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 3kv3_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE STTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 A N 2.304 125.108 122.820 -0.027 0.000 2.511 2 A HA 0.449 4.769 4.320 -0.000 0.000 0.242 2 A C 0.472 178.032 177.584 -0.040 0.000 1.069 2 A CA -0.025 51.992 52.037 -0.035 0.000 0.763 2 A CB 0.177 19.156 19.000 -0.035 0.000 1.001 2 A HN 0.133 nan 8.150 nan 0.000 0.498 3 V N 3.845 123.730 119.914 -0.048 0.000 2.521 3 V HA 0.037 4.157 4.120 -0.000 0.000 0.286 3 V C 0.606 176.661 176.094 -0.064 0.000 1.034 3 V CA 0.350 62.617 62.300 -0.055 0.000 1.045 3 V CB 0.433 32.220 31.823 -0.059 0.000 0.974 3 V HN 0.824 nan 8.190 nan 0.000 0.480 4 K N 4.390 124.749 120.400 -0.069 0.000 2.285 4 K HA 0.498 4.817 4.320 -0.000 0.000 0.286 4 K C -0.802 175.725 176.600 -0.122 0.000 1.072 4 K CA -0.319 55.919 56.287 -0.082 0.000 0.913 4 K CB 1.352 33.810 32.500 -0.070 0.000 1.067 4 K HN 0.467 nan 8.250 nan 0.000 0.479 5 V N 2.427 122.268 119.914 -0.121 0.000 2.483 5 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 5 V C -0.180 175.800 176.094 -0.191 0.000 1.035 5 V CA -0.906 61.303 62.300 -0.152 0.000 0.896 5 V CB 1.546 33.312 31.823 -0.096 0.000 0.986 5 V HN 0.857 nan 8.190 nan 0.000 0.447 6 A N 5.615 128.231 122.820 -0.340 0.000 2.330 6 A HA 0.856 5.176 4.320 -0.000 0.000 0.327 6 A C -0.685 176.774 177.584 -0.208 0.000 1.155 6 A CA -0.557 51.242 52.037 -0.398 0.000 0.803 6 A CB 0.668 19.007 19.000 -1.101 0.000 1.208 6 A HN 0.779 nan 8.150 nan 0.000 0.477 7 I N 2.395 122.969 120.570 0.007 0.000 2.312 7 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 7 I C -0.163 176.072 176.117 0.196 0.000 1.008 7 I CA -0.452 60.923 61.300 0.125 0.000 1.226 7 I CB 1.351 39.531 38.000 0.299 0.000 1.371 7 I HN 0.629 nan 8.210 nan 0.000 0.468 8 N N 5.141 123.936 118.700 0.157 0.000 2.420 8 N HA 0.506 5.246 4.740 -0.000 0.000 0.249 8 N C -0.107 175.565 175.510 0.271 0.000 1.033 8 N CA 0.268 53.470 53.050 0.253 0.000 0.944 8 N CB 0.971 39.603 38.487 0.241 0.000 1.113 8 N HN 0.821 nan 8.380 nan 0.000 0.502 9 G N 3.100 112.084 108.800 0.306 0.000 2.780 9 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.364 9 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.364 9 G C -0.464 174.637 174.900 0.335 0.000 1.045 9 G CA -0.804 44.477 45.100 0.302 0.000 1.202 9 G HN 0.498 nan 8.290 nan 0.000 0.534 10 F N 3.131 123.164 119.950 0.137 0.000 2.783 10 F HA 0.459 4.986 4.527 -0.000 0.000 0.338 10 F C 1.353 177.202 175.800 0.082 0.000 1.178 10 F CA 0.167 58.227 58.000 0.101 0.000 1.343 10 F CB -0.254 38.793 39.000 0.079 0.000 1.496 10 F HN 0.568 nan 8.300 nan 0.000 0.583 11 G N 0.814 109.653 108.800 0.065 0.000 2.582 11 G HA2 0.117 4.077 3.960 -0.000 0.000 0.232 11 G HA3 0.117 4.077 3.960 -0.000 0.000 0.232 11 G C 1.195 176.058 174.900 -0.061 0.000 1.458 11 G CA -0.384 44.731 45.100 0.024 0.000 1.062 11 G HN 0.133 nan 8.290 nan 0.000 0.566 12 R N -0.751 119.746 120.500 -0.005 0.000 2.082 12 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 12 R C 2.450 178.750 176.300 0.001 0.000 1.136 12 R CA 0.934 57.026 56.100 -0.012 0.000 0.935 12 R CB -1.022 29.290 30.300 0.021 0.000 0.842 12 R HN 0.376 nan 8.270 nan 0.000 0.430 13 I N 0.377 120.981 120.570 0.057 0.000 2.252 13 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 13 I C 2.468 178.628 176.117 0.071 0.000 1.102 13 I CA 1.481 62.845 61.300 0.106 0.000 1.385 13 I CB -1.859 36.252 38.000 0.185 0.000 1.064 13 I HN 0.248 nan 8.210 nan 0.000 0.414 14 G N 0.801 109.629 108.800 0.048 0.000 2.418 14 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 14 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 14 G C 1.901 176.737 174.900 -0.108 0.000 1.158 14 G CA 0.322 45.454 45.100 0.053 0.000 0.771 14 G HN 0.329 nan 8.290 nan 0.000 0.545 15 R N -0.326 119.943 120.500 -0.385 0.000 2.093 15 R HA 0.217 4.557 4.340 -0.000 0.000 0.224 15 R C 2.555 178.765 176.300 -0.150 0.000 1.101 15 R CA 0.384 56.114 56.100 -0.617 0.000 0.979 15 R CB -0.356 29.477 30.300 -0.778 0.000 0.877 15 R HN 0.316 nan 8.270 nan 0.000 0.441 16 L N 0.331 121.514 121.223 -0.067 0.000 2.156 16 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 16 L C 2.652 179.556 176.870 0.056 0.000 1.095 16 L CA 0.887 55.738 54.840 0.018 0.000 0.770 16 L CB -0.612 41.461 42.059 0.024 0.000 0.914 16 L HN 0.206 nan 8.230 nan 0.000 0.439 17 A N 0.348 123.206 122.820 0.064 0.000 1.883 17 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 17 A C 2.177 179.820 177.584 0.098 0.000 1.186 17 A CA 1.568 53.647 52.037 0.069 0.000 0.624 17 A CB -0.900 18.150 19.000 0.083 0.000 0.822 17 A HN 0.363 nan 8.150 nan 0.000 0.444 18 F N 0.705 120.685 119.950 0.049 0.000 2.065 18 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 18 F C 2.506 178.358 175.800 0.087 0.000 1.112 18 F CA 2.310 60.372 58.000 0.103 0.000 1.212 18 F CB -0.216 38.910 39.000 0.210 0.000 0.975 18 F HN 0.138 nan 8.300 nan 0.000 0.476 19 R N -0.387 120.255 120.500 0.236 0.000 2.083 19 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 19 R C 2.353 178.700 176.300 0.078 0.000 1.137 19 R CA 1.355 57.594 56.100 0.231 0.000 0.951 19 R CB -0.427 30.023 30.300 0.251 0.000 0.851 19 R HN 0.149 nan 8.270 nan 0.000 0.434 20 R N 0.877 121.391 120.500 0.023 0.000 2.081 20 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 20 R C 2.185 178.443 176.300 -0.070 0.000 1.131 20 R CA 1.306 57.389 56.100 -0.028 0.000 0.960 20 R CB -0.577 29.698 30.300 -0.043 0.000 0.856 20 R HN 0.306 nan 8.270 nan 0.000 0.436 21 I N 1.242 121.748 120.570 -0.108 0.000 2.394 21 I HA -0.254 3.915 4.170 -0.000 0.000 0.251 21 I C 2.069 178.087 176.117 -0.165 0.000 1.136 21 I CA 0.897 62.107 61.300 -0.151 0.000 1.425 21 I CB -0.183 37.706 38.000 -0.184 0.000 1.079 21 I HN 0.052 nan 8.210 nan 0.000 0.425 22 Q N 0.773 120.467 119.800 -0.176 0.000 2.234 22 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 22 Q C 1.287 177.245 176.000 -0.069 0.000 0.980 22 Q CA 1.370 57.108 55.803 -0.108 0.000 0.869 22 Q CB -0.390 28.348 28.738 0.000 0.000 0.912 22 Q HN 0.604 nan 8.270 nan 0.000 0.436 23 E N -0.250 119.909 120.200 -0.067 0.000 2.451 23 E HA 0.152 4.502 4.350 -0.000 0.000 0.194 23 E C -0.711 175.848 176.600 -0.068 0.000 1.027 23 E CA -0.129 56.234 56.400 -0.062 0.000 0.914 23 E CB 0.907 30.572 29.700 -0.058 0.000 1.054 23 E HN -0.104 nan 8.360 nan 0.000 0.461 24 V N 1.736 121.604 119.914 -0.076 0.000 2.462 24 V HA 0.099 4.219 4.120 -0.000 0.000 0.288 24 V C -0.070 175.983 176.094 -0.069 0.000 1.020 24 V CA -0.904 61.351 62.300 -0.076 0.000 0.857 24 V CB 1.653 33.421 31.823 -0.091 0.000 1.013 24 V HN 0.150 nan 8.190 nan 0.000 0.431 25 E N 2.751 122.918 120.200 -0.055 0.000 2.404 25 E HA 0.384 4.734 4.350 -0.000 0.000 0.261 25 E C 1.281 177.852 176.600 -0.048 0.000 1.074 25 E CA 1.120 57.491 56.400 -0.048 0.000 0.917 25 E CB 1.081 30.759 29.700 -0.037 0.000 0.965 25 E HN 1.034 nan 8.360 nan 0.000 0.433 26 G N 2.757 111.530 108.800 -0.045 0.000 2.213 26 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 26 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 26 G C -0.019 174.849 174.900 -0.052 0.000 0.991 26 G CA 0.283 45.356 45.100 -0.044 0.000 0.629 26 G HN 0.411 nan 8.290 nan 0.000 0.517 27 L N 0.186 121.372 121.223 -0.063 0.000 2.362 27 L HA 0.838 5.178 4.340 -0.000 0.000 0.271 27 L C -0.222 176.600 176.870 -0.080 0.000 1.002 27 L CA -0.809 53.987 54.840 -0.073 0.000 0.818 27 L CB 2.257 44.266 42.059 -0.083 0.000 1.298 27 L HN 0.195 nan 8.230 nan 0.000 0.420 28 E N 1.592 121.745 120.200 -0.077 0.000 2.274 28 E HA 0.349 4.698 4.350 -0.000 0.000 0.269 28 E C -1.622 174.938 176.600 -0.067 0.000 0.891 28 E CA -0.614 55.740 56.400 -0.076 0.000 0.784 28 E CB 2.656 32.325 29.700 -0.051 0.000 1.225 28 E HN 0.295 nan 8.360 nan 0.000 0.412 29 V N 5.249 125.123 119.914 -0.067 0.000 2.427 29 V HA 0.037 4.157 4.120 -0.000 0.000 0.268 29 V C 1.253 177.373 176.094 0.044 0.000 1.046 29 V CA 0.058 62.370 62.300 0.019 0.000 0.970 29 V CB 0.797 32.720 31.823 0.167 0.000 1.001 29 V HN 0.675 nan 8.190 nan 0.000 0.476 30 V N 2.182 122.099 119.914 0.005 0.000 3.565 30 V HA 0.714 4.834 4.120 -0.000 0.000 0.260 30 V C 0.658 176.761 176.094 0.015 0.000 1.231 30 V CA 0.853 63.155 62.300 0.004 0.000 1.100 30 V CB 0.197 32.020 31.823 -0.001 0.000 0.807 30 V HN 0.881 nan 8.190 nan 0.000 0.454 31 A N -0.772 122.069 122.820 0.035 0.000 2.606 31 A HA 0.853 5.173 4.320 -0.000 0.000 0.293 31 A C -1.323 176.321 177.584 0.100 0.000 1.082 31 A CA -0.424 51.684 52.037 0.120 0.000 0.685 31 A CB 2.306 21.556 19.000 0.416 0.000 1.284 31 A HN 0.516 nan 8.150 nan 0.000 0.408 32 V N 1.135 121.111 119.914 0.104 0.000 2.888 32 V HA 0.604 4.724 4.120 -0.000 0.000 0.309 32 V C -1.017 175.198 176.094 0.201 0.000 1.114 32 V CA -0.573 61.760 62.300 0.054 0.000 0.940 32 V CB 2.367 33.990 31.823 -0.334 0.000 1.021 32 V HN 1.056 nan 8.190 nan 0.000 0.426 33 N N 3.011 121.879 118.700 0.280 0.000 2.249 33 N HA 0.623 5.363 4.740 -0.000 0.000 0.296 33 N C -1.292 174.362 175.510 0.240 0.000 1.051 33 N CA -0.410 52.818 53.050 0.296 0.000 0.815 33 N CB 2.306 41.012 38.487 0.365 0.000 1.487 33 N HN 0.815 nan 8.380 nan 0.000 0.475 34 D N 1.815 122.329 120.400 0.190 0.000 3.057 34 D HA 0.302 4.942 4.640 -0.000 0.000 0.328 34 D C -0.598 175.779 176.300 0.128 0.000 1.317 34 D CA -0.292 53.817 54.000 0.182 0.000 0.973 34 D CB 0.828 41.753 40.800 0.208 0.000 1.424 34 D HN 0.458 nan 8.370 nan 0.000 0.569 35 L N 0.854 122.142 121.223 0.108 0.000 2.965 35 L HA 0.270 4.610 4.340 -0.000 0.000 0.254 35 L C 0.718 177.623 176.870 0.058 0.000 1.220 35 L CA 0.114 54.994 54.840 0.068 0.000 1.023 35 L CB 0.983 43.070 42.059 0.046 0.000 1.355 35 L HN 0.179 nan 8.230 nan 0.000 0.545 36 T N -1.296 113.299 114.554 0.068 0.000 2.716 36 T HA 0.372 4.722 4.350 -0.000 0.000 0.286 36 T C -1.469 173.257 174.700 0.043 0.000 1.052 36 T CA -0.586 61.547 62.100 0.055 0.000 1.024 36 T CB 1.699 70.608 68.868 0.068 0.000 1.349 36 T HN 0.264 nan 8.240 nan 0.000 0.525 37 D N 0.190 120.609 120.400 0.033 0.000 2.387 37 D HA 0.325 4.965 4.640 -0.000 0.000 0.251 37 D C 0.601 176.918 176.300 0.029 0.000 1.141 37 D CA -0.428 53.585 54.000 0.022 0.000 0.987 37 D CB 0.337 41.145 40.800 0.012 0.000 1.116 37 D HN 0.352 nan 8.370 nan 0.000 0.491 38 D N -0.320 120.096 120.400 0.027 0.000 2.144 38 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 38 D C 1.206 177.524 176.300 0.030 0.000 0.984 38 D CA 1.147 55.181 54.000 0.057 0.000 0.834 38 D CB -0.289 40.550 40.800 0.065 0.000 0.955 38 D HN 0.567 nan 8.370 nan 0.000 0.465 39 D N -0.496 119.918 120.400 0.023 0.000 2.116 39 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 39 D C 1.935 178.255 176.300 0.033 0.000 0.998 39 D CA 1.075 55.087 54.000 0.021 0.000 0.836 39 D CB 0.029 40.834 40.800 0.008 0.000 0.951 39 D HN -0.017 nan 8.370 nan 0.000 0.449 40 M N -0.182 119.437 119.600 0.031 0.000 2.067 40 M HA -0.068 4.411 4.480 -0.000 0.000 0.260 40 M C 1.741 178.084 176.300 0.073 0.000 1.069 40 M CA 1.450 56.785 55.300 0.058 0.000 1.117 40 M CB -0.404 32.226 32.600 0.049 0.000 1.334 40 M HN 0.093 nan 8.290 nan 0.000 0.407 41 L N -0.275 120.969 121.223 0.034 0.000 1.990 41 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 41 L C 2.591 179.317 176.870 -0.241 0.000 1.072 41 L CA 1.553 56.390 54.840 -0.005 0.000 0.755 41 L CB -1.429 40.599 42.059 -0.052 0.000 0.889 41 L HN 0.481 nan 8.230 nan 0.000 0.432 42 A N -0.611 121.973 122.820 -0.392 0.000 1.883 42 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 42 A C 2.102 179.554 177.584 -0.220 0.000 1.186 42 A CA 2.174 53.914 52.037 -0.495 0.000 0.624 42 A CB -0.988 17.835 19.000 -0.295 0.000 0.822 42 A HN 0.564 nan 8.150 nan 0.000 0.444 43 H N -0.299 118.707 119.070 -0.107 0.000 2.352 43 H HA -0.004 4.551 4.556 -0.001 0.000 