.000 0.873 141 A HN 0.545 nan 8.150 nan 0.000 0.492 142 S N -0.988 114.714 115.700 0.003 0.000 2.543 142 S HA 0.400 4.869 4.470 -0.001 0.000 0.271 142 S C 0.577 175.177 174.600 -0.001 0.000 1.148 142 S CA -0.250 57.951 58.200 0.001 0.000 0.914 142 S CB 0.784 63.987 63.200 0.005 0.000 1.096 142 S HN 0.639 nan 8.310 nan 0.000 0.471 143 I N 1.669 122.236 120.570 -0.006 0.000 3.001 143 I HA 0.220 4.389 4.170 -0.001 0.000 0.268 143 I C 0.757 176.871 176.117 -0.004 0.000 1.267 143 I CA 0.246 61.539 61.300 -0.013 0.000 1.472 143 I CB -0.263 37.721 38.000 -0.027 0.000 1.089 143 I HN 0.367 nan 8.210 nan 0.000 0.468 144 S N 2.454 118.158 115.700 0.006 0.000 2.575 144 S HA 0.195 4.664 4.470 -0.001 0.000 0.295 144 S C 0.221 174.843 174.600 0.036 0.000 1.267 144 S CA -0.230 57.983 58.200 0.022 0.000 1.074 144 S CB 0.122 63.337 63.200 0.025 0.000 0.829 144 S HN 0.279 nan 8.310 nan 0.000 0.497 145 L N 3.941 125.202 121.223 0.063 0.000 2.418 145 L HA 0.065 4.405 4.340 -0.001 0.000 0.274 145 L C 1.748 178.689 176.870 0.118 0.000 1.135 145 L CA -0.396 54.509 54.840 0.107 0.000 0.870 145 L CB 0.666 42.837 42.059 0.188 0.000 1.154 145 L HN 0.879 nan 8.230 nan 0.000 0.462 146 S N 2.881 118.623 115.700 0.069 0.000 2.345 146 S HA -0.103 4.367 4.470 -0.001 0.000 0.219 146 S C 0.641 175.244 174.600 0.004 0.000 1.031 146 S CA 0.583 58.801 58.200 0.031 0.000 0.984 146 S CB 0.120 63.328 63.200 0.014 0.000 0.874 146 S HN 0.578 nan 8.310 nan 0.000 0.451 147 K N 0.447 120.856 120.400 0.015 0.000 2.482 147 K HA 0.569 4.889 4.320 -0.001 0.000 0.251 147 K C -1.148 175.472 176.600 0.035 0.000 0.936 147 K CA -1.006 55.250 56.287 -0.052 0.000 0.791 147 K CB 1.281 33.743 32.500 -0.062 0.000 1.213 147 K HN 0.420 nan 8.250 nan 0.000 0.428 148 F N -0.284 119.624 119.950 -0.070 0.000 2.685 148 F HA 0.768 5.294 4.527 -0.001 0.000 0.315 148 F C -1.200 174.548 175.800 -0.087 0.000 1.126 148 F CA -0.920 57.025 58.000 -0.091 0.000 0.950 148 F CB 1.748 40.687 39.000 -0.101 0.000 1.360 148 F HN 0.497 nan 8.300 nan 0.000 0.469 149 E N 1.449 121.727 120.200 0.130 0.000 2.256 149 E HA 0.537 4.887 4.350 -0.001 0.000 0.268 149 E C -1.507 175.172 176.600 0.131 0.000 0.877 149 E CA -0.712 55.706 56.400 0.030 0.000 0.757 149 E CB 1.727 31.417 29.700 -0.017 0.000 1.183 149 E HN 0.589 nan 8.360 nan 0.000 0.418 150 I N 3.226 123.854 120.570 0.096 0.000 2.365 150 I HA 0.332 4.501 4.170 -0.001 0.000 0.291 150 I C 0.382 176.499 176.117 -0.000 0.000 1.004 150 I CA -0.102 61.239 61.300 0.068 0.000 1.311 150 I CB 0.645 38.676 38.000 0.051 0.000 1.401 150 I HN 0.588 nan 8.210 nan 0.000 0.491 154 L N 2.481 123.578 121.223 -0.211 0.000 2.346 154 L HA 0.512 4.851 4.340 -0.001 0.000 0.276 154 L C -0.517 176.391 176.870 0.064 0.000 1.006 154 L CA -0.855 53.935 54.840 -0.083 0.000 0.817 154 L CB 1.499 43.528 42.059 -0.049 0.000 1.272 154 L HN 0.549 nan 8.230 nan 0.000 0.421 155 H N 3.214 122.376 119.070 0.154 0.000 2.668 155 H HA 0.405 4.961 4.556 -0.001 0.000 0.303 155 H C -0.797 174.636 175.328 0.174 0.000 1.074 155 H CA -0.419 55.718 56.048 0.148 0.000 1.406 155 H CB 1.446 31.268 29.762 0.100 0.000 1.442 155 H HN 0.221 nan 8.280 nan 0.000 0.482 156 L N 7.011 128.407 121.223 0.289 0.000 2.376 156 L HA 0.417 4.757 4.340 -0.001 0.000 0.275 156 L C -2.586 174.328 176.870 0.073 0.000 