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_O 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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 A N 1.970 124.774 122.820 -0.027 0.000 2.540 2 A HA 0.433 4.752 4.320 -0.001 0.000 0.239 2 A C -0.007 177.553 177.584 -0.039 0.000 1.061 2 A CA -0.124 51.893 52.037 -0.034 0.000 0.758 2 A CB -0.120 18.858 19.000 -0.036 0.000 0.991 2 A HN 0.280 nan 8.150 nan 0.000 0.502 3 V N 3.671 123.558 119.914 -0.046 0.000 2.585 3 V HA 0.038 4.158 4.120 -0.001 0.000 0.296 3 V C 0.660 176.716 176.094 -0.062 0.000 1.035 3 V CA 0.401 62.669 62.300 -0.053 0.000 1.084 3 V CB 0.501 32.290 31.823 -0.056 0.000 0.953 3 V HN 0.824 nan 8.190 nan 0.000 0.483 4 K N 4.197 124.556 120.400 -0.068 0.000 2.262 4 K HA 0.543 4.862 4.320 -0.001 0.000 0.282 4 K C -0.868 175.660 176.600 -0.120 0.000 1.066 4 K CA -0.351 55.888 56.287 -0.080 0.000 0.901 4 K CB 1.484 33.942 32.500 -0.070 0.000 1.089 4 K HN 0.467 nan 8.250 nan 0.000 0.476 5 V N 2.219 122.062 119.914 -0.120 0.000 2.513 5 V HA 0.581 4.701 4.120 -0.001 0.000 0.299 5 V C -0.275 175.705 176.094 -0.190 0.000 1.035 5 V CA -0.930 61.279 62.300 -0.151 0.000 0.889 5 V CB 1.638 33.404 31.823 -0.096 0.000 0.988 5 V HN 0.870 nan 8.190 nan 0.000 0.440 6 A N 5.176 127.797 122.820 -0.333 0.000 2.337 6 A HA 0.874 5.193 4.320 -0.001 0.000 0.329 6 A C -0.754 176.707 177.584 -0.205 0.000 1.146 6 A CA -0.582 51.228 52.037 -0.378 0.000 0.800 6 A CB 0.788 19.189 19.000 -0.998 0.000 1.220 6 A HN 0.769 nan 8.150 nan 0.000 0.472 7 I N 2.267 122.839 120.570 0.004 0.000 2.312 7 I HA 0.183 4.353 4.170 -0.001 0.000 0.290 7 I C -0.206 176.024 176.117 0.187 0.000 1.008 7 I CA -0.458 60.916 61.300 0.124 0.000 1.226 7 I CB 1.406 39.587 38.000 0.301 0.000 1.371 7 I HN 0.634 nan 8.210 nan 0.000 0.468 8 N N 4.998 123.789 118.700 0.152 0.000 2.439 8 N HA 0.535 5.275 4.740 -0.001 0.000 0.249 8 N C -0.168 175.502 175.510 0.266 0.000 1.003 8 N CA 0.254 53.453 53.050 0.248 0.000 0.942 8 N CB 1.095 39.719 38.487 0.228 0.000 1.115 8 N HN 0.822 nan 8.380 nan 0.000 0.505 9 G N 3.044 112.025 108.800 0.302 0.000 2.860 9 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.547 9 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.547 9 G C -0.575 174.524 174.900 0.332 0.000 1.103 9 G CA -0.794 44.486 45.100 0.299 0.000 1.126 9 G HN 0.500 nan 8.290 nan 0.000 0.490 10 F N 3.449 123.479 119.950 0.133 0.000 2.833 10 F HA 0.492 5.018 4.527 -0.001 0.000 0.327 10 F C 1.276 177.121 175.800 0.075 0.000 1.184 10 F CA 0.037 58.095 58.000 0.096 0.000 1.328 10 F CB -0.179 38.864 39.000 0.072 0.000 1.440 10 F HN 0.593 nan 8.300 nan 0.000 0.569 11 G N 0.945 109.784 108.800 0.065 0.000 2.630 11 G HA2 0.144 4.103 3.960 -0.001 0.000 0.223 11 G HA3 0.144 4.103 3.960 -0.001 0.000 0.223 11 G C 1.136 176.005 174.900 -0.051 0.000 1.434 11 G CA -0.409 44.709 45.100 0.031 0.000 1.057 11 G HN 0.146 nan 8.290 nan 0.000 0.570 12 R N -0.681 119.819 120.500 -0.000 0.000 2.070 12 R HA -0.058 4.282 4.340 -0.001 0.000 0.233 12 R C 2.424 178.727 176.300 0.005 0.000 1.137 12 R CA 0.914 57.008 56.100 -0.010 0.000 0.945 12 R CB -0.923 29.389 30.300 0.019 0.000 0.845 12 R HN 0.387 nan 8.270 nan 0.000 0.430 13 I N 0.372 120.977 120.570 0.058 0.000 2.315 13 I HA -0.101 4.069 4.170 -0.001 0.000 0.248 13 I C 2.451 178.615 176.117 0.078 0.000 1.117 13 I CA 1.419 62.784 61.300 0.108 0.000 1.404 13 I CB -1.838 36.273 38.000 0.184 0.000 1.071 13 I HN 0.226 nan 8.210 nan 0.000 0.419 14 G N 1.107 109.938 108.800 0.052 0.000 2.404 14 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.215 14 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.215 14 G C 1.875 176.715 174.900 -0.101 0.000 1.174 14 G CA 0.253 45.390 45.100 0.062 0.000 0.780 14 G HN 0.316 nan 8.290 nan 0.000 0.537 15 R N -0.163 120.085 120.500 -0.420 0.000 2.092 15 R HA 0.140 4.480 4.340 -0.001 0.000 0.231 15 R C 2.561 178.777 176.300 -0.141 0.000 1.119 15 R CA 0.657 56.383 56.100 -0.624 0.000 0.970 15 R CB -0.425 29.423 30.300 -0.753 0.000 0.864 15 R HN 0.328 nan 8.270 nan 0.000 0.440 16 L N 0.168 121.358 121.223 -0.055 0.000 2.156 16 L HA -0.020 4.320 4.340 -0.001 0.000 0.208 16 L C 2.636 179.546 176.870 0.067 0.000 1.095 16 L CA 0.729 55.586 54.840 0.027 0.000 0.770 16 L CB -0.522 41.555 42.059 0.030 0.000 0.914 16 L HN 0.200 nan 8.230 nan 0.000 0.439 17 A N 0.150 123.016 122.820 0.077 0.000 1.902 17 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 17 A C 2.163 179.814 177.584 0.111 0.000 1.181 17 A CA 1.305 53.389 52.037 0.079 0.000 0.623 17 A CB -0.789 18.267 19.000 0.092 0.000 0.818 17 A HN 0.366 nan 8.150 nan 0.000 0.443 18 F N 0.746 120.725 119.950 0.048 0.000 2.091 18 F HA -0.249 4.277 4.527 -0.002 0.000 0.299 18 F C 2.497 178.348 175.800 0.085 0.000 1.103 18 F CA 2.212 60.272 58.000 0.099 0.000 1.228 18 F CB -0.161 38.953 39.000 0.189 0.000 0.984 18 F HN 0.130 nan 8.300 nan 0.000 0.477 19 R N -0.419 120.238 120.500 0.261 0.000 2.081 19 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 19 R C 2.330 178.681 176.300 0.084 0.000 1.131 19 R CA 1.218 57.471 56.100 0.254 0.000 0.960 19 R CB -0.383 30.076 30.300 0.264 0.000 0.856 19 R HN 0.144 nan 8.270 nan 0.000 0.436 20 R N 0.830 121.347 120.500 0.028 0.000 2.092 20 R HA -0.025 4.314 4.340 -0.001 0.000 0.231 20 R C 2.177 178.435 176.300 -0.069 0.000 1.119 20 R CA 1.147 57.232 56.100 -0.024 0.000 0.970 20 R CB -0.510 29.768 30.300 -0.038 0.000 0.864 20 R HN 0.285 nan 8.270 nan 0.000 0.440 21 I N 1.259 121.765 120.570 -0.106 0.000 2.361 21 I HA -0.262 3.907 4.170 -0.001 0.000 0.251 21 I C 2.129 178.147 176.117 -0.166 0.000 1.133 21 I CA 0.934 62.143 61.300 -0.151 0.000 1.413 21 I CB -0.160 37.727 38.000 -0.189 0.000 1.073 21 I HN 0.041 nan 8.210 nan 0.000 0.424 22 Q N 0.705 120.397 119.800 -0.179 0.000 2.197 22 Q HA -0.240 4.100 4.340 -0.001 0.000 0.207 22 Q C 1.476 177.434 176.000 -0.069 0.000 0.984 22 Q CA 1.487 57.224 55.803 -0.109 0.000 0.869 22 Q CB -0.412 28.328 28.738 0.004 0.000 0.906 22 Q HN 0.595 nan 8.270 nan 0.000 0.426 23 E N -0.335 119.825 120.200 -0.066 0.000 2.437 23 E HA 0.122 4.471 4.350 -0.001 0.000 0.189 23 E C -0.692 175.868 176.600 -0.066 0.000 1.054 23 E CA -0.137 56.228 56.400 -0.060 0.000 0.874 23 E CB 0.804 30.471 29.700 -0.056 0.000 1.011 23 E HN -0.099 nan 8.360 nan 0.000 0.474 24 V N 1.742 121.611 119.914 -0.074 0.000 2.445 24 V HA 0.099 4.218 4.120 -0.001 0.000 0.283 24 V C -0.166 175.888 176.094 -0.067 0.000 1.014 24 V CA -0.888 61.367 62.300 -0.074 0.000 0.852 24 V CB 1.577 33.346 31.823 -0.090 0.000 1.021 24 V HN 0.133 nan 8.190 nan 0.000 0.435 25 E N 2.830 122.998 120.200 -0.053 0.000 2.398 25 E HA 0.404 4.753 4.350 -0.001 0.000 0.263 25 E C 1.281 177.854 176.600 -0.045 0.000 1.046 25 E CA 1.085 57.457 56.400 -0.046 0.000 0.908 25 E CB 1.059 30.738 29.700 -0.035 0.000 0.963 25 E HN 1.020 nan 8.360 nan 0.000 0.431 26 G N 3.144 111.918 108.800 -0.043 0.000 2.217 26 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.246 26 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.246 26 G C -0.000 174.869 174.900 -0.051 0.000 0.990 26 G CA 0.288 45.363 45.100 -0.042 0.000 0.627 26 G HN 0.426 nan 8.290 nan 0.000 0.522 27 L N 0.264 121.449 121.223 -0.062 0.000 2.334 27 L HA 0.837 5.176 4.340 -0.001 0.000 0.276 27 L C -0.072 176.749 176.870 -0.082 0.000 1.014 27 L CA -0.804 53.992 54.840 -0.073 0.000 0.815 27 L CB 2.141 44.151 42.059 -0.083 0.000 1.268 27 L HN 0.197 nan 8.230 nan 0.000 0.428 28 E N 1.453 121.605 120.200 -0.080 0.000 2.278 28 E HA 0.367 4.717 4.350 -0.001 0.000 0.272 28 E C -1.614 174.942 176.600 -0.074 0.000 0.890 28 E CA -0.647 55.704 56.400 -0.082 0.000 0.770 28 E CB 2.711 32.377 29.700 -0.056 0.000 1.212 28 E HN 0.288 nan 8.360 nan 0.000 0.415 29 V N 5.172 125.039 119.914 -0.078 0.000 2.427 29 V HA 0.046 4.165 4.120 -0.001 0.000 0.268 29 V C 1.168 177.282 176.094 0.034 0.000 1.046 29 V CA 0.070 62.374 62.300 0.008 0.000 0.970 29 V CB 0.887 32.794 31.823 0.139 0.000 1.001 29 V HN 0.672 nan 8.190 nan 0.000 0.476 30 V N 2.181 122.094 119.914 -0.001 0.000 3.621 30 V HA 0.748 4.867 4.120 -0.001 0.000 0.263 30 V C 0.596 176.694 176.094 0.006 0.000 1.272 30 V CA 0.767 63.064 62.300 -0.004 0.000 1.080 30 V CB 0.270 32.089 31.823 -0.007 0.000 0.816 30 V HN 0.862 nan 8.190 nan 0.000 0.451 31 A N -0.639 122.197 122.820 0.026 0.000 2.587 31 A HA 0.859 5.178 4.320 -0.001 0.000 0.293 31 A C -1.339 176.301 177.584 0.094 0.000 1.087 31 A CA -0.451 51.654 52.037 0.112 0.000 0.692 31 A CB 2.347 21.590 19.000 0.404 0.000 1.291 31 A HN 0.522 nan 8.150 nan 0.000 0.407 32 V N 1.315 121.293 119.914 0.106 0.000 2.808 32 V HA 0.583 4.703 4.120 -0.001 0.000 0.308 32 V C -0.988 175.227 176.094 0.202 0.000 1.099 32 V CA -0.586 61.746 62.300 0.053 0.000 0.920 32 V CB 2.314 33.937 31.823 -0.334 0.000 1.014 32 V HN 1.034 nan 8.190 nan 0.000 0.425 33 N N 3.135 122.004 118.700 0.282 0.000 2.249 33 N HA 0.624 5.364 4.740 -0.001 0.000 0.296 33 N C -1.274 174.378 175.510 0.237 0.000 1.051 33 N CA -0.404 52.827 53.050 0.302 0.000 0.815 33 N CB 2.319 41.031 38.487 0.375 0.000 1.487 33 N HN 0.818 nan 8.380 nan 0.000 0.475 34 D N 1.747 122.259 120.400 0.187 0.000 3.057 34 D HA 0.310 4.949 4.640 -0.001 0.000 0.328 34 D C -0.627 175.746 176.300 0.122 0.000 1.317 34 D CA -0.290 53.815 54.000 0.175 0.000 0.973 34 D CB 0.866 41.785 40.800 0.198 0.000 1.424 34 D HN 0.455 nan 8.370 nan 0.000 0.569 35 L N 0.857 122.141 121.223 0.102 0.000 2.965 35 L HA 0.264 4.604 4.340 -0.001 0.000 0.254 35 L C 0.666 177.569 176.870 0.055 0.000 1.220 35 L CA 0.122 55.000 54.840 0.063 0.000 1.023 35 L CB 1.062 43.145 42.059 0.041 0.000 1.355 35 L HN 0.182 nan 8.230 nan 0.000 0.545 36 T N -1.250 113.343 114.554 0.065 0.000 2.716 36 T HA 0.373 4.722 4.350 -0.001 0.000 0.286 36 T C -1.466 173.258 174.700 0.040 0.000 1.052 36 T CA -0.569 61.562 62.100 0.051 0.000 1.024 36 T CB 1.720 70.625 68.868 0.063 0.000 1.349 36 T HN 0.266 nan 8.240 nan 0.000 0.525 37 D N 0.157 120.575 120.400 0.029 0.000 2.387 37 D HA 0.327 4.967 4.640 -0.001 0.000 0.251 37 D C 0.594 176.907 176.300 0.022 0.000 1.141 37 D CA -0.443 53.568 54.000 0.019 0.000 0.987 37 D CB 0.337 41.143 40.800 0.010 0.000 1.116 37 D HN 0.342 nan 8.370 nan 0.000 0.491 38 D N -0.408 120.004 120.400 0.020 0.000 2.144 38 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 38 D C 1.173 177.480 176.300 0.012 0.000 0.984 38 D CA 1.104 55.130 54.000 0.042 0.000 0.834 38 D CB -0.228 40.608 40.800 0.060 0.000 0.955 38 D HN 0.546 nan 8.370 nan 0.000 0.465 39 D N -0.469 119.938 120.400 0.013 0.000 2.092 39 D HA -0.165 4.474 4.640 -0.001 0.000 0.193 39 D C 1.933 178.247 176.300 0.024 0.000 0.994 39 D CA 0.947 54.955 54.000 0.013 0.000 0.828 39 D CB 0.018 40.820 40.800 0.004 0.000 0.963 39 D HN -0.044 nan 8.370 nan 0.000 0.450 40 M N -0.122 119.491 119.600 0.022 0.000 2.065 40 M HA -0.096 4.383 4.480 -0.001 0.000 0.259 40 M C 1.784 178.122 176.300 0.063 0.000 1.069 40 M CA 1.477 56.807 55.300 0.049 0.000 1.110 40 M CB -0.447 32.180 32.600 0.044 0.000 1.328 40 M HN 0.107 nan 8.290 nan 0.000 0.405 41 L N -0.550 120.683 121.223 0.016 0.000 1.989 41 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 41 L C 2.549 179.283 176.870 -0.226 0.000 1.071 41 L CA 1.467 56.295 54.840 -0.019 0.000 0.749 41 L CB -1.300 40.708 42.059 -0.085 0.000 0.890 41 L HN 0.460 nan 8.230 nan 0.000 0.431 42 A N -0.709 121.890 122.820 -0.368 0.000 1.902 42 A HA -0.307 4.013 4.320 -0.001 0.000 0.217 42 A C 2.097 179.555 177.584 -0.211 0.000 1.181 42 A CA 2.059 53.811 52.037 -0.475 0.000 0.623 42 A CB -0.903 17.927 19.000 -0.284 0.000 0.818 42 A HN 0.549 nan 8.150 nan 0.000 0.443 43 H N -0.267 118.738 119.070 -0.108 0.000 2.353 43 H HA 0.027 4.582 4.556 -0.001 0.000 0.300 43 H C 1.649 177.006 