0.299 43 H C 1.637 176.995 175.328 0.051 0.000 1.097 43 H CA 2.000 58.069 56.048 0.036 0.000 1.311 43 H CB -0.181 29.625 29.762 0.074 0.000 1.377 43 H HN 0.382 nan 8.280 nan 0.000 0.504 44 L N -0.339 120.908 121.223 0.041 0.000 2.395 44 L HA -0.029 4.310 4.340 -0.000 0.000 0.218 44 L C 2.094 178.879 176.870 -0.142 0.000 1.130 44 L CA 0.181 55.015 54.840 -0.011 0.000 0.826 44 L CB -0.096 41.986 42.059 0.038 0.000 0.941 44 L HN 0.306 nan 8.230 nan 0.000 0.451 45 L N -0.039 121.050 121.223 -0.224 0.000 2.068 45 L HA -0.113 4.226 4.340 -0.000 0.000 0.204 45 L C 2.418 179.096 176.870 -0.320 0.000 1.076 45 L CA 1.748 56.380 54.840 -0.347 0.000 0.753 45 L CB -0.329 41.423 42.059 -0.511 0.000 0.910 45 L HN 0.015 nan 8.230 nan 0.000 0.439 46 K N -1.203 118.979 120.400 -0.364 0.000 2.026 46 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 46 K C -0.300 175.933 176.600 -0.611 0.000 1.048 46 K CA 1.341 57.330 56.287 -0.496 0.000 0.929 46 K CB -0.233 31.768 32.500 -0.832 0.000 0.713 46 K HN 0.188 nan 8.250 nan 0.000 0.439 47 Y N 0.299 120.478 120.300 -0.201 0.000 2.335 47 Y HA 0.304 4.854 4.550 0.000 0.000 0.338 47 Y C -0.566 175.273 175.900 -0.102 0.000 0.977 47 Y CA -1.400 56.600 58.100 -0.166 0.000 1.114 47 Y CB 1.478 39.768 38.460 -0.284 0.000 1.182 47 Y HN -0.093 nan 8.280 nan 0.000 0.463 48 D N 1.606 122.062 120.400 0.093 0.000 2.763 48 D HA 0.162 4.801 4.640 -0.000 0.000 0.235 48 D C 0.307 176.637 176.300 0.051 0.000 1.334 48 D CA -0.170 53.858 54.000 0.047 0.000 0.950 48 D CB 1.966 42.776 40.800 0.016 0.000 1.433 48 D HN 0.599 nan 8.370 nan 0.000 0.580 49 T N 2.914 117.495 114.554 0.045 0.000 2.635 49 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 49 T C 1.804 176.516 174.700 0.019 0.000 1.040 49 T CA 1.259 63.381 62.100 0.037 0.000 1.156 49 T CB 0.108 68.999 68.868 0.037 0.000 0.863 49 T HN 0.459 nan 8.240 nan 0.000 0.430 50 M N 0.303 119.906 119.600 0.004 0.000 2.545 50 M HA 0.191 4.671 4.480 -0.000 0.000 0.264 50 M C 1.924 178.218 176.300 -0.009 0.000 1.155 50 M CA 0.927 56.219 55.300 -0.012 0.000 1.162 50 M CB -0.627 31.951 32.600 -0.037 0.000 1.330 50 M HN 0.136 nan 8.290 nan 0.000 0.479 51 Q N 0.557 120.357 119.800 0.000 0.000 2.360 51 Q HA 0.340 4.680 4.340 -0.000 0.000 0.202 51 Q C 0.726 176.734 176.000 0.013 0.000 0.915 51 Q CA 0.499 56.305 55.803 0.004 0.000 0.943 51 Q CB 0.440 29.184 28.738 0.010 0.000 1.064 51 Q HN 0.584 nan 8.270 nan 0.000 0.511 52 G N 1.646 110.458 108.800 0.020 0.000 2.746 52 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.685 52 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.685 52 G C -0.944 173.975 174.900 0.032 0.000 1.350 52 G CA -0.849 44.266 45.100 0.024 0.000 0.837 52 G HN 0.247 nan 8.290 nan 0.000 0.564 53 R N -0.652 119.863 120.500 0.025 0.000 2.538 53 R HA 0.256 4.596 4.340 -0.000 0.000 0.282 53 R C 0.742 177.041 176.300 -0.002 0.000 1.009 53 R CA -0.132 55.960 56.100 -0.013 0.000 1.063 53 R CB 0.153 30.439 30.300 -0.024 0.000 0.945 53 R HN 0.529 nan 8.270 nan 0.000 0.414 54 F N 2.183 122.040 119.950 -0.156 0.000 2.608 54 F HA -0.119 4.408 4.527 -0.001 0.000 0.380 54 F C 1.677 177.427 175.800 -0.084 0.000 1.083 54 F CA 0.854 58.791 58.000 -0.105 0.000 1.266 54 F CB 0.874 39.805 39.000 -0.115 0.000 1.076 54 F HN 0.580 nan 8.300 nan 0.000 0.574 55 T N 3.817 117.892 114.554 -0.799 0.000 2.770 55 T HA 0.097 4.446 4.350 -0.000 0.000 0.263 55 T C 1.360 175.715 174.700 -0.576 0.000 1.039 55 T CA 1.156 62.919 62.100 -0.561 0.000 1.142 55 T CB -0.866 67.751 68.868 -0.418 0.000 0.868 55 T HN 0.741 nan 8.240 nan 0.000 0.435 56 G N 0.262 108.464 108.800 -0.996 0.000 2.441 56 G HA2 0.297 4.256 3.960 -0.000 0.000 0.258 56 G HA3 0.297 4.256 3.960 -0.000 0.000 0.258 56 G C -0.475 174.418 174.900 -0.012 0.000 1.487 56 G CA -0.411 44.464 45.100 -0.375 0.000 1.058 56 G HN 0.522 nan 8.290 nan 0.000 0.552 57 E N -1.352 118.953 120.200 0.176 0.000 2.234 57 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 57 E C -1.531 175.197 176.600 0.214 0.000 0.877 57 E CA -0.496 56.001 56.400 0.161 0.000 0.758 57 E CB 2.227 31.979 29.700 0.088 0.000 1.170 57 E HN 0.111 nan 8.360 nan 0.000 0.415 58 V N 4.105 124.103 119.914 0.140 0.000 2.483 58 V HA 0.346 4.466 4.120 -0.000 0.000 0.297 58 V C -0.845 175.281 176.094 0.054 0.000 1.027 58 V CA -0.772 61.576 62.300 0.080 0.000 0.855 58 V CB 1.604 33.385 31.823 -0.069 0.000 0.995 58 V HN 0.689 nan 8.190 nan 0.000 0.424 59 E N 3.661 123.913 120.200 0.087 0.000 2.272 59 E HA 0.683 5.033 4.350 -0.000 0.000 0.269 59 E C -1.304 175.359 176.600 0.104 0.000 0.877 59 E CA -1.028 55.417 56.400 0.075 0.000 0.755 59 E CB 2.274 32.014 29.700 0.067 0.000 1.192 59 E HN 0.260 nan 8.360 nan 0.000 0.422 60 V N 3.058 123.021 119.914 0.082 0.000 2.485 60 V HA 0.159 4.278 4.120 -0.000 0.000 0.287 60 V C 0.649 176.781 176.094 0.064 0.000 1.022 60 V CA -0.042 62.314 62.300 0.093 0.000 1.067 60 V CB 0.074 31.934 31.823 0.061 0.000 0.967 60 V HN 0.631 nan 8.190 nan 0.000 0.479 61 V N 1.840 121.785 119.914 0.053 0.000 3.221 61 V HA 0.620 4.740 4.120 -0.000 0.000 0.305 61 V C 1.010 177.097 176.094 -0.013 0.000 1.263 61 V CA -0.446 61.863 62.300 0.014 0.000 1.048 61 V CB 1.282 33.106 31.823 0.002 0.000 1.203 61 V HN 0.519 nan 8.190 nan 0.000 0.476 62 D N 1.383 121.767 120.400 -0.027 0.000 2.106 62 D HA -0.059 4.580 4.640 -0.000 0.000 0.194 62 D C 1.900 178.154 176.300 -0.078 0.000 0.988 62 D CA 2.595 56.570 54.000 -0.041 0.000 0.845 62 D CB -0.707 40.074 40.800 -0.033 0.000 0.990 62 D HN 0.880 nan 8.370 nan 0.000 0.448 63 G N -1.406 107.330 108.800 -0.106 0.000 2.776 63 G HA2 0.320 4.279 3.960 -0.000 0.000 0.209 63 G HA3 0.320 4.279 3.960 -0.000 0.000 0.209 63 G C 0.760 175.496 174.900 -0.273 0.000 1.145 63 G CA 1.029 46.023 45.100 -0.177 0.000 0.791 63 G HN 0.622 nan 8.290 nan 0.000 0.530 64 G N -0.458 108.213 108.800 -0.215 0.000 2.419 64 G HA2 0.406 4.366 3.960 -0.000 0.000 0.061 64 G HA3 0.406 4.366 3.960 -0.000 0.000 0.061 64 G C -0.896 173.940 174.900 -0.107 0.000 0.907 64 G CA -0.171 44.765 45.100 -0.274 0.000 1.174 64 G HN 0.749 nan 8.290 nan 0.000 0.468 65 F N -0.620 119.244 119.950 -0.144 0.000 2.645 65 F HA 0.891 5.418 4.527 0.000 0.000 0.310 65 F C -0.618 175.141 175.800 -0.069 0.000 1.102 65 F CA -1.362 56.574 58.000 -0.107 0.000 0.952 65 F CB 1.907 40.824 39.000 -0.138 0.000 1.326 65 F HN 0.465 nan 8.300 nan 0.000 0.456 66 R N 2.013 122.631 120.500 0.197 0.000 2.295 66 R HA 0.720 5.060 4.340 -0.000 0.000 0.324 66 R C -1.949 174.483 176.300 0.220 0.000 0.968 66 R CA -0.691 55.491 56.100 0.136 0.000 0.837 66 R CB 1.868 32.219 30.300 0.085 0.000 1.133 66 R HN 0.749 nan 8.270 nan 0.000 0.450 67 V N 5.158 125.224 119.914 0.252 0.000 2.357 67 V HA 0.180 4.300 4.120 -0.000 0.000 0.284 67 V C 0.106 176.351 176.094 0.252 0.000 1.018 67 V CA -0.825 61.665 62.300 0.317 0.000 0.841 67 V CB 1.194 33.313 31.823 0.493 0.000 0.991 67 V HN 1.003 nan 8.190 nan 0.000 0.437 68 N N 4.351 123.184 118.700 0.222 0.000 2.705 68 N HA -0.250 4.490 4.740 -0.000 0.000 0.255 68 N C 1.230 176.801 175.510 0.102 0.000 1.008 68 N CA 0.631 53.769 53.050 0.146 0.000 0.742 68 N CB -0.759 37.813 38.487 0.141 0.000 0.906 68 N HN 1.346 nan 8.380 nan 0.000 0.541 69 G N -0.873 107.982 108.800 0.092 0.000 2.347 69 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.247 69 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.247 69 G C 0.169 175.104 174.900 0.058 0.000 1.037 69 G CA 0.844 45.982 45.100 0.064 0.000 0.622 69 G HN 0.466 nan 8.290 nan 0.000 0.521 70 K N 1.441 121.886 120.400 0.075 0.000 2.276 70 K HA 0.465 4.785 4.320 -0.000 0.000 0.283 70 K C 0.176 176.806 176.600 0.050 0.000 1.044 70 K CA -0.289 56.033 56.287 0.058 0.000 0.944 70 K CB 1.291 33.830 32.500 0.065 0.000 1.012 70 K HN 0.395 nan 8.250 nan 0.000 0.472 71 E N 2.249 122.452 120.200 0.005 0.000 2.313 71 E HA 0.146 4.496 4.350 -0.000 0.000 0.276 71 E C -1.159 175.379 176.600 -0.104 0.000 1.031 71 E CA -0.561 55.809 56.400 -0.051 0.000 0.857 71 E CB 0.898 30.564 29.700 -0.055 0.000 1.040 71 E HN 0.169 nan 8.360 nan 0.000 0.408 72 V N 5.682 125.436 119.914 -0.266 0.000 2.409 72 V HA 0.239 4.358 4.120 -0.000 0.000 0.291 72 V C -0.141 175.634 176.094 -0.531 0.000 1.020 72 V CA -0.863 61.192 62.300 -0.409 0.000 0.848 72 V CB 1.514 32.916 31.823 -0.702 0.000 0.990 72 V HN 0.637 nan 8.190 nan 0.000 0.430 73 K N 3.036 123.238 120.400 -0.329 0.000 2.218 73 K HA 0.543 4.862 4.320 -0.000 0.000 0.276 73 K C 0.175 176.450 176.600 -0.542 0.000 1.022 73 K CA -0.115 55.936 56.287 -0.393 0.000 0.946 73 K CB 1.454 33.840 32.500 -0.190 0.000 1.000 73 K HN 0.805 nan 8.250 nan 0.000 0.468 74 S N 2.022 117.269 115.700 -0.755 0.000 2.568 74 S HA 0.750 5.219 4.470 -0.000 0.000 0.293 74 S C -0.812 173.252 174.600 -0.894 0.000 1.089 74 S CA -0.846 56.987 58.200 -0.611 0.000 0.945 74 S CB 0.783 63.775 63.200 -0.347 0.000 1.077 74 S HN 0.432 nan 8.310 nan 0.000 0.485 75 F N 0.089 120.027 119.950 -0.020 0.000 2.613 75 F HA 0.676 5.203 4.527 -0.000 0.000 0.314 75 F C 0.739 176.537 175.800 -0.004 0.000 1.075 75 F CA -0.896 57.091 58.000 -0.022 0.000 0.945 75 F CB 2.562 41.535 39.000 -0.046 0.000 1.310 75 F HN 0.603 nan 8.300 nan 0.000 0.467 76 S N 0.877 116.683 115.700 0.176 0.000 2.617 76 S HA 0.193 4.662 4.470 -0.000 0.000 0.237 76 S C -0.996 173.648 174.600 0.073 0.000 1.142 76 S CA -0.190 58.070 58.200 0.099 0.000 1.167 76 S CB -0.409 62.826 63.200 0.057 0.000 1.068 76 S HN 0.520 nan 8.310 nan 0.000 0.470 77 E N 2.641 122.883 120.200 0.070 0.000 2.073 77 E HA 0.415 4.765 4.350 -0.000 0.000 0.269 77 E C -1.785 174.821 176.600 0.010 0.000 0.917 77 E CA -2.298 54.105 56.400 0.006 0.000 0.757 77 E CB 1.226 30.884 29.700 -0.070 0.000 1.111 77 E HN 0.126 nan 8.360 nan 0.000 0.410 78 P HA -0.022 nan 4.420 nan 0.000 0.225 78 P C -0.230 177.098 177.300 0.046 0.000 1.156 78 P CA 0.440 63.548 63.100 0.014 0.000 0.787 78 P CB 0.357 32.034 31.700 -0.038 0.000 0.802 79 D N 0.085 120.490 120.400 0.008 0.000 2.428 79 D HA 0.339 4.979 4.640 -0.000 0.000 0.221 79 D C 1.228 177.501 176.300 -0.044 0.000 1.123 79 D CA -0.501 53.510 54.000 0.018 0.000 0.869 79 D CB 1.036 41.822 40.800 -0.023 0.000 1.032 79 D HN -0.119 nan 8.370 nan 0.000 0.506 80 A N 2.992 125.799 122.820 -0.021 0.000 1.978 80 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 80 A C 2.077 179.472 177.584 -0.314 0.000 1.170 80 A CA 1.915 53.777 52.037 -0.292 0.000 0.636 80 A CB -0.590 17.909 19.000 -0.835 0.000 0.810 80 A HN 0.620 nan 8.150 nan 0.000 0.448 81 S N -0.577 115.012 115.700 -0.186 0.000 2.500 81 S HA -0.092 4.378 4.470 -0.000 0.000 0.239 81 S C 1.364 175.851 174.600 -0.188 0.000 0.989 81 S CA 1.451 59.560 58.200 -0.153 0.000 0.951 81 S CB -0.251 62.906 63.200 -0.072 0.000 0.759 81 S HN 0.633 nan 8.310 nan 0.000 0.523 82 K N 0.233 120.497 120.400 -0.228 0.000 2.358 82 K HA 0.364 4.684 4.320 -0.000 0.000 0.197 82 K C -0.293 176.078 176.600 -0.381 0.000 1.025 82 K CA -0.214 55.932 56.287 -0.236 0.000 1.104 82 K CB 0.159 32.559 32.500 -0.166 0.000 0.855 82 K HN 0.371 nan 8.250 nan 0.000 0.531 83 L N 2.957 123.822 121.223 -0.596 0.000 2.397 83 L HA 0.131 4.471 4.340 -0.000 0.000 0.271 83 L C -1.714 174.589 176.870 -0.945 0.000 1.148 83 L CA -1.651 52.566 54.840 -1.039 0.000 0.825 83 L CB 0.484 41.501 42.059 -1.738 0.000 1.117 83 L HN -0.099 nan 8.230 nan 0.000 0.456 84 P HA -0.026 nan 4.420 nan 0.000 0.237 84 P C 0.508 177.761 177.300 -0.078 0.000 1.723 84 P CA 0.148 62.997 63.100 -0.419 0.000 0.882 84 P CB -0.240 31.218 31.700 -0.405 0.000 1.810 85 W N 0.740 121.954 121.300 -0.144 0.000 2.355 85 W HA -0.114 4.546 4.660 -0.000 0.000 0.309 85 W C 2.449 178.939 176.519 -0.049 0.000 1.206 85 W CA 0.245 57.543 57.345 -0.079 0.000 1.284 85 W CB -0.448 28.988 29.460 -0.041 0.000 1.145 85 W HN 0.087 nan 8.180 nan 0.000 0.502 86 K N 0.859 121.372 120.400 0.187 