0.987 156 L CA -2.233 52.694 54.840 0.146 0.000 0.828 156 L CB 1.534 43.608 42.059 0.024 0.000 1.249 156 L HN 0.424 nan 8.230 nan 0.000 0.409 157 P HA 0.166 nan 4.420 nan 0.000 0.270 157 P C 0.487 177.783 177.300 -0.007 0.000 1.223 157 P CA -0.091 63.020 63.100 0.018 0.000 0.785 157 P CB 0.376 32.083 31.700 0.012 0.000 0.923 158 T N -2.862 111.690 114.554 -0.004 0.000 3.023 158 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 158 T C 0.931 175.614 174.700 -0.028 0.000 1.093 158 T CA 1.101 63.192 62.100 -0.014 0.000 1.129 158 T CB -0.752 68.114 68.868 -0.004 0.000 0.899 158 T HN 0.426 nan 8.240 nan 0.000 0.491 159 D N 1.813 122.198 120.400 -0.024 0.000 2.349 159 D HA 0.118 4.758 4.640 -0.001 0.000 0.215 159 D C 0.880 177.154 176.300 -0.043 0.000 1.016 159 D CA -0.312 53.671 54.000 -0.028 0.000 0.870 159 D CB -0.508 40.281 40.800 -0.017 0.000 0.917 159 D HN 0.768 nan 8.370 nan 0.000 0.524 160 I N -3.378 117.159 120.570 -0.055 0.000 2.797 160 I HA 0.596 4.765 4.170 -0.001 0.000 0.307 160 I C -0.748 175.291 176.117 -0.130 0.000 1.033 160 I CA -0.989 60.262 61.300 -0.081 0.000 1.071 160 I CB 2.516 40.480 38.000 -0.059 0.000 1.255 160 I HN -0.373 nan 8.210 nan 0.000 0.445 161 E N 2.744 122.840 120.200 -0.172 0.000 2.199 161 E HA 0.290 4.640 4.350 -0.001 0.000 0.269 161 E C -1.132 175.304 176.600 -0.273 0.000 0.899 161 E CA -0.559 55.704 56.400 -0.228 0.000 0.772 161 E CB 2.267 31.840 29.700 -0.212 0.000 1.155 161 E HN 0.709 nan 8.360 nan 0.000 0.408 162 S N 1.894 117.408 115.700 -0.309 0.000 2.580 162 S HA 0.123 4.593 4.470 -0.001 0.000 0.274 162 S C 0.871 175.396 174.600 -0.126 0.000 1.329 162 S CA -0.363 57.723 58.200 -0.190 0.000 1.036 162 S CB 0.193 63.234 63.200 -0.266 0.000 0.919 162 S HN 0.412 nan 8.310 nan 0.000 0.515 163 F N 2.625 122.605 119.950 0.049 0.000 2.333 163 F HA 0.126 4.652 4.527 -0.001 0.000 0.300 163 F C 1.021 176.846 175.800 0.042 0.000 1.083 163 F CA 0.556 58.563 58.000 0.012 0.000 1.395 163 F CB -0.235 38.796 39.000 0.052 0.000 1.056 163 F HN 0.411 nan 8.300 nan 0.000 0.529 164 L N 1.559 122.967 121.223 0.308 0.000 2.433 164 L HA 0.089 4.428 4.340 -0.001 0.000 0.275 164 L C 0.232 177.236 176.870 0.224 0.000 1.128 164 L CA -0.342 54.679 54.840 0.301 0.000 0.875 164 L CB 0.152 42.488 42.059 0.461 0.000 1.171 164 L HN -0.083 nan 8.230 nan 0.000 0.463 165 E N 1.929 122.224 120.200 0.158 0.000 2.301 165 E HA 0.141 4.490 4.350 -0.001 0.000 0.275 165 E C 0.850 177.536 176.600 0.144 0.000 1.030 165 E CA -0.198 56.271 56.400 0.115 0.000 0.852 165 E CB 1.632 31.368 29.700 0.061 0.000 1.060 165 E HN 0.466 nan 8.360 nan 0.000 0.401 166 S N 1.506 117.286 115.700 0.132 0.000 2.402 166 S HA -0.169 4.301 4.470 -0.001 0.000 0.233 166 S C 1.767 176.418 174.600 0.085 0.000 1.030 166 S CA 1.523 59.793 58.200 0.118 0.000 1.003 166 S CB -0.004 63.254 63.200 0.097 0.000 0.813 166 S HN 0.486 nan 8.310 nan 0.000 0.477 167 S N 1.973 117.713 115.700 0.068 0.000 2.359 167 S HA -0.203 4.267 4.470 -0.001 0.000 0.224 167 S C 1.797 176.435 174.600 0.062 0.000 1.035 167 S CA 1.405 59.636 58.200 0.051 0.000 1.018 167 S CB -0.413 62.808 63.200 0.035 0.000 0.876 167 S HN 0.658 nan 8.310 nan 0.000 0.448 168 E N 1.639 121.887 120.200 0.080 0.000 2.014 168 E HA 0.039 4.389 4.350 -0.001 0.000 0.190 168 E C 2.216 178.893 176.600 