175.328 0.047 0.000 1.090 43 H CA 1.917 57.983 56.048 0.031 0.000 1.327 43 H CB -0.188 29.614 29.762 0.067 0.000 1.383 43 H HN 0.370 nan 8.280 nan 0.000 0.508 44 L N -0.222 121.029 121.223 0.048 0.000 2.376 44 L HA -0.052 4.288 4.340 -0.001 0.000 0.219 44 L C 2.128 178.909 176.870 -0.150 0.000 1.133 44 L CA 0.304 55.136 54.840 -0.013 0.000 0.816 44 L CB -0.135 41.941 42.059 0.029 0.000 0.933 44 L HN 0.321 nan 8.230 nan 0.000 0.449 45 L N -0.205 120.877 121.223 -0.234 0.000 2.068 45 L HA -0.093 4.246 4.340 -0.001 0.000 0.204 45 L C 2.408 179.085 176.870 -0.322 0.000 1.076 45 L CA 1.665 56.294 54.840 -0.352 0.000 0.753 45 L CB -0.346 41.414 42.059 -0.498 0.000 0.910 45 L HN 0.000 nan 8.230 nan 0.000 0.439 46 K N -1.063 119.121 120.400 -0.360 0.000 2.063 46 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 46 K C -0.317 175.926 176.600 -0.595 0.000 1.048 46 K CA 1.453 57.454 56.287 -0.477 0.000 0.928 46 K CB -0.278 31.754 32.500 -0.781 0.000 0.713 46 K HN 0.213 nan 8.250 nan 0.000 0.442 47 Y N 0.123 120.296 120.300 -0.211 0.000 2.364 47 Y HA 0.317 4.866 4.550 -0.001 0.000 0.340 47 Y C -0.562 175.272 175.900 -0.110 0.000 0.975 47 Y CA -1.398 56.600 58.100 -0.169 0.000 1.089 47 Y CB 1.569 39.865 38.460 -0.274 0.000 1.192 47 Y HN -0.100 nan 8.280 nan 0.000 0.454 48 D N 1.439 121.894 120.400 0.091 0.000 2.736 48 D HA 0.169 4.809 4.640 -0.001 0.000 0.243 48 D C 0.197 176.527 176.300 0.050 0.000 1.304 48 D CA -0.174 53.853 54.000 0.045 0.000 0.934 48 D CB 2.120 42.929 40.800 0.015 0.000 1.382 48 D HN 0.608 nan 8.370 nan 0.000 0.571 49 T N 2.912 117.492 114.554 0.042 0.000 2.652 49 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 49 T C 1.826 176.536 174.700 0.017 0.000 1.039 49 T CA 1.151 63.271 62.100 0.034 0.000 1.153 49 T CB 0.129 69.017 68.868 0.034 0.000 0.863 49 T HN 0.443 nan 8.240 nan 0.000 0.428 50 M N 0.465 120.066 119.600 0.001 0.000 2.447 50 M HA 0.185 4.664 4.480 -0.001 0.000 0.266 50 M C 2.010 178.303 176.300 -0.012 0.000 1.120 50 M CA 0.978 56.269 55.300 -0.016 0.000 1.166 50 M CB -0.731 31.845 32.600 -0.040 0.000 1.349 50 M HN 0.125 nan 8.290 nan 0.000 0.463 51 Q N 0.510 120.308 119.800 -0.003 0.000 2.425 51 Q HA 0.316 4.655 4.340 -0.001 0.000 0.204 51 Q C 0.716 176.721 176.000 0.009 0.000 0.933 51 Q CA 0.549 56.353 55.803 0.001 0.000 0.939 51 Q CB 0.291 29.033 28.738 0.007 0.000 1.044 51 Q HN 0.593 nan 8.270 nan 0.000 0.513 52 G N 1.548 110.358 108.800 0.017 0.000 2.730 52 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.686 52 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.686 52 G C -0.984 173.932 174.900 0.027 0.000 1.343 52 G CA -0.852 44.260 45.100 0.020 0.000 0.826 52 G HN 0.232 nan 8.290 nan 0.000 0.582 53 R N -0.603 119.909 120.500 0.019 0.000 2.570 53 R HA 0.289 4.629 4.340 -0.001 0.000 0.277 53 R C 0.714 177.009 176.300 -0.008 0.000 1.039 53 R CA -0.192 55.898 56.100 -0.017 0.000 1.065 53 R CB 0.218 30.500 30.300 -0.031 0.000 0.964 53 R HN 0.530 nan 8.270 nan 0.000 0.428 54 F N 2.090 121.946 119.950 -0.157 0.000 2.608 54 F HA -0.108 4.418 4.527 -0.001 0.000 0.380 54 F C 1.647 177.394 175.800 -0.088 0.000 1.083 54 F CA 0.828 58.764 58.000 -0.106 0.000 1.266 54 F CB 0.928 39.859 39.000 -0.115 0.000 1.076 54 F HN 0.567 nan 8.300 nan 0.000 0.574 55 T N 3.770 117.837 114.554 -0.812 0.000 2.812 55 T HA 0.107 4.456 4.350 -0.001 0.000 0.264 55 T C 1.378 175.741 174.700 -0.562 0.000 1.042 55 T CA 1.164 62.929 62.100 -0.559 0.000 1.140 55 T CB -0.821 67.795 68.868 -0.422 0.000 0.870 55 T HN 0.738 nan 8.240 nan 0.000 0.445 56 G N 0.242 108.468 108.800 -0.956 0.000 2.467 56 G HA2 0.309 4.269 3.960 -0.001 0.000 0.243 56 G HA3 0.309 4.269 3.960 -0.001 0.000 0.243 56 G C -0.453 174.465 174.900 0.031 0.000 1.521 56 G CA -0.373 44.549 45.100 -0.298 0.000 1.055 56 G HN 0.513 nan 8.290 nan 0.000 0.553 57 E N -1.347 118.980 120.200 0.212 0.000 2.256 57 E HA 0.486 4.836 4.350 -0.001 0.000 0.268 57 E C -1.612 175.114 176.600 0.210 0.000 0.877 57 E CA -0.505 55.998 56.400 0.171 0.000 0.757 57 E CB 2.329 32.087 29.700 0.096 0.000 1.183 57 E HN 0.119 nan 8.360 nan 0.000 0.418 58 V N 4.016 124.009 119.914 0.132 0.000 2.483 58 V HA 0.352 4.472 4.120 -0.001 0.000 0.297 58 V C -0.771 175.355 176.094 0.055 0.000 1.027 58 V CA -0.774 61.571 62.300 0.074 0.000 0.855 58 V CB 1.509 33.290 31.823 -0.071 0.000 0.995 58 V HN 0.680 nan 8.190 nan 0.000 0.424 59 E N 3.635 123.888 120.200 0.089 0.000 2.293 59 E HA 0.691 5.041 4.350 -0.001 0.000 0.270 59 E C -1.268 175.395 176.600 0.104 0.000 0.879 59 E CA -1.044 55.402 56.400 0.076 0.000 0.756 59 E CB 2.294 32.033 29.700 0.066 0.000 1.208 59 E HN 0.260 nan 8.360 nan 0.000 0.428 60 V N 3.059 123.021 119.914 0.080 0.000 2.485 60 V HA 0.143 4.262 4.120 -0.001 0.000 0.287 60 V C 0.603 176.734 176.094 0.062 0.000 1.022 60 V CA -0.093 62.261 62.300 0.089 0.000 1.067 60 V CB 0.074 31.931 31.823 0.057 0.000 0.967 60 V HN 0.622 nan 8.190 nan 0.000 0.479 61 V N 1.954 121.900 119.914 0.053 0.000 3.240 61 V HA 0.608 4.727 4.120 -0.001 0.000 0.306 61 V C 1.066 177.153 176.094 -0.012 0.000 1.227 61 V CA -0.475 61.833 62.300 0.014 0.000 1.047 61 V CB 1.255 33.078 31.823 -0.001 0.000 1.203 61 V HN 0.529 nan 8.190 nan 0.000 0.471 62 D N 1.512 121.897 120.400 -0.025 0.000 2.120 62 D HA -0.090 4.550 4.640 -0.001 0.000 0.191 62 D C 1.908 178.164 176.300 -0.074 0.000 0.994 62 D CA 2.630 56.606 54.000 -0.039 0.000 0.838 62 D CB -0.698 40.083 40.800 -0.032 0.000 0.976 62 D HN 0.887 nan 8.370 nan 0.000 0.447 63 G N -1.397 107.341 108.800 -0.103 0.000 2.848 63 G HA2 0.319 4.278 3.960 -0.001 0.000 0.208 63 G HA3 0.319 4.278 3.960 -0.001 0.000 0.208 63 G C 0.779 175.523 174.900 -0.260 0.000 1.152 63 G CA 1.031 46.028 45.100 -0.171 0.000 0.789 63 G HN 0.623 nan 8.290 nan 0.000 0.531 64 G N -0.446 108.235 108.800 -0.199 0.000 2.419 64 G HA2 0.399 4.358 3.960 -0.001 0.000 0.061 64 G HA3 0.399 4.358 3.960 -0.001 0.000 0.061 64 G C -0.876 173.988 174.900 -0.060 0.000 0.907 64 G CA -0.162 44.800 45.100 -0.231 0.000 1.174 64 G HN 0.758 nan 8.290 nan 0.000 0.468 65 F N -0.544 119.320 119.950 -0.143 0.000 2.645 65 F HA 0.892 5.418 4.527 -0.001 0.000 0.310 65 F C -0.587 175.171 175.800 -0.070 0.000 1.102 65 F CA -1.393 56.543 58.000 -0.106 0.000 0.952 65 F CB 1.870 40.789 39.000 -0.134 0.000 1.326 65 F HN 0.463 nan 8.300 nan 0.000 0.456 66 R N 1.995 122.596 120.500 0.169 0.000 2.295 66 R HA 0.718 5.058 4.340 -0.001 0.000 0.324 66 R C -1.928 174.495 176.300 0.205 0.000 0.968 66 R CA -0.672 55.497 56.100 0.114 0.000 0.837 66 R CB 1.770 32.115 30.300 0.074 0.000 1.133 66 R HN 0.746 nan 8.270 nan 0.000 0.450 67 V N 5.187 125.240 119.914 0.231 0.000 2.378 67 V HA 0.183 4.302 4.120 -0.001 0.000 0.288 67 V C 0.033 176.275 176.094 0.246 0.000 1.016 67 V CA -0.862 61.617 62.300 0.299 0.000 0.840 67 V CB 1.228 33.328 31.823 0.461 0.000 0.994 67 V HN 1.002 nan 8.190 nan 0.000 0.431 68 N N 4.404 123.236 118.700 0.221 0.000 2.686 68 N HA -0.247 4.493 4.740 -0.001 0.000 0.261 68 N C 1.250 176.821 175.510 0.102 0.000 1.001 68 N CA 0.567 53.706 53.050 0.149 0.000 0.764 68 N CB -0.708 37.869 38.487 0.150 0.000 0.898 68 N HN 1.347 nan 8.380 nan 0.000 0.544 69 G N -0.662 108.190 108.800 0.088 0.000 2.377 69 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.250 69 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.250 69 G C 0.198 175.129 174.900 0.052 0.000 1.039 69 G CA 0.980 46.116 45.100 0.059 0.000 0.625 69 G HN 0.491 nan 8.290 nan 0.000 0.526 70 K N 1.340 121.780 120.400 0.068 0.000 2.249 70 K HA 0.467 4.786 4.320 -0.001 0.000 0.280 70 K C 0.151 176.771 176.600 0.034 0.000 1.033 70 K CA -0.296 56.020 56.287 0.049 0.000 0.946 70 K CB 1.261 33.795 32.500 0.057 0.000 1.005 70 K HN 0.379 nan 8.250 nan 0.000 0.469 71 E N 2.299 122.494 120.200 -0.009 0.000 2.259 71 E HA 0.146 4.496 4.350 -0.001 0.000 0.281 71 E C -1.183 175.342 176.600 -0.126 0.000 1.027 71 E CA -0.576 55.783 56.400 -0.069 0.000 0.838 71 E CB 0.891 30.552 29.700 -0.066 0.000 1.066 71 E HN 0.173 nan 8.360 nan 0.000 0.401 72 V N 5.851 125.588 119.914 -0.296 0.000 2.384 72 V HA 0.232 4.351 4.120 -0.001 0.000 0.287 72 V C -0.043 175.722 176.094 -0.549 0.000 1.020 72 V CA -0.848 61.192 62.300 -0.433 0.000 0.850 72 V CB 1.410 32.786 31.823 -0.745 0.000 0.987 72 V HN 0.642 nan 8.190 nan 0.000 0.436 73 K N 2.995 123.195 120.400 -0.334 0.000 2.270 73 K HA 0.525 4.844 4.320 -0.001 0.000 0.276 73 K C 0.216 176.504 176.600 -0.521 0.000 1.023 73 K CA -0.087 55.964 56.287 -0.392 0.000 0.955 73 K CB 1.350 33.732 32.500 -0.197 0.000 0.975 73 K HN 0.811 nan 8.250 nan 0.000 0.471 74 S N 2.021 117.282 115.700 -0.731 0.000 2.542 74 S HA 0.729 5.198 4.470 -0.001 0.000 0.293 74 S C -0.877 173.226 174.600 -0.829 0.000 1.089 74 S CA -0.870 56.990 58.200 -0.566 0.000 0.961 74 S CB 0.761 63.785 63.200 -0.294 0.000 1.062 74 S HN 0.422 nan 8.310 nan 0.000 0.483 75 F N 0.296 120.243 119.950 -0.005 0.000 2.620 75 F HA 0.690 5.216 4.527 -0.001 0.000 0.320 75 F C 0.846 176.647 175.800 0.002 0.000 1.069 75 F CA -0.935 57.058 58.000 -0.011 0.000 0.953 75 F CB 2.539 41.519 39.000 -0.033 0.000 1.322 75 F HN 0.603 nan 8.300 nan 0.000 0.479 76 S N 0.771 116.583 115.700 0.186 0.000 2.558 76 S HA 0.193 4.662 4.470 -0.001 0.000 0.238 76 S C -0.977 173.666 174.600 0.073 0.000 1.183 76 S CA -0.184 58.077 58.200 0.103 0.000 1.185 76 S CB -0.440 62.797 63.200 0.061 0.000 1.003 76 S HN 0.520 nan 8.310 nan 0.000 0.478 77 E N 2.518 122.758 120.200 0.067 0.000 2.102 77 E HA 0.422 4.772 4.350 -0.001 0.000 0.263 77 E C -1.827 174.775 176.600 0.004 0.000 0.894 77 E CA -2.253 54.147 56.400 0.001 0.000 0.746 77 E CB 1.239 30.894 29.700 -0.075 0.000 1.129 77 E HN 0.109 nan 8.360 nan 0.000 0.416 78 P HA -0.035 nan 4.420 nan 0.000 0.226 78 P C -0.209 177.117 177.300 0.043 0.000 1.153 78 P CA 0.528 63.634 63.100 0.009 0.000 0.777 78 P CB 0.323 31.998 31.700 -0.041 0.000 0.794 79 D N -0.002 120.401 120.400 0.004 0.000 2.456 79 D HA 0.346 4.986 4.640 -0.001 0.000 0.219 79 D C 1.288 177.551 176.300 -0.062 0.000 1.126 79 D CA -0.540 53.469 54.000 0.015 0.000 0.890 79 D CB 0.785 41.570 40.800 -0.024 0.000 1.025 79 D HN -0.119 nan 8.370 nan 0.000 0.511 80 A N 2.958 125.742 122.820 -0.061 0.000 1.958 80 A HA -0.239 4.081 4.320 -0.001 0.000 0.221 80 A C 2.103 179.481 177.584 -0.342 0.000 1.178 80 A CA 2.157 53.992 52.037 -0.336 0.000 0.642 80 A CB -0.678 17.774 19.000 -0.913 0.000 0.816 80 A HN 0.624 nan 8.150 nan 0.000 0.453 81 S N -0.674 114.902 115.700 -0.208 0.000 2.500 81 S HA -0.085 4.384 4.470 -0.001 0.000 0.239 81 S C 1.308 175.789 174.600 -0.199 0.000 0.989 81 S CA 1.404 59.504 58.200 -0.168 0.000 0.951 81 S CB -0.253 62.898 63.200 -0.081 0.000 0.759 81 S HN 0.655 nan 8.310 nan 0.000 0.523 82 K N 0.316 120.572 120.400 -0.240 0.000 2.372 82 K HA 0.368 4.688 4.320 -0.001 0.000 0.200 82 K C -0.301 176.058 176.600 -0.401 0.000 1.022 82 K CA -0.213 55.925 56.287 -0.249 0.000 1.125 82 K CB 0.181 32.575 32.500 -0.177 0.000 0.855 82 K HN 0.364 nan 8.250 nan 0.000 0.524 83 L N 2.769 123.617 121.223 -0.626 0.000 2.417 83 L HA 0.144 4.484 4.340 -0.001 0.000 0.268 83 L C -1.638 174.672 176.870 -0.934 0.000 1.158 83 L CA -1.721 52.483 54.840 -1.059 0.000 0.819 83 L CB 0.453 41.416 42.059 -1.825 0.000 1.112 83 L HN -0.089 nan 8.230 nan 0.000 0.458 84 P HA -0.039 nan 4.420 nan 0.000 0.246 84 P C 0.564 177.844 177.300 -0.034 0.000 1.686 84 P CA 0.215 63.070 63.100 -0.408 0.000 0.867 84 P CB -0.246 31.210 31.700 -0.408 0.000 1.733 85 W N 0.733 121.950 121.300 -0.139 0.000 2.355 85 W HA -0.120 4.539 4.660 -0.002 0.000 0.309 85 W C 2.447 178.938 176.519 -0.046 0.000 1.206 85 W CA 0.255 57.555 57.345 -0.075 0.000 1.284 85 W CB -0.435 29.003 29.460 -0.038 0.000 1.145 85 W HN 0.083 nan 8.180 nan 0.000 0.502 86 K N 0.863 