0.000 2.032 86 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 86 K C 1.563 178.209 176.600 0.076 0.000 1.048 86 K CA 2.226 58.574 56.287 0.101 0.000 0.927 86 K CB -0.412 32.123 32.500 0.058 0.000 0.712 86 K HN -0.091 nan 8.250 nan 0.000 0.441 87 D N 0.359 120.796 120.400 0.061 0.000 2.158 87 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 87 D C 1.545 177.890 176.300 0.075 0.000 0.995 87 D CA 1.090 55.120 54.000 0.051 0.000 0.846 87 D CB 0.112 40.928 40.800 0.027 0.000 0.941 87 D HN 0.233 nan 8.370 nan 0.000 0.456 88 L N -0.360 120.934 121.223 0.118 0.000 2.592 88 L HA 0.129 4.469 4.340 -0.000 0.000 0.227 88 L C 0.046 176.958 176.870 0.070 0.000 1.127 88 L CA -0.029 54.882 54.840 0.118 0.000 0.884 88 L CB -0.111 42.066 42.059 0.196 0.000 1.065 88 L HN 0.006 nan 8.230 nan 0.000 0.457 89 N N 0.951 119.688 118.700 0.061 0.000 2.756 89 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 89 N C -0.299 175.202 175.510 -0.015 0.000 1.062 89 N CA 0.549 53.614 53.050 0.024 0.000 0.696 89 N CB -1.099 37.396 38.487 0.014 0.000 0.946 89 N HN 0.128 nan 8.380 nan 0.000 0.548 90 I N 0.921 121.467 120.570 -0.040 0.000 2.533 90 I HA 0.019 4.189 4.170 -0.000 0.000 0.284 90 I C 1.660 177.695 176.117 -0.137 0.000 1.109 90 I CA 0.178 61.382 61.300 -0.160 0.000 1.412 90 I CB 0.569 38.338 38.000 -0.384 0.000 1.396 90 I HN 0.083 nan 8.210 nan 0.000 0.543 91 D N 5.152 125.473 120.400 -0.131 0.000 2.149 91 D HA 0.030 4.670 4.640 -0.000 0.000 0.206 91 D C 0.324 176.553 176.300 -0.119 0.000 0.967 91 D CA 1.357 55.297 54.000 -0.099 0.000 0.848 91 D CB 0.657 41.411 40.800 -0.077 0.000 0.998 91 D HN 0.262 nan 8.370 nan 0.000 0.474 92 V N 1.354 121.170 119.914 -0.164 0.000 2.733 92 V HA 0.231 4.351 4.120 -0.000 0.000 0.306 92 V C -0.213 175.724 176.094 -0.263 0.000 1.084 92 V CA -0.873 61.327 62.300 -0.167 0.000 0.905 92 V CB 2.850 34.608 31.823 -0.108 0.000 1.010 92 V HN -0.252 nan 8.190 nan 0.000 0.424 93 V N 5.490 125.218 119.914 -0.309 0.000 2.406 93 V HA 0.347 4.467 4.120 -0.000 0.000 0.272 93 V C 0.137 176.082 176.094 -0.248 0.000 1.043 93 V CA -0.369 61.680 62.300 -0.419 0.000 0.915 93 V CB 1.559 32.983 31.823 -0.665 0.000 0.988 93 V HN 0.655 nan 8.190 nan 0.000 0.466 94 L N 4.557 125.677 121.223 -0.172 0.000 2.312 94 L HA 0.318 4.658 4.340 -0.000 0.000 0.287 94 L C 0.408 177.262 176.870 -0.027 0.000 1.091 94 L CA -0.281 54.524 54.840 -0.058 0.000 0.846 94 L CB 0.867 42.925 42.059 -0.000 0.000 1.219 94 L HN 0.659 nan 8.230 nan 0.000 0.439 95 E N 3.225 123.426 120.200 0.002 0.000 1.996 95 E HA 0.126 4.476 4.350 -0.000 0.000 0.280 95 E C -0.464 176.238 176.600 0.170 0.000 1.092 95 E CA -0.259 56.189 56.400 0.081 0.000 0.862 95 E CB 0.338 30.112 29.700 0.123 0.000 1.066 95 E HN 0.518 nan 8.360 nan 0.000 0.396 96 C N 3.208 122.627 119.300 0.198 0.000 2.969 96 C HA 0.168 4.628 4.460 -0.000 0.000 0.260 96 C C 1.624 176.759 174.990 0.241 0.000 1.618 96 C CA 0.215 59.357 59.018 0.207 0.000 1.774 96 C CB -1.177 26.675 27.740 0.186 0.000 3.063 96 C HN 0.809 nan 8.230 nan 0.000 0.506 97 T N -2.708 112.037 114.554 0.318 0.000 3.054 97 T HA 0.294 4.644 4.350 -0.000 0.000 0.259 97 T C 1.778 176.698 174.700 0.367 0.000 1.092 97 T CA 1.449 63.789 62.100 0.399 0.000 1.121 97 T CB -0.061 69.144 68.868 0.563 0.000 0.912 97 T HN 1.043 nan 8.240 nan 0.000 0.489 98 G N 0.557 109.498 108.800 0.236 0.000 2.176 98 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 98 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 98 G C 0.348 175.140 174.900 -0.180 0.000 0.979 98 G CA 0.211 45.312 45.100 0.002 0.000 0.641 98 G HN 0.551 nan 8.290 nan 0.000 0.530 99 F N -0.884 119.150 119.950 0.139 0.000 2.706 99 F HA 0.476 5.003 4.527 -0.000 0.000 0.313 99 F C 1.021 176.693 175.800 -0.212 0.000 1.096 99 F CA -0.276 57.702 58.000 -0.037 0.000 1.219 99 F CB 0.653 39.592 39.000 -0.101 0.000 1.051 99 F HN 0.190 nan 8.300 nan 0.000 0.568 100 Y N -0.529 119.904 120.300 0.222 0.000 2.698 100 Y HA 0.129 4.679 4.550 -0.000 0.000 0.261 100 Y C 1.097 177.078 175.900 0.135 0.000 1.104 100 Y CA -0.684 57.523 58.100 0.178 0.000 1.145 100 Y CB -0.072 38.519 38.460 0.218 0.000 1.191 100 Y HN -0.108 nan 8.280 nan 0.000 0.564 101 T N -2.284 112.378 114.554 0.180 0.000 4.029 101 T HA 0.226 4.576 4.350 -0.000 0.000 0.226 101 T C -0.406 174.356 174.700 0.103 0.000 0.838 101 T CA -0.010 62.167 62.100 0.128 0.000 0.907 101 T CB -0.476 68.429 68.868 0.063 0.000 1.296 101 T HN 0.360 nan 8.240 nan 0.000 0.711 102 D N -0.717 119.762 120.400 0.132 0.000 2.769 102 D HA 0.237 4.877 4.640 -0.000 0.000 0.219 102 D C 0.721 177.093 176.300 0.121 0.000 1.245 102 D CA -0.853 53.208 54.000 0.102 0.000 0.801 102 D CB 1.575 42.421 40.800 0.076 0.000 1.598 102 D HN -0.015 nan 8.370 nan 0.000 0.485 103 K N 1.646 122.105 120.400 0.097 0.000 2.009 103 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 103 K C 0.739 177.401 176.600 0.103 0.000 1.049 103 K CA 1.749 58.095 56.287 0.098 0.000 0.929 103 K CB -0.028 32.517 32.500 0.076 0.000 0.714 103 K HN 0.480 nan 8.250 nan 0.000 0.440 104 D N 0.526 120.977 120.400 0.085 0.000 2.149 104 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 104 D C 1.827 178.189 176.300 0.102 0.000 0.990 104 D CA 1.218 55.266 54.000 0.079 0.000 0.839 104 D CB 0.045 40.879 40.800 0.057 0.000 0.948 104 D HN 0.277 nan 8.370 nan 0.000 0.460 105 K N 0.343 120.819 120.400 0.127 0.000 2.031 105 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 105 K C 2.052 178.838 176.600 0.310 0.000 1.049 105 K CA 0.934 57.329 56.287 0.180 0.000 0.939 105 K CB -0.009 32.569 32.500 0.131 0.000 0.717 105 K HN -0.018 nan 8.250 nan 0.000 0.438 106 A N 0.847 123.843 122.820 0.293 0.000 2.121 106 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 106 A C 1.921 179.619 177.584 0.190 0.000 1.154 106 A CA 1.202 53.409 52.037 0.284 0.000 0.679 106 A CB -0.363 18.798 19.000 0.268 0.000 0.795 106 A HN 0.251 nan 8.150 nan 0.000 0.458 107 Q N 0.199 120.087 119.800 0.147 0.000 2.297 107 Q HA -0.106 4.234 4.340 -0.000 0.000 0.208 107 Q C 1.878 177.928 176.000 0.084 0.000 0.981 107 Q CA 1.724 57.592 55.803 0.109 0.000 0.876 107 Q CB -0.653 28.137 28.738 0.087 0.000 0.921 107 Q HN 0.607 nan 8.270 nan 0.000 0.446 108 A N -0.349 122.499 122.820 0.047 0.000 1.940 108 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 108 A C 1.751 179.299 177.584 -0.060 0.000 1.176 108 A CA 1.652 53.671 52.037 -0.030 0.000 0.631 108 A CB -0.872 18.100 19.000 -0.047 0.000 0.814 108 A HN 0.556 nan 8.150 nan 0.000 0.446 109 H N -0.098 119.019 119.070 0.078 0.000 2.421 109 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 109 H C 2.124 177.579 175.328 0.211 0.000 1.087 109 H CA 1.541 57.710 56.048 0.202 0.000 1.330 109 H CB -0.219 29.651 29.762 0.181 0.000 1.388 109 H HN 0.420 nan 8.280 nan 0.000 0.526 110 I N 0.952 121.660 120.570 0.229 0.000 2.113 110 I HA -0.201 3.969 4.170 -0.000 0.000 0.238 110 I C 2.186 178.372 176.117 0.114 0.000 1.070 110 I CA 1.036 62.425 61.300 0.148 0.000 1.332 110 I CB -1.091 36.970 38.000 0.103 0.000 1.044 110 I HN 0.181 nan 8.210 nan 0.000 0.402 111 E N 1.335 121.583 120.200 0.080 0.000 2.086 111 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 111 E C 2.197 178.820 176.600 0.039 0.000 1.012 111 E CA 1.783 58.210 56.400 0.045 0.000 0.812 111 E CB -0.262 29.450 29.700 0.021 0.000 0.743 111 E HN 0.532 nan 8.360 nan 0.000 0.453 112 A N -0.398 122.449 122.820 0.044 0.000 2.216 112 A HA 0.104 4.423 4.320 -0.000 0.000 0.214 112 A C 1.756 179.408 177.584 0.112 0.000 1.160 112 A CA 1.247 53.284 52.037 0.000 0.000 0.725 112 A CB -0.306 18.605 19.000 -0.148 0.000 0.784 112 A HN 0.411 nan 8.150 nan 0.000 0.472 113 G N -3.080 105.824 108.800 0.174 0.000 2.205 113 G HA2 0.230 4.190 3.960 -0.000 0.000 0.180 113 G HA3 0.230 4.190 3.960 -0.000 0.000 0.180 113 G C 0.273 175.277 174.900 0.175 0.000 1.004 113 G CA 0.050 45.248 45.100 0.162 0.000 0.670 113 G HN 1.422 nan 8.290 nan 0.000 0.496 114 A N 0.165 123.111 122.820 0.210 0.000 2.340 114 A HA 0.762 5.082 4.320 -0.000 0.000 0.268 114 A C 1.222 178.827 177.584 0.035 0.000 1.100 114 A CA 0.660 52.729 52.037 0.053 0.000 0.803 114 A CB 0.561 19.523 19.000 -0.064 0.000 1.043 114 A HN 0.265 nan 8.150 nan 0.000 0.488 115 K N 0.237 120.631 120.400 -0.011 0.000 2.116 115 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 115 K C 0.149 176.750 176.600 0.002 0.000 1.052 115 K CA 1.181 57.467 56.287 -0.001 0.000 0.952 115 K CB 0.018 32.509 32.500 -0.016 0.000 0.729 115 K HN 0.620 nan 8.250 nan 0.000 0.446 116 K N 0.141 120.529 120.400 -0.020 0.000 2.532 116 K HA 0.406 4.726 4.320 -0.000 0.000 0.265 116 K C -1.642 174.941 176.600 -0.029 0.000 0.948 116 K CA -0.668 55.613 56.287 -0.009 0.000 0.842 116 K CB 3.147 35.639 32.500 -0.014 0.000 1.392 116 K HN -0.278 nan 8.250 nan 0.000 0.436 117 V N 2.647 122.564 119.914 0.005 0.000 2.531 117 V HA 0.377 4.496 4.120 -0.000 0.000 0.301 117 V C -1.322 174.785 176.094 0.021 0.000 1.034 117 V CA -0.878 61.419 62.300 -0.005 0.000 0.865 117 V CB 1.598 33.462 31.823 0.068 0.000 0.995 117 V HN 0.516 nan 8.190 nan 0.000 0.424 118 L N 6.881 128.104 121.223 0.000 0.000 2.287 118 L HA 0.659 4.999 4.340 -0.000 0.000 0.287 118 L C -0.529 176.380 176.870 0.065 0.000 1.022 118 L CA 0.115 54.977 54.840 0.037 0.000 0.814 118 L CB 1.109 43.180 42.059 0.020 0.000 1.217 118 L HN 0.539 nan 8.230 nan 0.000 0.420 119 I N 3.773 124.407 120.570 0.107 0.000 2.359 119 I HA 0.261 4.431 4.170 -0.000 0.000 0.294 119 I C 0.784 177.013 176.117 0.186 0.000 0.987 119 I CA -0.363 61.024 61.300 0.145 0.000 1.225 119 I CB 1.784 39.877 38.000 0.155 0.000 1.366 119 I HN 0.770 nan 8.210 nan 0.000 0.466 120 S N 4.855 120.684 115.700 0.214 0.000 2.930 120 S HA 0.632 5.102 4.470 -0.000 0.000 0.257 120 S C 0.080 174.835 174.600 0.258 0.000 1.208 120 S CA -0.246 58.153 58.200 0.332 0.000 1.233 120 S CB -0.377 63.013 63.200 0.317 0.000 0.900 120 S HN 0.777 nan 8.310 nan 0.000 0.472 121 A N 0.731 123.672 122.820 0.201 0.000 2.544 121 A HA 0.729 5.048 4.320 -0.000 0.000 0.291 121 A C -3.351 174.291 177.584 0.097 0.000 1.055 121 A CA -1.524 50.560 52.037 0.079 0.000 0.651 121 A CB -0.022 19.002 19.000 0.039 0.000 1.296 121 A HN 0.285 nan 8.150 nan 0.000 0.431 122 P HA 0.427 nan 4.420 nan 0.000 0.266 122 P C -0.519 176.817 177.300 0.060 0.000 1.195 122 P CA 0.519 63.654 63.100 0.058 0.000 0.768 122 P CB 0.865 32.584 31.700 0.031 0.000 0.838 123 A N 1.672 124.531 122.820 0.066 0.000 2.449 123 A HA 0.661 4.981 4.320 -0.000 0.000 0.302 123 A C -0.046 177.572 177.584 0.057 0.000 1.048 123 A CA -0.445 51.634 52.037 0.070 0.000 0.708 123 A CB 0.829 19.885 19.000 0.093 0.000 1.274 123 A HN 0.527 nan 8.150 nan 0.000 0.410 124 T N -0.267 114.318 114.554 0.051 0.000 2.849 124 T HA 0.746 5.096 4.350 -0.000 0.000 0.284 124 T C 0.734 175.464 174.700 0.049 0.000 1.004 124 T CA 0.352 62.477 62.100 0.043 0.000 1.021 124 T CB 1.169 70.057 68.868 0.034 0.000 1.013 124 T HN 2.656 nan 8.240 nan 0.000 0.527 125 G N 0.634 109.459 108.800 0.042 0.000 2.566 125 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.599 125 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.599 125 G C -0.893 174.032 174.900 0.042 0.000 1.292 125 G CA -0.333 44.793 45.100 0.043 0.000 0.922 125 G HN 0.969 nan 8.290 nan 0.000 0.514 126 D N 0.631 121.056 120.400 0.041 0.000 2.558 126 D HA 0.485 5.125 4.640 -0.000 0.000 0.221 126 D C 0.354 176.680 176.300 0.043 0.000 1.143 126 D CA 0.085 54.108 54.000 0.038 0.000 1.010 126 D CB -0.675 40.145 40.800 0.033 0.000 1.068 126 D HN 0.880 nan 8.370 nan 0.000 0.511 127 L N -0.741 120.510 121.223 0.047 0.000 2.409 127 L HA 0.655 4.995 4.340 -0.000 0.000 0.255 127 L C -0.397 176.504 176.870 0.051 0.000 1.027 127 L CA -1.163 53.709 54.840 0.053 0.000 0.834 127 L CB 0.975 43.073 42.059 0.064 0.000 1.426 127 L HN -0.267 nan 8.230 nan 