0.128 0.000 0.980 168 E CA 1.117 57.575 56.400 0.098 0.000 0.807 168 E CB -0.418 29.343 29.700 0.103 0.000 0.770 168 E HN 0.694 nan 8.360 nan 0.000 0.451 169 I N -0.722 119.939 120.570 0.152 0.000 3.334 169 I HA 0.107 4.276 4.170 -0.001 0.000 0.282 169 I C 1.291 177.463 176.117 0.091 0.000 1.313 169 I CA 0.576 61.973 61.300 0.162 0.000 1.396 169 I CB -1.084 37.026 38.000 0.184 0.000 1.054 169 I HN 0.162 nan 8.210 nan 0.000 0.495 170 G N 1.972 110.818 108.800 0.076 0.000 2.627 170 G HA2 -0.432 3.528 3.960 -0.001 0.000 0.312 170 G HA3 -0.432 3.528 3.960 -0.001 0.000 0.312 170 G C 0.849 175.765 174.900 0.025 0.000 1.299 170 G CA 1.131 46.260 45.100 0.048 0.000 0.989 170 G HN 0.765 nan 8.290 nan 0.000 0.547 171 A N -1.435 121.392 122.820 0.012 0.000 2.147 171 A HA 0.474 4.794 4.320 -0.001 0.000 0.211 171 A C 2.516 180.086 177.584 -0.023 0.000 1.160 171 A CA 1.797 53.831 52.037 -0.005 0.000 0.781 171 A CB -0.209 18.791 19.000 -0.001 0.000 0.842 171 A HN 1.167 nan 8.150 nan 0.000 0.475 172 S N -0.773 114.916 115.700 -0.019 0.000 2.440 172 S HA 0.028 4.498 4.470 -0.001 0.000 0.238 172 S C 0.438 174.990 174.600 -0.080 0.000 1.010 172 S CA 0.777 58.954 58.200 -0.039 0.000 0.972 172 S CB -0.227 62.955 63.200 -0.030 0.000 0.774 172 S HN 0.467 nan 8.310 nan 0.000 0.501 173 L N 1.419 122.582 121.223 -0.099 0.000 2.441 173 L HA 0.443 4.783 4.340 -0.001 0.000 0.270 173 L C -1.781 174.929 176.870 -0.267 0.000 0.973 173 L CA -0.480 54.234 54.840 -0.210 0.000 0.842 173 L CB 2.050 43.977 42.059 -0.220 0.000 1.239 173 L HN -0.148 nan 8.230 nan 0.000 0.406 174 D N 3.095 123.318 120.400 -0.294 0.000 2.344 174 D HA 0.392 5.032 4.640 -0.001 0.000 0.239 174 D C -1.180 174.957 176.300 -0.272 0.000 1.064 174 D CA -0.014 53.861 54.000 -0.208 0.000 0.829 174 D CB 1.049 41.778 40.800 -0.119 0.000 1.129 174 D HN 0.041 nan 8.370 nan 0.000 0.506 175 F N 3.340 123.299 119.950 0.016 0.000 2.411 175 F HA 0.432 4.959 4.527 -0.001 0.000 0.350 175 F C 0.451 176.268 175.800 0.029 0.000 1.114 175 F CA -0.614 57.401 58.000 0.026 0.000 1.135 175 F CB 0.848 39.874 39.000 0.042 0.000 1.120 175 F HN 0.201 nan 8.300 nan 0.000 0.495 176 I N 5.969 126.680 120.570 0.235 0.000 2.354 176 I HA 0.316 4.485 4.170 -0.001 0.000 0.292 176 I C -2.257 174.001 176.117 0.235 0.000 0.989 176 I CA -2.267 59.150 61.300 0.196 0.000 1.188 176 I CB 1.631 39.733 38.000 0.170 0.000 1.342 176 I HN 0.325 nan 8.210 nan 0.000 0.457 177 P HA 0.276 nan 4.420 nan 0.000 0.269 177 P C -1.009 176.362 177.300 0.119 0.000 1.209 177 P CA -0.139 63.031 63.100 0.117 0.000 0.776 177 P CB 0.838 32.581 31.700 0.071 0.000 0.876 178 A N 1.921 124.786 122.820 0.075 0.000 2.594 178 A HA 0.580 4.899 4.320 -0.001 0.000 0.296 178 A C -1.642 175.938 177.584 -0.007 0.000 1.056 178 A CA -0.544 51.500 52.037 0.012 0.000 0.693 178 A CB 1.160 20.157 19.000 -0.004 0.000 1.278 178 A HN 0.410 nan 8.150 nan 0.000 0.408 179 Q N -0.338 119.438 119.800 -0.039 0.000 2.377 179 Q HA 0.810 5.150 4.340 -0.001 0.000 0.271 179 Q C -0.079 175.897 176.000 -0.039 0.000 1.077 179 Q CA 0.291 56.080 55.803 -0.024 0.000 0.820 179 Q CB 2.430 31.159 28.738 -0.015 0.000 1.347 179 Q HN 1.948 nan 8.270 nan 0.000 0.444 180 G N 0.207 108.996 108.800 -0.017 0.000 2.402 180 G HA2 0.157 4.117 3.960 -0.001 0.000 0.301 180 G HA3 0.157 