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 1ylo_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXDLSLLKAL SEADAIASSE QEVRQILLEE AARLQKEVRF DGLGSVLIRL DATA SEQUENCE NESTGPKVXI CAHXDEVGFX VRSISREGAI DVLPVGNVRX AARQLQPVRI DATA SEQUENCE TTREECKIPG LLDGDRQGND VSAXRVDIGA RTYDEVXQAG IRPGDRVTFD DATA SEQUENCE TTFQVLPHQR VXGKAFDDRL SCYLLVTLLR ELHDAELPAE VWLVASSSEE DATA SEQUENCE VGLRGGQTAT RAVSPDVAIV LDTACWAKNF DYGAANHRQI GNGPXLVLSD DATA SEQUENCE KSLIAPPKLT AWIETVAAEI GVPLQADXFS NGGTDGGAVH LTGTGVPTLV DATA SEQUENCE XGPATRHGHC AASIADCRDI LQXEQLLSAL IQRLTRETVV QLTDFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.632 177.584 0.080 0.000 1.274 0 A CA 0.000 52.066 52.037 0.048 0.000 0.836 0 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 L N 1.079 122.346 121.223 0.072 0.000 2.141 3 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 3 L C 2.502 179.327 176.870 -0.074 0.000 1.094 3 L CA 1.532 56.381 54.840 0.014 0.000 0.763 3 L CB -0.418 41.716 42.059 0.124 0.000 0.908 3 L HN 0.364 nan 8.230 nan 0.000 0.437 4 S N 0.255 115.947 115.700 -0.013 0.000 2.382 4 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 4 S C 1.921 176.485 174.600 -0.060 0.000 1.027 4 S CA 1.014 59.194 58.200 -0.034 0.000 0.991 4 S CB -0.631 62.570 63.200 0.001 0.000 0.823 4 S HN 0.312 nan 8.310 nan 0.000 0.469 5 L N 0.906 122.125 121.223 -0.007 0.000 2.027 5 L HA 0.176 4.516 4.340 -0.000 0.000 0.206 5 L C 2.251 179.125 176.870 0.007 0.000 1.074 5 L CA 1.467 56.321 54.840 0.024 0.000 0.745 5 L CB -0.942 41.158 42.059 0.068 0.000 0.898 5 L HN 0.376 nan 8.230 nan 0.000 0.433 6 L N -0.116 121.073 121.223 -0.057 0.000 2.093 6 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 6 L C 2.543 179.050 176.870 -0.604 0.000 1.085 6 L CA 1.920 56.571 54.840 -0.316 0.000 0.755 6 L CB -0.924 40.785 42.059 -0.583 0.000 0.904 6 L HN 0.417 nan 8.230 nan 0.000 0.435 7 K N -0.653 119.271 120.400 -0.794 0.000 2.002 7 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 7 K C 2.013 178.487 176.600 -0.209 0.000 1.048 7 K CA 1.467 57.354 56.287 -0.668 0.000 0.930 7 K CB -0.269 32.023 32.500 -0.346 0.000 0.714 7 K HN 0.407 nan 8.250 nan 0.000 0.438 8 A N 1.415 124.160 122.820 -0.125 0.000 1.892 8 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 8 A C 2.181 179.759 177.584 -0.010 0.000 1.188 8 A CA 1.578 53.593 52.037 -0.037 0.000 0.631 8 A CB -0.683 18.303 19.000 -0.022 0.000 0.822 8 A HN 0.349 nan 8.150 nan 0.000 0.447 9 L N -0.922 120.291 121.223 -0.017 0.000 2.027 9 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 9 L C 2.965 179.875 176.870 0.066 0.000 1.074 9 L CA 1.500 56.357 54.840 0.028 0.000 0.745 9 L CB -0.435 41.649 42.059 0.041 0.000 0.898 9 L HN 0.522 nan 8.230 nan 0.000 0.433 10 S N -0.145 115.601 115.700 0.076 0.000 2.368 10 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 10 S C 1.778 176.481 174.600 0.173 0.000 1.030 10 S CA 1.514 59.841 58.200 0.211 0.000 0.999 10 S CB -0.132 63.310 63.200 0.405 0.000 0.844 10 S HN 0.453 nan 8.310 nan 0.000 0.459 11 E N 0.901 121.175 120.200 0.124 0.000 2.371 11 E HA 0.232 4.582 4.350 -0.000 0.000 0.194 11 E C 0.767 177.419 176.600 0.087 0.000 1.012 11 E CA 0.227 56.695 56.400 0.114 0.000 0.860 11 E CB -0.044 29.717 29.700 0.102 0.000 0.811 11 E HN 0.616 nan 8.360 nan 0.000 0.502 12 A N 2.029 124.893 122.820 0.073 0.000 2.531 12 A HA -0.005 4.314 4.320 -0.000 0.000 0.236 12 A C -0.342 177.283 177.584 0.069 0.000 1.062 12 A CA 0.105 52.178 52.037 0.061 0.000 0.760 12 A CB 0.251 19.283 19.000 0.054 0.000 0.995 12 A HN -0.040 nan 8.150 nan 0.000 0.501 13 D N 1.332 121.766 120.400 0.056 0.000 2.392 13 D HA 0.544 5.183 4.640 -0.000 0.000 0.228 13 D C -0.421 175.904 176.300 0.042 0.000 1.074 13 D CA 0.580 54.612 54.000 0.052 0.000 0.838 13 D CB 1.430 42.256 40.800 0.043 0.000 1.067 13 D HN 0.692 nan 8.370 nan 0.000 0.511 14 A N 3.032 125.880 122.820 0.045 0.000 2.442 14 A HA 0.629 4.949 4.320 -0.000 0.000 0.284 14 A C -0.345 177.261 177.584 0.037 0.000 1.058 14 A CA -0.785 51.277 52.037 0.041 0.000 0.738 14 A CB 0.647 19.679 19.000 0.053 0.000 1.242 14 A HN 0.564 nan 8.150 nan 0.000 0.421 15 I N -0.519 120.063 120.570 0.019 0.000 3.170 15 I HA 0.918 5.088 4.170 -0.000 0.000 0.312 15 I C 0.548 176.671 176.117 0.009 0.000 1.085 15 I CA -1.392 59.910 61.300 0.004 0.000 0.999 15 I CB 1.894 39.879 38.000 -0.026 0.000 1.233 15 I HN 0.753 nan 8.210 nan 0.000 0.467 16 A N 2.122 124.941 122.820 -0.002 0.000 2.598 16 A HA 0.250 4.570 4.320 -0.000 0.000 0.239 16 A C 1.141 178.725 177.584 0.001 0.000 1.032 16 A CA 0.975 53.013 52.037 0.001 0.000 0.760 16 A CB -0.648 18.343 19.000 -0.014 0.000 0.946 16 A HN 1.217 nan 8.150 nan 0.000 0.512 17 S N 0.311 116.015 115.700 0.006 0.000 2.769 17 S HA -0.172 4.297 4.470 -0.000 0.000 0.264 17 S C 0.531 175.131 174.600 0.000 0.000 1.288 17 S CA 1.602 59.803 58.200 0.002 0.000 1.378 17 S CB -1.475 61.723 63.200 -0.003 0.000 1.702 17 S HN 1.381 nan 8.310 nan 0.000 0.656 18 S N 0.613 116.316 115.700 0.005 0.000 2.216 18 S HA 0.383 4.852 4.470 -0.000 0.000 0.156 18 S C 0.040 174.649 174.600 0.016 0.000 1.665 18 S CA -0.606 57.597 58.200 0.005 0.000 1.262 18 S CB 1.091 64.292 63.200 0.003 0.000 1.207 18 S HN 0.404 nan 8.310 nan 0.000 0.427 19 E N 1.382 121.594 120.200 0.021 0.000 2.624 19 E HA 0.008 4.357 4.350 -0.000 0.000 0.210 19 E C 2.047 178.668 176.600 0.035 0.000 0.997 19 E CA -0.137 56.285 56.400 0.036 0.000 0.999 19 E CB 0.338 30.069 29.700 0.052 0.000 1.040 19 E HN 0.534 nan 8.360 nan 0.000 0.469 20 Q N 0.952 120.764 119.800 0.020 0.000 2.152 20 Q HA -0.267 4.072 4.340 -0.000 0.000 0.206 20 Q C 1.160 177.176 176.000 0.027 0.000 0.985 20 Q CA 1.562 57.375 55.803 0.017 0.000 0.863 20 Q CB -0.249 28.490 28.738 0.002 0.000 0.904 20 Q HN 0.398 nan 8.270 nan 0.000 0.422 21 E N 0.446 120.663 120.200 0.029 0.000 2.110 21 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 21 E C 2.206 178.829 176.600 0.038 0.000 0.988 21 E CA 1.485 57.904 56.400 0.032 0.000 0.804 21 E CB 0.098 29.818 29.700 0.033 0.000 0.745 21 E HN 0.230 nan 8.360 nan 0.000 0.458 22 V N 0.814 120.756 119.914 0.046 0.000 2.346 22 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 22 V C 2.373 178.502 176.094 0.057 0.000 1.037 22 V CA 1.561 63.892 62.300 0.051 0.000 1.029 22 V CB -0.424 31.435 31.823 0.059 0.000 0.663 22 V HN 0.159 nan 8.190 nan 0.000 0.454 23 R N 0.831 121.372 120.500 0.068 0.000 2.103 23 R HA -0.283 4.057 4.340 -0.000 0.000 0.242 23 R C 2.483 178.834 176.300 0.086 0.000 1.142 23 R CA 2.367 58.524 56.100 0.095 0.000 0.960 23 R CB -0.341 30.023 30.300 0.108 0.000 0.858 23 R HN 0.791 nan 8.270 nan 0.000 0.439 24 Q N 0.034 119.870 119.800 0.060 0.000 2.124 24 Q HA -0.166 4.173 4.340 -0.000 0.000 0.202 24 Q C 2.048 178.071 176.000 0.037 0.000 0.977 24 Q CA 1.827 57.660 55.803 0.049 0.000 0.850 24 Q CB -0.391 28.367 28.738 0.034 0.000 0.901 24 Q HN 0.464 nan 8.270 nan 0.000 0.429 25 I N 0.376 120.965 120.570 0.031 0.000 2.163 25 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 25 I C 1.979 178.102 176.117 0.010 0.000 1.085 25 I CA 0.783 62.092 61.300 0.016 0.000 1.347 25 I CB -0.292 37.717 38.000 0.015 0.000 1.044 25 I HN 0.232 nan 8.210 nan 0.000 0.408 26 L N -0.181 121.057 121.223 0.024 0.000 2.012 26 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 26 L C 2.353 179.231 176.870 0.014 0.000 1.073 26 L CA 1.752 56.602 54.840 0.017 0.000 0.748 26 L CB -1.203 40.879 42.059 0.039 0.000 0.891 26 L HN 0.184 nan 8.230 nan 0.000 0.431 27 L N -0.635 120.613 121.223 0.043 0.000 2.083 27 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 27 L C 2.528 179.407 176.870 0.015 0.000 1.083 27 L CA 1.417 56.284 54.840 0.045 0.000 0.752 27 L CB -0.945 41.172 42.059 0.096 0.000 0.899 27 L HN 0.349 nan 8.230 nan 0.000 0.433 28 E N -0.900 119.305 120.200 0.009 0.000 2.077 28 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 28 E C 2.067 178.649 176.600 -0.030 0.000 0.989 28 E CA 1.046 57.441 56.400 -0.008 0.000 0.800 28 E CB 0.080 29.776 29.700 -0.006 0.000 0.746 28 E HN 0.431 nan 8.360 nan 0.000 0.452 29 E N 0.147 120.325 120.200 -0.037 0.000 2.072 29 E HA -0.158 4.191 4.350 -0.000 0.000 0.191 29 E C 2.050 178.605 176.600 -0.075 0.000 0.985 29 E CA 1.016 57.378 56.400 -0.063 0.000 0.801 29 E CB -0.189 29.470 29.700 -0.068 0.000 0.750 29 E HN 0.245 nan 8.360 nan 0.000 0.452 30 A N 1.491 124.275 122.820 -0.061 0.000 1.930 30 