0.000 0.411 128 K N -0.091 120.342 120.400 0.055 0.000 2.174 128 K HA 0.671 4.991 4.320 -0.000 0.000 0.275 128 K C -0.766 175.872 176.600 0.064 0.000 1.015 128 K CA -0.475 55.844 56.287 0.054 0.000 0.933 128 K CB 1.268 33.802 32.500 0.056 0.000 1.025 128 K HN 0.708 nan 8.250 nan 0.000 0.463 129 T N 3.453 118.042 114.554 0.058 0.000 2.770 129 T HA 0.403 4.753 4.350 -0.000 0.000 0.283 129 T C -0.450 174.291 174.700 0.067 0.000 0.988 129 T CA -0.629 61.513 62.100 0.069 0.000 0.957 129 T CB 0.438 69.342 68.868 0.059 0.000 0.930 129 T HN 0.250 nan 8.240 nan 0.000 0.443 130 I N 4.023 124.646 120.570 0.088 0.000 2.418 130 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 130 I C -0.312 175.867 176.117 0.103 0.000 1.008 130 I CA -0.953 60.401 61.300 0.091 0.000 1.104 130 I CB 1.698 39.770 38.000 0.120 0.000 1.264 130 I HN 0.312 nan 8.210 nan 0.000 0.438 131 V N 7.114 127.077 119.914 0.081 0.000 2.328 131 V HA 0.280 4.400 4.120 -0.000 0.000 0.278 131 V C 0.004 176.166 176.094 0.113 0.000 1.021 131 V CA -0.765 61.590 62.300 0.092 0.000 0.838 131 V CB 1.390 33.242 31.823 0.048 0.000 0.999 131 V HN 0.490 nan 8.190 nan 0.000 0.447 132 F N 5.869 125.828 119.950 0.014 0.000 2.572 132 F HA 0.170 4.697 4.527 -0.000 0.000 0.370 132 F C 1.457 177.312 175.800 0.091 0.000 1.103 132 F CA 0.777 58.785 58.000 0.013 0.000 1.286 132 F CB 0.244 39.161 39.000 -0.139 0.000 1.105 132 F HN 0.730 nan 8.300 nan 0.000 0.583 133 N N 2.150 120.688 118.700 -0.269 0.000 2.863 133 N HA -0.225 4.515 4.740 -0.000 0.000 0.245 133 N C 0.684 176.132 175.510 -0.104 0.000 1.001 133 N CA 1.589 54.559 53.050 -0.133 0.000 0.901 133 N CB -1.135 37.376 38.487 0.041 0.000 1.124 133 N HN 0.742 nan 8.380 nan 0.000 0.582 134 T N -0.780 113.711 114.554 -0.104 0.000 3.114 134 T HA 0.080 4.430 4.350 -0.000 0.000 0.240 134 T C 1.064 175.661 174.700 -0.172 0.000 0.983 134 T CA 0.879 62.902 62.100 -0.128 0.000 1.151 134 T CB 0.202 69.013 68.868 -0.095 0.000 0.974 134 T HN 0.437 nan 8.240 nan 0.000 0.442 135 N N 1.247 119.849 118.700 -0.163 0.000 2.475 135 N HA 0.061 4.801 4.740 -0.000 0.000 0.272 135 N C 0.486 175.876 175.510 -0.200 0.000 1.482 135 N CA -0.139 52.800 53.050 -0.186 0.000 0.863 135 N CB -0.796 37.634 38.487 -0.095 0.000 1.400 135 N HN 0.560 nan 8.380 nan 0.000 0.489 136 H N -1.380 117.516 119.070 -0.291 0.000 2.462 136 H HA 0.110 4.665 4.556 -0.000 0.000 0.292 136 H C 1.623 176.792 175.328 -0.265 0.000 1.049 136 H CA 1.178 57.038 56.048 -0.313 0.000 1.334 136 H CB 0.007 29.416 29.762 -0.589 0.000 1.404 136 H HN 0.164 nan 8.280 nan 0.000 0.544 137 Q N 0.818 120.183 119.800 -0.725 0.000 2.376 137 Q HA -0.144 4.196 4.340 -0.000 0.000 0.211 137 Q C 1.575 177.521 176.000 -0.089 0.000 0.986 137 Q CA 1.462 57.050 55.803 -0.357 0.000 0.886 137 Q CB -0.100 28.398 28.738 -0.400 0.000 0.927 137 Q HN 0.740 nan 8.270 nan 0.000 0.457 138 E N -1.000 119.155 120.200 -0.076 0.000 2.427 138 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 138 E C -0.429 176.205 176.600 0.056 0.000 1.028 138 E CA -0.122 56.272 56.400 -0.009 0.000 0.864 138 E CB 0.183 29.870 29.700 -0.021 0.000 0.813 138 E HN 0.320 nan 8.360 nan 0.000 0.514 139 L N 1.544 122.844 121.223 0.129 0.000 2.367 139 L HA 0.054 4.394 4.340 -0.000 0.000 0.275 139 L C 0.598 177.552 176.870 0.140 0.000 1.129 139 L CA -0.257 54.683 54.840 0.167 0.000 0.839 139 L CB 0.733 42.962 42.059 0.283 0.000 1.133 139 L HN 0.082 nan 8.230 nan 0.000 0.453 140 D N -0.052 120.395 120.400 0.078 0.000 2.433 140 D HA 0.162 4.802 4.640 -0.000 0.000 0.211 140 D C 1.182 177.491 176.300 0.016 0.000 1.114 140 D CA 0.445 54.472 54.000 0.044 0.000 0.837 140 D CB 0.905 41.724 40.800 0.031 0.000 0.984 140 D HN 0.668 nan 8.370 nan 0.000 0.505 141 G N 0.461 109.271 108.800 0.017 0.000 2.213 141 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.236 141 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.236 141 G C 1.215 176.118 174.900 0.004 0.000 0.991 141 G CA 0.621 45.718 45.100 -0.006 0.000 0.629 141 G HN 0.764 nan 8.290 nan 0.000 0.517 142 S N 0.148 115.856 115.700 0.014 0.000 2.603 142 S HA 0.343 4.813 4.470 -0.000 0.000 0.220 142 S C 0.605 175.220 174.600 0.024 0.000 0.967 142 S CA 0.957 59.167 58.200 0.016 0.000 0.920 142 S CB 0.233 63.443 63.200 0.016 0.000 0.773 142 S HN 0.535 nan 8.310 nan 0.000 0.529 143 E N 1.937 122.156 120.200 0.032 0.000 2.373 143 E HA 0.301 4.651 4.350 -0.000 0.000 0.267 143 E C 1.217 177.839 176.600 0.037 0.000 1.032 143 E CA 0.487 56.910 56.400 0.040 0.000 0.889 143 E CB 1.050 30.782 29.700 0.053 0.000 0.984 143 E HN 0.466 nan 8.360 nan 0.000 0.425 144 T N -1.871 112.708 114.554 0.042 0.000 3.018 144 T HA 0.201 4.551 4.350 -0.000 0.000 0.246 144 T C 0.438 175.171 174.700 0.054 0.000 1.026 144 T CA -0.201 61.925 62.100 0.043 0.000 1.081 144 T CB 0.347 69.242 68.868 0.044 0.000 0.970 144 T HN 0.149 nan 8.240 nan 0.000 0.475 145 V N 2.041 121.992 119.914 0.063 0.000 2.531 145 V HA 0.739 4.859 4.120 -0.000 0.000 0.301 145 V C -0.900 175.239 176.094 0.075 0.000 1.034 145 V CA -0.865 61.481 62.300 0.076 0.000 0.865 145 V CB 1.918 33.796 31.823 0.092 0.000 0.995 145 V HN 0.259 nan 8.190 nan 0.000 0.424 146 V N 2.624 122.586 119.914 0.079 0.000 2.925 146 V HA 0.631 4.751 4.120 -0.000 0.000 0.311 146 V C -0.135 176.017 176.094 0.096 0.000 1.104 146 V CA -0.530 61.820 62.300 0.084 0.000 0.954 146 V CB 2.410 34.284 31.823 0.085 0.000 1.022 146 V HN 0.875 nan 8.190 nan 0.000 0.427 147 S N 1.833 117.593 115.700 0.100 0.000 2.525 147 S HA 0.596 5.066 4.470 -0.000 0.000 0.290 147 S C 0.920 175.600 174.600 0.132 0.000 1.152 147 S CA 0.223 58.494 58.200 0.118 0.000 1.072 147 S CB 1.495 64.760 63.200 0.108 0.000 1.027 147 S HN 1.145 nan 8.310 nan 0.000 0.500 148 G N 2.265 111.170 108.800 0.174 0.000 3.284 148 G HA2 0.526 4.486 3.960 -0.000 0.000 0.236 148 G HA3 0.526 4.486 3.960 -0.000 0.000 0.236 148 G C 0.746 175.821 174.900 0.291 0.000 1.158 148 G CA 0.388 45.594 45.100 0.177 0.000 0.774 148 G HN 1.604 nan 8.290 nan 0.000 0.545 149 A N -0.339 122.626 122.820 0.241 0.000 6.225 149 A HA 0.090 4.409 4.320 -0.000 0.000 0.246 149 A C 0.821 178.537 177.584 0.221 0.000 2.218 149 A CA 0.737 52.895 52.037 0.202 0.000 0.703 149 A CB -1.632 17.466 19.000 0.165 0.000 0.991 149 A HN 1.947 nan 8.150 nan 0.000 0.360 150 S N -1.107 114.654 115.700 0.102 0.000 2.704 150 S HA 0.689 5.159 4.470 -0.000 0.000 0.305 150 S C 1.264 175.833 174.600 -0.052 0.000 1.107 150 S CA 0.584 58.722 58.200 -0.103 0.000 0.993 150 S CB 1.579 64.746 63.200 -0.055 0.000 1.110 150 S HN 2.397 nan 8.310 nan 0.000 0.534 151 S N 0.739 116.331 115.700 -0.180 0.000 2.383 151 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 151 S C 1.629 176.234 174.600 0.008 0.000 1.030 151 S CA 1.717 59.996 58.200 0.130 0.000 1.002 151 S CB -1.651 61.713 63.200 0.273 0.000 0.829 151 S HN 0.797 nan 8.310 nan 0.000 0.467 152 T N 2.110 116.675 114.554 0.018 0.000 2.777 152 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 152 T C 2.000 176.601 174.700 -0.164 0.000 1.040 152 T CA 1.794 63.804 62.100 -0.151 0.000 1.141 152 T CB -0.990 67.928 68.868 0.084 0.000 0.868 152 T HN 0.575 nan 8.240 nan 0.000 0.444 153 T N 2.626 117.150 114.554 -0.049 0.000 2.720 153 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 153 T C 1.985 176.664 174.700 -0.035 0.000 1.037 153 T CA 0.952 63.037 62.100 -0.025 0.000 1.144 153 T CB -0.363 68.521 68.868 0.026 0.000 0.864 153 T HN 0.415 nan 8.240 nan 0.000 0.444 154 N N 1.213 119.917 118.700 0.006 0.000 2.166 154 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 154 N C 2.281 177.752 175.510 -0.065 0.000 1.019 154 N CA 1.587 54.651 53.050 0.025 0.000 0.856 154 N CB -0.230 38.344 38.487 0.146 0.000 0.993 154 N HN 0.527 nan 8.380 nan 0.000 0.426 155 S N 0.845 116.392 115.700 -0.255 0.000 2.402 155 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 155 S C 1.955 176.463 174.600 -0.153 0.000 1.021 155 S CA 0.568 58.582 58.200 -0.310 0.000 0.974 155 S CB -0.250 62.377 63.200 -0.956 0.000 0.800 155 S HN 0.232 nan 8.310 nan 0.000 0.484 156 L N 1.511 122.641 121.223 -0.155 0.000 2.168 156 L HA 0.482 4.821 4.340 -0.000 0.000 0.203 156 L C 2.641 179.447 176.870 -0.105 0.000 1.078 156 L CA 1.321 56.103 54.840 -0.096 0.000 0.780 156 L CB -1.192 40.821 42.059 -0.077 0.000 0.939 156 L HN 0.268 nan 8.230 nan 0.000 0.451 157 A N 1.239 123.995 122.820 -0.107 0.000 1.884 157 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 157 A C -0.052 177.415 177.584 -0.195 0.000 1.197 157 A CA 2.367 54.336 52.037 -0.115 0.000 0.637 157 A CB -2.347 16.605 19.000 -0.080 0.000 0.827 157 A HN 0.518 nan 8.150 nan 0.000 0.450 158 P HA -0.054 nan 4.420 nan 0.000 0.221 158 P C 1.580 178.492 177.300 -0.648 0.000 1.150 158 P CA 1.305 64.047 63.100 -0.595 0.000 0.800 158 P CB -0.209 30.870 31.700 -1.035 0.000 0.787 159 V N 1.023 120.673 119.914 -0.441 0.000 2.323 159 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 159 V C 2.824 178.879 176.094 -0.065 0.000 1.041 159 V CA 2.191 64.405 62.300 -0.144 0.000 1.025 159 V CB -1.735 30.143 31.823 0.092 0.000 0.656 159 V HN 0.083 nan 8.190 nan 0.000 0.451 160 A N -0.242 122.538 122.820 -0.068 0.000 1.972 160 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 160 A C 2.318 179.879 177.584 -0.038 0.000 1.169 160 A CA 2.212 54.230 52.037 -0.032 0.000 0.635 160 A CB -0.481 18.498 19.000 -0.034 0.000 0.810 160 A HN 0.536 nan 8.150 nan 0.000 0.446 161 K N -0.375 119.973 120.400 -0.086 0.000 2.026 161 K HA -0.088 4.231 4.320 -0.000 0.000 0.208 161 K C 1.826 178.397 176.600 -0.048 0.000 1.048 161 K CA 1.589 57.830 56.287 -0.077 0.000 0.929 161 K CB -0.266 32.165 32.500 -0.116 0.000 0.713 161 K HN 0.218 nan 8.250 nan 0.000 0.439 162 V N 1.728 121.613 119.914 -0.049 0.000 2.295 162 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 162 V C 2.333 178.486 176.094 0.098 0.000 1.049 162 V CA 1.687 63.992 62.300 0.008 0.000 1.024 162 V CB -0.370 31.471 31.823 0.030 0.000 0.648 162 V HN 0.332 nan 8.190 nan 0.000 0.447 163 L N 0.215 121.516 121.223 0.129 0.000 2.012 163 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 163 L C 2.448 179.444 176.870 0.211 0.000 1.073 163 L CA 2.296 57.277 54.840 0.236 0.000 0.748 163 L CB -0.728 41.401 42.059 0.117 0.000 0.891 163 L HN 0.444 nan 8.230 nan 0.000 0.431 164 N N -0.234 118.519 118.700 0.089 0.000 2.142 164 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 164 N C 1.486 177.008 175.510 0.020 0.000 1.023 164 N CA 1.428 54.510 53.050 0.054 0.000 0.852 164 N CB 0.007 38.504 38.487 0.016 0.000 0.998 164 N HN 0.174 nan 8.380 nan 0.000 0.424 165 D N -0.178 120.214 120.400 -0.014 0.000 2.144 165 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 165 D C 0.838 177.066 176.300 -0.120 0.000 0.978 165 D CA 1.037 55.001 54.000 -0.060 0.000 0.833 165 D CB -0.248 40.510 40.800 -0.069 0.000 0.961 165 D HN 0.359 nan 8.370 nan 0.000 0.470 166 D N -1.667 118.621 120.400 -0.186 0.000 2.327 166 D HA 0.067 4.707 4.640 -0.000 0.000 0.205 166 D C 0.950 176.795 176.300 -0.758 0.000 0.989 166 D CA 0.370 54.057 54.000 -0.522 0.000 0.873 166 D CB 0.217 40.572 40.800 -0.742 0.000 0.955 166 D HN 0.206 nan 8.370 nan 0.000 0.515 167 F N -0.735 119.207 119.950 -0.014 0.000 2.856 167 F HA 0.341 4.868 4.527 -0.000 0.000 0.338 167 F C 0.869 176.665 175.800 -0.007 0.000 1.005 167 F CA 0.125 58.120 58.000 -0.008 0.000 1.155 167 F CB 0.794 39.793 39.000 -0.002 0.000 1.010 167 F HN -0.126 nan 8.300 nan 0.000 0.587 168 G N 2.573 111.458 108.800 0.142 0.000 3.313 168 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.563 168 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.563 168 G C -0.994 173.956 174.900 0.084 0.000 1.037 168 G CA -0.725 44.423 45.100 0.081 0.000 0.848 168 G HN 0.207 nan 8.290 nan 0.000 0.416 169 L N 3.953 125.212 121.223 0.061 0.000 2.313 169 L HA 0.588 4.927 