4.117 3.960 -0.001 0.000 0.301 180 G C -0.210 174.693 174.900 0.004 0.000 1.615 180 G CA -0.468 44.624 45.100 -0.013 0.000 0.889 180 G HN 0.582 nan 8.290 nan 0.000 0.647 181 Q N -0.070 119.733 119.800 0.006 0.000 2.135 181 Q HA -0.085 4.255 4.340 -0.001 0.000 0.204 181 Q C 0.687 176.696 176.000 0.016 0.000 0.981 181 Q CA 1.984 57.793 55.803 0.009 0.000 0.856 181 Q CB 0.066 28.808 28.738 0.007 0.000 0.902 181 Q HN 0.349 nan 8.270 nan 0.000 0.425 182 D N 0.191 120.603 120.400 0.021 0.000 2.340 182 D HA 0.151 4.791 4.640 -0.001 0.000 0.217 182 D C 1.327 177.654 176.300 0.046 0.000 1.081 182 D CA 0.078 54.096 54.000 0.029 0.000 0.842 182 D CB 0.290 41.108 40.800 0.031 0.000 0.934 182 D HN 0.262 nan 8.370 nan 0.000 0.511 183 L N 0.405 121.657 121.223 0.048 0.000 2.376 183 L HA -0.037 4.303 4.340 -0.001 0.000 0.219 183 L C 1.738 178.652 176.870 0.075 0.000 1.133 183 L CA 1.201 56.084 54.840 0.072 0.000 0.816 183 L CB -0.093 42.006 42.059 0.066 0.000 0.933 183 L HN 0.104 nan 8.230 nan 0.000 0.449 184 T N -4.855 109.733 114.554 0.057 0.000 3.170 184 T HA 0.178 4.527 4.350 -0.001 0.000 0.288 184 T C 0.264 174.994 174.700 0.050 0.000 0.992 184 T CA -0.263 61.873 62.100 0.059 0.000 0.909 184 T CB -0.030 68.868 68.868 0.050 0.000 1.133 184 T HN -0.097 nan 8.240 nan 0.000 0.530 185 V N 2.591 122.529 119.914 0.040 0.000 2.763 185 V HA 0.200 4.319 4.120 -0.001 0.000 0.306 185 V C 0.436 176.545 176.094 0.025 0.000 1.059 185 V CA -0.138 62.177 62.300 0.024 0.000 1.138 185 V CB 0.509 32.338 31.823 0.010 0.000 0.940 185 V HN 0.659 nan 8.190 nan 0.000 0.489 186 D N 3.794 124.204 120.400 0.016 0.000 2.571 186 D HA -0.092 4.547 4.640 -0.001 0.000 0.231 186 D C 1.373 177.672 176.300 -0.001 0.000 1.133 186 D CA 1.191 55.199 54.000 0.013 0.000 0.862 186 D CB 0.355 41.157 40.800 0.003 0.000 1.179 186 D HN 0.790 nan 8.370 nan 0.000 0.474 187 N N 0.583 119.288 118.700 0.008 0.000 2.550 187 N HA -0.159 4.581 4.740 -0.001 0.000 0.186 187 N C 1.023 176.512 175.510 -0.034 0.000 1.110 187 N CA 0.827 53.878 53.050 0.001 0.000 0.912 187 N CB -0.062 38.440 38.487 0.025 0.000 0.968 187 N HN 0.415 nan 8.380 nan 0.000 0.448 188 T N -3.141 111.385 114.554 -0.047 0.000 3.088 188 T HA 0.096 4.445 4.350 -0.001 0.000 0.259 188 T C 1.705 176.322 174.700 -0.139 0.000 1.122 188 T CA 0.166 62.217 62.100 -0.081 0.000 1.095 188 T CB -0.116 68.717 68.868 -0.060 0.000 0.930 188 T HN 0.059 nan 8.240 nan 0.000 0.508 189 V N 2.097 121.938 119.914 -0.122 0.000 2.488 189 V HA 0.117 4.237 4.120 -0.001 0.000 0.246 189 V C 1.629 177.578 176.094 -0.241 0.000 1.046 189 V CA 1.454 63.666 62.300 -0.147 0.000 1.053 189 V CB -0.640 31.133 31.823 -0.083 0.000 0.679 189 V HN 0.856 nan 8.190 nan 0.000 0.458 190 T N -4.221 110.196 114.554 -0.228 0.000 2.901 190 T HA 0.383 4.733 4.350 -0.001 0.000 0.293 190 T C -1.037 173.514 174.700 -0.249 0.000 1.084 190 T CA -0.705 61.252 62.100 -0.238 0.000 1.008 190 T CB 1.620 70.455 68.868 -0.055 0.000 1.170 190 T HN 0.153 nan 8.240 nan 0.000 0.509 191 W N 2.327 123.640 121.300 0.022 0.000 2.507 191 W HA 0.515 5.175 4.660 -0.001 0.000 0.334 191 W C -0.063 176.475 176.519 0.031 0.000 1.165 191 W CA 0.231 57.590 57.345 0.024 0.000 1.460 191 W CB 0.026 29.498 29.460 0.020 0.000 1.404 191 W HN 0.830 nan 8.180 nan 0.000 0.435 192 D N 1.053 121.570 