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 30 A C 2.408 179.951 177.584 -0.068 0.000 1.175 30 A CA 1.777 53.771 52.037 -0.071 0.000 0.627 30 A CB -0.452 18.508 19.000 -0.067 0.000 0.815 30 A HN 0.255 nan 8.150 nan 0.000 0.443 31 A N -0.374 122.417 122.820 -0.048 0.000 1.898 31 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 31 A C 2.200 179.752 177.584 -0.053 0.000 1.181 31 A CA 1.637 53.650 52.037 -0.040 0.000 0.620 31 A CB -0.459 18.530 19.000 -0.019 0.000 0.819 31 A HN 0.492 nan 8.150 nan 0.000 0.442 32 R N -0.726 119.736 120.500 -0.064 0.000 2.127 32 R HA -0.016 4.324 4.340 -0.000 0.000 0.238 32 R C 0.990 177.220 176.300 -0.117 0.000 1.134 32 R CA 1.273 57.325 56.100 -0.080 0.000 0.975 32 R CB -0.255 29.994 30.300 -0.086 0.000 0.865 32 R HN 0.527 nan 8.270 nan 0.000 0.447 33 L N 0.204 121.343 121.223 -0.140 0.000 2.769 33 L HA 0.188 4.528 4.340 -0.000 0.000 0.240 33 L C -0.068 176.741 176.870 -0.102 0.000 1.163 33 L CA -0.085 54.641 54.840 -0.191 0.000 0.962 33 L CB 0.294 42.182 42.059 -0.285 0.000 1.258 33 L HN 0.202 nan 8.230 nan 0.000 0.513 34 Q N 0.216 119.971 119.800 -0.074 0.000 2.468 34 Q HA -0.218 4.122 4.340 -0.000 0.000 0.289 34 Q C -0.136 175.832 176.000 -0.053 0.000 1.299 34 Q CA 0.724 56.497 55.803 -0.049 0.000 0.838 34 Q CB -1.113 27.605 28.738 -0.033 0.000 1.195 34 Q HN 0.259 nan 8.270 nan 0.000 0.456 35 K N 1.959 122.317 120.400 -0.069 0.000 2.138 35 K HA 0.152 4.472 4.320 -0.000 0.000 0.263 35 K C -0.113 176.430 176.600 -0.095 0.000 0.965 35 K CA -0.614 55.621 56.287 -0.088 0.000 0.868 35 K CB 0.831 33.271 32.500 -0.101 0.000 1.083 35 K HN 0.106 nan 8.250 nan 0.000 0.443 36 E N 2.732 122.864 120.200 -0.114 0.000 2.366 36 E HA 0.073 4.423 4.350 -0.000 0.000 0.266 36 E C -0.695 175.824 176.600 -0.135 0.000 1.015 36 E CA -0.248 56.088 56.400 -0.108 0.000 0.906 36 E CB 0.514 30.151 29.700 -0.105 0.000 0.979 36 E HN 0.089 nan 8.360 nan 0.000 0.443 37 V N 4.405 124.238 119.914 -0.136 0.000 2.448 37 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 37 V C 0.287 176.185 176.094 -0.326 0.000 1.025 37 V CA -0.773 61.387 62.300 -0.232 0.000 0.859 37 V CB 1.405 33.060 31.823 -0.280 0.000 0.988 37 V HN 0.584 nan 8.190 nan 0.000 0.431 38 R N 3.015 123.325 120.500 -0.317 0.000 2.873 38 R HA 0.809 5.149 4.340 -0.000 0.000 0.264 38 R C -1.559 174.421 176.300 -0.533 0.000 1.026 38 R CA -0.536 55.387 56.100 -0.296 0.000 1.002 38 R CB 2.157 32.475 30.300 0.029 0.000 1.174 38 R HN 0.558 nan 8.270 nan 0.000 0.488 39 F N -0.049 119.943 119.950 0.071 0.000 2.588 39 F HA 0.264 4.791 4.527 -0.000 0.000 0.314 39 F C 0.153 175.971 175.800 0.030 0.000 1.069 39 F CA -1.046 56.984 58.000 0.050 0.000 0.931 39 F CB 1.534 40.557 39.000 0.039 0.000 1.260 39 F HN 0.562 nan 8.300 nan 0.000 0.465 40 D N 0.301 120.830 120.400 0.215 0.000 2.478 40 D HA 0.269 4.908 4.640 -0.000 0.000 0.269 40 D C 1.316 177.683 176.300 0.111 0.000 1.232 40 D CA -0.516 53.556 54.000 0.119 0.000 1.059 40 D CB 0.415 41.256 40.800 0.068 0.000 1.104 40 D HN 0.600 nan 8.370 nan 0.000 0.566 41 G N -1.092 107.745 108.800 0.061 0.000 2.509 41 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.218 41 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.218 41 G C 1.133 176.048 174.900 0.025 0.000 1.124 41 G CA 0.271 45.393 45.100 0.036 0.000 0.776 41 G HN 0.313 nan 8.290 nan 0.000 0.547 42 L N -0.126 121.119 121.223 0.037 0.000 2.607 42 L HA 0.373 4.712 4.340 -0.000 0.000 0.228 42 L C 1.994 178.883 176.870 0.032 0.000 1.123 42 L CA 0.829 55.685 54.840 0.028 0.000 0.890 42 L CB 0.277 42.355 42.059 0.032 0.000 1.103 42 L HN 0.328 nan 8.230 nan 0.000 0.468 43 G N -1.577 107.255 108.800 0.055 0.000 2.157 43 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.239 43 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.239 43 G C 0.500 175.515 174.900 0.192 0.000 0.982 43 G CA 0.254 45.391 45.100 0.062 0.000 0.650 43 G HN 0.259 nan 8.290 nan 0.000 0.527 44 S N -0.400 115.407 115.700 0.178 0.000 2.558 44 S HA 0.370 4.839 4.470 -0.000 0.000 0.288 44 S C 0.700 175.453 174.600 0.254 0.000 1.318 44 S CA 0.042 58.350 58.200 0.179 0.000 1.056 44 S CB 1.899 65.172 63.200 0.122 0.000 0.853 44 S HN 0.713 nan 8.310 nan 0.000 0.505 