121.377 120.400 0.189 0.000 2.032 86 K HA -0.242 4.077 4.320 -0.001 0.000 0.209 86 K C 1.536 178.182 176.600 0.076 0.000 1.048 86 K CA 2.217 58.565 56.287 0.102 0.000 0.927 86 K CB -0.390 32.144 32.500 0.057 0.000 0.712 86 K HN -0.086 nan 8.250 nan 0.000 0.441 87 D N 0.290 120.728 120.400 0.064 0.000 2.149 87 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 87 D C 1.454 177.801 176.300 0.078 0.000 0.990 87 D CA 1.057 55.090 54.000 0.054 0.000 0.839 87 D CB 0.139 40.959 40.800 0.033 0.000 0.948 87 D HN 0.222 nan 8.370 nan 0.000 0.460 88 L N -0.248 121.047 121.223 0.121 0.000 2.592 88 L HA 0.151 4.490 4.340 -0.001 0.000 0.227 88 L C -0.003 176.908 176.870 0.068 0.000 1.127 88 L CA -0.082 54.829 54.840 0.118 0.000 0.884 88 L CB -0.102 42.073 42.059 0.194 0.000 1.065 88 L HN -0.003 nan 8.230 nan 0.000 0.457 89 N N 1.003 119.739 118.700 0.060 0.000 2.756 89 N HA -0.158 4.582 4.740 -0.001 0.000 0.248 89 N C -0.267 175.235 175.510 -0.014 0.000 1.062 89 N CA 0.579 53.644 53.050 0.025 0.000 0.696 89 N CB -1.075 37.421 38.487 0.014 0.000 0.946 89 N HN 0.146 nan 8.380 nan 0.000 0.548 90 I N 0.888 121.436 120.570 -0.036 0.000 2.517 90 I HA 0.011 4.180 4.170 -0.001 0.000 0.285 90 I C 1.644 177.685 176.117 -0.128 0.000 1.106 90 I CA 0.197 61.406 61.300 -0.151 0.000 1.402 90 I CB 0.539 38.312 38.000 -0.378 0.000 1.399 90 I HN 0.088 nan 8.210 nan 0.000 0.535 91 D N 5.271 125.597 120.400 -0.123 0.000 2.137 91 D HA 0.023 4.662 4.640 -0.001 0.000 0.202 91 D C 0.345 176.577 176.300 -0.114 0.000 0.970 91 D CA 1.371 55.315 54.000 -0.094 0.000 0.837 91 D CB 0.658 41.414 40.800 -0.073 0.000 0.981 91 D HN 0.277 nan 8.370 nan 0.000 0.475 92 V N 1.255 121.073 119.914 -0.160 0.000 2.733 92 V HA 0.231 4.350 4.120 -0.001 0.000 0.306 92 V C -0.225 175.713 176.094 -0.260 0.000 1.084 92 V CA -0.900 61.303 62.300 -0.162 0.000 0.905 92 V CB 2.830 34.592 31.823 -0.103 0.000 1.010 92 V HN -0.263 nan 8.190 nan 0.000 0.424 93 V N 5.274 125.006 119.914 -0.304 0.000 2.407 93 V HA 0.351 4.470 4.120 -0.001 0.000 0.278 93 V C 0.155 176.106 176.094 -0.239 0.000 1.037 93 V CA -0.395 61.657 62.300 -0.412 0.000 0.900 93 V CB 1.618 33.054 31.823 -0.646 0.000 0.983 93 V HN 0.675 nan 8.190 nan 0.000 0.459 94 L N 4.527 125.651 121.223 -0.165 0.000 2.363 94 L HA 0.289 4.629 4.340 -0.001 0.000 0.286 94 L C 0.481 177.339 176.870 -0.020 0.000 1.106 94 L CA -0.268 54.542 54.840 -0.050 0.000 0.859 94 L CB 0.763 42.828 42.059 0.011 0.000 1.223 94 L HN 0.676 nan 8.230 nan 0.000 0.446 95 E N 3.127 123.329 120.200 0.004 0.000 2.003 95 E HA 0.095 4.444 4.350 -0.001 0.000 0.279 95 E C -0.377 176.328 176.600 0.175 0.000 1.132 95 E CA -0.161 56.290 56.400 0.084 0.000 0.888 95 E CB 0.280 30.057 29.700 0.128 0.000 1.056 95 E HN 0.519 nan 8.360 nan 0.000 0.399 96 C N 3.174 122.595 119.300 0.202 0.000 3.098 96 C HA 0.151 4.610 4.460 -0.001 0.000 0.265 96 C C 1.678 176.814 174.990 0.243 0.000 1.572 96 C CA 0.245 59.389 59.018 0.210 0.000 1.788 96 C CB -1.105 26.750 27.740 0.191 0.000 2.982 96 C HN 0.822 nan 8.230 nan 0.000 0.532 97 T N -2.501 112.246 114.554 0.321 0.000 3.014 97 T HA 0.277 4.626 4.350 -0.001 0.000 0.263 97 T C 1.805 176.742 174.700 0.395 0.000 1.078 97 T CA 1.574 63.918 62.100 0.406 0.000 1.135 97 T CB -0.104 69.099 68.868 0.558 0.000 0.895 97 T HN 1.037 nan 8.240 nan 0.000 0.480 98 G N 0.514 109.474 108.800 0.267 0.000 2.175 98 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.244 98 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.244 98 G C 0.376 175.188 174.900 -0.148 0.000 0.982 98 G CA 0.172 45.293 45.100 0.036 0.000 0.641 98 G HN 0.552 nan 8.290 nan 0.000 0.527 99 F N -0.687 119.343 119.950 0.133 0.000 2.661 99 F HA 0.498 5.027 4.527 0.004 0.000 0.306 99 F C 0.922 176.573 175.800 -0.249 0.000 1.094 99 F CA -0.248 57.719 58.000 -0.055 0.000 1.254 99 F CB 0.661 39.584 39.000 -0.128 0.000 1.040 99 F HN 0.183 nan 8.300 nan 0.000 0.562 100 Y N -0.606 119.827 120.300 0.221 0.000 2.666 100 Y HA 0.122 4.673 4.550 0.002 0.000 0.264 100 Y C 1.041 177.024 175.900 0.139 0.000 1.054 100 Y CA -0.738 57.471 58.100 0.183 0.000 1.121 100 Y CB -0.010 38.588 38.460 0.231 0.000 1.190 100 Y HN -0.095 nan 8.280 nan 0.000 0.587 101 T N -2.645 112.014 114.554 0.175 0.000 3.467 101 T HA 0.251 4.600 4.350 -0.001 0.000 0.232 101 T C -0.377 174.383 174.700 0.100 0.000 0.876 101 T CA -0.103 62.072 62.100 0.125 0.000 0.939 101 T CB -0.374 68.529 68.868 0.058 0.000 1.165 101 T HN 0.347 nan 8.240 nan 0.000 0.615 102 D N -0.663 119.816 120.400 0.130 0.000 2.837 102 D HA 0.275 4.914 4.640 -0.001 0.000 0.220 102 D C 0.830 177.204 176.300 0.125 0.000 1.236 102 D CA -0.885 53.177 54.000 0.102 0.000 0.838 102 D CB 1.738 42.582 40.800 0.074 0.000 1.647 102 D HN -0.034 nan 8.370 nan 0.000 0.486 103 K N 1.691 122.151 120.400 0.100 0.000 2.020 103 K HA -0.194 4.125 4.320 -0.001 0.000 0.212 103 K C 0.742 177.406 176.600 0.105 0.000 1.050 103 K CA 1.848 58.195 56.287 0.100 0.000 0.929 103 K CB -0.028 32.519 32.500 0.077 0.000 0.714 103 K HN 0.487 nan 8.250 nan 0.000 0.443 104 D N 0.417 120.869 120.400 0.087 0.000 2.144 104 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 104 D C 1.853 178.217 176.300 0.107 0.000 0.984 104 D CA 1.160 55.209 54.000 0.082 0.000 0.834 104 D CB 0.039 40.874 40.800 0.059 0.000 0.955 104 D HN 0.274 nan 8.370 nan 0.000 0.465 105 K N 0.512 120.991 120.400 0.131 0.000 2.025 105 K HA -0.019 4.300 4.320 -0.001 0.000 0.207 105 K C 2.084 178.874 176.600 0.317 0.000 1.049 105 K CA 1.020 57.422 56.287 0.191 0.000 0.933 105 K CB -0.073 32.516 32.500 0.148 0.000 0.714 105 K HN -0.022 nan 8.250 nan 0.000 0.438 106 A N 0.920 123.925 122.820 0.308 0.000 2.131 106 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 106 A C 1.929 179.623 177.584 0.182 0.000 1.158 106 A CA 1.483 53.690 52.037 0.284 0.000 0.665 106 A CB -0.453 18.708 19.000 0.267 0.000 0.795 106 A HN 0.298 nan 8.150 nan 0.000 0.460 107 Q N -0.042 119.844 119.800 0.144 0.000 2.364 107 Q HA -0.009 4.330 4.340 -0.001 0.000 0.209 107 Q C 1.844 177.890 176.000 0.076 0.000 0.977 107 Q CA 1.496 57.362 55.803 0.106 0.000 0.885 107 Q CB -0.642 28.148 28.738 0.085 0.000 0.941 107 Q HN 0.600 nan 8.270 nan 0.000 0.464 108 A N -0.354 122.490 122.820 0.039 0.000 1.933 108 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 108 A C 1.686 179.218 177.584 -0.087 0.000 1.175 108 A CA 1.594 53.603 52.037 -0.047 0.000 0.628 108 A CB -0.834 18.123 19.000 -0.072 0.000 0.814 108 A HN 0.545 nan 8.150 nan 0.000 0.444 109 H N -0.225 118.887 119.070 0.071 0.000 2.423 109 H HA -0.065 4.490 4.556 -0.002 0.000 0.297 109 H C 2.075 177.527 175.328 0.207 0.000 1.075 109 H CA 1.501 57.671 56.048 0.203 0.000 1.342 109 H CB -0.165 29.710 29.762 0.187 0.000 1.395 109 H HN 0.413 nan 8.280 nan 0.000 0.530 110 I N 0.856 121.557 120.570 0.218 0.000 2.193 110 I HA -0.165 4.005 4.170 -0.001 0.000 0.240 110 I C 2.161 178.344 176.117 0.111 0.000 1.084 110 I CA 0.876 62.263 61.300 0.146 0.000 1.365 110 I CB -0.977 37.084 38.000 0.103 0.000 1.064 110 I HN 0.162 nan 8.210 nan 0.000 0.410 111 E N 1.470 121.716 120.200 0.076 0.000 2.070 111 E HA -0.221 4.128 4.350 -0.001 0.000 0.197 111 E C 2.264 178.885 176.600 0.035 0.000 1.004 111 E CA 1.815 58.239 56.400 0.041 0.000 0.805 111 E CB -0.268 29.441 29.700 0.016 0.000 0.744 111 E HN 0.511 nan 8.360 nan 0.000 0.451 112 A N -0.412 122.430 122.820 0.036 0.000 2.131 112 A HA 0.011 4.330 4.320 -0.001 0.000 0.220 112 A C 1.870 179.518 177.584 0.107 0.000 1.158 112 A CA 1.542 53.576 52.037 -0.005 0.000 0.665 112 A CB -0.343 18.570 19.000 -0.146 0.000 0.795 112 A HN 0.433 nan 8.150 nan 0.000 0.460 113 G N -3.339 105.568 108.800 0.179 0.000 2.273 113 G HA2 0.269 4.228 3.960 -0.001 0.000 0.162 113 G HA3 0.269 4.228 3.960 -0.001 0.000 0.162 113 G C 0.277 175.279 174.900 0.169 0.000 1.006 113 G CA 0.065 45.263 45.100 0.163 0.000 0.704 113 G HN 1.397 nan 8.290 nan 0.000 0.487 114 A N 0.346 123.291 122.820 0.208 0.000 2.371 114 A HA 0.730 5.050 4.320 -0.001 0.000 0.257 114 A C 1.225 178.833 177.584 0.040 0.000 1.089 114 A CA 0.777 52.848 52.037 0.056 0.000 0.794 114 A CB 0.509 19.486 19.000 -0.038 0.000 1.029 114 A HN 0.288 nan 8.150 nan 0.000 0.488 115 K N 0.356 120.754 120.400 -0.004 0.000 2.116 115 K HA 0.015 4.335 4.320 -0.001 0.000 0.203 115 K C 0.183 176.787 176.600 0.007 0.000 1.052 115 K CA 1.172 57.462 56.287 0.004 0.000 0.952 115 K CB 0.024 32.518 32.500 -0.011 0.000 0.729 115 K HN 0.634 nan 8.250 nan 0.000 0.446 116 K N 0.017 120.409 120.400 -0.013 0.000 2.512 116 K HA 0.427 4.747 4.320 -0.001 0.000 0.263 116 K C -1.653 174.934 176.600 -0.023 0.000 0.966 116 K CA -0.701 55.583 56.287 -0.004 0.000 0.851 116 K CB 3.152 35.646 32.500 -0.011 0.000 1.395 116 K HN -0.283 nan 8.250 nan 0.000 0.440 117 V N 2.460 122.379 119.914 0.009 0.000 2.577 117 V HA 0.389 4.509 4.120 -0.001 0.000 0.303 117 V C -1.387 174.721 176.094 0.024 0.000 1.042 117 V CA -0.874 61.425 62.300 -0.002 0.000 0.872 117 V CB 1.647 33.513 31.823 0.072 0.000 0.998 117 V HN 0.528 nan 8.190 nan 0.000 0.423 118 L N 6.739 127.965 121.223 0.005 0.000 2.305 118 L HA 0.668 5.007 4.340 -0.001 0.000 0.284 118 L C -0.540 176.373 176.870 0.072 0.000 1.013 118 L CA 0.139 55.005 54.840 0.044 0.000 0.819 118 L CB 1.159 43.237 42.059 0.032 0.000 1.227 118 L HN 0.545 nan 8.230 nan 0.000 0.417 119 I N 3.849 124.487 120.570 0.113 0.000 2.353 119 I HA 0.260 4.429 4.170 -0.001 0.000 0.293 119 I C 0.798 177.030 176.117 0.191 0.000 0.992 119 I CA -0.354 61.037 61.300 0.150 0.000 1.268 119 I CB 1.752 39.848 38.000 0.159 0.000 1.387 119 I HN 0.784 nan 8.210 nan 0.000 0.478 120 S N 4.774 120.605 115.700 0.217 0.000 2.767 120 S HA 0.621 5.090 4.470 -0.001 0.000 0.253 120 S C 0.094 174.828 174.600 0.223 0.000 1.082 120 S CA -0.254 58.145 58.200 0.332 0.000 1.148 120 S CB -0.337 63.056 63.200 0.321 0.000 0.808 120 S HN 0.772 nan 8.310 nan 0.000 0.466 121 A N 0.753 123.679 122.820 0.176 0.000 2.566 121 A HA 0.748 5.067 4.320 -0.001 0.000 0.290 121 A C -3.339 174.301 177.584 0.093 0.000 1.071 121 A CA -1.576 50.498 52.037 0.062 0.000 0.658 121 A CB 0.038 19.049 19.000 0.017 0.000 1.285 121 A HN 0.275 nan 8.150 nan 0.000 0.427 122 P HA 0.421 nan 4.420 nan 0.000 0.266 122 P C -0.552 176.784 177.300 0.060 0.000 1.195 122 P CA 0.521 63.657 63.100 0.060 0.000 0.768 122 P CB 0.878 32.599 31.700 0.034 0.000 0.838 123 A N 1.771 124.631 122.820 0.068 0.000 2.422 123 A HA 0.647 4.966 4.320 -0.001 0.000 0.302 123 A C 0.009 177.628 177.584 0.058 0.000 1.041 123 A CA -0.451 51.628 52.037 0.070 0.000 0.708 123 A CB 0.786 19.842 19.000 0.094 0.000 1.257 123 A HN 0.530 nan 8.150 nan 0.000 0.414 124 T N -0.162 114.422 114.554 0.050 0.000 2.828 124 T HA 0.695 5.045 4.350 -0.001 0.000 0.290 124 T C 0.750 175.480 174.700 0.049 0.000 1.019 124 T CA 0.447 62.572 62.100 0.042 0.000 1.031 124 T CB 1.080 69.967 68.868 0.033 0.000 1.001 124 T HN 2.661 nan 8.240 nan 0.000 0.531 125 G N 0.726 109.552 108.800 0.042 0.000 2.498 125 G HA2 0.005 3.965 3.960 -0.001 0.000 0.651 125 G HA3 0.005 3.965 3.960 -0.001 0.000 0.651 125 G C -0.918 174.007 174.900 0.043 0.000 1.284 125 G CA -0.326 44.800 45.100 0.044 0.000 0.950 125 G HN 0.982 nan 8.290 nan 0.000 0.511 126 D N 0.603 121.028 120.400 0.042 0.000 2.558 126 D HA 0.497 5.136 4.640 -0.001 0.000 0.221 126 D C 0.291 176.618 176.300 0.044 0.000 1.143 126 D CA 0.015 54.038 54.000 0.039 0.000 1.010 126 D CB -0.588 40.232 40.800 0.034 0.000 1.068 126 D HN 0.868 nan 8.370 nan 0.000 0.511 127 L N -0.520 120.732 121.223 0.048 0.000 2.409 127 L HA 0.641 4.981 4.340 -0.001 0.000 0.255 127 L C -0.325 176.577 176.870 0.053 0.000 1.027 127 L CA -1.187 53.686 54.840 0.055 0.000 0.834 127 L CB 0.916 43.015 42.059 0.066 0.000 1.426 127 L HN -0.242 nan 8.230 nan 0.000 0.411 