4.340 -0.000 0.000 0.282 169 L C 1.246 178.133 176.870 0.028 0.000 1.092 169 L CA 0.178 55.045 54.840 0.045 0.000 0.831 169 L CB 1.413 43.492 42.059 0.033 0.000 1.159 169 L HN 0.407 nan 8.230 nan 0.000 0.442 170 V N 3.973 123.901 119.914 0.023 0.000 2.326 170 V HA 0.149 4.269 4.120 -0.000 0.000 0.238 170 V C 0.545 176.644 176.094 0.009 0.000 1.038 170 V CA 1.194 63.503 62.300 0.015 0.000 1.032 170 V CB -0.495 31.336 31.823 0.013 0.000 0.675 170 V HN 0.936 nan 8.190 nan 0.000 0.467 171 E N -1.120 119.084 120.200 0.007 0.000 2.423 171 E HA 0.612 4.962 4.350 -0.000 0.000 0.280 171 E C -0.671 175.930 176.600 0.002 0.000 1.030 171 E CA -0.465 55.938 56.400 0.004 0.000 0.812 171 E CB 1.968 31.669 29.700 0.002 0.000 1.313 171 E HN 0.259 nan 8.360 nan 0.000 0.456 172 G N 0.386 109.187 108.800 0.000 0.000 2.623 172 G HA2 0.567 4.527 3.960 -0.000 0.000 0.290 172 G HA3 0.567 4.527 3.960 -0.000 0.000 0.290 172 G C -1.694 173.204 174.900 -0.002 0.000 1.437 172 G CA -0.889 44.210 45.100 -0.001 0.000 0.798 172 G HN 0.366 nan 8.290 nan 0.000 0.488 173 L N 0.504 121.725 121.223 -0.004 0.000 2.388 173 L HA 0.738 5.078 4.340 -0.000 0.000 0.264 173 L C -0.288 176.579 176.870 -0.004 0.000 0.998 173 L CA -0.839 53.999 54.840 -0.004 0.000 0.817 173 L CB 2.546 44.602 42.059 -0.005 0.000 1.338 173 L HN 0.583 nan 8.230 nan 0.000 0.414 174 M N 1.351 120.950 119.600 -0.002 0.000 2.530 174 M HA 0.596 5.076 4.480 -0.000 0.000 0.307 174 M C -1.559 174.743 176.300 0.004 0.000 1.161 174 M CA -0.099 55.201 55.300 0.001 0.000 0.903 174 M CB 2.449 35.051 32.600 0.004 0.000 1.711 174 M HN 0.541 nan 8.290 nan 0.000 0.451 175 T N 1.897 116.453 114.554 0.004 0.000 2.991 175 T HA 0.304 4.654 4.350 -0.000 0.000 0.303 175 T C -1.030 173.688 174.700 0.030 0.000 1.015 175 T CA -0.404 61.704 62.100 0.013 0.000 1.007 175 T CB 1.626 70.494 68.868 -0.000 0.000 1.034 175 T HN 0.699 nan 8.240 nan 0.000 0.446 176 T N 3.620 118.218 114.554 0.073 0.000 2.743 176 T HA 0.532 4.882 4.350 -0.000 0.000 0.292 176 T C -0.136 174.631 174.700 0.113 0.000 0.972 176 T CA -0.619 61.560 62.100 0.132 0.000 0.967 176 T CB -0.388 68.645 68.868 0.275 0.000 0.926 176 T HN 0.351 nan 8.240 nan 0.000 0.459 177 I N 6.963 127.563 120.570 0.049 0.000 2.347 177 I HA 0.285 4.455 4.170 -0.000 0.000 0.294 177 I C 0.586 176.731 176.117 0.046 0.000 1.090 177 I CA -0.175 61.149 61.300 0.039 0.000 1.314 177 I CB 0.101 38.092 38.000 -0.015 0.000 1.423 177 I HN 0.559 nan 8.210 nan 0.000 0.503 178 H N 5.814 124.876 119.070 -0.013 0.000 2.538 178 H HA 0.697 5.253 4.556 -0.000 0.000 0.353 178 H C -0.583 174.729 175.328 -0.026 0.000 1.109 178 H CA -0.936 55.090 56.048 -0.037 0.000 1.192 178 H CB 1.935 31.706 29.762 0.015 0.000 1.555 178 H HN 0.645 nan 8.280 nan 0.000 0.518 179 A N 4.223 127.054 122.820 0.019 0.000 2.466 179 A HA 0.207 4.527 4.320 -0.000 0.000 0.238 179 A C -0.476 177.234 177.584 0.210 0.000 1.074 179 A CA -0.242 51.812 52.037 0.028 0.000 0.774 179 A CB -0.417 18.477 19.000 -0.177 0.000 1.015 179 A HN 0.670 nan 8.150 nan 0.000 0.498 180 Y N 0.382 120.752 120.300 0.117 0.000 2.379 180 Y HA 0.535 5.084 4.550 -0.001 0.000 0.337 180 Y C 0.666 176.619 175.900 0.088 0.000 1.238 180 Y CA -0.265 57.886 58.100 0.085 0.000 1.405 180 Y CB 0.116 38.604 38.460 0.047 0.000 1.310 180 Y HN 0.742 nan 8.280 nan 0.000 0.569 181 T N -1.797 112.902 114.554 0.242 0.000 2.888 181 T HA 0.502 4.852 4.350 -0.000 0.000 0.288 181 T C 1.058 175.866 174.700 0.179 0.000 1.063 181 T CA -0.582 61.610 62.100 0.153 0.000 1.010 181 T CB 1.216 70.145 68.868 0.103 0.000 1.214 181 T HN 0.911 nan 8.240 nan 0.000 0.533 182 G N 0.361 109.239 108.800 0.131 0.000 2.527 182 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.219 182 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.219 182 G C 0.924 175.895 174.900 0.118 0.000 1.117 182 G CA 0.894 46.070 45.100 0.126 0.000 0.759 182 G HN 0.956 nan 8.290 nan 0.000 0.556 183 D N -0.344 120.124 120.400 0.114 0.000 2.328 183 D HA 0.025 4.665 4.640 -0.000 0.000 0.221 183 D C 0.643 177.068 176.300 0.209 0.000 1.072 183 D CA -0.056 54.028 54.000 0.141 0.000 0.850 183 D CB 0.081 40.953 40.800 0.121 0.000 0.922 183 D HN 0.306 nan 8.370 nan 0.000 0.516 184 Q N 0.253 120.142 119.800 0.148 0.000 2.221 184 Q HA 0.301 4.641 4.340 -0.000 0.000 0.242 184 Q C -0.338 175.727 176.000 0.107 0.000 0.940 184 Q CA -0.773 55.098 55.803 0.114 0.000 0.896 184 Q CB 1.121 29.901 28.738 0.070 0.000 1.226 184 Q HN -0.016 nan 8.270 nan 0.000 0.463 185 N N -0.026 118.725 118.700 0.085 0.000 2.515 185 N HA 0.135 4.875 4.740 -0.000 0.000 0.279 185 N C 0.389 175.897 175.510 -0.003 0.000 1.164 185 N CA -0.018 53.067 53.050 0.058 0.000 0.982 185 N CB 1.268 39.796 38.487 0.068 0.000 1.170 185 N HN 0.504 nan 8.380 nan 0.000 0.474 186 T N 0.248 114.798 114.554 -0.006 0.000 2.777 186 T HA -0.034 4.315 4.350 -0.000 0.000 0.266 186 T C 0.476 175.149 174.700 -0.045 0.000 1.040 186 T CA 1.221 63.298 62.100 -0.038 0.000 1.141 186 T CB 0.091 68.952 68.868 -0.013 0.000 0.868 186 T HN 0.386 nan 8.240 nan 0.000 0.444 187 Q N 1.041 120.829 119.800 -0.021 0.000 2.433 187 Q HA 0.295 4.634 4.340 -0.000 0.000 0.279 187 Q C -1.338 174.658 176.000 -0.008 0.000 1.105 187 Q CA -0.734 55.057 55.803 -0.019 0.000 0.815 187 Q CB 1.378 30.109 28.738 -0.011 0.000 1.403 187 Q HN 0.181 nan 8.270 nan 0.000 0.435 188 D N 1.478 121.872 120.400 -0.010 0.000 2.570 188 D HA 0.250 4.890 4.640 -0.000 0.000 0.243 188 D C -0.561 175.745 176.300 0.010 0.000 1.171 188 D CA 0.831 54.830 54.000 -0.002 0.000 0.879 188 D CB 0.239 41.036 40.800 -0.005 0.000 1.143 188 D HN 0.561 nan 8.370 nan 0.000 0.511 189 A N 3.713 126.548 122.820 0.024 0.000 2.610 189 A HA 0.608 4.928 4.320 -0.000 0.000 0.291 189 A C -2.796 174.818 177.584 0.050 0.000 1.086 189 A CA -1.428 50.628 52.037 0.030 0.000 0.677 189 A CB 1.058 20.074 19.000 0.026 0.000 1.278 189 A HN 0.220 nan 8.150 nan 0.000 0.414 190 P HA 0.053 nan 4.420 nan 0.000 0.261 190 P C -0.789 176.560 177.300 0.081 0.000 1.173 190 P CA 0.662 63.795 63.100 0.054 0.000 0.760 190 P CB 0.091 31.808 31.700 0.029 0.000 0.783 191 H N 3.501 122.573 119.070 0.004 0.000 2.458 191 H HA 0.231 4.787 4.556 -0.000 0.000 0.330 191 H C 1.249 176.582 175.328 0.009 0.000 1.111 191 H CA -0.554 55.498 56.048 0.006 0.000 1.245 191 H CB 1.066 30.828 29.762 -0.000 0.000 1.456 191 H HN 0.349 nan 8.280 nan 0.000 0.488 192 R N 2.446 122.646 120.500 -0.499 0.000 2.091 192 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 192 R C 1.353 177.584 176.300 -0.115 0.000 1.136 192 R CA 1.298 57.245 56.100 -0.255 0.000 0.959 192 R CB 0.223 30.370 30.300 -0.255 0.000 0.856 192 R HN 0.535 nan 8.270 nan 0.000 0.437 193 K N -0.810 119.546 120.400 -0.074 0.000 2.458 193 K HA 0.045 4.365 4.320 -0.000 0.000 0.194 193 K C 0.498 177.196 176.600 0.163 0.000 1.024 193 K CA 0.670 57.020 56.287 0.106 0.000 1.108 193 K CB 0.831 33.425 32.500 0.156 0.000 0.846 193 K HN 0.485 nan 8.250 nan 0.000 0.518 194 G N 2.467 111.381 108.800 0.191 0.000 2.153 194 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 194 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 194 G C -0.232 174.721 174.900 0.087 0.000 0.994 194 G CA 0.326 45.496 45.100 0.117 0.000 0.698 194 G HN 0.406 nan 8.290 nan 0.000 0.521 195 D N 0.452 120.908 120.400 0.094 0.000 2.336 195 D HA 0.281 4.920 4.640 -0.000 0.000 0.249 195 D C 1.511 177.745 176.300 -0.109 0.000 1.213 195 D CA -0.317 53.638 54.000 -0.076 0.000 0.870 195 D CB 0.409 41.070 40.800 -0.231 0.000 1.076 195 D HN 0.348 nan 8.370 nan 0.000 0.483 196 K N 2.651 123.017 120.400 -0.055 0.000 2.442 196 K HA -0.043 4.276 4.320 -0.000 0.000 0.198 196 K C 1.562 178.125 176.600 -0.062 0.000 1.042 196 K CA 0.572 56.835 56.287 -0.039 0.000 0.958 196 K CB 0.658 33.146 32.500 -0.020 0.000 0.766 196 K HN 0.334 nan 8.250 nan 0.000 0.474 197 R N 0.057 120.498 120.500 -0.099 0.000 2.087 197 R HA 0.128 4.467 4.340 -0.000 0.000 0.213 197 R C 2.057 178.274 176.300 -0.138 0.000 1.137 197 R CA 0.237 56.279 56.100 -0.096 0.000 1.022 197 R CB 0.035 30.287 30.300 -0.079 0.000 0.920 197 R HN -0.003 nan 8.270 nan 0.000 0.451 198 R N 0.764 121.113 120.500 -0.251 0.000 2.241 198 R HA -0.032 4.308 4.340 -0.000 0.000 0.224 198 R C 1.928 178.086 176.300 -0.237 0.000 1.101 198 R CA 0.953 56.851 56.100 -0.337 0.000 0.995 198 R CB -0.162 29.748 30.300 -0.649 0.000 0.870 198 R HN 0.191 nan 8.270 nan 0.000 0.463 199 A N 1.037 123.761 122.820 -0.160 0.000 2.121 199 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 199 A C 0.767 178.355 177.584 0.006 0.000 1.154 199 A CA 0.824 52.868 52.037 0.012 0.000 0.679 199 A CB -0.010 19.009 19.000 0.030 0.000 0.795 199 A HN 0.018 nan 8.150 nan 0.000 0.458 200 R N -0.717 119.765 120.500 -0.029 0.000 2.532 200 R HA 0.549 4.889 4.340 -0.000 0.000 0.272 200 R C 0.175 176.451 176.300 -0.040 0.000 1.032 200 R CA -0.068 56.015 56.100 -0.029 0.000 1.089 200 R CB 0.193 30.471 30.300 -0.036 0.000 1.098 200 R HN 0.184 nan 8.270 nan 0.000 0.526 201 A N 1.437 124.230 122.820 -0.046 0.000 2.553 201 A HA 0.205 4.524 4.320 -0.000 0.000 0.258 201 A C 1.342 178.856 177.584 -0.117 0.000 1.069 201 A CA 0.740 52.733 52.037 -0.073 0.000 0.767 201 A CB -0.161 18.800 19.000 -0.065 0.000 0.997 201 A HN 0.829 nan 8.150 nan 0.000 0.512 202 A N 3.175 125.887 122.820 -0.180 0.000 1.930 202 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 202 A C 2.050 179.380 177.584 -0.423 0.000 1.175 202 A CA 1.858 53.727 52.037 -0.279 0.000 0.627 202 A CB -0.389 18.391 19.000 -0.366 0.000 0.815 202 A HN 1.734 nan 8.150 nan 0.000 0.443 203 A N -1.337 121.202 122.820 -0.469 0.000 2.307 203 A HA 0.275 4.595 4.320 -0.000 0.000 0.218 203 A C 1.137 178.636 177.584 -0.141 0.000 1.228 203 A CA 0.334 52.133 52.037 -0.396 0.000 0.857 203 A CB 0.037 18.809 19.000 -0.379 0.000 0.897 203 A HN 0.327 nan 8.150 nan 0.000 0.495 204 E N -0.283 119.852 120.200 -0.109 0.000 2.630 204 E HA 0.157 4.506 4.350 -0.000 0.000 0.218 204 E C -1.018 175.562 176.600 -0.034 0.000 0.977 204 E CA 0.022 56.390 56.400 -0.054 0.000 1.038 204 E CB 0.247 29.916 29.700 -0.052 0.000 1.051 204 E HN 0.671 nan 8.360 nan 0.000 0.487 205 N N 0.013 118.694 118.700 -0.033 0.000 2.331 205 N HA 0.381 5.121 4.740 -0.000 0.000 0.280 205 N C -0.921 174.590 175.510 0.002 0.000 1.155 205 N CA -0.553 52.487 53.050 -0.017 0.000 0.822 205 N CB 2.314 40.785 38.487 -0.027 0.000 1.619 205 N HN -0.137 nan 8.380 nan 0.000 0.476 206 I N 2.276 122.849 120.570 0.007 0.000 2.379 206 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 206 I C -0.408 175.711 176.117 0.003 0.000 1.063 206 I CA 0.053 61.362 61.300 0.014 0.000 1.351 206 I CB 0.146 38.153 38.000 0.012 0.000 1.410 206 I HN 0.329 nan 8.210 nan 0.000 0.505 207 I N 8.917 129.491 120.570 0.006 0.000 2.405 207 I HA 0.313 4.483 4.170 -0.000 0.000 0.280 207 I C -2.330 173.779 176.117 -0.014 0.000 1.027 207 I CA -2.103 59.191 61.300 -0.011 0.000 1.161 207 I CB 1.130 39.117 38.000 -0.022 0.000 1.300 207 I HN 0.219 nan 8.210 nan 0.000 0.463 208 P HA 0.130 nan 4.420 nan 0.000 0.267 208 P C -0.809 176.471 177.300 -0.034 0.000 1.200 208 P CA 0.098 63.186 63.100 -0.019 0.000 0.772 208 P CB 0.548 32.238 31.700 -0.017 0.000 0.855 209 N N -0.451 118.228 118.700 -0.035 0.000 2.961 209 N HA 0.380 5.120 4.740 -0.000 0.000 0.245 209 N C -1.400 174.084 175.510 -0.043 0.000 1.404 209 N CA -0.510 52.509 53.050 -0.051 0.000 0.880 209 N CB 1.162 39.604 38.487 -0.075 0.000 1.461 209 N HN 0.309 nan 8.380 nan 0.000 0.510 210 S N -0.401 115.271 115.700 -0.047 0.000 2.646 210 S HA 0.775 5.245 4.470 -0.000 0.000 0.276 210 S C -0.325 174.252 174.600 -0.038 0.000 1.222 210 S CA -0.372 57.808 58.200 -0.034 0.000 1.014 210 S CB 1.615 64.797 63.200 -0.030 0.000 0.991 210 S HN 0.548 nan 8.310 nan 0.000 0.533 211 T N -0.216 114.324 114.554 -0.023 0.000 3.012 211 T HA 0.559 4.908 