45 V N 4.768 124.800 119.914 0.197 0.000 2.383 45 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 45 V C -0.565 175.564 176.094 0.058 0.000 1.036 45 V CA -0.614 61.756 62.300 0.118 0.000 0.889 45 V CB 0.825 32.722 31.823 0.123 0.000 0.985 45 V HN 0.527 nan 8.190 nan 0.000 0.459 46 L N 7.187 128.411 121.223 0.001 0.000 2.295 46 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 46 L C -0.251 176.710 176.870 0.152 0.000 1.018 46 L CA -0.341 54.594 54.840 0.158 0.000 0.841 46 L CB 1.029 43.207 42.059 0.200 0.000 1.218 46 L HN 0.465 nan 8.230 nan 0.000 0.424 47 I N 3.329 123.967 120.570 0.113 0.000 2.330 47 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 47 I C 0.604 176.541 176.117 -0.300 0.000 1.001 47 I CA -0.559 60.693 61.300 -0.081 0.000 1.193 47 I CB 1.222 39.175 38.000 -0.079 0.000 1.345 47 I HN 0.479 nan 8.210 nan 0.000 0.461 48 R N 6.284 126.371 120.500 -0.689 0.000 2.291 48 R HA 0.204 4.543 4.340 -0.000 0.000 0.333 48 R C 0.919 176.878 176.300 -0.568 0.000 1.082 48 R CA -0.165 55.235 56.100 -1.166 0.000 0.948 48 R CB 0.582 30.074 30.300 -1.346 0.000 1.009 48 R HN 0.802 nan 8.270 nan 0.000 0.460 49 L N 3.893 124.849 121.223 -0.446 0.000 2.056 49 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 49 L C 0.294 177.043 176.870 -0.202 0.000 1.078 49 L CA 1.900 56.599 54.840 -0.235 0.000 0.749 49 L CB -0.077 41.888 42.059 -0.158 0.000 0.901 49 L HN 0.811 nan 8.230 nan 0.000 0.433 50 N N -2.387 116.166 118.700 -0.244 0.000 3.039 50 N HA 0.244 4.984 4.740 -0.000 0.000 0.257 50 N C -1.490 173.923 175.510 -0.160 0.000 1.497 50 N CA -0.936 52.017 53.050 -0.161 0.000 0.861 50 N CB 1.300 39.724 38.487 -0.105 0.000 1.479 50 N HN -0.125 nan 8.380 nan 0.000 0.547 51 E N 0.128 120.272 120.200 -0.094 0.000 2.158 51 E HA 0.516 4.866 4.350 -0.000 0.000 0.271 51 E C -1.528 175.055 176.600 -0.028 0.000 0.911 51 E CA -0.787 55.580 56.400 -0.055 0.000 0.767 51 E CB 1.943 31.619 29.700 -0.040 0.000 1.120 51 E HN 0.461 nan 8.360 nan 0.000 0.405 52 S N 0.732 116.429 115.700 -0.004 0.000 2.550 52 S HA 0.233 4.703 4.470 -0.000 0.000 0.270 52 S C 0.250 174.864 174.600 0.022 0.000 1.145 52 S CA -0.502 57.701 58.200 0.005 0.000 0.852 52 S CB 1.416 64.618 63.200 0.004 0.000 1.119 52 S HN 0.551 nan 8.310 nan 0.000 0.465 53 T N 0.718 115.281 114.554 0.015 0.000 3.107 53 T HA 0.362 4.711 4.350 -0.000 0.000 0.249 53 T C 1.058 175.768 174.700 0.016 0.000 1.096 53 T CA 0.343 62.454 62.100 0.018 0.000 1.012 53 T CB -0.287 68.587 68.868 0.010 0.000 0.977 53 T HN 0.777 nan 8.240 nan 0.000 0.527 54 G N 2.641 111.450 108.800 0.015 0.000 2.588 54 G HA2 0.512 4.472 3.960 -0.000 0.000 0.278 54 G HA3 0.512 4.472 3.960 -0.000 0.000 0.278 54 G C -2.505 172.408 174.900 0.022 0.000 1.307 54 G CA -1.472 43.634 45.100 0.011 0.000 1.016 54 G HN 0.211 nan 8.290 nan 0.000 0.503 55 P HA 0.154 nan 4.420 nan 0.000 0.269 55 P C -0.585 176.745 177.300 0.051 0.000 1.209 55 P CA -0.048 63.062 63.100 0.016 0.000 0.776 55 P CB 0.731 32.423 31.700 -0.013 0.000 0.876 56 K N 1.391 121.830 120.400 0.066 0.000 2.312 56 K HA 0.324 4.644 4.320 -0.000 0.000 0.287 56 K C -0.047 176.617 176.600 0.106 0.000 1.062 56 K CA -0.420 55.940 56.287 0.121 0.000 0.934 56 K CB 0.430 32.986 32.500 0.092 0.000 1.027 56 K HN 0.221 nan 8.250 nan 0.000 0.478 60 C N 5.990 125.345 119.300 0.092 0.000 2.369 60 C HA 0.952 5.412 4.460 -0.000 0.000 0.322 60 C C 0.340 175.390 174.990 0.100 0.000 1.258 60 C CA 0.210 59.287 59.018 0.098 0.000 1.487 60 C CB 0.572 28.372 27.740 0.100 0.000 2.165 60 C HN 0.964 nan 8.230 nan 0.000 0.483 61 A N 3.957 126.834 122.820 0.095 0.000 2.430 61 A HA 0.901 5.221 4.320 -0.000 0.000 0.300 61 A C -0.796 176.863 177.584 0.125 0.000 1.124 61 A CA -0.495 51.588 52.037 0.078 0.000 0.766 61 A CB 0.982 19.999 19.000 0.029 0.000 1.328 61 A HN 1.130 nan 8.150 nan 0.000 0.424 65 E N -0.510 119.753 120.200 0.106 0.000 2.320 65 E HA 0.591 4.940 4.350 -0.000 0.000 0.264 65 E C -0.041 176.550 176.600 -0.014 0.000 0.923 65 E CA -1.153 55.300 56.400 0.088 0.000 0.796 65 E CB 2.278 32.036 29.700 0.097 0.000 1.262 65 E HN 0.453 nan 8.360 nan 0.000 0.428 66 V N -0.834 119.029 119.914 -0.084 0.000 2.811 66 V HA 0.726 4.846 4.120 -0.000 0.000 