120.400 0.194 0.000 2.768 192 D HA 0.159 4.799 4.640 -0.001 0.000 0.327 192 D C -1.401 174.959 176.300 0.100 0.000 1.302 192 D CA -0.822 53.261 54.000 0.138 0.000 0.897 192 D CB 1.406 42.270 40.800 0.106 0.000 1.420 192 D HN 0.062 nan 8.370 nan 0.000 0.494 193 L N 1.764 123.033 121.223 0.078 0.000 2.584 193 L HA 0.316 4.656 4.340 -0.001 0.000 0.272 193 L C 0.104 177.002 176.870 0.047 0.000 1.195 193 L CA 0.741 55.609 54.840 0.046 0.000 0.920 193 L CB -0.211 41.873 42.059 0.041 0.000 1.173 193 L HN 0.430 nan 8.230 nan 0.000 0.489 197 K N 2.714 122.809 120.400 -0.507 0.000 2.185 197 K HA 0.655 4.974 4.320 -0.001 0.000 0.269 197 K C -1.556 174.722 176.600 -0.536 0.000 0.987 197 K CA -0.447 55.601 56.287 -0.398 0.000 0.865 197 K CB 0.917 33.156 32.500 -0.435 0.000 1.090 197 K HN 0.375 nan 8.250 nan 0.000 0.450 198 F N 5.370 125.229 119.950 -0.152 0.000 2.361 198 F HA 0.332 4.858 4.527 -0.001 0.000 0.364 198 F C 0.058 175.897 175.800 0.065 0.000 1.117 198 F CA -0.924 57.023 58.000 -0.088 0.000 1.071 198 F CB 0.987 39.861 39.000 -0.210 0.000 1.188 198 F HN 0.152 nan 8.300 nan 0.000 0.464 199 L N 5.257 126.580 121.223 0.168 0.000 2.290 199 L HA 0.644 4.983 4.340 -0.001 0.000 0.284 199 L C -0.186 176.797 176.870 0.189 0.000 1.078 199 L CA -0.925 54.014 54.840 0.166 0.000 0.815 199 L CB 1.028 43.131 42.059 0.074 0.000 1.162 199 L HN 0.439 nan 8.230 nan 0.000 0.435 200 V N -0.045 119.988 119.914 0.199 0.000 2.914 200 V HA 0.430 4.550 4.120 -0.001 0.000 0.314 200 V C 0.656 176.822 176.094 0.120 0.000 1.084 200 V CA -0.902 61.505 62.300 0.177 0.000 0.963 200 V CB 1.713 33.664 31.823 0.214 0.000 1.025 200 V HN 0.792 nan 8.190 nan 0.000 0.432 201 N N 1.650 120.404 118.700 0.090 0.000 2.018 201 N HA -0.179 4.560 4.740 -0.001 0.000 0.196 201 N C 0.407 175.951 175.510 0.057 0.000 1.043 201 N CA 1.864 54.951 53.050 0.062 0.000 0.856 201 N CB -0.030 38.485 38.487 0.046 0.000 1.042 201 N HN 0.963 nan 8.380 nan 0.000 0.423 202 E N -0.808 119.423 120.200 0.052 0.000 2.292 202 E HA 0.344 4.693 4.350 -0.001 0.000 0.272 202 E C -1.648 174.977 176.600 0.041 0.000 0.881 202 E CA -0.846 55.578 56.400 0.040 0.000 0.754 202 E CB 1.695 31.407 29.700 0.018 0.000 1.201 202 E HN 0.138 nan 8.360 nan 0.000 0.425 203 L N 3.879 125.129 121.223 0.044 0.000 2.281 203 L HA 0.334 4.674 4.340 -0.001 0.000 0.285 203 L C -0.869 175.982 176.870 -0.031 0.000 1.074 203 L CA 0.175 55.034 54.840 0.032 0.000 0.817 203 L CB 1.013 43.116 42.059 0.074 0.000 1.168 203 L HN 0.435 nan 8.230 nan 0.000 0.434 204 D N 4.197 124.543 120.400 -0.090 0.000 2.441 204 D HA 0.254 4.893 4.640 -0.001 0.000 0.231 204 D C 1.087 177.257 176.300 -0.217 0.000 1.073 204 D CA -0.188 53.733 54.000 -0.131 0.000 0.850 204 D CB 0.655 41.376 40.800 -0.132 0.000 1.062 204 D HN 0.581 nan 8.370 nan 0.000 0.524 205 I N 2.603 123.065 120.570 -0.179 0.000 2.394 205 I HA -0.181 3.989 4.170 -0.001 0.000 0.251 205 I C 2.217 178.160 176.117 -0.289 0.000 1.136 205 I CA 0.770 61.933 61.300 -0.228 0.000 1.425 205 I CB -0.041 37.897 38.000 -0.105 0.000 1.079 205 I HN 0.482 nan 8.210 nan 0.000 0.425 206 A N 0.506 123.202 122.820 -0.207 0.000 1.877 206 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 206 A C 2.492 179.932 177.584 -0.240 0.000 1.186 206 A CA 2.281 54.208 52.037 -0.184 0.000 0.620 206 