128 K N -0.126 120.308 120.400 0.058 0.000 2.185 128 K HA 0.662 4.981 4.320 -0.001 0.000 0.271 128 K C -0.686 175.954 176.600 0.067 0.000 1.013 128 K CA -0.445 55.876 56.287 0.057 0.000 0.943 128 K CB 1.070 33.605 32.500 0.058 0.000 0.998 128 K HN 0.704 nan 8.250 nan 0.000 0.468 129 T N 3.263 117.854 114.554 0.062 0.000 2.770 129 T HA 0.405 4.754 4.350 -0.001 0.000 0.283 129 T C -0.472 174.270 174.700 0.071 0.000 0.988 129 T CA -0.637 61.507 62.100 0.072 0.000 0.957 129 T CB 0.440 69.346 68.868 0.063 0.000 0.930 129 T HN 0.246 nan 8.240 nan 0.000 0.443 130 I N 3.983 124.609 120.570 0.092 0.000 2.418 130 I HA 0.385 4.555 4.170 -0.001 0.000 0.287 130 I C -0.319 175.862 176.117 0.106 0.000 1.008 130 I CA -1.006 60.352 61.300 0.096 0.000 1.104 130 I CB 1.672 39.749 38.000 0.128 0.000 1.264 130 I HN 0.313 nan 8.210 nan 0.000 0.438 131 V N 7.060 127.025 119.914 0.085 0.000 2.328 131 V HA 0.283 4.403 4.120 -0.001 0.000 0.278 131 V C 0.005 176.167 176.094 0.112 0.000 1.021 131 V CA -0.775 61.580 62.300 0.092 0.000 0.838 131 V CB 1.368 33.221 31.823 0.049 0.000 0.999 131 V HN 0.491 nan 8.190 nan 0.000 0.447 132 F N 6.043 125.994 119.950 0.000 0.000 2.607 132 F HA 0.144 4.670 4.527 -0.002 0.000 0.374 132 F C 1.431 177.268 175.800 0.062 0.000 1.104 132 F CA 0.873 58.862 58.000 -0.018 0.000 1.296 132 F CB 0.209 39.116 39.000 -0.156 0.000 1.085 132 F HN 0.741 nan 8.300 nan 0.000 0.584 133 N N 2.184 120.698 118.700 -0.310 0.000 2.909 133 N HA -0.216 4.524 4.740 -0.001 0.000 0.242 133 N C 0.623 176.074 175.510 -0.098 0.000 0.975 133 N CA 1.534 54.497 53.050 -0.145 0.000 0.921 133 N CB -1.190 37.307 38.487 0.015 0.000 1.112 133 N HN 0.723 nan 8.380 nan 0.000 0.581 134 T N -0.759 113.738 114.554 -0.095 0.000 3.114 134 T HA 0.091 4.440 4.350 -0.001 0.000 0.240 134 T C 1.116 175.723 174.700 -0.155 0.000 0.983 134 T CA 0.874 62.904 62.100 -0.116 0.000 1.151 134 T CB 0.204 69.019 68.868 -0.090 0.000 0.974 134 T HN 0.430 nan 8.240 nan 0.000 0.442 135 N N 1.221 119.837 118.700 -0.140 0.000 2.307 135 N HA 0.052 4.792 4.740 -0.001 0.000 0.248 135 N C 0.637 176.040 175.510 -0.178 0.000 1.322 135 N CA -0.047 52.905 53.050 -0.163 0.000 0.861 135 N CB -0.762 37.676 38.487 -0.081 0.000 1.303 135 N HN 0.584 nan 8.380 nan 0.000 0.498 136 H N -0.977 117.928 119.070 -0.274 0.000 2.457 136 H HA 0.075 4.630 4.556 -0.001 0.000 0.294 136 H C 1.644 176.821 175.328 -0.253 0.000 1.064 136 H CA 1.320 57.191 56.048 -0.295 0.000 1.330 136 H CB -0.011 29.410 29.762 -0.569 0.000 1.395 136 H HN 0.149 nan 8.280 nan 0.000 0.541 137 Q N 0.756 120.094 119.800 -0.770 0.000 2.376 137 Q HA -0.151 4.188 4.340 -0.001 0.000 0.211 137 Q C 1.635 177.578 176.000 -0.095 0.000 0.986 137 Q CA 1.534 57.106 55.803 -0.386 0.000 0.886 137 Q CB -0.089 28.401 28.738 -0.413 0.000 0.927 137 Q HN 0.740 nan 8.270 nan 0.000 0.457 138 E N -0.999 119.154 120.200 -0.077 0.000 2.427 138 E HA -0.004 4.345 4.350 -0.001 0.000 0.196 138 E C -0.456 176.177 176.600 0.055 0.000 1.028 138 E CA -0.117 56.278 56.400 -0.009 0.000 0.864 138 E CB 0.183 29.872 29.700 -0.018 0.000 0.813 138 E HN 0.316 nan 8.360 nan 0.000 0.514 139 L N 1.594 122.894 121.223 0.129 0.000 2.367 139 L HA 0.051 4.390 4.340 -0.001 0.000 0.275 139 L C 0.586 177.538 176.870 0.137 0.000 1.129 139 L CA -0.284 54.657 54.840 0.168 0.000 0.839 139 L CB 0.733 42.963 42.059 0.285 0.000 1.133 139 L HN 0.087 nan 8.230 nan 0.000 0.453 140 D N 0.108 120.552 120.400 0.074 0.000 2.398 140 D HA 0.161 4.800 4.640 -0.001 0.000 0.210 140 D C 1.209 177.515 176.300 0.010 0.000 1.094 140 D CA 0.478 54.502 54.000 0.039 0.000 0.839 140 D CB 0.893 41.710 40.800 0.028 0.000 0.963 140 D HN 0.664 nan 8.370 nan 0.000 0.506 141 G N 0.405 109.211 108.800 0.010 0.000 2.234 141 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.235 141 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.235 141 G C 1.178 176.079 174.900 0.001 0.000 0.997 141 G CA 0.546 45.639 45.100 -0.012 0.000 0.623 141 G HN 0.753 nan 8.290 nan 0.000 0.514 142 S N 0.229 115.936 115.700 0.012 0.000 2.593 142 S HA 0.391 4.861 4.470 -0.001 0.000 0.217 142 S C 0.532 175.146 174.600 0.024 0.000 0.966 142 S CA 0.850 59.059 58.200 0.015 0.000 0.914 142 S CB 0.285 63.494 63.200 0.015 0.000 0.776 142 S HN 0.512 nan 8.310 nan 0.000 0.523 143 E N 1.863 122.082 120.200 0.031 0.000 2.354 143 E HA 0.327 4.676 4.350 -0.001 0.000 0.269 143 E C 1.175 177.797 176.600 0.037 0.000 1.036 143 E CA 0.407 56.831 56.400 0.040 0.000 0.876 143 E CB 1.155 30.887 29.700 0.053 0.000 1.009 143 E HN 0.457 nan 8.360 nan 0.000 0.416 144 T N -1.938 112.642 114.554 0.043 0.000 2.978 144 T HA 0.212 4.561 4.350 -0.001 0.000 0.248 144 T C 0.437 175.170 174.700 0.056 0.000 1.018 144 T CA -0.208 61.918 62.100 0.044 0.000 1.026 144 T CB 0.342 69.237 68.868 0.045 0.000 1.032 144 T HN 0.150 nan 8.240 nan 0.000 0.485 145 V N 1.915 121.868 119.914 0.065 0.000 2.588 145 V HA 0.770 4.890 4.120 -0.001 0.000 0.304 145 V C -0.905 175.236 176.094 0.078 0.000 1.042 145 V CA -0.845 61.503 62.300 0.079 0.000 0.877 145 V CB 1.961 33.840 31.823 0.094 0.000 0.996 145 V HN 0.260 nan 8.190 nan 0.000 0.425 146 V N 2.410 122.374 119.914 0.084 0.000 2.971 146 V HA 0.611 4.731 4.120 -0.001 0.000 0.309 146 V C -0.268 175.887 176.094 0.101 0.000 1.130 146 V CA -0.516 61.837 62.300 0.089 0.000 0.964 146 V CB 2.425 34.302 31.823 0.090 0.000 1.029 146 V HN 0.878 nan 8.190 nan 0.000 0.427 147 S N 1.727 117.490 115.700 0.106 0.000 2.525 147 S HA 0.600 5.069 4.470 -0.001 0.000 0.290 147 S C 0.951 175.633 174.600 0.138 0.000 1.152 147 S CA 0.233 58.507 58.200 0.124 0.000 1.072 147 S CB 1.526 64.794 63.200 0.113 0.000 1.027 147 S HN 1.174 nan 8.310 nan 0.000 0.500 148 G N 2.316 111.223 108.800 0.179 0.000 3.233 148 G HA2 0.512 4.471 3.960 -0.001 0.000 0.227 148 G HA3 0.512 4.471 3.960 -0.001 0.000 0.227 148 G C 0.756 175.829 174.900 0.289 0.000 1.175 148 G CA 0.391 45.603 45.100 0.187 0.000 0.781 148 G HN 1.610 nan 8.290 nan 0.000 0.542 149 A N -0.468 122.500 122.820 0.247 0.000 6.225 149 A HA 0.101 4.420 4.320 -0.001 0.000 0.246 149 A C 0.793 178.534 177.584 0.262 0.000 2.218 149 A CA 0.693 52.860 52.037 0.217 0.000 0.703 149 A CB -1.614 17.494 19.000 0.179 0.000 0.991 149 A HN 1.963 nan 8.150 nan 0.000 0.360 150 S N -1.049 114.739 115.700 0.146 0.000 2.718 150 S HA 0.682 5.152 4.470 -0.001 0.000 0.300 150 S C 1.308 175.951 174.600 0.071 0.000 1.117 150 S CA 0.631 58.809 58.200 -0.035 0.000 1.002 150 S CB 1.567 64.751 63.200 -0.026 0.000 1.092 150 S HN 2.428 nan 8.310 nan 0.000 0.542 151 S N 0.925 116.597 115.700 -0.047 0.000 2.383 151 S HA -0.164 4.306 4.470 -0.001 0.000 0.229 151 S C 1.619 176.252 174.600 0.055 0.000 1.030 151 S CA 1.834 60.187 58.200 0.255 0.000 1.002 151 S CB -1.679 61.750 63.200 0.383 0.000 0.829 151 S HN 0.806 nan 8.310 nan 0.000 0.467 152 T N 2.000 116.581 114.554 0.045 0.000 2.812 152 T HA -0.043 4.306 4.350 -0.001 0.000 0.264 152 T C 2.030 176.634 174.700 -0.160 0.000 1.042 152 T CA 1.746 63.751 62.100 -0.158 0.000 1.140 152 T CB -1.003 67.911 68.868 0.077 0.000 0.870 152 T HN 0.574 nan 8.240 nan 0.000 0.445 153 T N 2.707 117.239 114.554 -0.035 0.000 2.720 153 T HA -0.125 4.225 4.350 -0.001 0.000 0.268 153 T C 1.957 176.642 174.700 -0.026 0.000 1.037 153 T CA 1.006 63.098 62.100 -0.015 0.000 1.144 153 T CB -0.395 68.495 68.868 0.037 0.000 0.864 153 T HN 0.416 nan 8.240 nan 0.000 0.444 154 N N 1.145 119.855 118.700 0.017 0.000 2.223 154 N HA -0.093 4.646 4.740 -0.001 0.000 0.185 154 N C 2.230 177.711 175.510 -0.050 0.000 1.016 154 N CA 1.536 54.606 53.050 0.033 0.000 0.863 154 N CB -0.167 38.406 38.487 0.143 0.000 0.983 154 N HN 0.540 nan 8.380 nan 0.000 0.429 155 S N 0.602 116.160 115.700 -0.236 0.000 2.414 155 S HA -0.046 4.424 4.470 -0.001 0.000 0.227 155 S C 1.942 176.466 174.600 -0.128 0.000 1.022 155 S CA 0.338 58.370 58.200 -0.280 0.000 0.958 155 S CB -0.223 62.415 63.200 -0.936 0.000 0.797 155 S HN 0.182 nan 8.310 nan 0.000 0.493 156 L N 1.717 122.855 121.223 -0.141 0.000 2.168 156 L HA 0.464 4.803 4.340 -0.001 0.000 0.203 156 L C 2.629 179.445 176.870 -0.089 0.000 1.078 156 L CA 1.337 56.127 54.840 -0.084 0.000 0.780 156 L CB -1.235 40.780 42.059 -0.074 0.000 0.939 156 L HN 0.277 nan 8.230 nan 0.000 0.451 157 A N 1.333 124.097 122.820 -0.094 0.000 1.859 157 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 157 A C -0.040 177.430 177.584 -0.189 0.000 1.198 157 A CA 2.315 54.289 52.037 -0.105 0.000 0.629 157 A CB -2.374 16.581 19.000 -0.074 0.000 0.830 157 A HN 0.512 nan 8.150 nan 0.000 0.446 158 P HA -0.070 nan 4.420 nan 0.000 0.222 158 P C 1.508 178.403 177.300 -0.676 0.000 1.147 158 P CA 1.367 64.115 63.100 -0.586 0.000 0.790 158 P CB -0.173 30.968 31.700 -0.931 0.000 0.780 159 V N 0.977 120.638 119.914 -0.421 0.000 2.323 159 V HA -0.148 3.972 4.120 -0.001 0.000 0.244 159 V C 2.875 178.931 176.094 -0.063 0.000 1.041 159 V CA 2.063 64.287 62.300 -0.126 0.000 1.025 159 V CB -1.665 30.230 31.823 0.120 0.000 0.656 159 V HN 0.085 nan 8.190 nan 0.000 0.451 160 A N -0.030 122.750 122.820 -0.066 0.000 1.940 160 A HA -0.293 4.027 4.320 -0.001 0.000 0.219 160 A C 2.325 179.886 177.584 -0.038 0.000 1.176 160 A CA 2.365 54.382 52.037 -0.034 0.000 0.631 160 A CB -0.498 18.480 19.000 -0.037 0.000 0.814 160 A HN 0.541 nan 8.150 nan 0.000 0.446 161 K N -0.440 119.908 120.400 -0.086 0.000 2.025 161 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 161 K C 1.821 178.392 176.600 -0.047 0.000 1.049 161 K CA 1.530 57.771 56.287 -0.077 0.000 0.933 161 K CB -0.261 32.169 32.500 -0.117 0.000 0.714 161 K HN 0.207 nan 8.250 nan 0.000 0.438 162 V N 1.849 121.730 119.914 -0.054 0.000 2.295 162 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 162 V C 2.350 178.511 176.094 0.112 0.000 1.049 162 V CA 1.619 63.926 62.300 0.011 0.000 1.024 162 V CB -0.351 31.487 31.823 0.025 0.000 0.648 162 V HN 0.343 nan 8.190 nan 0.000 0.447 163 L N 0.213 121.514 121.223 0.130 0.000 2.013 163 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 163 L C 2.458 179.456 176.870 0.214 0.000 1.073 163 L CA 2.343 57.314 54.840 0.219 0.000 0.753 163 L CB -0.729 41.383 42.059 0.088 0.000 0.890 163 L HN 0.456 nan 8.230 nan 0.000 0.432 164 N N -0.198 118.558 118.700 0.094 0.000 2.135 164 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 164 N C 1.512 177.043 175.510 0.035 0.000 1.027 164 N CA 1.480 54.567 53.050 0.062 0.000 0.849 164 N CB -0.025 38.474 38.487 0.020 0.000 1.002 164 N HN 0.151 nan 8.380 nan 0.000 0.425 165 D N -0.058 120.343 120.400 0.002 0.000 2.117 165 D HA -0.105 4.535 4.640 -0.001 0.000 0.197 165 D C 0.734 176.978 176.300 -0.094 0.000 0.987 165 D CA 1.083 55.057 54.000 -0.043 0.000 0.829 165 D CB -0.248 40.519 40.800 -0.056 0.000 0.961 165 D HN 0.381 nan 8.370 nan 0.000 0.460 166 D N -1.768 118.548 120.400 -0.141 0.000 2.367 166 D HA 0.077 4.717 4.640 -0.001 0.000 0.207 166 D C 0.913 176.775 176.300 -0.730 0.000 1.034 166 D CA 0.246 53.975 54.000 -0.453 0.000 0.861 166 D CB 0.223 40.647 40.800 -0.627 0.000 0.943 166 D HN 0.225 nan 8.370 nan 0.000 0.515 167 F N -0.570 119.370 119.950 -0.017 0.000 2.856 167 F HA 0.320 4.847 4.527 -0.001 0.000 0.338 167 F C 0.907 176.702 175.800 -0.009 0.000 1.005 167 F CA 0.070 58.064 58.000 -0.010 0.000 1.155 167 F CB 0.782 39.779 39.000 -0.005 0.000 1.010 167 F HN -0.127 nan 8.300 nan 0.000 0.587 168 G N 2.663 111.548 108.800 0.140 0.000 3.316 168 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.445 168 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.445 168 G C -0.918 174.033 174.900 0.085 0.000 1.002 168 G CA -0.659 44.491 45.100 0.082 0.000 0.818 168 G HN 0.223 nan 8.290 nan 0.000 0.404 169 L N 3.896 125.155 121.223 0.060 0.000 2.361 169 L HA 0.570 4.910 4.340 -0.001 0.000 0.278 169 L C 1.257 