0.302 66 V C 0.384 176.342 176.094 -0.227 0.000 1.063 66 V CA 0.791 62.966 62.300 -0.208 0.000 1.088 66 V CB 0.342 31.960 31.823 -0.342 0.000 0.982 66 V HN 0.952 nan 8.190 nan 0.000 0.485 67 G N 2.705 111.240 108.800 -0.442 0.000 2.529 67 G HA2 0.656 4.616 3.960 -0.000 0.000 0.238 67 G HA3 0.656 4.616 3.960 -0.000 0.000 0.238 67 G C -1.546 172.733 174.900 -1.035 0.000 1.207 67 G CA -0.632 44.057 45.100 -0.684 0.000 0.928 67 G HN 0.738 nan 8.290 nan 0.000 0.495 71 R N 1.874 122.383 120.500 0.014 0.000 2.142 71 R HA 0.494 4.834 4.340 -0.000 0.000 0.204 71 R C 0.572 176.886 176.300 0.023 0.000 1.059 71 R CA 1.054 57.165 56.100 0.019 0.000 1.055 71 R CB 0.777 31.090 30.300 0.021 0.000 0.976 71 R HN 0.688 nan 8.270 nan 0.000 0.483 72 S N -0.723 114.991 115.700 0.024 0.000 2.552 72 S HA 0.495 4.965 4.470 -0.000 0.000 0.272 72 S C -1.864 172.764 174.600 0.046 0.000 1.150 72 S CA -0.727 57.499 58.200 0.044 0.000 0.849 72 S CB 1.327 64.552 63.200 0.042 0.000 1.113 72 S HN 0.122 nan 8.310 nan 0.000 0.458 73 I N 3.170 123.798 120.570 0.097 0.000 2.418 73 I HA 0.414 4.583 4.170 -0.000 0.000 0.287 73 I C 0.418 176.663 176.117 0.215 0.000 1.008 73 I CA -0.190 61.170 61.300 0.101 0.000 1.104 73 I CB 2.035 40.023 38.000 -0.020 0.000 1.264 73 I HN 0.629 nan 8.210 nan 0.000 0.438 74 S N 5.614 121.397 115.700 0.137 0.000 2.645 74 S HA 0.364 4.834 4.470 -0.000 0.000 0.266 74 S C 1.312 176.012 174.600 0.166 0.000 1.258 74 S CA -0.591 57.681 58.200 0.119 0.000 0.990 74 S CB 0.849 64.083 63.200 0.057 0.000 0.967 74 S HN 0.750 nan 8.310 nan 0.000 0.556 75 R N 0.214 120.768 120.500 0.090 0.000 2.200 75 R HA -0.071 4.268 4.340 -0.000 0.000 0.234 75 R C 0.807 177.157 176.300 0.083 0.000 1.127 75 R CA 1.660 57.806 56.100 0.076 0.000 0.989 75 R CB -0.606 29.698 30.300 0.006 0.000 0.869 75 R HN 0.642 nan 8.270 nan 0.000 0.459 76 E N 0.121 120.357 120.200 0.061 0.000 2.489 76 E HA 0.122 4.472 4.350 -0.000 0.000 0.193 76 E C 0.905 177.529 176.600 0.039 0.000 1.057 76 E CA 0.754 57.178 56.400 0.041 0.000 0.866 76 E CB 0.666 30.380 29.700 0.023 0.000 0.916 76 E HN 0.612 nan 8.360 nan 0.000 0.500 77 G N 0.145 108.979 108.800 0.056 0.000 2.143 77 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 77 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 77 G C 0.393 175.293 174.900 0.001 0.000 0.981 77 G CA 0.014 45.127 45.100 0.021 0.000 0.665 77 G HN 0.514 nan 8.290 nan 0.000 0.528 78 A N -0.157 122.670 122.820 0.011 0.000 2.440 78 A HA 0.672 4.992 4.320 -0.000 0.000 0.251 78 A C 0.462 178.041 177.584 -0.007 0.000 1.089 78 A CA 0.137 52.172 52.037 -0.004 0.000 0.779 78 A CB 0.279 19.279 19.000 -0.001 0.000 1.022 78 A HN 0.835 nan 8.150 nan 0.000 0.492 79 I N 3.014 123.568 120.570 -0.028 0.000 2.388 79 I HA 0.146 4.316 4.170 -0.000 0.000 0.281 79 I C -0.760 175.336 176.117 -0.035 0.000 1.046 79 I CA -0.638 60.642 61.300 -0.033 0.000 1.187 79 I CB 0.921 38.891 38.000 -0.050 0.000 1.351 79 I HN 0.521 nan 8.210 nan 0.000 0.472 80 D N 6.018 126.409 120.400 -0.016 0.000 2.455 80 D HA 0.229 4.869 4.640 -0.000 0.000 0.241 80 D C 0.031 176.322 176.300 -0.015 0.000 1.138 80 D CA 0.333 54.324 54.000 -0.015 0.000 0.877 80 D CB 1.413 42.215 40.800 0.003 0.000 1.187 80 D HN 0.273 nan 8.370 nan 0.000 0.451 81 V N -0.486 119.416 119.914 -0.021 0.000 3.040 81 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 81 V C -0.586 175.541 176.094 0.055 0.000 1.115 81 V CA -1.049 61.257 62.300 0.009 0.000 0.998 81 V CB 1.875 33.682 31.823 -0.027 0.000 1.042 81 V HN 0.347 nan 8.190 nan 0.000 0.433 82 L N 2.952 124.233 121.223 0.096 0.000 2.342 82 L HA 0.658 4.998 4.340 -0.000 0.000 0.271 82 L C -2.362 174.612 176.870 0.174 0.000 1.008 82 L CA -1.944 52.964 54.840 0.114 0.000 0.818 82 L CB 2.796 44.891 42.059 0.060 0.000 1.296 82 L HN 0.522 nan 8.230 nan 0.000 0.427 83 P HA 0.092 nan 4.420 nan 0.000 0.271 83 P C -0.972 176.279 177.300 -0.082 0.000 1.216 83 P CA -0.179 62.928 63.100 0.011 0.000 0.776 83 P CB 1.296 33.009 31.700 0.022 0.000 0.881 84 V N 2.788 122.582 119.914 -0.200 0.000 2.350 84 V HA 0.634 4.753 4.120 -0.000 0.000 0.285 84 V C 0.722 176.704 176.094 -0.186 0.000 1.014 84 V CA 0.426 62.638 62.300 -0.147 0.000 0.831 84 V CB 