A CB -0.722 18.204 19.000 -0.124 0.000 0.822 206 A HN 0.411 nan 8.150 nan 0.000 0.443 207 S N 0.068 115.610 115.700 -0.263 0.000 2.383 207 S HA -0.070 4.399 4.470 -0.001 0.000 0.227 207 S C 1.802 176.163 174.600 -0.399 0.000 1.026 207 S CA 1.434 59.468 58.200 -0.277 0.000 0.981 207 S CB -0.463 62.587 63.200 -0.250 0.000 0.818 207 S HN 0.484 nan 8.310 nan 0.000 0.472 208 L N 0.873 121.740 121.223 -0.593 0.000 2.056 208 L HA -0.034 4.305 4.340 -0.001 0.000 0.207 208 L C 2.792 179.194 176.870 -0.780 0.000 1.078 208 L CA 1.085 55.377 54.840 -0.914 0.000 0.749 208 L CB -0.404 40.660 42.059 -1.659 0.000 0.901 208 L HN 0.199 nan 8.230 nan 0.000 0.433 209 R N -0.254 119.842 120.500 -0.672 0.000 2.083 209 R HA -0.241 4.099 4.340 -0.001 0.000 0.237 209 R C 2.331 178.488 176.300 -0.239 0.000 1.137 209 R CA 1.855 57.661 56.100 -0.489 0.000 0.951 209 R CB -0.370 29.750 30.300 -0.299 0.000 0.851 209 R HN 0.403 nan 8.270 nan 0.000 0.434 210 Q N 1.125 120.799 119.800 -0.210 0.000 2.030 210 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 210 Q C 2.069 177.972 176.000 -0.161 0.000 0.986 210 Q CA 1.949 57.669 55.803 -0.139 0.000 0.843 210 Q CB -0.021 28.632 28.738 -0.141 0.000 0.904 210 Q HN 0.155 nan 8.270 nan 0.000 0.420 211 K N -0.623 119.604 120.400 -0.288 0.000 2.020 211 K HA -0.178 4.142 4.320 -0.001 0.000 0.212 211 K C 1.089 177.339 176.600 -0.583 0.000 1.050 211 K CA 1.788 57.801 56.287 -0.456 0.000 0.929 211 K CB -0.130 31.941 32.500 -0.714 0.000 0.714 211 K HN 0.224 nan 8.250 nan 0.000 0.443 212 F N 0.779 120.576 119.950 -0.255 0.000 2.660 212 F HA 0.183 4.709 4.527 -0.001 0.000 0.302 212 F C 1.641 177.504 175.800 0.105 0.000 1.103 212 F CA -0.138 57.730 58.000 -0.221 0.000 1.340 212 F CB 0.160 39.108 39.000 -0.087 0.000 1.048 212 F HN 0.154 nan 8.300 nan 0.000 0.551 213 E N 0.699 121.025 120.200 0.210 0.000 2.147 213 E HA -0.246 4.104 4.350 -0.001 0.000 0.199 213 E C 1.945 178.692 176.600 0.245 0.000 1.005 213 E CA 1.615 58.169 56.400 0.256 0.000 0.810 213 E CB 0.017 29.794 29.700 0.128 0.000 0.736 213 E HN 0.355 nan 8.360 nan 0.000 0.460 214 S N -0.788 115.057 115.700 0.240 0.000 2.786 214 S HA 0.051 4.520 4.470 -0.001 0.000 0.223 214 S C 0.306 175.058 174.600 0.254 0.000 0.956 214 S CA 0.126 58.464 58.200 0.231 0.000 0.961 214 S CB 0.489 63.839 63.200 0.250 0.000 0.784 214 S HN 0.095 nan 8.310 nan 0.000 0.519 215 T N 0.409 115.122 114.554 0.265 0.000 2.769 215 T HA 0.280 4.629 4.350 -0.001 0.000 0.306 215 T C -1.911 172.885 174.700 0.160 0.000 1.400 215 T CA -0.682 61.567 62.100 0.249 0.000 1.007 215 T CB 1.644 70.724 68.868 0.354 0.000 1.392 215 T HN 0.326 nan 8.240 nan 0.000 0.500 216 E N 1.186 121.440 120.200 0.089 0.000 2.376 216 E HA 0.421 4.770 4.350 -0.001 0.000 0.266 216 E C -1.099 175.511 176.600 0.017 0.000 1.009 216 E CA 0.222 56.607 56.400 -0.024 0.000 0.902 216 E CB 0.310 30.010 29.700 0.001 0.000 0.972 216 E HN 0.456 nan 8.360 nan 0.000 0.439 217 Y N 1.633 121.893 120.300 -0.067 0.000 2.644 217 Y HA 0.677 5.226 4.550 -0.001 0.000 0.338 217 Y C -1.604 174.178 175.900 -0.198 0.000 1.119 217 Y CA -1.758 56.190 58.100 -0.253 0.000 1.060 217 Y CB 1.049 39.277 38.460 -0.386 0.000 1.294 217 Y HN 0.387 nan 8.280 nan 0.000 0.472 218 F N 2.113 121.888 119.950 -0.293 0.000 2.573 218 F HA 0.766 5.293 4.527 -0.000 0.000 0.316 218 F C -2.066 173.505 175.800 -0.382 0.000 1.148 218 F CA -1.325 56.518 58.000 -0.262 0.000 0.940 218 F CB 1.331 40.218 39.000 -0.189 0.000 1.214 218 F HN 0.491 nan 8.300 nan 0.000 0.448 219 I N 8.093 128.048 120.570 -1.025 0.000 2.389 219 I HA 0.393 4.562 4.170 -0.001 0.000 0.288 219 I C -2.160 173.116 176.117 -1.402 0.000 0.999 219 I CA -2.033 58.675 61.300 -0.986 0.000 1.129 219 I CB 1.763 39.505 38.000 -0.430 0.000 1.288 219 I HN 0.413 nan 8.210 nan 0.000 0.444 220 P HA 0.028 nan 4.420 nan 0.000 0.270 220 P C 0.334 177.367 177.300 -0.446 0.000 1.223 220 P CA -0.369 62.278 63.100 -0.755 0.000 0.785 220 P CB 1.240 32.608 31.700 -0.553 0.000 0.923 221 K N 2.021 122.282 120.400 -0.231 0.000 2.173 221 K HA -0.203 4.117 4.320 -0.001 0.000 0.207 221 K C 1.938 178.461 176.600 -0.128 0.000 1.046 221 K CA 2.363 58.562 56.287 -0.147 0.000 0.929 221 K CB -0.720 31.740 32.500 -0.068 0.000 0.720 221 K HN 0.498 nan 8.250 nan 0.000 0.453 222 S N -0.087 115.543 115.700 -0.116 0.000 2.447 222 S HA -0.116 4.354 4.470 -0.001 0.000 0.233 222 S C 0.406 174.945 174.600 -0.102 0.000 1.006 222 S CA 1.016 59.173 58.200 -0.071 0.000 0.957 222 S CB -0.385 62.806 63.200 -0.015 0.000 0.773 222 S HN 0.497 nan 8.310 nan 0.000 0.507 223 E N -0.299 119.782 120.200 -0.199 0.000 3.070 223 E HA -0.221 4.129 4.350 -0.001 0.000 0.285 223 E C 0.607 177.117 176.600 -0.149 0.000 0.972 223 E CA 1.007 57.287 56.400 -0.200 0.000 0.915 223 E CB -1.585 28.044 29.700 -0.117 0.000 1.466 223 E HN 0.636 nan 8.360 nan 0.000 0.432 224 K N -0.290 120.028 120.400 -0.137 0.000 2.418 224 K HA 0.088 4.408 4.320 -0.001 0.000 0.195 224 K C 0.488 177.190 176.600 0.170 0.000 1.035 224 K CA 1.113 57.435 56.287 0.060 0.000 1.003 224 K CB 0.159 32.776 32.500 0.194 0.000 0.793 224 K HN 0.299 nan 8.250 nan 0.000 0.494 225 F N -3.017 116.887 119.950 -0.077 0.000 2.779 225 F HA 0.491 5.018 4.527 -0.001 0.000 0.316 225 F C -1.537 174.178 175.800 -0.140 0.000 1.164 225 F CA -1.935 55.978 58.000 -0.145 0.000 0.924 225 F CB 0.841 39.554 39.000 -0.479 0.000 1.348 225 F HN -0.259 nan 8.300 nan 0.000 0.467 226 F N 2.743 122.674 119.950 -0.031 0.000 2.518 226 F HA 0.731 5.257 4.527 -0.001 0.000 0.323 226 F C -1.917 173.957 175.800 0.124 0.000 1.129 226 F CA -1.153 56.810 58.000 -0.061 0.000 0.920 226 F CB 1.752 40.691 39.000 -0.102 0.000 1.160 226 F HN 0.666 nan 8.300 nan 0.000 0.440 227 L N 6.896 127.924 121.223 -0.324 0.000 2.294 227 L HA 0.815 5.154 4.340 -0.001 0.000 0.283 227 L C -0.269 176.356 176.870 -0.409 0.000 1.015 227 L CA -0.069 54.707 54.840 -0.106 0.000 0.831 227 L CB 0.850 42.986 42.059 0.129 0.000 1.217 227 L HN 0.695 nan 8.230 nan 0.000 0.420 228 G N 3.491 112.122 108.800 -0.281 0.000 2.820 228 G HA2 0.585 4.544 3.960 -0.001 0.000 0.291 228 G HA3 0.585 4.544 3.960 -0.001 0.000 0.291 228 G C -1.457 173.345 174.900 -0.164 0.000 1.323 228 G CA -0.700 44.100 45.100 -0.499 0.000 1.055 228 G HN 0.579 nan 8.290 nan 0.000 0.520 229 K N -0.248 120.102 120.400 -0.083 0.000 2.501 229 K HA 0.335 4.655 4.320 -0.001 0.000 0.252 229 K C -1.694 175.106 176.600 0.333 0.000 0.934 229 K CA -0.675 55.696 56.287 0.140 0.000 0.797 229 K CB 2.402 34.978 32.500 0.127 0.000 1.270 229 K HN 0.472 nan 8.250 nan 0.000 0.431 230 D N 1.371 122.004 120.400 0.389 0.000 2.340 230 