178.142 176.870 0.026 0.000 1.113 169 L CA 0.179 55.044 54.840 0.042 0.000 0.849 169 L CB 1.445 43.522 42.059 0.031 0.000 1.155 169 L HN 0.398 nan 8.230 nan 0.000 0.452 170 V N 3.929 123.856 119.914 0.021 0.000 2.403 170 V HA 0.159 4.279 4.120 -0.001 0.000 0.239 170 V C 0.418 176.517 176.094 0.008 0.000 1.041 170 V CA 1.180 63.488 62.300 0.014 0.000 1.051 170 V CB -0.480 31.351 31.823 0.013 0.000 0.704 170 V HN 0.946 nan 8.190 nan 0.000 0.472 171 E N -1.218 118.986 120.200 0.006 0.000 2.396 171 E HA 0.585 4.934 4.350 -0.001 0.000 0.280 171 E C -0.700 175.899 176.600 -0.000 0.000 1.065 171 E CA -0.448 55.953 56.400 0.002 0.000 0.831 171 E CB 1.728 31.428 29.700 0.001 0.000 1.272 171 E HN 0.228 nan 8.360 nan 0.000 0.443 172 G N 0.709 109.508 108.800 -0.002 0.000 2.677 172 G HA2 0.605 4.564 3.960 -0.001 0.000 0.291 172 G HA3 0.605 4.564 3.960 -0.001 0.000 0.291 172 G C -1.598 173.300 174.900 -0.004 0.000 1.435 172 G CA -0.896 44.202 45.100 -0.004 0.000 0.826 172 G HN 0.365 nan 8.290 nan 0.000 0.491 173 L N 0.589 121.808 121.223 -0.006 0.000 2.370 173 L HA 0.714 5.053 4.340 -0.001 0.000 0.266 173 L C -0.219 176.647 176.870 -0.006 0.000 1.002 173 L CA -0.838 53.999 54.840 -0.006 0.000 0.818 173 L CB 2.532 44.587 42.059 -0.006 0.000 1.325 173 L HN 0.550 nan 8.230 nan 0.000 0.418 174 M N 1.281 120.879 119.600 -0.004 0.000 2.535 174 M HA 0.594 5.073 4.480 -0.001 0.000 0.314 174 M C -1.487 174.814 176.300 0.001 0.000 1.153 174 M CA -0.102 55.197 55.300 -0.002 0.000 0.924 174 M CB 2.392 34.993 32.600 0.002 0.000 1.710 174 M HN 0.540 nan 8.290 nan 0.000 0.451 175 T N 1.840 116.395 114.554 0.002 0.000 2.928 175 T HA 0.323 4.672 4.350 -0.001 0.000 0.296 175 T C -1.014 173.704 174.700 0.029 0.000 1.000 175 T CA -0.416 61.691 62.100 0.012 0.000 0.989 175 T CB 1.641 70.508 68.868 -0.001 0.000 1.005 175 T HN 0.703 nan 8.240 nan 0.000 0.442 176 T N 3.404 118.002 114.554 0.073 0.000 2.749 176 T HA 0.543 4.892 4.350 -0.001 0.000 0.287 176 T C -0.184 174.586 174.700 0.117 0.000 0.970 176 T CA -0.630 61.550 62.100 0.134 0.000 0.980 176 T CB -0.295 68.741 68.868 0.280 0.000 0.924 176 T HN 0.350 nan 8.240 nan 0.000 0.456 177 I N 6.965 127.569 120.570 0.055 0.000 2.347 177 I HA 0.276 4.445 4.170 -0.001 0.000 0.294 177 I C 0.607 176.759 176.117 0.059 0.000 1.090 177 I CA -0.151 61.176 61.300 0.044 0.000 1.314 177 I CB 0.044 38.037 38.000 -0.011 0.000 1.423 177 I HN 0.561 nan 8.210 nan 0.000 0.503 178 H N 5.789 124.856 119.070 -0.004 0.000 2.538 178 H HA 0.698 5.256 4.556 0.004 0.000 0.353 178 H C -0.546 174.769 175.328 -0.023 0.000 1.109 178 H CA -0.909 55.122 56.048 -0.029 0.000 1.192 178 H CB 1.931 31.707 29.762 0.023 0.000 1.555 178 H HN 0.628 nan 8.280 nan 0.000 0.518 179 A N 4.051 126.842 122.820 -0.048 0.000 2.406 179 A HA 0.193 4.513 4.320 -0.001 0.000 0.243 179 A C -0.528 177.168 177.584 0.187 0.000 1.082 179 A CA -0.265 51.764 52.037 -0.012 0.000 0.786 179 A CB -0.389 18.487 19.000 -0.206 0.000 1.029 179 A HN 0.674 nan 8.150 nan 0.000 0.495 180 Y N 0.338 120.704 120.300 0.110 0.000 2.397 180 Y HA 0.521 5.069 4.550 -0.003 0.000 0.335 180 Y C 0.657 176.612 175.900 0.092 0.000 1.213 180 Y CA -0.272 57.882 58.100 0.090 0.000 1.391 180 Y CB 0.054 38.544 38.460 0.049 0.000 1.293 180 Y HN 0.735 nan 8.280 nan 0.000 0.557 181 T N -1.275 113.431 114.554 0.253 0.000 2.883 181 T HA 0.525 4.874 4.350 -0.001 0.000 0.284 181 T C 1.066 175.880 174.700 0.189 0.000 1.041 181 T CA -0.573 61.626 62.100 0.165 0.000 1.007 181 T CB 1.199 70.137 68.868 0.117 0.000 1.220 181 T HN 0.881 nan 8.240 nan 0.000 0.552 182 G N 0.126 109.008 108.800 0.137 0.000 2.679 182 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.212 182 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.212 182 G C 0.909 175.883 174.900 0.124 0.000 1.137 182 G CA 0.677 45.856 45.100 0.132 0.000 0.787 182 G HN 0.935 nan 8.290 nan 0.000 0.534 183 D N -0.321 120.152 120.400 0.122 0.000 2.328 183 D HA 0.022 4.661 4.640 -0.001 0.000 0.221 183 D C 0.603 177.030 176.300 0.211 0.000 1.072 183 D CA -0.074 54.017 54.000 0.152 0.000 0.850 183 D CB 0.115 40.992 40.800 0.129 0.000 0.922 183 D HN 0.271 nan 8.370 nan 0.000 0.516 184 Q N 0.328 120.215 119.800 0.145 0.000 2.227 184 Q HA 0.284 4.624 4.340 -0.001 0.000 0.245 184 Q C -0.362 175.697 176.000 0.098 0.000 0.926 184 Q CA -0.736 55.130 55.803 0.104 0.000 0.895 184 Q CB 1.212 29.992 28.738 0.069 0.000 1.230 184 Q HN 0.011 nan 8.270 nan 0.000 0.450 185 N N 0.060 118.806 118.700 0.076 0.000 2.515 185 N HA 0.129 4.869 4.740 -0.001 0.000 0.279 185 N C 0.424 175.928 175.510 -0.010 0.000 1.164 185 N CA -0.017 53.064 53.050 0.053 0.000 0.982 185 N CB 1.247 39.772 38.487 0.062 0.000 1.170 185 N HN 0.512 nan 8.380 nan 0.000 0.474 186 T N 0.157 114.705 114.554 -0.011 0.000 2.777 186 T HA -0.048 4.302 4.350 -0.001 0.000 0.266 186 T C 0.524 175.194 174.700 -0.050 0.000 1.040 186 T CA 1.217 63.290 62.100 -0.045 0.000 1.141 186 T CB 0.080 68.938 68.868 -0.017 0.000 0.868 186 T HN 0.391 nan 8.240 nan 0.000 0.444 187 Q N 1.167 120.952 119.800 -0.024 0.000 2.399 187 Q HA 0.301 4.641 4.340 -0.001 0.000 0.276 187 Q C -1.239 174.755 176.000 -0.010 0.000 1.098 187 Q CA -0.736 55.054 55.803 -0.021 0.000 0.827 187 Q CB 1.243 29.973 28.738 -0.012 0.000 1.386 187 Q HN 0.204 nan 8.270 nan 0.000 0.443 188 D N 1.467 121.859 120.400 -0.012 0.000 2.662 188 D HA 0.238 4.878 4.640 -0.001 0.000 0.237 188 D C -0.550 175.755 176.300 0.009 0.000 1.154 188 D CA 0.851 54.850 54.000 -0.003 0.000 0.861 188 D CB 0.203 40.999 40.800 -0.006 0.000 1.146 188 D HN 0.568 nan 8.370 nan 0.000 0.518 189 A N 3.659 126.493 122.820 0.023 0.000 2.601 189 A HA 0.586 4.905 4.320 -0.001 0.000 0.291 189 A C -2.826 174.787 177.584 0.048 0.000 1.075 189 A CA -1.407 50.647 52.037 0.029 0.000 0.671 189 A CB 1.061 20.076 19.000 0.025 0.000 1.277 189 A HN 0.218 nan 8.150 nan 0.000 0.417 190 P HA 0.043 nan 4.420 nan 0.000 0.261 190 P C -0.808 176.537 177.300 0.075 0.000 1.173 190 P CA 0.679 63.809 63.100 0.050 0.000 0.760 190 P CB 0.080 31.795 31.700 0.025 0.000 0.783 191 H N 3.692 122.764 119.070 0.003 0.000 2.467 191 H HA 0.221 4.773 4.556 -0.007 0.000 0.326 191 H C 1.283 176.616 175.328 0.007 0.000 1.094 191 H CA -0.531 55.520 56.048 0.004 0.000 1.253 191 H CB 0.945 30.706 29.762 -0.002 0.000 1.439 191 H HN 0.354 nan 8.280 nan 0.000 0.479 192 R N 2.655 122.862 120.500 -0.488 0.000 2.103 192 R HA -0.120 4.220 4.340 -0.001 0.000 0.242 192 R C 1.490 177.709 176.300 -0.136 0.000 1.142 192 R CA 1.424 57.364 56.100 -0.267 0.000 0.960 192 R CB 0.223 30.362 30.300 -0.268 0.000 0.858 192 R HN 0.552 nan 8.270 nan 0.000 0.439 193 K N -1.016 119.327 120.400 -0.095 0.000 2.444 193 K HA 0.026 4.345 4.320 -0.001 0.000 0.193 193 K C 0.611 177.303 176.600 0.154 0.000 1.024 193 K CA 0.725 57.075 56.287 0.104 0.000 1.077 193 K CB 0.757 33.356 32.500 0.166 0.000 0.833 193 K HN 0.490 nan 8.250 nan 0.000 0.517 194 G N 2.519 111.433 108.800 0.190 0.000 2.136 194 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.242 194 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.242 194 G C -0.285 174.668 174.900 0.089 0.000 0.989 194 G CA 0.241 45.409 45.100 0.114 0.000 0.682 194 G HN 0.389 nan 8.290 nan 0.000 0.522 195 D N 0.524 120.985 120.400 0.102 0.000 2.352 195 D HA 0.290 4.929 4.640 -0.001 0.000 0.245 195 D C 1.513 177.761 176.300 -0.086 0.000 1.224 195 D CA -0.329 53.635 54.000 -0.059 0.000 0.879 195 D CB 0.433 41.105 40.800 -0.213 0.000 1.057 195 D HN 0.347 nan 8.370 nan 0.000 0.491 196 K N 2.637 123.011 120.400 -0.044 0.000 2.442 196 K HA -0.056 4.264 4.320 -0.001 0.000 0.198 196 K C 1.587 178.154 176.600 -0.056 0.000 1.042 196 K CA 0.628 56.897 56.287 -0.031 0.000 0.958 196 K CB 0.630 33.120 32.500 -0.016 0.000 0.766 196 K HN 0.339 nan 8.250 nan 0.000 0.474 197 R N 0.049 120.495 120.500 -0.091 0.000 2.103 197 R HA 0.127 4.466 4.340 -0.001 0.000 0.212 197 R C 2.041 178.264 176.300 -0.130 0.000 1.107 197 R CA 0.227 56.273 56.100 -0.089 0.000 1.025 197 R CB 0.041 30.296 30.300 -0.075 0.000 0.929 197 R HN -0.000 nan 8.270 nan 0.000 0.456 198 R N 0.721 121.080 120.500 -0.235 0.000 2.303 198 R HA -0.037 4.303 4.340 -0.001 0.000 0.225 198 R C 1.845 178.005 176.300 -0.234 0.000 1.114 198 R CA 0.947 56.850 56.100 -0.329 0.000 1.007 198 R CB -0.125 29.789 30.300 -0.643 0.000 0.861 198 R HN 0.187 nan 8.270 nan 0.000 0.471 199 A N 0.951 123.688 122.820 -0.139 0.000 2.119 199 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 199 A C 0.669 178.256 177.584 0.006 0.000 1.153 199 A CA 0.623 52.670 52.037 0.017 0.000 0.692 199 A CB 0.040 19.065 19.000 0.041 0.000 0.799 199 A HN 0.012 nan 8.150 nan 0.000 0.458 200 R N -0.396 120.086 120.500 -0.030 0.000 2.500 200 R HA 0.519 4.858 4.340 -0.001 0.000 0.277 200 R C 0.206 176.480 176.300 -0.043 0.000 1.026 200 R CA 0.015 56.096 56.100 -0.031 0.000 1.058 200 R CB 0.176 30.454 30.300 -0.036 0.000 1.078 200 R HN 0.192 nan 8.270 nan 0.000 0.509 201 A N 1.745 124.536 122.820 -0.049 0.000 2.550 201 A HA 0.149 4.469 4.320 -0.001 0.000 0.263 201 A C 1.440 178.950 177.584 -0.123 0.000 1.065 201 A CA 0.779 52.769 52.037 -0.078 0.000 0.786 201 A CB -0.217 18.743 19.000 -0.067 0.000 0.985 201 A HN 0.849 nan 8.150 nan 0.000 0.518 202 A N 3.264 125.970 122.820 -0.191 0.000 1.908 202 A HA 0.117 4.437 4.320 -0.001 0.000 0.218 202 A C 2.062 179.383 177.584 -0.438 0.000 1.181 202 A CA 2.017 53.869 52.037 -0.309 0.000 0.627 202 A CB -0.431 18.302 19.000 -0.446 0.000 0.818 202 A HN 1.812 nan 8.150 nan 0.000 0.445 203 A N -1.415 121.122 122.820 -0.471 0.000 2.379 203 A HA 0.304 4.623 4.320 -0.001 0.000 0.236 203 A C 1.042 178.549 177.584 -0.127 0.000 1.272 203 A CA 0.274 52.090 52.037 -0.368 0.000 0.886 203 A CB 0.051 18.851 19.000 -0.333 0.000 0.962 203 A HN 0.341 nan 8.150 nan 0.000 0.504 204 E N -0.285 119.852 120.200 -0.104 0.000 2.676 204 E HA 0.158 4.507 4.350 -0.001 0.000 0.222 204 E C -1.028 175.553 176.600 -0.032 0.000 0.968 204 E CA 0.011 56.381 56.400 -0.051 0.000 1.090 204 E CB 0.228 29.899 29.700 -0.048 0.000 1.066 204 E HN 0.669 nan 8.360 nan 0.000 0.496 205 N N 0.058 118.739 118.700 -0.031 0.000 2.331 205 N HA 0.397 5.137 4.740 -0.001 0.000 0.280 205 N C -0.963 174.550 175.510 0.004 0.000 1.155 205 N CA -0.555 52.486 53.050 -0.016 0.000 0.822 205 N CB 2.327 40.799 38.487 -0.026 0.000 1.619 205 N HN -0.136 nan 8.380 nan 0.000 0.476 206 I N 2.259 122.834 120.570 0.008 0.000 2.337 206 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 206 I C -0.485 175.635 176.117 0.004 0.000 1.046 206 I CA -0.058 61.251 61.300 0.015 0.000 1.324 206 I CB 0.267 38.275 38.000 0.013 0.000 1.409 206 I HN 0.325 nan 8.210 nan 0.000 0.494 207 I N 8.891 129.465 120.570 0.006 0.000 2.390 207 I HA 0.320 4.489 4.170 -0.001 0.000 0.283 207 I C -2.357 173.752 176.117 -0.012 0.000 1.016 207 I CA -2.084 59.209 61.300 -0.010 0.000 1.151 207 I CB 1.348 39.337 38.000 -0.020 0.000 1.293 207 I HN 0.213 nan 8.210 nan 0.000 0.458 208 P HA 0.168 nan 4.420 nan 0.000 0.269 208 P C -0.863 176.418 177.300 -0.033 0.000 1.209 208 P CA -0.016 63.073 63.100 -0.018 0.000 0.776 208 P CB 0.564 32.254 31.700 -0.017 0.000 0.876 209 N N -0.576 118.103 118.700 -0.034 0.000 2.859 209 N HA 0.335 5.074 4.740 -0.001 0.000 0.250 209 N C -1.364 174.119 175.510 -0.045 0.000 1.341 209 N CA -0.468 52.551 53.050 -0.051 0.000 0.881 209 N CB 1.100 39.543 38.487 -0.074 0.000 1.516 209 N HN 0.316 nan 8.380 nan 0.000 0.503 210 S N -0.086 115.585 115.700 -0.049 0.000 2.632 210 S HA 0.769 5.238 4.470 -0.001 0.000 0.271 210 S C -0.258 174.316 174.600 -0.044 0.000 1.260 210 S CA -0.299 57.878 58.200 -0.037 0.000 1.010 210 S CB 1.573 64.753 63.200 -0.032 0.000 0.965 210 S HN 0.573 nan 8.310 nan 0.000 0.534 211 T N -0.311 114.226 114.554 -0.028 0.000 3.097 