0.293 32.041 31.823 -0.126 0.000 1.000 84 V HN 1.137 nan 8.190 nan 0.000 0.433 85 G N 4.909 113.628 108.800 -0.135 0.000 2.756 85 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.678 85 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.678 85 G C -0.414 174.405 174.900 -0.135 0.000 1.349 85 G CA -0.478 44.531 45.100 -0.151 0.000 0.847 85 G HN 0.779 nan 8.290 nan 0.000 0.548 86 N N 0.068 118.705 118.700 -0.106 0.000 2.739 86 N HA 0.368 5.108 4.740 -0.000 0.000 0.266 86 N C 0.333 175.860 175.510 0.027 0.000 1.168 86 N CA -0.387 52.666 53.050 0.005 0.000 1.055 86 N CB 0.957 39.513 38.487 0.115 0.000 1.393 86 N HN 0.550 nan 8.380 nan 0.000 0.514 87 V N 2.437 122.337 119.914 -0.023 0.000 2.572 87 V HA 0.067 4.187 4.120 -0.000 0.000 0.291 87 V C 1.310 177.487 176.094 0.139 0.000 1.039 87 V CA -0.378 61.956 62.300 0.057 0.000 1.055 87 V CB 0.299 32.114 31.823 -0.013 0.000 0.969 87 V HN 0.596 nan 8.190 nan 0.000 0.482 91 A N 0.033 122.920 122.820 0.112 0.000 2.630 91 A HA 0.516 4.836 4.320 -0.000 0.000 0.290 91 A C 0.963 178.743 177.584 0.326 0.000 1.267 91 A CA 0.025 52.164 52.037 0.170 0.000 0.950 91 A CB -0.233 18.853 19.000 0.143 0.000 1.144 91 A HN 0.286 nan 8.150 nan 0.000 0.527 92 R N -0.339 120.289 120.500 0.213 0.000 2.565 92 R HA 0.225 4.565 4.340 -0.000 0.000 0.347 92 R C -0.543 175.797 176.300 0.067 0.000 1.010 92 R CA 0.123 56.331 56.100 0.180 0.000 1.126 92 R CB 0.651 31.057 30.300 0.176 0.000 1.331 92 R HN 0.456 nan 8.270 nan 0.000 0.552 93 Q N 0.882 120.723 119.800 0.068 0.000 2.292 93 Q HA 0.330 4.670 4.340 -0.000 0.000 0.270 93 Q C -0.555 175.461 176.000 0.026 0.000 1.024 93 Q CA -0.592 55.228 55.803 0.028 0.000 0.768 93 Q CB 2.416 31.169 28.738 0.025 0.000 1.250 93 Q HN 0.137 nan 8.270 nan 0.000 0.447 94 L N 2.157 123.384 121.223 0.005 0.000 3.677 94 L HA -0.267 4.073 4.340 -0.000 0.000 0.464 94 L C -0.665 176.221 176.870 0.027 0.000 1.278 94 L CA 0.553 55.396 54.840 0.005 0.000 0.806 94 L CB -1.280 40.782 42.059 0.004 0.000 1.610 94 L HN 0.626 nan 8.230 nan 0.000 0.867 95 Q N 0.248 120.074 119.800 0.044 0.000 2.325 95 Q HA 0.453 4.793 4.340 -0.000 0.000 0.262 95 Q C -2.178 173.873 176.000 0.086 0.000 0.968 95 Q CA -1.975 53.896 55.803 0.113 0.000 0.877 95 Q CB 1.607 30.512 28.738 0.277 0.000 1.253 95 Q HN 0.016 nan 8.270 nan 0.000 0.448 96 P HA -0.008 nan 4.420 nan 0.000 0.264 96 P C -0.566 176.800 177.300 0.110 0.000 1.193 96 P CA 0.133 63.277 63.100 0.074 0.000 0.763 96 P CB 0.648 32.389 31.700 0.068 0.000 0.810 97 V N 1.381 121.317 119.914 0.037 0.000 3.167 97 V HA 0.845 4.965 4.120 -0.000 0.000 0.310 97 V C -0.856 175.242 176.094 0.007 0.000 1.207 97 V CA -1.281 61.026 62.300 0.012 0.000 1.059 97 V CB 2.595 34.359 31.823 -0.098 0.000 1.079 97 V HN 0.567 nan 8.190 nan 0.000 0.446 98 R N 0.711 121.215 120.500 0.006 0.000 2.698 98 R HA 0.814 5.153 4.340 -0.000 0.000 0.275 98 R C -1.685 174.614 176.300 -0.002 0.000 1.001 98 R CA -0.883 55.220 56.100 0.005 0.000 0.896 98 R CB 2.205 32.518 30.300 0.022 0.000 1.218 98 R HN 0.715 nan 8.270 nan 0.000 0.462 99 I N 1.780 122.345 120.570 -0.008 0.000 2.377 99 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 99 I C -0.381 175.734 176.117 -0.004 0.000 0.987 99 I CA -0.861 60.433 61.300 -0.010 0.000 1.185 99 I CB 2.353 40.340 38.000 -0.022 0.000 1.341 99 I HN 0.616 nan 8.210 nan 0.000 0.455 100 T N 3.757 118.311 114.554 -0.000 0.000 2.758 100 T HA 0.329 4.678 4.350 -0.000 0.000 0.285 100 T C 0.366 175.064 174.700 -0.004 0.000 0.981 100 T CA -0.673 61.428 62.100 0.001 0.000 0.965 100 T CB 1.101 69.973 68.868 0.007 0.000 0.927 100 T HN 0.742 nan 8.240 nan 0.000 0.448 101 T N 1.116 115.665 114.554 -0.008 0.000 2.788 101 T HA 0.327 4.676 4.350 -0.000 0.000 0.280 101 T C 1.433 176.128 174.700 -0.009 0.000 0.984 101 T CA -0.836 61.256 62.100 -0.012 0.000 0.972 101 T CB 0.875 69.733 68.868 -0.017 0.000 1.039 101 T HN 0.490 nan 8.240 nan 0.000 0.530 102 R N 0.193 120.687 120.500 -0.010 0.000 2.152 102 R HA -0.045 4.294 4.340 -0.000 0.000 0.232 102 R C 1.726 178.022 176.300 -0.007 0.000 1.117 102 R CA 1.449 57.544 56.100 -0.009 0.000 0.981 102 R CB -0.267 30.028 30.300 -0.009 0.000 0.870 102 R HN 0.725 nan 8.270 nan 0.000 0.451 