4.350 -0.000 0.000 0.330 211 T C 0.725 175.420 174.700 -0.008 0.000 1.321 211 T CA -0.105 61.983 62.100 -0.019 0.000 1.067 211 T CB 1.002 69.864 68.868 -0.010 0.000 1.235 211 T HN 0.899 nan 8.240 nan 0.000 0.479 212 G N 1.509 110.305 108.800 -0.007 0.000 2.880 212 G HA2 0.354 4.313 3.960 -0.000 0.000 0.209 212 G HA3 0.354 4.313 3.960 -0.000 0.000 0.209 212 G C 1.637 176.538 174.900 0.002 0.000 1.157 212 G CA 0.800 45.899 45.100 -0.002 0.000 0.779 212 G HN 1.034 nan 8.290 nan 0.000 0.539 213 A N 1.606 124.428 122.820 0.003 0.000 1.881 213 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 213 A C 2.777 180.360 177.584 -0.002 0.000 1.215 213 A CA 2.717 54.756 52.037 0.003 0.000 0.648 213 A CB -0.924 18.078 19.000 0.004 0.000 0.832 213 A HN 0.834 nan 8.150 nan 0.000 0.455 214 A N -1.348 121.471 122.820 -0.001 0.000 1.929 214 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 214 A C 2.132 179.714 177.584 -0.002 0.000 1.176 214 A CA 1.899 53.933 52.037 -0.004 0.000 0.628 214 A CB -0.348 18.651 19.000 -0.002 0.000 0.816 214 A HN 0.552 nan 8.150 nan 0.000 0.444 215 K N -0.422 119.977 120.400 -0.001 0.000 2.062 215 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 215 K C 1.215 177.816 176.600 0.001 0.000 1.051 215 K CA 0.998 57.285 56.287 -0.000 0.000 0.941 215 K CB -0.150 32.350 32.500 0.000 0.000 0.719 215 K HN 0.348 nan 8.250 nan 0.000 0.440 216 A N 0.738 123.559 122.820 0.003 0.000 2.929 216 A HA 0.145 4.465 4.320 -0.000 0.000 0.279 216 A C 0.991 178.579 177.584 0.006 0.000 1.418 216 A CA -0.131 51.910 52.037 0.007 0.000 1.035 216 A CB -0.313 18.694 19.000 0.011 0.000 1.047 216 A HN 0.348 nan 8.150 nan 0.000 0.609 217 I N -0.967 119.602 120.570 -0.000 0.000 3.035 217 I HA 0.143 4.313 4.170 -0.000 0.000 0.271 217 I C 2.037 178.150 176.117 -0.007 0.000 1.190 217 I CA 1.370 62.667 61.300 -0.006 0.000 1.472 217 I CB -0.084 37.908 38.000 -0.013 0.000 1.116 217 I HN 0.285 nan 8.210 nan 0.000 0.443 218 G N 0.311 109.108 108.800 -0.004 0.000 2.535 218 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 218 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 218 G C 1.671 176.569 174.900 -0.002 0.000 1.122 218 G CA 0.484 45.581 45.100 -0.004 0.000 0.769 218 G HN 0.356 nan 8.290 nan 0.000 0.549 219 K N -0.396 120.006 120.400 0.003 0.000 2.228 219 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 219 K C 2.339 178.943 176.600 0.005 0.000 1.051 219 K CA 0.504 56.796 56.287 0.008 0.000 0.960 219 K CB 0.179 32.690 32.500 0.018 0.000 0.743 219 K HN 0.243 nan 8.250 nan 0.000 0.458 220 V N 1.036 120.950 119.914 -0.000 0.000 2.426 220 V HA 0.023 4.143 4.120 -0.000 0.000 0.242 220 V C 0.987 177.065 176.094 -0.026 0.000 1.036 220 V CA 0.868 63.163 62.300 -0.009 0.000 1.044 220 V CB 0.031 31.849 31.823 -0.009 0.000 0.688 220 V HN 0.147 nan 8.190 nan 0.000 0.462 221 I N 0.736 121.290 120.570 -0.026 0.000 2.555 221 I HA 0.268 4.438 4.170 -0.000 0.000 0.275 221 I C -2.093 174.011 176.117 -0.023 0.000 1.082 221 I CA -1.586 59.694 61.300 -0.032 0.000 1.167 221 I CB 1.644 39.621 38.000 -0.039 0.000 1.312 221 I HN 0.076 nan 8.210 nan 0.000 0.493 222 P HA -0.195 nan 4.420 nan 0.000 0.218 222 P C 1.366 178.657 177.300 -0.014 0.000 1.148 222 P CA 1.116 64.208 63.100 -0.014 0.000 0.822 222 P CB 0.143 31.834 31.700 -0.014 0.000 0.784 223 E N 0.760 120.949 120.200 -0.018 0.000 2.418 223 E HA -0.123 4.226 4.350 -0.000 0.000 0.197 223 E C 1.419 178.013 176.600 -0.011 0.000 1.026 223 E CA 0.875 57.266 56.400 -0.015 0.000 0.862 223 E CB -0.858 28.831 29.700 -0.019 0.000 0.799 223 E HN 0.423 nan 8.360 nan 0.000 0.518 224 I N -1.152 119.411 120.570 -0.012 0.000 3.877 224 I HA 0.315 4.485 4.170 -0.000 0.000 0.332 224 I C -0.142 175.972 176.117 -0.006 0.000 1.525 224 I CA -0.817 60.478 61.300 -0.007 0.000 1.146 224 I CB 0.083 38.078 38.000 -0.008 0.000 1.137 224 I HN -0.331 nan 8.210 nan 0.000 0.424 225 D N 2.455 122.852 120.400 -0.006 0.000 2.493 225 D HA 0.254 4.894 4.640 -0.000 0.000 0.240 225 D C 1.521 177.820 176.300 -0.002 0.000 1.142 225 D CA 2.003 56.001 54.000 -0.004 0.000 0.872 225 D CB 0.778 41.576 40.800 -0.003 0.000 1.173 225 D HN 0.598 nan 8.370 nan 0.000 0.467 226 G N 3.610 112.409 108.800 -0.001 0.000 2.179 226 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 226 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 226 G C 1.039 175.939 174.900 -0.000 0.000 0.977 226 G CA 0.640 45.740 45.100 -0.001 0.000 0.641 226 G HN 0.589 nan 8.290 nan 0.000 0.533 227 K N -0.711 119.689 120.400 -0.001 0.000 2.361 227 K HA 0.436 4.756 4.320 -0.000 0.000 0.194 227 K C 0.804 177.404 176.600 -0.000 0.000 1.032 227 K CA 0.230 56.517 56.287 0.000 0.000 1.048 227 K CB 0.470 32.971 32.500 0.002 0.000 0.842 227 K HN 0.397 nan 8.250 nan 0.000 0.526 228 L N 0.455 121.678 121.223 -0.001 0.000 2.341 228 L HA 0.452 4.792 4.340 -0.000 0.000 0.267 228 L C -0.786 176.083 176.870 -0.002 0.000 1.009 228 L CA -0.929 53.910 54.840 -0.002 0.000 0.819 228 L CB 1.724 43.781 42.059 -0.003 0.000 1.323 228 L HN -0.111 nan 8.230 nan 0.000 0.425 229 D N -0.394 120.005 120.400 -0.002 0.000 2.677 229 D HA 0.821 5.461 4.640 -0.000 0.000 0.298 229 D C -0.729 175.571 176.300 -0.001 0.000 1.250 229 D CA 0.377 54.376 54.000 -0.001 0.000 0.888 229 D CB 2.590 43.389 40.800 -0.002 0.000 1.397 229 D HN 0.761 nan 8.370 nan 0.000 0.461 230 G N -1.628 107.172 108.800 -0.001 0.000 2.343 230 G HA2 0.553 4.513 3.960 -0.000 0.000 0.289 230 G HA3 0.553 4.513 3.960 -0.000 0.000 0.289 230 G C -0.701 174.201 174.900 0.002 0.000 1.295 230 G CA 0.123 45.223 45.100 0.001 0.000 0.869 230 G HN 0.825 nan 8.290 nan 0.000 0.522 231 G N -1.557 107.246 108.800 0.005 0.000 2.947 231 G HA2 1.036 4.996 3.960 -0.000 0.000 0.293 231 G HA3 1.036 4.996 3.960 -0.000 0.000 0.293 231 G C -0.793 174.116 174.900 0.016 0.000 1.243 231 G CA 0.508 45.610 45.100 0.004 0.000 0.802 231 G HN 2.123 nan 8.290 nan 0.000 0.560 232 A N -0.930 121.895 122.820 0.009 0.000 2.498 232 A HA 0.787 5.107 4.320 -0.000 0.000 0.298 232 A C -1.359 176.234 177.584 0.015 0.000 1.075 232 A CA -0.541 51.511 52.037 0.025 0.000 0.714 232 A CB 2.088 21.087 19.000 -0.001 0.000 1.299 232 A HN 0.350 nan 8.150 nan 0.000 0.407 233 Q N 1.763 121.585 119.800 0.038 0.000 2.357 233 Q HA 0.351 4.691 4.340 -0.000 0.000 0.266 233 Q C -0.901 175.135 176.000 0.060 0.000 1.021 233 Q CA -0.574 55.248 55.803 0.032 0.000 0.784 233 Q CB 1.842 30.597 28.738 0.027 0.000 1.243 233 Q HN 0.620 nan 8.270 nan 0.000 0.465 234 R N 1.423 121.950 120.500 0.046 0.000 2.298 234 R HA 0.424 4.763 4.340 -0.000 0.000 0.310 234 R C 0.297 176.657 176.300 0.100 0.000 1.068 234 R CA -0.226 55.925 56.100 0.086 0.000 0.957 234 R CB 0.652 30.982 30.300 0.050 0.000 1.003 234 R HN 0.486 nan 8.270 nan 0.000 0.454 235 V N 0.535 120.533 119.914 0.141 0.000 3.126 235 V HA 0.603 4.722 4.120 -0.000 0.000 0.314 235 V C -2.468 173.761 176.094 0.225 0.000 1.138 235 V CA -2.675 59.704 62.300 0.131 0.000 1.034 235 V CB 2.515 34.392 31.823 0.091 0.000 1.075 235 V HN 0.441 nan 8.190 nan 0.000 0.442 236 P HA 0.266 nan 4.420 nan 0.000 0.226 236 P C -0.356 177.115 177.300 0.285 0.000 1.783 236 P CA 0.193 63.475 63.100 0.302 0.000 0.980 236 P CB -0.244 31.532 31.700 0.126 0.000 1.967 237 V N -2.639 117.394 119.914 0.197 0.000 2.715 237 V HA 0.797 4.917 4.120 -0.000 0.000 0.310 237 V C 1.062 176.970 176.094 -0.310 0.000 1.054 237 V CA -0.723 61.593 62.300 0.027 0.000 0.928 237 V CB 1.676 33.494 31.823 -0.009 0.000 1.007 237 V HN 0.040 nan 8.190 nan 0.000 0.437 238 A N 2.312 124.904 122.820 -0.380 0.000 2.021 238 A HA 0.402 4.722 4.320 -0.000 0.000 0.216 238 A C 1.188 178.501 177.584 -0.452 0.000 1.163 238 A CA 1.381 52.994 52.037 -0.706 0.000 0.676 238 A CB -0.128 18.690 19.000 -0.304 0.000 0.818 238 A HN 1.138 nan 8.150 nan 0.000 0.453 239 T N -2.338 112.059 114.554 -0.263 0.000 2.840 239 T HA 0.548 4.898 4.350 -0.000 0.000 0.317 239 T C -0.759 173.842 174.700 -0.165 0.000 1.401 239 T CA 0.579 62.561 62.100 -0.195 0.000 1.028 239 T CB 1.409 70.198 68.868 -0.131 0.000 1.317 239 T HN 1.866 nan 8.240 nan 0.000 0.495 240 G N 1.757 110.439 108.800 -0.197 0.000 3.069 240 G HA2 0.339 4.299 3.960 -0.000 0.000 0.686 240 G HA3 0.339 4.299 3.960 -0.000 0.000 0.686 240 G C -0.808 173.948 174.900 -0.239 0.000 1.161 240 G CA -0.170 44.828 45.100 -0.170 0.000 0.804 240 G HN 0.961 nan 8.290 nan 0.000 0.608 241 S N -0.147 115.345 115.700 -0.347 0.000 2.596 241 S HA 0.835 5.305 4.470 -0.000 0.000 0.270 241 S C -1.211 173.183 174.600 -0.344 0.000 1.155 241 S CA -0.743 57.130 58.200 -0.546 0.000 0.827 241 S CB 2.092 64.520 63.200 -1.286 0.000 1.130 241 S HN 1.778 nan 8.310 nan 0.000 0.467 242 L N 1.538 122.629 121.223 -0.221 0.000 2.438 242 L HA 0.680 5.020 4.340 -0.000 0.000 0.270 242 L C -1.027 175.838 176.870 -0.009 0.000 0.972 242 L CA 0.202 54.900 54.840 -0.237 0.000 0.831 242 L CB 2.020 43.677 42.059 -0.669 0.000 1.273 242 L HN 0.674 nan 8.230 nan 0.000 0.405 243 T N 4.014 118.611 114.554 0.072 0.000 2.756 243 T HA 0.437 4.787 4.350 -0.000 0.000 0.290 243 T C -0.625 174.038 174.700 -0.062 0.000 0.985 243 T CA -0.378 61.755 62.100 0.055 0.000 0.955 243 T CB 0.633 69.534 68.868 0.055 0.000 0.930 243 T HN 0.557 nan 8.240 nan 0.000 0.451 244 E N 2.334 122.496 120.200 -0.062 0.000 2.175 244 E HA 0.481 4.831 4.350 -0.000 0.000 0.278 244 E C -1.013 175.568 176.600 -0.031 0.000 0.969 244 E CA -0.888 55.468 56.400 -0.073 0.000 0.796 244 E CB 1.758 31.410 29.700 -0.081 0.000 1.104 244 E HN 0.215 nan 8.360 nan 0.000 0.395 245 L N 2.447 123.658 121.223 -0.021 0.000 2.376 245 L HA 0.384 4.724 4.340 -0.000 0.000 0.275 245 L C -1.072 175.795 176.870 -0.005 0.000 0.987 245 L CA -0.141 54.698 54.840 -0.002 0.000 0.828 245 L CB 2.070 44.141 42.059 0.019 0.000 1.249 245 L HN 0.358 nan 8.230 nan 0.000 0.409 246 T N 5.154 119.703 114.554 -0.009 0.000 2.786 246 T HA 0.704 5.054 4.350 -0.000 0.000 0.283 246 T C -0.586 174.108 174.700 -0.011 0.000 0.992 246 T CA -0.395 61.697 62.100 -0.013 0.000 0.954 246 T CB 1.266 70.125 68.868 -0.016 0.000 0.934 246 T HN 0.589 nan 8.240 nan 0.000 0.440 247 V N 0.952 120.857 119.914 -0.015 0.000 3.040 247 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 247 V C -0.764 175.318 176.094 -0.019 0.000 1.115 247 V CA -0.965 61.327 62.300 -0.013 0.000 0.998 247 V CB 1.974 33.791 31.823 -0.009 0.000 1.042 247 V HN 0.546 nan 8.190 nan 0.000 0.433 248 V N 3.798 123.705 119.914 -0.010 0.000 2.435 248 V HA 0.590 4.709 4.120 -0.000 0.000 0.290 248 V C -0.050 176.044 176.094 0.001 0.000 1.030 248 V CA -0.352 61.944 62.300 -0.008 0.000 0.881 248 V CB 1.219 33.041 31.823 -0.002 0.000 0.983 248 V HN 0.820 nan 8.190 nan 0.000 0.445 249 L N 2.743 123.967 121.223 0.002 0.000 2.303 249 L HA 0.599 4.939 4.340 -0.000 0.000 0.266 249 L C 1.104 178.001 176.870 0.045 0.000 1.011 249 L CA -0.706 54.154 54.840 0.032 0.000 0.818 249 L CB 1.850 43.924 42.059 0.026 0.000 1.326 249 L HN 0.532 nan 8.230 nan 0.000 0.435 250 E N 0.241 120.482 120.200 0.068 0.000 2.086 250 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 250 E C 0.310 176.950 176.600 0.066 0.000 0.975 250 E CA 0.445 56.877 56.400 0.055 0.000 0.813 250 E CB 0.223 29.951 29.700 0.047 0.000 0.768 250 E HN 0.383 nan 8.360 nan 0.000 0.457 251 K N 1.218 121.683 120.400 0.109 0.000 2.469 251 K HA -0.069 4.251 4.320 -0.000 0.000 0.274 251 K C 1.088 177.746 176.600 0.096 0.000 0.983 251 K CA 0.269 56.630 56.287 0.124 0.000 0.974 251 K CB 0.610 33.253 32.500 0.239 0.000 0.913 251 K HN -0.064 nan 8.250 nan 0.000 0.493 252 Q N 0.872 120.717 119.800 0.074 0.000 2.442 252 Q HA 0.040 4.380 4.340 -0.000 0.000 0.228 252 Q C -0.283 175.739 176.000 0.037 0.000 0.902 252 Q CA 0.993 56.823 55.803 0.045 0.000 0.933 252 Q CB 0.603 29.361 28.738 0.033 0.000 1.071 252 Q HN 0.550 nan 8.270 nan 0.000 0.562 253 D N 1.123 121.552 120.400 0.047 