211 T HA 0.538 4.887 4.350 -0.001 0.000 0.332 211 T C 0.641 175.334 174.700 -0.011 0.000 1.269 211 T CA -0.110 61.976 62.100 -0.024 0.000 1.076 211 T CB 0.902 69.758 68.868 -0.020 0.000 1.209 211 T HN 0.937 nan 8.240 nan 0.000 0.474 212 G N 1.527 110.322 108.800 -0.008 0.000 2.985 212 G HA2 0.370 4.330 3.960 -0.001 0.000 0.209 212 G HA3 0.370 4.330 3.960 -0.001 0.000 0.209 212 G C 1.580 176.481 174.900 0.002 0.000 1.165 212 G CA 0.756 45.854 45.100 -0.003 0.000 0.776 212 G HN 1.023 nan 8.290 nan 0.000 0.541 213 A N 1.506 124.328 122.820 0.004 0.000 1.884 213 A HA 0.063 4.382 4.320 -0.001 0.000 0.219 213 A C 2.770 180.354 177.584 -0.000 0.000 1.197 213 A CA 2.499 54.539 52.037 0.005 0.000 0.637 213 A CB -0.817 18.187 19.000 0.006 0.000 0.827 213 A HN 0.759 nan 8.150 nan 0.000 0.450 214 A N -1.191 121.629 122.820 -0.001 0.000 1.929 214 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 214 A C 2.125 179.707 177.584 -0.002 0.000 1.176 214 A CA 1.880 53.915 52.037 -0.003 0.000 0.628 214 A CB -0.338 18.661 19.000 -0.002 0.000 0.816 214 A HN 0.536 nan 8.150 nan 0.000 0.444 215 K N -0.366 120.034 120.400 -0.001 0.000 2.062 215 K HA 0.093 4.413 4.320 -0.001 0.000 0.205 215 K C 1.186 177.787 176.600 0.002 0.000 1.051 215 K CA 0.984 57.271 56.287 0.000 0.000 0.941 215 K CB -0.156 32.344 32.500 -0.000 0.000 0.719 215 K HN 0.338 nan 8.250 nan 0.000 0.440 216 A N 0.803 123.625 122.820 0.004 0.000 3.105 216 A HA 0.148 4.467 4.320 -0.001 0.000 0.272 216 A C 0.910 178.499 177.584 0.008 0.000 1.466 216 A CA -0.082 51.959 52.037 0.008 0.000 1.101 216 A CB -0.350 18.657 19.000 0.013 0.000 1.065 216 A HN 0.362 nan 8.150 nan 0.000 0.643 217 I N -1.149 119.422 120.570 0.002 0.000 3.462 217 I HA 0.183 4.353 4.170 -0.001 0.000 0.290 217 I C 1.993 178.107 176.117 -0.005 0.000 1.236 217 I CA 1.236 62.534 61.300 -0.003 0.000 1.418 217 I CB 0.040 38.034 38.000 -0.010 0.000 1.102 217 I HN 0.295 nan 8.210 nan 0.000 0.441 218 G N 0.356 109.154 108.800 -0.002 0.000 2.559 218 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.216 218 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.216 218 G C 1.649 176.549 174.900 -0.000 0.000 1.126 218 G CA 0.424 45.522 45.100 -0.003 0.000 0.778 218 G HN 0.338 nan 8.290 nan 0.000 0.543 219 K N -0.344 120.059 120.400 0.005 0.000 2.167 219 K HA 0.081 4.401 4.320 -0.001 0.000 0.203 219 K C 2.326 178.930 176.600 0.008 0.000 1.052 219 K CA 0.610 56.903 56.287 0.011 0.000 0.956 219 K CB 0.142 32.654 32.500 0.020 0.000 0.735 219 K HN 0.245 nan 8.250 nan 0.000 0.451 220 V N 0.946 120.861 119.914 0.003 0.000 2.575 220 V HA 0.035 4.154 4.120 -0.001 0.000 0.242 220 V C 0.964 177.045 176.094 -0.022 0.000 1.045 220 V CA 0.834 63.131 62.300 -0.005 0.000 1.065 220 V CB 0.067 31.888 31.823 -0.003 0.000 0.717 220 V HN 0.150 nan 8.190 nan 0.000 0.467 221 I N 0.833 121.389 120.570 -0.023 0.000 2.555 221 I HA 0.266 4.436 4.170 -0.001 0.000 0.275 221 I C -2.070 174.034 176.117 -0.021 0.000 1.082 221 I CA -1.574 59.708 61.300 -0.030 0.000 1.167 221 I CB 1.663 39.641 38.000 -0.037 0.000 1.312 221 I HN 0.082 nan 8.210 nan 0.000 0.493 222 P HA -0.200 nan 4.420 nan 0.000 0.218 222 P C 1.383 178.675 177.300 -0.012 0.000 1.148 222 P CA 1.158 64.251 63.100 -0.013 0.000 0.822 222 P CB 0.124 31.817 31.700 -0.012 0.000 0.784 223 E N 0.839 121.029 120.200 -0.016 0.000 2.409 223 E HA -0.132 4.218 4.350 -0.001 0.000 0.198 223 E C 1.431 178.025 176.600 -0.010 0.000 1.024 223 E CA 0.885 57.277 56.400 -0.014 0.000 0.861 223 E CB -0.869 28.820 29.700 -0.017 0.000 0.788 223 E HN 0.422 nan 8.360 nan 0.000 0.521 224 I N -1.079 119.484 120.570 -0.011 0.000 3.877 224 I HA 0.306 4.476 4.170 -0.001 0.000 0.332 224 I C -0.162 175.952 176.117 -0.006 0.000 1.525 224 I CA -0.807 60.489 61.300 -0.007 0.000 1.146 224 I CB 0.030 38.025 38.000 -0.007 0.000 1.137 224 I HN -0.329 nan 8.210 nan 0.000 0.424 225 D N 2.555 122.952 120.400 -0.005 0.000 2.531 225 D HA 0.222 4.862 4.640 -0.001 0.000 0.239 225 D C 1.528 177.827 176.300 -0.002 0.000 1.144 225 D CA 2.075 56.074 54.000 -0.003 0.000 0.869 225 D CB 0.717 41.516 40.800 -0.002 0.000 1.160 225 D HN 0.619 nan 8.370 nan 0.000 0.484 226 G N 3.622 112.421 108.800 -0.001 0.000 2.179 226 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 226 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 226 G C 1.045 175.944 174.900 -0.001 0.000 0.977 226 G CA 0.631 45.730 45.100 -0.001 0.000 0.641 226 G HN 0.591 nan 8.290 nan 0.000 0.533 227 K N -0.712 119.687 120.400 -0.001 0.000 2.361 227 K HA 0.436 4.756 4.320 -0.001 0.000 0.194 227 K C 0.756 177.355 176.600 -0.001 0.000 1.032 227 K CA 0.278 56.565 56.287 -0.000 0.000 1.048 227 K CB 0.455 32.955 32.500 0.001 0.000 0.842 227 K HN 0.399 nan 8.250 nan 0.000 0.526 228 L N 0.440 121.662 121.223 -0.002 0.000 2.370 228 L HA 0.442 4.781 4.340 -0.001 0.000 0.266 228 L C -0.864 176.005 176.870 -0.002 0.000 1.002 228 L CA -0.929 53.909 54.840 -0.003 0.000 0.818 228 L CB 1.862 43.918 42.059 -0.004 0.000 1.325 228 L HN -0.117 nan 8.230 nan 0.000 0.418 229 D N -0.249 120.149 120.400 -0.003 0.000 2.677 229 D HA 0.839 5.478 4.640 -0.001 0.000 0.298 229 D C -0.599 175.700 176.300 -0.002 0.000 1.250 229 D CA 0.406 54.405 54.000 -0.002 0.000 0.888 229 D CB 2.638 43.437 40.800 -0.003 0.000 1.397 229 D HN 0.752 nan 8.370 nan 0.000 0.461 230 G N -1.651 107.148 108.800 -0.002 0.000 2.350 230 G HA2 0.548 4.508 3.960 -0.001 0.000 0.276 230 G HA3 0.548 4.508 3.960 -0.001 0.000 0.276 230 G C -0.641 174.259 174.900 -0.000 0.000 1.313 230 G CA 0.168 45.268 45.100 -0.001 0.000 0.903 230 G HN 0.878 nan 8.290 nan 0.000 0.490 231 G N -1.562 107.240 108.800 0.003 0.000 2.846 231 G HA2 0.982 4.941 3.960 -0.001 0.000 0.299 231 G HA3 0.982 4.941 3.960 -0.001 0.000 0.299 231 G C -0.902 174.006 174.900 0.013 0.000 1.242 231 G CA 0.595 45.696 45.100 0.001 0.000 0.800 231 G HN 2.113 nan 8.290 nan 0.000 0.538 232 A N -0.771 122.052 122.820 0.005 0.000 2.454 232 A HA 0.783 5.103 4.320 -0.001 0.000 0.302 232 A C -1.166 176.426 177.584 0.014 0.000 1.079 232 A CA -0.547 51.503 52.037 0.021 0.000 0.731 232 A CB 2.000 20.993 19.000 -0.012 0.000 1.299 232 A HN 0.341 nan 8.150 nan 0.000 0.413 233 Q N 1.923 121.745 119.800 0.037 0.000 2.368 233 Q HA 0.324 4.663 4.340 -0.001 0.000 0.263 233 Q C -0.804 175.234 176.000 0.064 0.000 1.009 233 Q CA -0.554 55.269 55.803 0.033 0.000 0.818 233 Q CB 1.652 30.407 28.738 0.029 0.000 1.239 233 Q HN 0.600 nan 8.270 nan 0.000 0.464 234 R N 1.492 122.023 120.500 0.051 0.000 2.347 234 R HA 0.337 4.677 4.340 -0.001 0.000 0.304 234 R C 0.331 176.694 176.300 0.105 0.000 1.072 234 R CA -0.166 55.991 56.100 0.095 0.000 0.980 234 R CB 0.367 30.706 30.300 0.066 0.000 0.986 234 R HN 0.464 nan 8.270 nan 0.000 0.448 235 V N 0.615 120.613 119.914 0.140 0.000 3.046 235 V HA 0.592 4.711 4.120 -0.001 0.000 0.316 235 V C -2.432 173.792 176.094 0.217 0.000 1.104 235 V CA -2.744 59.633 62.300 0.128 0.000 1.006 235 V CB 2.405 34.281 31.823 0.088 0.000 1.058 235 V HN 0.437 nan 8.190 nan 0.000 0.440 236 P HA 0.264 nan 4.420 nan 0.000 0.226 236 P C -0.383 177.082 177.300 0.274 0.000 1.783 236 P CA 0.212 63.491 63.100 0.299 0.000 0.980 236 P CB -0.260 31.520 31.700 0.133 0.000 1.967 237 V N -2.478 117.546 119.914 0.183 0.000 2.769 237 V HA 0.805 4.925 4.120 -0.001 0.000 0.312 237 V C 1.020 176.927 176.094 -0.311 0.000 1.061 237 V CA -0.776 61.530 62.300 0.009 0.000 0.931 237 V CB 1.721 33.536 31.823 -0.014 0.000 1.010 237 V HN 0.040 nan 8.190 nan 0.000 0.433 238 A N 2.183 124.778 122.820 -0.376 0.000 2.072 238 A HA 0.439 4.758 4.320 -0.001 0.000 0.216 238 A C 1.145 178.466 177.584 -0.438 0.000 1.156 238 A CA 1.336 52.970 52.037 -0.672 0.000 0.701 238 A CB -0.102 18.718 19.000 -0.300 0.000 0.816 238 A HN 1.168 nan 8.150 nan 0.000 0.458 239 T N -2.275 112.120 114.554 -0.265 0.000 2.830 239 T HA 0.543 4.892 4.350 -0.001 0.000 0.322 239 T C -0.786 173.809 174.700 -0.175 0.000 1.501 239 T CA 0.593 62.570 62.100 -0.205 0.000 1.036 239 T CB 1.324 70.109 68.868 -0.138 0.000 1.379 239 T HN 1.875 nan 8.240 nan 0.000 0.493 240 G N 1.784 110.457 108.800 -0.211 0.000 2.885 240 G HA2 0.365 4.324 3.960 -0.001 0.000 0.685 240 G HA3 0.365 4.324 3.960 -0.001 0.000 0.685 240 G C -0.873 173.875 174.900 -0.254 0.000 1.216 240 G CA -0.160 44.829 45.100 -0.185 0.000 0.790 240 G HN 0.999 nan 8.290 nan 0.000 0.631 241 S N -0.276 115.220 115.700 -0.339 0.000 2.596 241 S HA 0.822 5.292 4.470 -0.001 0.000 0.270 241 S C -1.300 173.135 174.600 -0.276 0.000 1.155 241 S CA -0.751 57.147 58.200 -0.503 0.000 0.827 241 S CB 2.057 64.515 63.200 -1.236 0.000 1.130 241 S HN 1.767 nan 8.310 nan 0.000 0.467 242 L N 1.589 122.707 121.223 -0.176 0.000 2.438 242 L HA 0.688 5.028 4.340 -0.001 0.000 0.270 242 L C -0.955 175.918 176.870 0.004 0.000 0.972 242 L CA 0.216 54.925 54.840 -0.218 0.000 0.831 242 L CB 1.971 43.627 42.059 -0.673 0.000 1.273 242 L HN 0.691 nan 8.230 nan 0.000 0.405 243 T N 4.002 118.601 114.554 0.075 0.000 2.767 243 T HA 0.462 4.811 4.350 -0.001 0.000 0.284 243 T C -0.665 173.992 174.700 -0.073 0.000 0.973 243 T CA -0.409 61.718 62.100 0.045 0.000 0.996 243 T CB 0.790 69.684 68.868 0.044 0.000 0.927 243 T HN 0.541 nan 8.240 nan 0.000 0.456 244 E N 2.262 122.423 120.200 -0.064 0.000 2.166 244 E HA 0.487 4.836 4.350 -0.001 0.000 0.275 244 E C -1.128 175.450 176.600 -0.036 0.000 0.941 244 E CA -0.899 55.454 56.400 -0.078 0.000 0.784 244 E CB 2.014 31.664 29.700 -0.084 0.000 1.115 244 E HN 0.216 nan 8.360 nan 0.000 0.399 245 L N 2.362 123.570 121.223 -0.026 0.000 2.376 245 L HA 0.385 4.725 4.340 -0.001 0.000 0.275 245 L C -1.035 175.829 176.870 -0.010 0.000 0.987 245 L CA -0.142 54.693 54.840 -0.008 0.000 0.828 245 L CB 2.064 44.130 42.059 0.013 0.000 1.249 245 L HN 0.342 nan 8.230 nan 0.000 0.409 246 T N 5.131 119.677 114.554 -0.013 0.000 2.779 246 T HA 0.719 5.068 4.350 -0.001 0.000 0.280 246 T C -0.583 174.108 174.700 -0.014 0.000 0.987 246 T CA -0.370 61.721 62.100 -0.016 0.000 0.966 246 T CB 1.243 70.100 68.868 -0.018 0.000 0.933 246 T HN 0.609 nan 8.240 nan 0.000 0.442 247 V N 0.866 120.768 119.914 -0.020 0.000 3.078 247 V HA 0.896 5.015 4.120 -0.001 0.000 0.311 247 V C -0.838 175.242 176.094 -0.023 0.000 1.138 247 V CA -0.982 61.307 62.300 -0.018 0.000 1.007 247 V CB 1.964 33.776 31.823 -0.018 0.000 1.045 247 V HN 0.552 nan 8.190 nan 0.000 0.432 248 V N 3.959 123.865 119.914 -0.014 0.000 2.459 248 V HA 0.592 4.711 4.120 -0.001 0.000 0.295 248 V C -0.070 176.024 176.094 -0.001 0.000 1.029 248 V CA -0.382 61.912 62.300 -0.010 0.000 0.874 248 V CB 1.267 33.088 31.823 -0.003 0.000 0.985 248 V HN 0.822 nan 8.190 nan 0.000 0.438 249 L N 2.781 124.005 121.223 0.001 0.000 2.303 249 L HA 0.589 4.928 4.340 -0.001 0.000 0.266 249 L C 1.150 178.050 176.870 0.049 0.000 1.011 249 L CA -0.690 54.170 54.840 0.034 0.000 0.818 249 L CB 1.822 43.899 42.059 0.030 0.000 1.326 249 L HN 0.535 nan 8.230 nan 0.000 0.435 250 E N 0.397 120.639 120.200 0.070 0.000 2.076 250 E HA -0.039 4.310 4.350 -0.001 0.000 0.190 250 E C 0.383 177.024 176.600 0.068 0.000 0.979 250 E CA 0.549 56.983 56.400 0.056 0.000 0.807 250 E CB 0.169 29.898 29.700 0.047 0.000 0.761 250 E HN 0.382 nan 8.360 nan 0.000 0.454 251 K N 1.462 121.929 120.400 0.113 0.000 2.485 251 K HA -0.079 4.240 4.320 -0.001 0.000 0.277 251 K C 1.086 177.751 176.600 0.108 0.000 0.990 251 K CA 0.225 56.590 56.287 0.130 0.000 0.994 251 K CB 0.609 33.255 32.500 0.243 0.000 0.906 251 K HN -0.054 nan 8.250 nan 0.000 0.488 252 Q N 1.234 121.082 119.800 0.080 0.000 2.390 252 Q HA 0.016 4.356 4.340 -0.001 0.000 0.216 252 Q C -0.196 175.832 176.000 0.047 0.000 0.916 252 Q CA 1.071 56.905 55.803 0.052 0.000 0.911 252 Q CB 0.518 29.278 28.738 0.036 0.000 1.035 252 Q HN 0.561 nan 8.270 nan 0.000 0.541 