103 E N 0.556 120.751 120.200 -0.008 0.000 2.476 103 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 103 E C -0.222 176.376 176.600 -0.004 0.000 1.064 103 E CA 0.045 56.441 56.400 -0.006 0.000 0.866 103 E CB 0.240 29.935 29.700 -0.007 0.000 0.952 103 E HN 0.076 nan 8.360 nan 0.000 0.492 104 E N -1.444 118.755 120.200 -0.003 0.000 2.971 104 E HA -0.223 4.127 4.350 -0.000 0.000 0.278 104 E C -0.515 176.086 176.600 0.002 0.000 1.009 104 E CA 0.584 56.985 56.400 0.001 0.000 0.862 104 E CB -2.780 26.921 29.700 0.003 0.000 1.436 104 E HN 0.328 nan 8.360 nan 0.000 0.434 105 C N 0.850 120.149 119.300 -0.002 0.000 2.539 105 C HA 0.396 4.856 4.460 -0.000 0.000 0.392 105 C C 1.093 176.083 174.990 -0.001 0.000 1.269 105 C CA -0.339 58.678 59.018 -0.001 0.000 2.250 105 C CB 0.404 28.140 27.740 -0.006 0.000 2.584 105 C HN 0.104 nan 8.230 nan 0.000 0.589 106 K N 2.137 122.539 120.400 0.002 0.000 2.394 106 K HA 0.575 4.895 4.320 -0.000 0.000 0.260 106 K C -1.304 175.297 176.600 0.001 0.000 0.967 106 K CA -0.146 56.144 56.287 0.005 0.000 0.855 106 K CB 1.108 33.616 32.500 0.013 0.000 1.101 106 K HN 0.471 nan 8.250 nan 0.000 0.433 107 I N 5.697 126.264 120.570 -0.005 0.000 2.330 107 I HA 0.240 4.409 4.170 -0.000 0.000 0.289 107 I C -2.072 174.039 176.117 -0.009 0.000 1.001 107 I CA -2.272 59.022 61.300 -0.009 0.000 1.193 107 I CB 1.175 39.164 38.000 -0.019 0.000 1.345 107 I HN 0.391 nan 8.210 nan 0.000 0.461 108 P HA 0.416 nan 4.420 nan 0.000 0.274 108 P C -0.188 177.105 177.300 -0.013 0.000 1.231 108 P CA -0.153 62.946 63.100 -0.002 0.000 0.790 108 P CB 1.326 33.029 31.700 0.005 0.000 0.951 109 G N 0.462 109.252 108.800 -0.017 0.000 2.608 109 G HA2 0.499 4.458 3.960 -0.000 0.000 0.291 109 G HA3 0.499 4.458 3.960 -0.000 0.000 0.291 109 G C -2.270 172.610 174.900 -0.032 0.000 1.425 109 G CA -0.581 44.500 45.100 -0.030 0.000 0.787 109 G HN 0.520 nan 8.290 nan 0.000 0.484 110 L N 0.591 121.789 121.223 -0.041 0.000 2.298 110 L HA 0.710 5.050 4.340 -0.000 0.000 0.284 110 L C -0.388 176.434 176.870 -0.079 0.000 1.013 110 L CA -0.806 54.008 54.840 -0.042 0.000 0.824 110 L CB 1.384 43.427 42.059 -0.027 0.000 1.221 110 L HN 0.567 nan 8.230 nan 0.000 0.418 111 L N 4.618 125.774 121.223 -0.112 0.000 2.349 111 L HA 0.514 4.854 4.340 -0.000 0.000 0.275 111 L C -0.877 175.919 176.870 -0.123 0.000 1.115 111 L CA 0.275 55.002 54.840 -0.189 0.000 0.820 111 L CB 0.932 42.772 42.059 -0.365 0.000 1.135 111 L HN 0.711 nan 8.230 nan 0.000 0.445 112 D N 2.512 122.840 120.400 -0.118 0.000 2.661 112 D HA 0.748 5.388 4.640 -0.000 0.000 0.228 112 D C -0.802 175.455 176.300 -0.071 0.000 1.183 112 D CA -0.079 53.878 54.000 -0.071 0.000 0.844 112 D CB 2.284 43.058 40.800 -0.044 0.000 1.555 112 D HN 0.698 nan 8.370 nan 0.000 0.453 113 G N 0.412 109.189 108.800 -0.038 0.000 2.658 113 G HA2 0.422 4.382 3.960 -0.000 0.000 0.292 113 G HA3 0.422 4.382 3.960 -0.000 0.000 0.292 113 G C -1.329 173.568 174.900 -0.006 0.000 1.320 113 G CA -0.548 44.539 45.100 -0.022 0.000 0.933 113 G HN 0.362 nan 8.290 nan 0.000 0.476 114 D N 0.105 120.505 120.400 -0.000 0.000 2.317 114 D HA 0.270 4.909 4.640 -0.000 0.000 0.234 114 D C 0.028 176.335 176.300 0.011 0.000 1.112 114 D CA -0.346 53.656 54.000 0.004 0.000 0.840 114 D CB 1.199 42.000 40.800 0.003 0.000 1.078 114 D HN 0.315 nan 8.370 nan 0.000 0.486 115 R N 3.278 123.784 120.500 0.011 0.000 2.265 115 R HA 0.213 4.553 4.340 -0.000 0.000 0.314 115 R C -0.484 175.823 176.300 0.011 0.000 1.053 115 R CA -0.282 55.826 56.100 0.014 0.000 0.931 115 R CB 0.592 30.901 30.300 0.014 0.000 1.024 115 R HN 0.413 nan 8.270 nan 0.000 0.457 116 Q N 3.470 123.278 119.800 0.013 0.000 2.464 116 Q HA 0.234 4.574 4.340 -0.000 0.000 0.256 116 Q C 0.072 176.078 176.000 0.011 0.000 1.020 116 Q CA 0.087 55.896 55.803 0.011 0.000 0.716 116 Q CB 2.021 30.765 28.738 0.010 0.000 1.230 116 Q HN 1.090 nan 8.270 nan 0.000 0.494 117 G N 3.428 112.233 108.800 0.009 0.000 2.543 117 G HA2 -0.431 3.528 3.960 -0.000 0.000 0.286 117 G HA3 -0.431 3.528 3.960 -0.000 0.000 0.286 117 G C 0.679 175.586 174.900 0.010 0.000 1.153 117 G CA 0.680 45.785 45.100 0.009 0.000 0.968 117 G HN 0.601 nan 8.290 nan 0.000 0.544 118 N N 1.802 120.508 