D HA 0.223 4.863 4.640 -0.001 0.000 0.251 230 D C 0.894 177.433 176.300 0.398 0.000 1.080 230 D CA -0.231 54.093 54.000 0.540 0.000 0.971 230 D CB 1.150 42.217 40.800 0.446 0.000 1.137 230 D HN 0.478 nan 8.370 nan 0.000 0.475 231 R N 0.748 121.453 120.500 0.342 0.000 2.200 231 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 231 R C 0.912 177.287 176.300 0.125 0.000 1.127 231 R CA 0.968 57.173 56.100 0.174 0.000 0.989 231 R CB -0.403 29.905 30.300 0.013 0.000 0.869 231 R HN 0.437 nan 8.270 nan 0.000 0.459 232 N N 0.371 119.155 118.700 0.139 0.000 2.322 232 N HA -0.066 4.674 4.740 -0.001 0.000 0.194 232 N C -0.192 175.395 175.510 0.127 0.000 1.126 232 N CA 0.044 53.166 53.050 0.119 0.000 0.845 232 N CB -0.096 38.466 38.487 0.125 0.000 0.976 232 N HN 0.018 nan 8.380 nan 0.000 0.475 233 N N -1.342 117.447 118.700 0.149 0.000 2.878 233 N HA -0.140 4.599 4.740 -0.001 0.000 0.247 233 N C -1.110 174.475 175.510 0.126 0.000 1.021 233 N CA 0.654 53.782 53.050 0.130 0.000 0.873 233 N CB -1.742 36.799 38.487 0.091 0.000 1.128 233 N HN 0.204 nan 8.380 nan 0.000 0.571 234 V N 1.814 121.820 119.914 0.153 0.000 2.479 234 V HA 0.012 4.131 4.120 -0.001 0.000 0.281 234 V C 1.150 177.349 176.094 0.174 0.000 1.031 234 V CA 0.027 62.417 62.300 0.150 0.000 1.038 234 V CB 0.752 32.676 31.823 0.167 0.000 0.981 234 V HN 0.073 nan 8.190 nan 0.000 0.478 235 E N 4.764 125.047 120.200 0.138 0.000 2.413 235 E HA 0.250 4.600 4.350 -0.001 0.000 0.263 235 E C -0.809 175.909 176.600 0.196 0.000 1.015 235 E CA -0.044 56.447 56.400 0.151 0.000 0.916 235 E CB 0.639 30.416 29.700 0.130 0.000 0.947 235 E HN 0.490 nan 8.360 nan 0.000 0.440 236 L N 3.940 125.301 121.223 0.229 0.000 2.345 236 L HA 0.334 4.674 4.340 -0.001 0.000 0.274 236 L C -0.816 176.219 176.870 0.275 0.000 0.999 236 L CA -0.759 54.261 54.840 0.300 0.000 0.849 236 L CB 0.867 43.146 42.059 0.368 0.000 1.220 236 L HN 0.463 nan 8.230 nan 0.000 0.422 237 W N 5.349 126.659 121.300 0.017 0.000 2.429 237 W HA 0.522 5.182 4.660 -0.001 0.000 0.314 237 W C -1.917 174.608 176.519 0.011 0.000 1.062 237 W CA -1.173 56.221 57.345 0.081 0.000 1.211 237 W CB 1.341 30.785 29.460 -0.028 0.000 1.305 237 W HN 0.218 nan 8.180 nan 0.000 0.476 238 F N 4.814 125.073 119.950 0.516 0.000 2.482 238 F HA 0.362 4.888 4.527 -0.000 0.000 0.331 238 F C 0.220 176.242 175.800 0.371 0.000 1.115 238 F CA -0.667 57.601 58.000 0.447 0.000 0.955 238 F CB 1.740 40.899 39.000 0.265 0.000 1.136 238 F HN 0.363 nan 8.300 nan 0.000 0.452 239 E N 0.386 120.907 120.200 0.534 0.000 2.430 239 E HA 0.422 4.771 4.350 -0.001 0.000 0.279 239 E C -1.621 175.156 176.600 0.294 0.000 1.003 239 E CA -1.214 55.433 56.400 0.412 0.000 0.801 239 E CB 1.609 31.612 29.700 0.504 0.000 1.313 239 E HN 0.534 nan 8.360 nan 0.000 0.459 240 E N 0.494 120.826 120.200 0.221 0.000 2.398 240 E HA 0.179 4.528 4.350 -0.001 0.000 0.263 240 E C -0.254 176.431 176.600 0.142 0.000 1.046 240 E CA -0.281 56.214 56.400 0.159 0.000 0.908 240 E CB 1.600 31.370 29.700 0.117 0.000 0.963 240 E HN 0.327 nan 8.360 nan 0.000 0.431 241 V N 0.000 119.978 119.914 0.107 0.000 2.409 241 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 241 V CA 0.000 62.345 62.300 0.076 0.000 1.235 241 V CB 0.000 31.858 31.823 0.058 0.000 1.184 241 V HN 0.000 nan 8.190 nan 0.000 0.556