0.000 3.088 253 D HA 0.172 4.811 4.640 -0.000 0.000 0.310 253 D C -0.524 175.800 176.300 0.040 0.000 1.351 253 D CA -0.089 53.932 54.000 0.034 0.000 0.921 253 D CB 0.884 41.702 40.800 0.031 0.000 1.045 253 D HN -0.133 nan 8.370 nan 0.000 0.504 254 V N 1.250 121.180 119.914 0.026 0.000 2.715 254 V HA 0.225 4.345 4.120 -0.000 0.000 0.299 254 V C 1.107 177.193 176.094 -0.013 0.000 1.054 254 V CA 0.063 62.366 62.300 0.005 0.000 1.077 254 V CB 1.251 33.005 31.823 -0.114 0.000 0.972 254 V HN 0.401 nan 8.190 nan 0.000 0.484 255 T N 0.619 115.175 114.554 0.004 0.000 2.924 255 T HA 0.494 4.844 4.350 -0.000 0.000 0.291 255 T C 0.871 175.575 174.700 0.006 0.000 1.045 255 T CA -0.554 61.552 62.100 0.010 0.000 1.015 255 T CB 1.664 70.552 68.868 0.035 0.000 1.103 255 T HN 0.121 nan 8.240 nan 0.000 0.496 256 V N 1.701 121.625 119.914 0.016 0.000 2.233 256 V HA -0.236 3.884 4.120 -0.000 0.000 0.252 256 V C 2.688 178.827 176.094 0.076 0.000 1.063 256 V CA 2.498 64.822 62.300 0.041 0.000 1.032 256 V CB -1.069 30.778 31.823 0.041 0.000 0.645 256 V HN 0.959 nan 8.190 nan 0.000 0.446 257 E N -0.285 119.958 120.200 0.073 0.000 2.118 257 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 257 E C 2.235 178.897 176.600 0.103 0.000 0.992 257 E CA 1.447 57.900 56.400 0.087 0.000 0.804 257 E CB -0.330 29.409 29.700 0.067 0.000 0.741 257 E HN 0.701 nan 8.360 nan 0.000 0.458 258 Q N -0.288 119.582 119.800 0.115 0.000 2.083 258 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 258 Q C 2.255 178.417 176.000 0.268 0.000 0.969 258 Q CA 1.236 57.152 55.803 0.189 0.000 0.838 258 Q CB 0.011 28.904 28.738 0.259 0.000 0.900 258 Q HN 0.151 nan 8.270 nan 0.000 0.436 259 V N 1.718 121.728 119.914 0.161 0.000 2.295 259 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 259 V C 1.779 177.956 176.094 0.139 0.000 1.049 259 V CA 1.797 64.166 62.300 0.114 0.000 1.024 259 V CB -0.602 31.190 31.823 -0.051 0.000 0.648 259 V HN 0.393 nan 8.190 nan 0.000 0.447 260 N N -0.095 118.716 118.700 0.185 0.000 2.104 260 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 260 N C 1.917 177.495 175.510 0.112 0.000 1.024 260 N CA 1.531 54.742 53.050 0.269 0.000 0.853 260 N CB -0.307 38.388 38.487 0.347 0.000 1.008 260 N HN 0.571 nan 8.380 nan 0.000 0.424 261 E N 0.408 120.644 120.200 0.060 0.000 2.072 261 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 261 E C 1.737 178.286 176.600 -0.085 0.000 0.985 261 E CA 0.821 57.196 56.400 -0.043 0.000 0.801 261 E CB 0.020 29.719 29.700 -0.001 0.000 0.750 261 E HN 0.314 nan 8.360 nan 0.000 0.452 262 A N 1.001 123.819 122.820 -0.003 0.000 1.933 262 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 262 A C 2.126 179.672 177.584 -0.063 0.000 1.175 262 A CA 1.381 53.411 52.037 -0.012 0.000 0.628 262 A CB -0.330 18.732 19.000 0.102 0.000 0.814 262 A HN 0.212 nan 8.150 nan 0.000 0.444 263 M N -0.401 119.112 119.600 -0.145 0.000 2.099 263 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 263 M C 2.121 178.243 176.300 -0.297 0.000 1.067 263 M CA 1.889 57.040 55.300 -0.247 0.000 1.124 263 M CB -1.234 30.839 32.600 -0.880 0.000 1.353 263 M HN 0.535 nan 8.290 nan 0.000 0.410 264 K N 0.751 120.845 120.400 -0.510 0.000 2.074 264 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 264 K C 1.568 177.954 176.600 -0.356 0.000 1.048 264 K CA 1.817 57.648 56.287 -0.760 0.000 0.926 264 K CB -0.167 31.684 32.500 -1.081 0.000 0.713 264 K HN 0.466 nan 8.250 nan 0.000 0.444 265 N N -0.350 118.216 118.700 -0.223 0.000 2.289 265 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 265 N C 1.246 176.722 175.510 -0.058 0.000 1.016 265 N CA 0.671 53.648 53.050 -0.122 0.000 0.872 265 N CB -0.014 38.418 38.487 -0.092 0.000 0.973 265 N HN 0.216 nan 8.380 nan 0.000 0.433 266 A N 0.919 123.734 122.820 -0.009 0.000 2.307 266 A HA 0.094 4.413 4.320 -0.000 0.000 0.218 266 A C 0.877 178.569 177.584 0.181 0.000 1.228 266 A CA -0.314 51.786 52.037 0.105 0.000 0.857 266 A CB -0.128 18.984 19.000 0.186 0.000 0.897 266 A HN 0.274 nan 8.150 nan 0.000 0.495 267 S N 1.045 116.761 115.700 0.028 0.000 2.585 267 S HA 0.474 4.944 4.470 -0.000 0.000 0.273 267 S C -0.040 174.618 174.600 0.096 0.000 1.339 267 S CA 0.150 58.352 58.200 0.003 0.000 1.028 267 S CB 0.673 63.774 63.200 -0.165 0.000 0.906 267 S HN 0.759 nan 8.310 nan 0.000 0.528 268 N N 0.189 118.991 118.700 0.169 0.000 3.517 268 N HA 0.170 4.910 4.740 -0.000 0.000 0.329 268 N C 0.113 175.802 175.510 0.299 0.000 1.569 268 N CA -0.404 52.764 53.050 0.197 0.000 0.852 268 N CB -0.247 38.351 38.487 0.184 0.000 1.955 268 N HN 0.549 nan 8.380 nan 0.000 0.555 269 E N -0.282 120.075 120.200 0.262 0.000 2.153 269 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 269 E C 0.692 177.496 176.600 0.340 0.000 0.988 269 E CA 1.770 58.319 56.400 0.249 0.000 0.811 269 E CB -0.245 29.543 29.700 0.147 0.000 0.746 269 E HN 0.449 nan 8.360 nan 0.000 0.466 270 S N -0.251 115.670 115.700 0.367 0.000 2.475 270 S HA 0.097 4.567 4.470 -0.000 0.000 0.224 270 S C -0.030 174.867 174.600 0.494 0.000 1.042 270 S CA -0.159 58.273 58.200 0.385 0.000 0.935 270 S CB 0.168 63.562 63.200 0.323 0.000 0.801 270 S HN 0.201 nan 8.310 nan 0.000 0.509 271 F N 2.997 123.081 119.950 0.224 0.000 2.366 271 F HA 0.672 5.199 4.527 -0.000 0.000 0.366 271 F C 0.409 176.194 175.800 -0.025 0.000 1.096 271 F CA -1.858 56.211 58.000 0.115 0.000 1.060 271 F CB 0.206 39.255 39.000 0.082 0.000 1.282 271 F HN 0.031 nan 8.300 nan 0.000 0.450 272 G N 3.892 112.413 108.800 -0.464 0.000 2.528 272 G HA2 0.311 4.271 3.960 -0.000 0.000 0.289 272 G HA3 0.311 4.271 3.960 -0.000 0.000 0.289 272 G C -2.205 172.357 174.900 -0.563 0.000 1.192 272 G CA -0.329 44.162 45.100 -1.015 0.000 0.921 272 G HN 0.610 nan 8.290 nan 0.000 0.512 273 Y N -0.498 119.511 120.300 -0.485 0.000 2.406 273 Y HA 0.605 5.155 4.550 0.000 0.000 0.340 273 Y C -0.263 175.565 175.900 -0.119 0.000 0.975 273 Y CA -0.723 57.230 58.100 -0.246 0.000 1.056 273 Y CB 2.491 40.819 38.460 -0.219 0.000 1.210 273 Y HN 0.720 nan 8.280 nan 0.000 0.448 274 T N 3.989 118.228 114.554 -0.526 0.000 2.906 274 T HA 0.358 4.708 4.350 -0.000 0.000 0.295 274 T C -0.348 174.054 174.700 -0.496 0.000 1.061 274 T CA -0.465 61.411 62.100 -0.373 0.000 1.000 274 T CB 1.554 70.317 68.868 -0.176 0.000 1.103 274 T HN 0.863 nan 8.240 nan 0.000 0.486 275 E N 1.352 121.401 120.200 -0.252 0.000 2.538 275 E HA 0.175 4.525 4.350 -0.000 0.000 0.207 275 E C -0.698 175.854 176.600 -0.080 0.000 1.002 275 E CA -0.318 55.991 56.400 -0.153 0.000 0.952 275 E CB 0.528 30.200 29.700 -0.046 0.000 1.031 275 E HN 0.516 nan 8.360 nan 0.000 0.476 276 D N 1.485 121.837 120.400 -0.080 0.000 2.264 276 D HA 0.070 4.710 4.640 -0.000 0.000 0.249 276 D C -0.097 176.174 176.300 -0.048 0.000 1.070 276 D CA -0.054 53.913 54.000 -0.055 0.000 0.912 276 D CB 1.009 41.773 40.800 -0.060 0.000 1.193 276 D HN -0.020 nan 8.370 nan 0.000 0.427 277 E N 1.437 121.617 120.200 -0.033 0.000 1.972 277 E HA 0.158 4.508 4.350 -0.000 0.000 0.292 277 E C 0.214 176.792 176.600 -0.036 0.000 1.193 277 E CA -0.162 56.231 56.400 -0.012 0.000 1.228 277 E CB -0.182 29.516 29.700 -0.004 0.000 1.167 277 E HN 0.401 nan 8.360 nan 0.000 0.479 278 I N -1.348 119.176 120.570 -0.077 0.000 2.934 278 I HA 0.528 4.697 4.170 -0.000 0.000 0.315 278 I C 0.313 176.270 176.117 -0.266 0.000 0.997 278 I CA -1.031 60.138 61.300 -0.219 0.000 1.184 278 I CB 0.984 38.749 38.000 -0.392 0.000 1.400 278 I HN -0.041 nan 8.210 nan 0.000 0.549 279 V N -0.109 119.555 119.914 -0.417 0.000 3.156 279 V HA 0.476 4.596 4.120 -0.000 0.000 0.311 279 V C 1.116 176.778 176.094 -0.719 0.000 1.208 279 V CA 0.057 62.116 62.300 -0.401 0.000 1.063 279 V CB 0.933 32.684 31.823 -0.120 0.000 1.098 279 V HN 1.026 nan 8.190 nan 0.000 0.452 280 S N 0.853 116.304 115.700 -0.416 0.000 2.353 280 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 280 S C 2.030 176.472 174.600 -0.263 0.000 1.035 280 S CA 2.209 60.236 58.200 -0.288 0.000 1.025 280 S CB -1.306 61.944 63.200 0.082 0.000 0.902 280 S HN 2.000 nan 8.310 nan 0.000 0.440 281 S N 2.208 117.800 115.700 -0.179 0.000 2.440 281 S HA -0.173 4.297 4.470 -0.000 0.000 0.240 281 S C 1.243 175.743 174.600 -0.168 0.000 1.014 281 S CA 1.329 59.446 58.200 -0.139 0.000 0.980 281 S CB -0.863 62.281 63.200 -0.095 0.000 0.775 281 S HN 0.553 nan 8.310 nan 0.000 0.499 282 D N 1.309 121.559 120.400 -0.251 0.000 2.371 282 D HA 0.007 4.647 4.640 -0.000 0.000 0.221 282 D C 1.753 177.922 176.300 -0.218 0.000 0.986 282 D CA 1.141 54.998 54.000 -0.238 0.000 0.899 282 D CB 0.253 40.875 40.800 -0.298 0.000 0.902 282 D HN 0.657 nan 8.370 nan 0.000 0.530 283 V N -2.953 116.827 119.914 -0.223 0.000 3.556 283 V HA 0.170 4.290 4.120 -0.000 0.000 0.287 283 V C 0.771 176.831 176.094 -0.056 0.000 1.422 283 V CA -0.376 61.851 62.300 -0.122 0.000 1.038 283 V CB 0.097 31.858 31.823 -0.104 0.000 0.850 283 V HN -0.237 nan 8.190 nan 0.000 0.437 284 V N 3.322 123.190 119.914 -0.078 0.000 2.584 284 V HA 0.427 4.547 4.120 -0.000 0.000 0.303 284 V C 1.788 177.862 176.094 -0.033 0.000 1.035 284 V CA 1.704 63.972 62.300 -0.053 0.000 1.172 284 V CB -0.365 31.422 31.823 -0.060 0.000 0.896 284 V HN 1.054 nan 8.190 nan 0.000 0.486 285 G N 3.853 112.644 108.800 -0.015 0.000 2.179 285 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 285 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 285 G C 0.189 175.083 174.900 -0.010 0.000 0.977 285 G CA 0.382 45.476 45.100 -0.010 0.000 0.641 285 G HN 0.967 nan 8.290 nan 0.000 0.533 286 M N 0.057 119.660 119.600 0.006 0.000 2.202 286 M HA 0.641 5.121 4.480 -0.000 0.000 0.316 286 M C 1.285 177.584 176.300 -0.001 0.000 1.138 286 M CA 0.915 56.218 55.300 0.005 0.000 1.151 286 M CB 0.986 33.633 32.600 0.078 0.000 1.422 286 M HN 0.438 nan 8.290 nan 0.000 0.471 287 T N -2.205 112.291 114.554 -0.097 0.000 3.084 287 T HA 0.300 4.650 4.350 -0.000 0.000 0.270 287 T C -0.172 174.476 174.700 -0.086 0.000 1.008 287 T CA -0.414 61.627 62.100 -0.099 0.000 0.900 287 T CB -0.616 68.159 68.868 -0.154 0.000 1.084 287 T HN 0.649 nan 8.240 nan 0.000 0.538 288 Y N 1.279 121.635 120.300 0.092 0.000 2.411 288 Y HA 0.451 5.001 4.550 -0.000 0.000 0.333 288 Y C 1.966 177.965 175.900 0.165 0.000 1.186 288 Y CA -0.244 57.938 58.100 0.137 0.000 1.381 288 Y CB 0.718 39.276 38.460 0.163 0.000 1.273 288 Y HN 0.200 nan 8.280 nan 0.000 0.546 289 G N 0.831 109.837 108.800 0.344 0.000 2.484 289 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 289 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 289 G C 0.135 175.215 174.900 0.300 0.000 1.130 289 G CA 0.720 45.983 45.100 0.271 0.000 0.784 289 G HN 0.445 nan 8.290 nan 0.000 0.543 290 S N -1.181 114.754 115.700 0.391 0.000 2.562 290 S HA 0.473 4.943 4.470 -0.000 0.000 0.274 290 S C -1.972 172.882 174.600 0.423 0.000 1.160 290 S CA -0.700 57.743 58.200 0.405 0.000 0.933 290 S CB 1.355 64.783 63.200 0.380 0.000 1.100 290 S HN 0.272 nan 8.310 nan 0.000 0.468 291 L N 5.820 127.254 121.223 0.352 0.000 2.318 291 L HA 0.662 5.002 4.340 -0.000 0.000 0.277 291 L C -0.994 176.007 176.870 0.218 0.000 1.008 291 L CA -0.453 54.488 54.840 0.169 0.000 0.846 291 L CB 0.676 42.833 42.059 0.164 0.000 1.220 291 L HN 0.697 nan 8.230 nan 0.000 0.423 292 F N 4.362 124.278 119.950 -0.055 0.000 2.456 292 F HA 0.290 4.817 4.527 0.000 0.000 0.358 292 F C 0.301 176.033 175.800 -0.113 0.000 1.095 292 F CA 0.080 58.068 58.000 -0.020 0.000 1.216 292 F CB 0.551 39.495 39.000 -0.094 0.000 1.125 292 F HN 0.562 nan 8.300 nan 0.000 0.549 293 D N 5.365 125.336 120.400 -0.714 0.000 2.473 293 D HA 0.306 4.946 4.640 -0.000 0.000 0.226 293 D C 0.666 176.573 176.300 -0.656 0.000 1.089 293 D CA -0.026 53.694 54.000 -0.467 0.000 0.883 293 D CB 1.417 42.136 40.800 -0.135 0.000 1.029 293 D HN 0.692 nan 8.370 nan 0.000 0.517 294 A N 2.674 125.231 122.820 -0.438 0.000 2.070 294 