253 D N 0.990 121.423 120.400 0.056 0.000 3.088 253 D HA 0.166 4.805 4.640 -0.001 0.000 0.310 253 D C -0.612 175.720 176.300 0.054 0.000 1.351 253 D CA -0.116 53.910 54.000 0.043 0.000 0.921 253 D CB 0.808 41.629 40.800 0.035 0.000 1.045 253 D HN -0.143 nan 8.370 nan 0.000 0.504 254 V N 1.366 121.309 119.914 0.049 0.000 2.655 254 V HA 0.188 4.307 4.120 -0.001 0.000 0.300 254 V C 1.162 177.265 176.094 0.016 0.000 1.044 254 V CA 0.105 62.432 62.300 0.045 0.000 1.095 254 V CB 1.122 32.915 31.823 -0.050 0.000 0.952 254 V HN 0.390 nan 8.190 nan 0.000 0.485 255 T N 1.102 115.679 114.554 0.038 0.000 2.942 255 T HA 0.492 4.841 4.350 -0.001 0.000 0.289 255 T C 0.954 175.668 174.700 0.023 0.000 1.044 255 T CA -0.572 61.545 62.100 0.029 0.000 1.023 255 T CB 1.672 70.568 68.868 0.047 0.000 1.123 255 T HN 0.110 nan 8.240 nan 0.000 0.512 256 V N 1.583 121.514 119.914 0.028 0.000 2.250 256 V HA -0.206 3.913 4.120 -0.001 0.000 0.250 256 V C 2.711 178.855 176.094 0.083 0.000 1.060 256 V CA 2.447 64.777 62.300 0.049 0.000 1.030 256 V CB -1.095 30.756 31.823 0.048 0.000 0.643 256 V HN 0.949 nan 8.190 nan 0.000 0.445 257 E N -0.182 120.066 120.200 0.080 0.000 2.085 257 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 257 E C 2.236 178.900 176.600 0.107 0.000 0.994 257 E CA 1.487 57.942 56.400 0.091 0.000 0.801 257 E CB -0.352 29.390 29.700 0.070 0.000 0.743 257 E HN 0.683 nan 8.360 nan 0.000 0.453 258 Q N -0.121 119.753 119.800 0.123 0.000 2.046 258 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 258 Q C 2.279 178.449 176.000 0.284 0.000 0.975 258 Q CA 1.427 57.350 55.803 0.200 0.000 0.836 258 Q CB -0.069 28.837 28.738 0.280 0.000 0.896 258 Q HN 0.164 nan 8.270 nan 0.000 0.428 259 V N 1.650 121.670 119.914 0.177 0.000 2.295 259 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 259 V C 1.782 177.942 176.094 0.111 0.000 1.049 259 V CA 1.813 64.174 62.300 0.101 0.000 1.024 259 V CB -0.589 31.188 31.823 -0.076 0.000 0.648 259 V HN 0.389 nan 8.190 nan 0.000 0.447 260 N N -0.164 118.633 118.700 0.161 0.000 2.120 260 N HA -0.178 4.561 4.740 -0.001 0.000 0.188 260 N C 1.912 177.482 175.510 0.100 0.000 1.024 260 N CA 1.406 54.600 53.050 0.240 0.000 0.852 260 N CB -0.290 38.400 38.487 0.339 0.000 1.003 260 N HN 0.565 nan 8.380 nan 0.000 0.424 261 E N 0.599 120.833 120.200 0.057 0.000 2.047 261 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 261 E C 1.774 178.327 176.600 -0.078 0.000 0.987 261 E CA 0.905 57.283 56.400 -0.037 0.000 0.799 261 E CB -0.011 29.690 29.700 0.001 0.000 0.752 261 E HN 0.299 nan 8.360 nan 0.000 0.449 262 A N 1.118 123.939 122.820 0.001 0.000 1.948 262 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 262 A C 2.141 179.696 177.584 -0.048 0.000 1.177 262 A CA 1.705 53.742 52.037 -0.001 0.000 0.636 262 A CB -0.394 18.683 19.000 0.130 0.000 0.815 262 A HN 0.233 nan 8.150 nan 0.000 0.449 263 M N -0.687 118.834 119.600 -0.133 0.000 2.099 263 M HA -0.093 4.386 4.480 -0.001 0.000 0.262 263 M C 2.138 178.301 176.300 -0.229 0.000 1.067 263 M CA 1.910 57.082 55.300 -0.212 0.000 1.124 263 M CB -1.239 30.857 32.600 -0.840 0.000 1.353 263 M HN 0.535 nan 8.290 nan 0.000 0.410 264 K N 0.868 120.993 120.400 -0.458 0.000 2.059 264 K HA -0.200 4.119 4.320 -0.001 0.000 0.212 264 K C 1.598 178.006 176.600 -0.321 0.000 1.050 264 K CA 1.994 57.852 56.287 -0.714 0.000 0.927 264 K CB -0.209 31.680 32.500 -1.018 0.000 0.714 264 K HN 0.456 nan 8.250 nan 0.000 0.447 265 N N -0.386 118.191 118.700 -0.204 0.000 2.272 265 N HA -0.159 4.580 4.740 -0.001 0.000 0.185 265 N C 1.235 176.720 175.510 -0.042 0.000 1.014 265 N CA 0.702 53.687 53.050 -0.109 0.000 0.870 265 N CB -0.065 38.372 38.487 -0.083 0.000 0.975 265 N HN 0.246 nan 8.380 nan 0.000 0.433 266 A N 0.890 123.718 122.820 0.014 0.000 2.275 266 A HA 0.090 4.410 4.320 -0.001 0.000 0.212 266 A C 0.872 178.585 177.584 0.215 0.000 1.201 266 A CA -0.329 51.783 52.037 0.126 0.000 0.843 266 A CB -0.040 19.075 19.000 0.191 0.000 0.873 266 A HN 0.265 nan 8.150 nan 0.000 0.492 267 S N 1.178 116.920 115.700 0.070 0.000 2.576 267 S HA 0.479 4.948 4.470 -0.001 0.000 0.276 267 S C -0.051 174.612 174.600 0.104 0.000 1.339 267 S CA 0.110 58.332 58.200 0.036 0.000 1.039 267 S CB 0.686 63.807 63.200 -0.130 0.000 0.902 267 S HN 0.717 nan 8.310 nan 0.000 0.516 268 N N 0.638 119.440 118.700 0.171 0.000 3.588 268 N HA 0.197 4.936 4.740 -0.001 0.000 0.340 268 N C 0.218 175.903 175.510 0.291 0.000 1.609 268 N CA -0.402 52.765 53.050 0.194 0.000 0.811 268 N CB -0.255 38.340 38.487 0.181 0.000 2.184 268 N HN 0.559 nan 8.380 nan 0.000 0.577 269 E N -0.279 120.078 120.200 0.263 0.000 2.153 269 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 269 E C 0.764 177.574 176.600 0.349 0.000 0.988 269 E CA 1.774 58.329 56.400 0.258 0.000 0.811 269 E CB -0.263 29.530 29.700 0.154 0.000 0.746 269 E HN 0.443 nan 8.360 nan 0.000 0.466 270 S N -0.307 115.610 115.700 0.361 0.000 2.470 270 S HA 0.094 4.563 4.470 -0.001 0.000 0.222 270 S C -0.086 174.800 174.600 0.478 0.000 1.024 270 S CA -0.081 58.346 58.200 0.380 0.000 0.931 270 S CB 0.143 63.535 63.200 0.320 0.000 0.791 270 S HN 0.220 nan 8.310 nan 0.000 0.513 271 F N 2.648 122.724 119.950 0.209 0.000 2.430 271 F HA 0.667 5.193 4.527 -0.001 0.000 0.362 271 F C 0.329 176.094 175.800 -0.058 0.000 1.103 271 F CA -1.665 56.392 58.000 0.094 0.000 1.045 271 F CB 0.259 39.306 39.000 0.077 0.000 1.276 271 F HN 0.018 nan 8.300 nan 0.000 0.444 272 G N 3.589 112.040 108.800 -0.582 0.000 2.547 272 G HA2 0.358 4.318 3.960 -0.001 0.000 0.291 272 G HA3 0.358 4.318 3.960 -0.001 0.000 0.291 272 G C -2.264 172.281 174.900 -0.591 0.000 1.211 272 G CA -0.385 44.077 45.100 -1.063 0.000 0.950 272 G HN 0.603 nan 8.290 nan 0.000 0.504 273 Y N -0.691 119.319 120.300 -0.483 0.000 2.433 273 Y HA 0.589 5.138 4.550 -0.001 0.000 0.337 273 Y C -0.464 175.372 175.900 -0.108 0.000 1.026 273 Y CA -0.725 57.237 58.100 -0.230 0.000 1.037 273 Y CB 2.455 40.793 38.460 -0.203 0.000 1.245 273 Y HN 0.750 nan 8.280 nan 0.000 0.443 274 T N 4.168 118.371 114.554 -0.586 0.000 2.916 274 T HA 0.350 4.699 4.350 -0.001 0.000 0.305 274 T C -0.442 173.992 174.700 -0.443 0.000 1.119 274 T CA -0.450 61.438 62.100 -0.354 0.000 1.008 274 T CB 1.583 70.349 68.868 -0.170 0.000 1.129 274 T HN 0.863 nan 8.240 nan 0.000 0.480 275 E N 1.634 121.704 120.200 -0.216 0.000 2.538 275 E HA 0.172 4.521 4.350 -0.001 0.000 0.207 275 E C -0.592 175.967 176.600 -0.068 0.000 1.002 275 E CA -0.328 55.995 56.400 -0.128 0.000 0.952 275 E CB 0.499 30.186 29.700 -0.022 0.000 1.031 275 E HN 0.538 nan 8.360 nan 0.000 0.476 276 D N 1.331 121.688 120.400 -0.071 0.000 2.312 276 D HA 0.067 4.706 4.640 -0.001 0.000 0.248 276 D C -0.043 176.230 176.300 -0.046 0.000 1.086 276 D CA 0.000 53.970 54.000 -0.051 0.000 0.948 276 D CB 0.921 41.687 40.800 -0.057 0.000 1.162 276 D HN -0.035 nan 8.370 nan 0.000 0.446 277 E N 1.073 121.253 120.200 -0.033 0.000 2.122 277 E HA 0.171 4.521 4.350 -0.001 0.000 0.288 277 E C 0.156 176.732 176.600 -0.039 0.000 1.260 277 E CA -0.216 56.176 56.400 -0.013 0.000 1.344 277 E CB -0.172 29.526 29.700 -0.004 0.000 1.337 277 E HN 0.388 nan 8.360 nan 0.000 0.484 278 I N -1.500 119.017 120.570 -0.089 0.000 3.156 278 I HA 0.433 4.602 4.170 -0.001 0.000 0.306 278 I C 0.334 176.283 176.117 -0.280 0.000 1.048 278 I CA -0.928 60.234 61.300 -0.230 0.000 1.207 278 I CB 0.756 38.521 38.000 -0.392 0.000 1.456 278 I HN -0.074 nan 8.210 nan 0.000 0.616 279 V N -0.284 119.367 119.914 -0.439 0.000 3.156 279 V HA 0.468 4.587 4.120 -0.001 0.000 0.311 279 V C 1.074 176.749 176.094 -0.698 0.000 1.208 279 V CA 0.011 62.072 62.300 -0.399 0.000 1.063 279 V CB 0.881 32.631 31.823 -0.123 0.000 1.098 279 V HN 1.018 nan 8.190 nan 0.000 0.452 280 S N 0.778 116.245 115.700 -0.387 0.000 2.359 280 S HA -0.209 4.260 4.470 -0.001 0.000 0.224 280 S C 1.971 176.420 174.600 -0.252 0.000 1.035 280 S CA 2.113 60.148 58.200 -0.275 0.000 1.018 280 S CB -1.183 62.067 63.200 0.084 0.000 0.876 280 S HN 1.940 nan 8.310 nan 0.000 0.448 281 S N 2.072 117.665 115.700 -0.179 0.000 2.440 281 S HA -0.145 4.324 4.470 -0.001 0.000 0.238 281 S C 1.247 175.744 174.600 -0.172 0.000 1.010 281 S CA 1.197 59.312 58.200 -0.141 0.000 0.972 281 S CB -0.773 62.370 63.200 -0.096 0.000 0.774 281 S HN 0.561 nan 8.310 nan 0.000 0.501 282 D N 1.531 121.779 120.400 -0.254 0.000 2.350 282 D HA -0.013 4.626 4.640 -0.001 0.000 0.216 282 D C 1.828 177.999 176.300 -0.215 0.000 0.968 282 D CA 1.203 55.059 54.000 -0.239 0.000 0.894 282 D CB 0.091 40.716 40.800 -0.291 0.000 0.909 282 D HN 0.650 nan 8.370 nan 0.000 0.520 283 V N -2.475 117.302 119.914 -0.227 0.000 3.578 283 V HA 0.158 4.277 4.120 -0.001 0.000 0.290 283 V C 0.782 176.838 176.094 -0.063 0.000 1.376 283 V CA -0.369 61.855 62.300 -0.126 0.000 1.083 283 V CB 0.002 31.759 31.823 -0.111 0.000 0.911 283 V HN -0.235 nan 8.190 nan 0.000 0.433 284 V N 3.121 122.985 119.914 -0.083 0.000 2.557 284 V HA 0.464 4.583 4.120 -0.001 0.000 0.301 284 V C 1.774 177.844 176.094 -0.040 0.000 1.026 284 V CA 1.541 63.806 62.300 -0.059 0.000 1.137 284 V CB -0.336 31.447 31.823 -0.066 0.000 0.917 284 V HN 1.002 nan 8.190 nan 0.000 0.484 285 G N 3.829 112.616 108.800 -0.022 0.000 2.179 285 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.260 285 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.260 285 G C 0.188 175.078 174.900 -0.018 0.000 0.977 285 G CA 0.377 45.466 45.100 -0.017 0.000 0.641 285 G HN 0.968 nan 8.290 nan 0.000 0.533 286 M N 0.151 119.749 119.600 -0.003 0.000 2.228 286 M HA 0.641 5.120 4.480 -0.001 0.000 0.326 286 M C 1.323 177.618 176.300 -0.008 0.000 1.122 286 M CA 0.948 56.245 55.300 -0.005 0.000 1.161 286 M CB 1.049 33.686 32.600 0.061 0.000 1.437 286 M HN 0.450 nan 8.290 nan 0.000 0.465 287 T N -2.127 112.366 114.554 -0.101 0.000 3.040 287 T HA 0.288 4.638 4.350 -0.001 0.000 0.266 287 T C -0.012 174.643 174.700 -0.075 0.000 1.005 287 T CA -0.416 61.626 62.100 -0.098 0.000 0.906 287 T CB -0.544 68.236 68.868 -0.147 0.000 1.082 287 T HN 0.664 nan 8.240 nan 0.000 0.531 288 Y N 1.361 121.710 120.300 0.082 0.000 2.578 288 Y HA 0.407 4.956 4.550 -0.002 0.000 0.339 288 Y C 1.988 177.983 175.900 0.157 0.000 1.231 288 Y CA -0.116 58.060 58.100 0.127 0.000 1.461 288 Y CB 0.578 39.125 38.460 0.146 0.000 1.323 288 Y HN 0.195 nan 8.280 nan 0.000 0.590 289 G N 0.627 109.638 108.800 0.351 0.000 2.572 289 G HA2 0.021 3.980 3.960 -0.001 0.000 0.216 289 G HA3 0.021 3.980 3.960 -0.001 0.000 0.216 289 G C 0.049 175.133 174.900 0.306 0.000 1.133 289 G CA 0.628 45.891 45.100 0.273 0.000 0.791 289 G HN 0.444 nan 8.290 nan 0.000 0.538 290 S N -1.176 114.756 115.700 0.388 0.000 2.563 290 S HA 0.448 4.918 4.470 -0.001 0.000 0.279 290 S C -2.124 172.701 174.600 0.375 0.000 1.155 290 S CA -0.651 57.790 58.200 0.402 0.000 0.928 290 S CB 1.302 64.765 63.200 0.438 0.000 1.107 290 S HN 0.250 nan 8.310 nan 0.000 0.462 291 L N 5.785 127.198 121.223 0.316 0.000 2.353 291 L HA 0.647 4.986 4.340 -0.001 0.000 0.270 291 L C -0.976 175.994 176.870 0.166 0.000 1.003 291 L CA -0.437 54.484 54.840 0.134 0.000 0.862 291 L CB 0.613 42.772 42.059 0.167 0.000 1.221 291 L HN 0.690 nan 8.230 nan 0.000 0.430 292 F N 4.237 124.119 119.950 -0.114 0.000 2.495 292 F HA 0.293 4.819 4.527 -0.002 0.000 0.365 292 F C 0.306 176.027 175.800 -0.133 0.000 1.090 292 F CA 0.137 58.099 58.000 -0.063 0.000 1.235 292 F CB 0.540 39.456 39.000 -0.140 0.000 1.119 292 F HN 0.563 nan 8.300 nan 0.000 0.562 293 D N 5.371 125.272 120.400 -0.830 0.000 2.460 293 D HA 0.326 4.966 4.640 -0.001 0.000 0.232 293 D C 0.604 176.512 176.300 -0.654 0.000 1.079 293 D CA -0.044 53.661 54.000 -0.492 0.000 0.864 293 D CB 1.440 42.142 40.800 -0.164 0.000 1.048 293 D HN 0.678 nan 8.370 nan 0.000 0.523 294 A