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 294 A C 1.997 179.516 177.584 -0.108 0.000 1.159 294 A CA 1.867 53.819 52.037 -0.143 0.000 0.656 294 A CB -0.663 18.312 19.000 -0.042 0.000 0.800 294 A HN 0.619 nan 8.150 nan 0.000 0.453 295 T N -2.638 111.838 114.554 -0.130 0.000 3.007 295 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 295 T C 1.414 176.070 174.700 -0.072 0.000 1.107 295 T CA 1.468 63.528 62.100 -0.066 0.000 1.118 295 T CB -0.268 68.578 68.868 -0.037 0.000 0.889 295 T HN 0.626 nan 8.240 nan 0.000 0.506 296 Q N 0.743 120.462 119.800 -0.135 0.000 2.282 296 Q HA 0.161 4.500 4.340 -0.000 0.000 0.206 296 Q C -0.082 175.848 176.000 -0.116 0.000 0.878 296 Q CA -0.064 55.656 55.803 -0.138 0.000 0.944 296 Q CB 0.592 29.204 28.738 -0.210 0.000 1.100 296 Q HN 0.437 nan 8.270 nan 0.000 0.509 297 T N 1.685 116.193 114.554 -0.076 0.000 2.884 297 T HA 0.298 4.647 4.350 -0.000 0.000 0.298 297 T C -0.016 174.681 174.700 -0.006 0.000 0.998 297 T CA 0.147 62.243 62.100 -0.006 0.000 1.124 297 T CB 0.907 69.830 68.868 0.092 0.000 0.931 297 T HN 0.071 nan 8.240 nan 0.000 0.531 298 R N 1.446 121.940 120.500 -0.009 0.000 2.651 298 R HA 0.611 4.951 4.340 -0.000 0.000 0.278 298 R C -1.828 174.460 176.300 -0.020 0.000 1.010 298 R CA -0.694 55.396 56.100 -0.015 0.000 0.896 298 R CB 2.314 32.600 30.300 -0.023 0.000 1.211 298 R HN 0.396 nan 8.270 nan 0.000 0.456 299 V N 3.898 123.801 119.914 -0.019 0.000 2.482 299 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 299 V C -0.569 175.514 176.094 -0.020 0.000 1.026 299 V CA -0.738 61.546 62.300 -0.027 0.000 0.856 299 V CB 1.722 33.527 31.823 -0.031 0.000 1.001 299 V HN 0.686 nan 8.190 nan 0.000 0.424 300 M N 5.145 124.733 119.600 -0.021 0.000 2.113 300 M HA 0.576 5.056 4.480 -0.000 0.000 0.352 300 M C -0.322 175.969 176.300 -0.014 0.000 1.170 300 M CA 0.502 55.793 55.300 -0.015 0.000 1.053 300 M CB 1.176 33.767 32.600 -0.015 0.000 1.601 300 M HN 0.543 nan 8.290 nan 0.000 0.459 301 S N 4.275 119.969 115.700 -0.010 0.000 2.552 301 S HA 0.773 5.242 4.470 -0.000 0.000 0.314 301 S C -1.156 173.442 174.600 -0.004 0.000 1.099 301 S CA -0.847 57.349 58.200 -0.007 0.000 1.070 301 S CB 1.372 64.569 63.200 -0.005 0.000 0.998 301 S HN 0.557 nan 8.310 nan 0.000 0.474 302 V N 2.983 122.894 119.914 -0.004 0.000 2.443 302 V HA 0.734 4.854 4.120 -0.000 0.000 0.293 302 V C 1.030 177.123 176.094 -0.001 0.000 1.021 302 V CA 0.089 62.388 62.300 -0.002 0.000 0.848 302 V CB 0.562 32.383 31.823 -0.003 0.000 0.998 302 V HN 1.197 nan 8.190 nan 0.000 0.424 303 G N 4.837 113.637 108.800 0.000 0.000 2.651 303 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.315 303 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.315 303 G C 0.413 175.314 174.900 0.002 0.000 1.258 303 G CA 0.803 45.904 45.100 0.002 0.000 1.002 303 G HN 0.666 nan 8.290 nan 0.000 0.551 304 D N 1.922 122.324 120.400 0.003 0.000 2.328 304 D HA 0.118 4.758 4.640 -0.000 0.000 0.226 304 D C 1.202 177.504 176.300 0.003 0.000 1.066 304 D CA 0.437 54.440 54.000 0.005 0.000 0.861 304 D CB 0.068 40.872 40.800 0.006 0.000 0.912 304 D HN 0.403 nan 8.370 nan 0.000 0.521 305 R N 0.950 121.451 120.500 0.001 0.000 2.295 305 R HA 0.436 4.776 4.340 -0.000 0.000 0.324 305 R C 0.005 176.302 176.300 -0.005 0.000 0.968 305 R CA -0.389 55.710 56.100 -0.001 0.000 0.837 305 R CB 1.625 31.924 30.300 -0.001 0.000 1.133 305 R HN -0.023 nan 8.270 nan 0.000 0.450 306 Q N 2.760 122.555 119.800 -0.009 0.000 2.365 306 Q HA 0.478 4.818 4.340 -0.000 0.000 0.269 306 Q C -0.865 175.122 176.000 -0.021 0.000 1.061 306 Q CA -0.783 55.010 55.803 -0.017 0.000 0.816 306 Q CB 2.757 31.481 28.738 -0.023 0.000 1.325 306 Q HN 0.362 nan 8.270 nan 0.000 0.446 307 L N 1.833 123.042 121.223 -0.024 0.000 2.329 307 L HA 0.635 4.974 4.340 -0.000 0.000 0.279 307 L C -0.819 176.028 176.870 -0.038 0.000 1.014 307 L CA -1.052 53.772 54.840 -0.027 0.000 0.814 307 L CB 1.849 43.896 42.059 -0.021 0.000 1.257 307 L HN 0.306 nan 8.230 nan 0.000 0.424 308 V N 3.232 123.118 119.914 -0.048 0.000 2.448 308 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 308 V C -0.237 175.835 176.094 -0.037 0.000 1.025 308 V CA -0.728 61.536 62.300 -0.060 0.000 0.859 308 V CB 1.835 33.589 31.823 -0.116 0.000 0.988 308 V HN 0.637 nan 8.190 nan 0.000 0.431 309 K N 4.181 124.565 120.400 -0.027 0.000 2.259 309 K HA 0.870 5.190 4.320 -0.000 0.000 0.252 309 K C -1.144 175.453 176.600 -0.004 0.000 0.936 309 K CA -0.484 55.792 56.287 -0.019 0.000 0.810 309 K CB 2.267 34.748 32.500 -0.031 0.000 1.143 309 K HN 0.620 nan 8.250 nan 0.000 0.427 310 V N -1.157 118.762 119.914 0.007 0.000 3.181 310 V HA 0.976 5.096 4.120 -0.000 0.000 0.308 310 V C -1.484 174.559 176.094 -0.084 0.000 1.214 310 V CA -0.937 61.371 62.300 0.014 0.000 1.053 310 V CB 1.546 33.531 31.823 0.270 0.000 1.069 310 V HN 0.924 nan 8.190 nan 0.000 0.441 311 A N 0.809 123.479 122.820 -0.250 0.000 2.547 311 A HA 1.044 5.364 4.320 -0.000 0.000 0.297 311 A C -0.504 176.854 177.584 -0.377 0.000 1.056 311 A CA -0.180 51.680 52.037 -0.294 0.000 0.688 311 A CB 1.609 20.383 19.000 -0.377 0.000 1.282 311 A HN 2.594 nan 8.150 nan 0.000 0.400 312 A N 0.980 123.679 122.820 -0.202 0.000 2.398 312 A HA 0.708 5.028 4.320 -0.000 0.000 0.301 312 A C -1.258 176.340 177.584 0.023 0.000 1.041 312 A CA -0.440 51.582 52.037 -0.025 0.000 0.711 312 A CB 0.556 19.700 19.000 0.240 0.000 1.240 312 A HN 0.870 nan 8.150 nan 0.000 0.420 313 W N 1.060 122.440 121.300 0.134 0.000 2.237 313 W HA 0.582 5.242 4.660 -0.000 0.000 0.335 313 W C -0.204 176.522 176.519 0.344 0.000 1.230 313 W CA 0.602 58.047 57.345 0.167 0.000 1.253 313 W CB 0.844 30.334 29.460 0.049 0.000 1.129 313 W HN 0.691 nan 8.180 nan 0.000 0.590 314 Y N -0.653 119.830 120.300 0.306 0.000 2.480 314 Y HA 0.277 4.827 4.550 0.000 0.000 0.329 314 Y C -1.174 174.809 175.900 0.138 0.000 1.127 314 Y CA -2.415 55.808 58.100 0.206 0.000 1.037 314 Y CB 0.498 39.053 38.460 0.160 0.000 1.320 314 Y HN 0.321 nan 8.280 nan 0.000 0.446 315 D N 2.828 123.314 120.400 0.143 0.000 2.374 315 D HA 0.081 4.721 4.640 -0.000 0.000 0.240 315 D C 0.718 177.060 176.300 0.070 0.000 1.229 315 D CA 0.228 54.237 54.000 0.015 0.000 0.895 315 D CB 0.244 41.069 40.800 0.042 0.000 1.046 315 D HN 0.822 nan 8.370 nan 0.000 0.498 316 N N 2.959 121.598 118.700 -0.102 0.000 2.247 316 N HA -0.274 4.466 4.740 -0.000 0.000 0.189 316 N C 0.956 176.547 175.510 0.134 0.000 1.009 316 N CA 1.351 54.430 53.050 0.048 0.000 0.872 316 N CB 0.030 38.407 38.487 -0.183 0.000 0.980 316 N HN 0.521 nan 8.380 nan 0.000 0.436 317 E N -0.249 119.996 120.200 0.075 0.000 2.021 317 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 317 E C 1.812 178.496 176.600 0.139 0.000 0.971 317 E CA 1.037 57.498 56.400 0.101 0.000 0.825 317 E CB -0.166 29.558 29.700 0.040 0.000 0.788 317 E HN 0.235 nan 8.360 nan 0.000 0.460 318 M N 0.983 120.638 119.600 0.091 0.000 2.200 318 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 318 M C 2.113 178.473 176.300 0.101 0.000 1.066 318 M CA 1.399 56.745 55.300 0.077 0.000 1.127 318 M CB -0.003 32.620 32.600 0.038 0.000 1.379 318 M HN -0.087 nan 8.290 nan 0.000 0.420 319 S N -0.691 115.102 115.700 0.155 0.000 2.356 319 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 319 S C 1.778 176.494 174.600 0.193 0.000 1.032 319 S CA 1.515 59.831 58.200 0.193 0.000 1.005 319 S CB -0.731 62.645 63.200 0.293 0.000 0.867 319 S HN 0.655 nan 8.310 nan 0.000 0.449 320 Y N 2.587 122.967 120.300 0.132 0.000 2.145 320 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 320 Y C 2.598 178.540 175.900 0.070 0.000 1.145 320 Y CA 1.832 59.998 58.100 0.109 0.000 1.148 320 Y CB -1.031 37.503 38.460 0.124 0.000 0.981 320 Y HN 0.183 nan 8.280 nan 0.000 0.507 321 T N 0.710 115.297 114.554 0.054 0.000 2.684 321 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 321 T C 2.141 176.771 174.700 -0.116 0.000 1.036 321 T CA 1.702 63.776 62.100 -0.043 0.000 1.148 321 T CB -0.928 67.965 68.868 0.043 0.000 0.863 321 T HN 0.490 nan 8.240 nan 0.000 0.436 322 A N 1.627 124.404 122.820 -0.070 0.000 1.917 322 A HA -0.202 4.117 4.320 -0.000 0.000 0.219 322 A C 2.397 179.881 177.584 -0.165 0.000 1.182 322 A CA 1.443 53.419 52.037 -0.102 0.000 0.633 322 A CB -0.605 18.357 19.000 -0.063 0.000 0.819 322 A HN 0.400 nan 8.150 nan 0.000 0.448 323 Q N -1.003 118.705 119.800 -0.152 0.000 2.050 323 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 323 Q C 2.170 178.009 176.000 -0.269 0.000 0.980 323 Q CA 1.486 57.184 55.803 -0.176 0.000 0.840 323 Q CB -0.715 27.968 28.738 -0.092 0.000 0.898 323 Q HN 0.581 nan 8.270 nan 0.000 0.424 324 L N 0.386 121.369 121.223 -0.400 0.000 2.013 324 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 324 L C 2.307 179.050 176.870 -0.211 0.000 1.073 324 L CA 1.479 56.112 54.840 -0.345 0.000 0.753 324 L CB -0.620 41.184 42.059 -0.425 0.000 0.890 324 L HN -0.025 nan 8.230 nan 0.000 0.432 325 V N -0.588 119.204 119.914 -0.204 0.000 2.515 325 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 325 V C 2.638 178.584 176.094 -0.247 0.000 1.058 325 V CA 1.696 63.891 62.300 -0.175 0.000 1.064 325 V CB -0.637 31.100 31.823 -0.143 0.000 0.675 325 V HN 0.440 nan 8.190 nan 0.000 0.461 326 R N -0.352 119.913 120.500 -0.391 0.000 2.075 326 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 326 R C 2.416 178.346 176.300 -0.617 0.000 1.126 326 R CA 1.870 57.536 56.100 -0.724 0.000 0.963 326 R CB -0.671 28.830 30.300 -1.331 0.000 0.858 326 R HN 0.454 nan 8.270 nan 0.000 0.435 327 T N 1.881 116.247 114.554 -0.313 0.000 2.746 327 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 327 T C 1.724 176.458 174.700 0.057 0.000 1.039 327 T CA 1.085 63.211 62.100 0.043 0.000 1.142 327 T CB -0.228 68.700 68.868 0.101 0.000 0.866 327 T HN 0.092 nan 8.240 nan 0.000 0.444 328 L N 1.832 123.035 121.223 -0.034 0.000 1.990 328 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 328 L C 2.617 179.477 176.870 -0.016 0.000 1.072 328 L CA 2.274 57.099 54.840 -0.026 0.000 0.755 328 L CB -1.178 40.844 42.059 -0.061 0.000 0.889 328 L HN 0.223 nan 8.230 nan 0.000 0.432 329 A N -1.478 121.311 122.820 -0.052 0.000 1.883 329 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 329 A C 2.343 179.949 177.584 0.036 0.000 1.186 329 A CA 2.089 54.105 52.037 -0.035 0.000 0.624 329 A CB -1.380 17.574 19.000 -0.076 0.000 0.822 329 A HN 0.689 nan 8.150 nan 0.000 0.444 330 Y N -0.400 119.887 120.300 -0.021 0.000 2.181 330 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 330 Y C 2.075 178.014 175.900 0.066 0.000 1.146 330 Y CA 1.793 59.937 58.100 0.072 0.000 1.164 330 Y CB -0.246 38.339 38.460 0.208 0.000 0.982 330 Y HN 0.263 nan 8.280 nan 0.000 0.515 331 L N 0.281 121.593 121.223 0.148 0.000 2.056 331 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 331 L C 2.407 179.258 176.870 -0.032 0.000 1.078 331 L CA 2.076 56.951 54.840 0.059 0.000 0.749 331 L CB -1.126 40.989 42.059 0.092 0.000 0.901 331 L HN 0.227 nan 8.230 nan 0.000 0.433 332 A N -0.974 121.826 122.820 -0.033 0.000 1.930 332 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 332 A C 2.018 179.558 177.584 -0.073 0.000 1.175 332 A CA 1.531 53.537 52.037 -0.051 0.000 0.627 332 A CB -0.563 18.408 19.000 -0.050 0.000 0.815 332 A HN 0.551 nan 8.150 nan 0.000 0.443 333 E N -0.498 119.640 120.200 -0.103 0.000 2.416 333 E HA 0.240 4.590 4.350 -0.000 0.000 0.189 333 E C -0.105 176.406 176.600 -0.149 0.000 1.091 333 E CA -0.239 56.092 56.400 -0.116 0.000 0.889 333 E CB -0.123 29.514 29.700 -0.106 0.000 1.015 333 E HN 0.580 nan 8.360 nan 0.000 0.479 334 L N 0.000 121.134 121.223 -0.149 0.000 2.949 334 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 334 L CA 0.000 54.760 54.840 -0.133 0.000 0.813 334 L CB 0.000 41.965 42.059 -0.157 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502