N 2.707 125.279 122.820 -0.414 0.000 1.972 294 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 294 A C 2.041 179.575 177.584 -0.084 0.000 1.169 294 A CA 1.953 53.926 52.037 -0.107 0.000 0.635 294 A CB -0.794 18.207 19.000 0.002 0.000 0.810 294 A HN 0.633 nan 8.150 nan 0.000 0.446 295 T N -2.233 112.257 114.554 -0.106 0.000 2.946 295 T HA -0.183 4.167 4.350 -0.001 0.000 0.271 295 T C 1.435 176.098 174.700 -0.061 0.000 1.104 295 T CA 1.687 63.755 62.100 -0.052 0.000 1.114 295 T CB -0.380 68.471 68.868 -0.028 0.000 0.867 295 T HN 0.646 nan 8.240 nan 0.000 0.513 296 Q N 0.699 120.424 119.800 -0.124 0.000 2.282 296 Q HA 0.162 4.502 4.340 -0.001 0.000 0.206 296 Q C 0.013 175.948 176.000 -0.108 0.000 0.878 296 Q CA -0.107 55.618 55.803 -0.130 0.000 0.944 296 Q CB 0.501 29.121 28.738 -0.196 0.000 1.100 296 Q HN 0.447 nan 8.270 nan 0.000 0.509 297 T N 1.757 116.272 114.554 -0.066 0.000 2.930 297 T HA 0.236 4.585 4.350 -0.001 0.000 0.306 297 T C 0.023 174.723 174.700 -0.001 0.000 1.045 297 T CA 0.273 62.377 62.100 0.006 0.000 1.134 297 T CB 0.735 69.668 68.868 0.108 0.000 0.961 297 T HN 0.094 nan 8.240 nan 0.000 0.545 298 R N 1.309 121.806 120.500 -0.005 0.000 2.584 298 R HA 0.568 4.907 4.340 -0.001 0.000 0.276 298 R C -1.852 174.438 176.300 -0.018 0.000 1.046 298 R CA -0.669 55.423 56.100 -0.012 0.000 0.906 298 R CB 2.299 32.586 30.300 -0.021 0.000 1.215 298 R HN 0.394 nan 8.270 nan 0.000 0.449 299 V N 4.025 123.930 119.914 -0.016 0.000 2.443 299 V HA 0.347 4.466 4.120 -0.001 0.000 0.293 299 V C -0.466 175.619 176.094 -0.016 0.000 1.021 299 V CA -0.735 61.551 62.300 -0.023 0.000 0.848 299 V CB 1.692 33.501 31.823 -0.024 0.000 0.998 299 V HN 0.693 nan 8.190 nan 0.000 0.424 300 M N 5.089 124.679 119.600 -0.017 0.000 2.113 300 M HA 0.581 5.061 4.480 -0.001 0.000 0.352 300 M C -0.347 175.947 176.300 -0.011 0.000 1.170 300 M CA 0.695 55.987 55.300 -0.012 0.000 1.053 300 M CB 1.246 33.839 32.600 -0.013 0.000 1.601 300 M HN 0.516 nan 8.290 nan 0.000 0.459 301 S N 4.187 119.883 115.700 -0.006 0.000 2.605 301 S HA 0.749 5.219 4.470 -0.001 0.000 0.308 301 S C -1.256 173.343 174.600 -0.002 0.000 1.113 301 S CA -0.797 57.401 58.200 -0.003 0.000 1.049 301 S CB 1.419 64.619 63.200 -0.000 0.000 1.001 301 S HN 0.571 nan 8.310 nan 0.000 0.480 302 V N 3.170 123.083 119.914 -0.001 0.000 2.409 302 V HA 0.713 4.832 4.120 -0.001 0.000 0.290 302 V C 0.989 177.084 176.094 0.001 0.000 1.017 302 V CA 0.077 62.377 62.300 -0.000 0.000 0.841 302 V CB 0.461 32.283 31.823 -0.001 0.000 1.003 302 V HN 1.180 nan 8.190 nan 0.000 0.426 303 G N 4.947 113.748 108.800 0.002 0.000 2.634 303 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.309 303 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.309 303 G C 0.400 175.302 174.900 0.005 0.000 1.265 303 G CA 0.793 45.895 45.100 0.003 0.000 0.998 303 G HN 0.644 nan 8.290 nan 0.000 0.551 304 D N 1.883 122.286 120.400 0.005 0.000 2.340 304 D HA 0.130 4.770 4.640 -0.001 0.000 0.220 304 D C 1.258 177.562 176.300 0.006 0.000 1.039 304 D CA 0.435 54.439 54.000 0.007 0.000 0.866 304 D CB 0.073 40.877 40.800 0.008 0.000 0.913 304 D HN 0.417 nan 8.370 nan 0.000 0.523 305 R N 0.900 121.402 120.500 0.003 0.000 2.338 305 R HA 0.462 4.801 4.340 -0.001 0.000 0.317 305 R C -0.009 176.290 176.300 -0.002 0.000 0.968 305 R CA -0.397 55.704 56.100 0.001 0.000 0.849 305 R CB 1.615 31.915 30.300 0.001 0.000 1.128 305 R HN -0.022 nan 8.270 nan 0.000 0.448 306 Q N 2.682 122.479 119.800 -0.005 0.000 2.356 306 Q HA 0.459 4.798 4.340 -0.001 0.000 0.270 306 Q C -0.914 175.075 176.000 -0.018 0.000 1.058 306 Q CA -0.769 55.027 55.803 -0.012 0.000 0.802 306 Q CB 2.864 31.592 28.738 -0.016 0.000 1.303 306 Q HN 0.359 nan 8.270 nan 0.000 0.444 307 L N 2.072 123.282 121.223 -0.021 0.000 2.317 307 L HA 0.621 4.960 4.340 -0.001 0.000 0.281 307 L C -0.816 176.032 176.870 -0.038 0.000 1.024 307 L CA -1.019 53.805 54.840 -0.026 0.000 0.810 307 L CB 1.782 43.829 42.059 -0.020 0.000 1.240 307 L HN 0.325 nan 8.230 nan 0.000 0.427 308 V N 3.510 123.394 119.914 -0.049 0.000 2.448 308 V HA 0.425 4.544 4.120 -0.001 0.000 0.295 308 V C -0.253 175.816 176.094 -0.041 0.000 1.025 308 V CA -0.754 61.508 62.300 -0.063 0.000 0.859 308 V CB 1.903 33.653 31.823 -0.121 0.000 0.988 308 V HN 0.631 nan 8.190 nan 0.000 0.431 309 K N 4.085 124.467 120.400 -0.030 0.000 2.324 309 K HA 0.848 5.167 4.320 -0.001 0.000 0.253 309 K C -1.134 175.461 176.600 -0.008 0.000 0.932 309 K CA -0.479 55.794 56.287 -0.022 0.000 0.799 309 K CB 2.229 34.710 32.500 -0.032 0.000 1.154 309 K HN 0.626 nan 8.250 nan 0.000 0.425 310 V N -0.921 118.995 119.914 0.004 0.000 3.167 310 V HA 0.991 5.111 4.120 -0.001 0.000 0.310 310 V C -1.370 174.668 176.094 -0.093 0.000 1.207 310 V CA -0.951 61.358 62.300 0.015 0.000 1.059 310 V CB 1.573 33.551 31.823 0.258 0.000 1.079 310 V HN 0.910 nan 8.190 nan 0.000 0.446 311 A N 0.553 123.216 122.820 -0.263 0.000 2.517 311 A HA 1.017 5.337 4.320 -0.001 0.000 0.297 311 A C -0.530 176.804 177.584 -0.417 0.000 1.050 311 A CA -0.129 51.716 52.037 -0.319 0.000 0.694 311 A CB 1.477 20.244 19.000 -0.390 0.000 1.277 311 A HN 2.528 nan 8.150 nan 0.000 0.400 312 A N 1.133 123.814 122.820 -0.231 0.000 2.393 312 A HA 0.741 5.060 4.320 -0.001 0.000 0.306 312 A C -1.182 176.397 177.584 -0.007 0.000 1.050 312 A CA -0.456 51.546 52.037 -0.057 0.000 0.724 312 A CB 0.574 19.694 19.000 0.199 0.000 1.248 312 A HN 0.873 nan 8.150 nan 0.000 0.424 313 W N 0.886 122.258 121.300 0.120 0.000 2.283 313 W HA 0.605 5.265 4.660 -0.000 0.000 0.341 313 W C -0.313 176.414 176.519 0.347 0.000 1.206 313 W CA 0.490 57.933 57.345 0.163 0.000 1.294 313 W CB 0.921 30.405 29.460 0.041 0.000 1.154 313 W HN 0.691 nan 8.180 nan 0.000 0.613 314 Y N -0.862 119.618 120.300 0.300 0.000 2.521 314 Y HA 0.271 4.819 4.550 -0.003 0.000 0.332 314 Y C -1.159 174.823 175.900 0.136 0.000 1.121 314 Y CA -2.477 55.746 58.100 0.204 0.000 1.037 314 Y CB 0.362 38.920 38.460 0.164 0.000 1.330 314 Y HN 0.313 nan 8.280 nan 0.000 0.452 315 D N 2.644 123.116 120.400 0.121 0.000 2.359 315 D HA 0.073 4.713 4.640 -0.001 0.000 0.250 315 D C 0.737 177.066 176.300 0.049 0.000 1.264 315 D CA 0.271 54.269 54.000 -0.003 0.000 0.911 315 D CB 0.293 41.110 40.800 0.028 0.000 1.056 315 D HN 0.819 nan 8.370 nan 0.000 0.499 316 N N 2.934 121.556 118.700 -0.131 0.000 2.258 316 N HA -0.247 4.493 4.740 -0.001 0.000 0.187 316 N C 0.954 176.541 175.510 0.128 0.000 1.012 316 N CA 1.257 54.329 53.050 0.037 0.000 0.870 316 N CB 0.055 38.424 38.487 -0.198 0.000 0.977 316 N HN 0.510 nan 8.380 nan 0.000 0.434 317 E N -0.195 120.044 120.200 0.065 0.000 2.021 317 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 317 E C 1.787 178.468 176.600 0.136 0.000 0.971 317 E CA 1.037 57.495 56.400 0.097 0.000 0.825 317 E CB -0.170 29.552 29.700 0.037 0.000 0.788 317 E HN 0.226 nan 8.360 nan 0.000 0.460 318 M N 1.043 120.695 119.600 0.086 0.000 2.175 318 M HA -0.070 4.409 4.480 -0.001 0.000 0.264 318 M C 2.121 178.477 176.300 0.093 0.000 1.063 318 M CA 1.426 56.769 55.300 0.073 0.000 1.119 318 M CB -0.044 32.577 32.600 0.035 0.000 1.377 318 M HN -0.080 nan 8.290 nan 0.000 0.415 319 S N -0.681 115.106 115.700 0.144 0.000 2.359 319 S HA -0.196 4.273 4.470 -0.001 0.000 0.224 319 S C 1.798 176.505 174.600 0.178 0.000 1.035 319 S CA 1.616 59.926 58.200 0.183 0.000 1.018 319 S CB -0.786 62.585 63.200 0.285 0.000 0.876 319 S HN 0.667 nan 8.310 nan 0.000 0.448 320 Y N 2.589 122.971 120.300 0.138 0.000 2.181 320 Y HA -0.200 4.351 4.550 0.002 0.000 0.288 320 Y C 2.565 178.510 175.900 0.075 0.000 1.146 320 Y CA 1.867 60.037 58.100 0.118 0.000 1.164 320 Y CB -1.002 37.539 38.460 0.135 0.000 0.982 320 Y HN 0.185 nan 8.280 nan 0.000 0.515 321 T N 0.730 115.318 114.554 0.057 0.000 2.684 321 T HA -0.253 4.097 4.350 -0.001 0.000 0.267 321 T C 2.131 176.766 174.700 -0.109 0.000 1.036 321 T CA 1.688 63.774 62.100 -0.024 0.000 1.148 321 T CB -0.908 67.993 68.868 0.054 0.000 0.863 321 T HN 0.501 nan 8.240 nan 0.000 0.436 322 A N 1.543 124.320 122.820 -0.072 0.000 1.883 322 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 322 A C 2.411 179.892 177.584 -0.171 0.000 1.186 322 A CA 1.356 53.330 52.037 -0.104 0.000 0.624 322 A CB -0.600 18.362 19.000 -0.063 0.000 0.822 322 A HN 0.365 nan 8.150 nan 0.000 0.444 323 Q N -0.941 118.764 119.800 -0.158 0.000 2.030 323 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 323 Q C 2.165 177.999 176.000 -0.277 0.000 0.986 323 Q CA 1.535 57.227 55.803 -0.186 0.000 0.843 323 Q CB -0.755 27.912 28.738 -0.118 0.000 0.904 323 Q HN 0.572 nan 8.270 nan 0.000 0.420 324 L N 0.349 121.334 121.223 -0.397 0.000 2.013 324 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 324 L C 2.309 179.061 176.870 -0.197 0.000 1.073 324 L CA 1.505 56.147 54.840 -0.329 0.000 0.753 324 L CB -0.661 41.178 42.059 -0.368 0.000 0.890 324 L HN -0.017 nan 8.230 nan 0.000 0.432 325 V N -0.563 119.235 119.914 -0.192 0.000 2.515 325 V HA -0.236 3.884 4.120 -0.001 0.000 0.250 325 V C 2.646 178.595 176.094 -0.242 0.000 1.058 325 V CA 1.742 63.942 62.300 -0.168 0.000 1.064 325 V CB -0.651 31.090 31.823 -0.137 0.000 0.675 325 V HN 0.443 nan 8.190 nan 0.000 0.461 326 R N -0.271 119.993 120.500 -0.393 0.000 2.081 326 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 326 R C 2.421 178.347 176.300 -0.622 0.000 1.131 326 R CA 1.925 57.586 56.100 -0.733 0.000 0.960 326 R CB -0.710 28.770 30.300 -1.366 0.000 0.856 326 R HN 0.454 nan 8.270 nan 0.000 0.436 327 T N 1.788 116.147 114.554 -0.325 0.000 2.821 327 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 327 T C 1.723 176.461 174.700 0.063 0.000 1.046 327 T CA 1.087 63.219 62.100 0.053 0.000 1.139 327 T CB -0.191 68.746 68.868 0.115 0.000 0.871 327 T HN 0.110 nan 8.240 nan 0.000 0.454 328 L N 1.718 122.923 121.223 -0.031 0.000 2.012 328 L HA 0.007 4.346 4.340 -0.001 0.000 0.210 328 L C 2.602 179.466 176.870 -0.010 0.000 1.073 328 L CA 2.137 56.967 54.840 -0.018 0.000 0.748 328 L CB -1.121 40.908 42.059 -0.050 0.000 0.891 328 L HN 0.201 nan 8.230 nan 0.000 0.431 329 A N -1.156 121.638 122.820 -0.044 0.000 1.873 329 A HA -0.322 3.997 4.320 -0.001 0.000 0.218 329 A C 2.342 179.956 177.584 0.050 0.000 1.193 329 A CA 2.140 54.161 52.037 -0.026 0.000 0.629 329 A CB -1.448 17.511 19.000 -0.068 0.000 0.826 329 A HN 0.679 nan 8.150 nan 0.000 0.447 330 Y N -0.275 120.019 120.300 -0.009 0.000 2.128 330 Y HA -0.175 4.374 4.550 -0.001 0.000 0.284 330 Y C 2.124 178.070 175.900 0.076 0.000 1.154 330 Y CA 1.932 60.086 58.100 0.089 0.000 1.149 330 Y CB -0.423 38.179 38.460 0.236 0.000 0.976 330 Y HN 0.253 nan 8.280 nan 0.000 0.505 331 L N 0.495 121.808 121.223 0.150 0.000 2.012 331 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 331 L C 2.475 179.323 176.870 -0.037 0.000 1.073 331 L CA 2.279 57.151 54.840 0.054 0.000 0.748 331 L CB -1.267 40.846 42.059 0.091 0.000 0.891 331 L HN 0.283 nan 8.230 nan 0.000 0.431 332 A N -1.184 121.617 122.820 -0.031 0.000 1.972 332 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 332 A C 2.053 179.593 177.584 -0.073 0.000 1.169 332 A CA 1.669 53.676 52.037 -0.050 0.000 0.635 332 A CB -0.594 18.378 19.000 -0.046 0.000 0.810 332 A HN 0.580 nan 8.150 nan 0.000 0.446 333 E N -0.603 119.535 120.200 -0.104 0.000 2.463 333 E HA 0.235 4.584 4.350 -0.001 0.000 0.191 333 E C -0.054 176.456 176.600 -0.149 0.000 1.083 333 E CA -0.250 56.081 56.400 -0.115 0.000 0.872 333 E CB -0.087 29.553 29.700 -0.100 0.000 0.966 333 E HN 0.587 nan 8.360 nan 0.000 0.491 334 L N 0.000 121.130 121.223 -0.155 0.000 2.949 334 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 334 L CA 0.000 54.755 54.840 -0.142 0.000 0.813 334 L CB 0.000 41.956 42.059 -0.171 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502