118.700 0.010 0.000 2.142 118 N HA 0.100 4.839 4.740 -0.000 0.000 0.186 118 N C 0.596 176.117 175.510 0.019 0.000 1.023 118 N CA 1.443 54.500 53.050 0.012 0.000 0.852 118 N CB -0.010 38.483 38.487 0.009 0.000 0.998 118 N HN 0.553 nan 8.380 nan 0.000 0.424 119 D N 0.211 120.623 120.400 0.020 0.000 2.345 119 D HA 0.144 4.784 4.640 -0.000 0.000 0.247 119 D C -0.521 175.797 176.300 0.030 0.000 1.108 119 D CA 0.073 54.089 54.000 0.027 0.000 0.894 119 D CB 1.888 42.702 40.800 0.024 0.000 1.203 119 D HN -0.207 nan 8.370 nan 0.000 0.430 120 V N 2.071 122.009 119.914 0.041 0.000 2.444 120 V HA 0.372 4.492 4.120 -0.000 0.000 0.294 120 V C 0.098 176.220 176.094 0.047 0.000 1.022 120 V CA -0.306 62.019 62.300 0.042 0.000 0.850 120 V CB 1.637 33.491 31.823 0.053 0.000 0.992 120 V HN 0.534 nan 8.190 nan 0.000 0.426 121 S N 2.260 117.980 115.700 0.034 0.000 2.851 121 S HA 0.954 5.424 4.470 -0.000 0.000 0.313 121 S C 0.118 174.730 174.600 0.019 0.000 1.163 121 S CA -0.029 58.190 58.200 0.033 0.000 0.850 121 S CB 1.750 64.968 63.200 0.029 0.000 1.245 121 S HN 1.868 nan 8.310 nan 0.000 0.558 125 V N 1.425 121.268 119.914 -0.117 0.000 2.483 125 V HA 0.319 4.439 4.120 -0.000 0.000 0.295 125 V C -0.626 175.423 176.094 -0.076 0.000 1.035 125 V CA -0.475 61.754 62.300 -0.118 0.000 0.896 125 V CB 1.795 33.540 31.823 -0.131 0.000 0.986 125 V HN 0.600 nan 8.190 nan 0.000 0.447 126 D N 3.624 123.985 120.400 -0.065 0.000 2.381 126 D HA 0.396 5.036 4.640 -0.000 0.000 0.235 126 D C 0.428 176.705 176.300 -0.040 0.000 1.068 126 D CA -0.463 53.510 54.000 -0.045 0.000 0.832 126 D CB 1.552 42.330 40.800 -0.036 0.000 1.101 126 D HN 0.547 nan 8.370 nan 0.000 0.515 127 I N 0.627 121.176 120.570 -0.036 0.000 3.941 127 I HA 0.477 4.647 4.170 -0.000 0.000 0.335 127 I C 1.116 177.219 176.117 -0.023 0.000 1.402 127 I CA -0.316 60.966 61.300 -0.030 0.000 1.112 127 I CB 0.341 38.320 38.000 -0.034 0.000 1.043 127 I HN 0.485 nan 8.210 nan 0.000 0.395 128 G N 1.396 110.184 108.800 -0.021 0.000 2.157 128 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 128 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 128 G C 0.426 175.318 174.900 -0.014 0.000 0.979 128 G CA -0.019 45.072 45.100 -0.015 0.000 0.650 128 G HN 0.939 nan 8.290 nan 0.000 0.529 129 A N -0.449 122.361 122.820 -0.017 0.000 2.351 129 A HA 0.768 5.088 4.320 -0.000 0.000 0.257 129 A C 1.210 178.791 177.584 -0.005 0.000 1.087 129 A CA 0.620 52.648 52.037 -0.015 0.000 0.798 129 A CB 0.356 19.341 19.000 -0.025 0.000 1.033 129 A HN 0.455 nan 8.150 nan 0.000 0.488 130 R N -0.500 120.001 120.500 0.001 0.000 2.419 130 R HA 0.148 4.487 4.340 -0.000 0.000 0.235 130 R C -0.093 176.221 176.300 0.022 0.000 0.899 130 R CA 0.950 57.055 56.100 0.009 0.000 1.048 130 R CB 0.555 30.860 30.300 0.008 0.000 1.182 130 R HN 0.870 nan 8.270 nan 0.000 0.544 131 T N -4.275 110.296 114.554 0.029 0.000 2.883 131 T HA 0.128 4.478 4.350 -0.000 0.000 0.301 131 T C 0.325 175.074 174.700 0.082 0.000 1.158 131 T CA -0.847 61.291 62.100 0.062 0.000 1.007 131 T CB 1.399 70.305 68.868 0.063 0.000 1.186 131 T HN 0.065 nan 8.240 nan 0.000 0.499 132 Y N 1.531 121.827 120.300 -0.007 0.000 2.102 132 Y HA -0.221 4.329 4.550 -0.000 0.000 0.280 132 Y C 1.892 177.788 175.900 -0.006 0.000 1.178 132 Y CA 2.520 60.616 58.100 -0.007 0.000 1.146 132 Y CB -0.406 38.050 38.460 -0.006 0.000 0.968 132 Y HN 0.758 nan 8.280 nan 0.000 0.504 133 D N 0.010 120.497 120.400 0.144 0.000 2.144 133 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 133 D C 2.042 178.319 176.300 -0.038 0.000 0.984 133 D CA 1.616 55.649 54.000 0.055 0.000 0.834 133 D CB -0.284 40.574 40.800 0.096 0.000 0.955 133 D HN 0.575 nan 8.370 nan 0.000 0.465 134 E N 0.195 120.381 120.200 -0.025 0.000 2.085 134 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 134 E C 0.949 177.504 176.600 -0.074 0.000 0.994 134 E CA 0.418 56.795 56.400 -0.038 0.000 0.801 134 E CB 0.192 29.880 29.700 -0.020 0.000 0.743 134 E HN 0.067 nan 8.360 nan 0.000 0.453 138 A N 0.675 123.463 122.820 -0.053 0.000 2.239 138 A HA 0.410 4.730 4.320 -0.000 0.000 0.209 138 A C 1.543 179.102 177.584 -0.042 0.000 1.171 138 A CA 1.526 53.537 52.037 -0.043 0.000 0.768 138 A CB -0.462 18.511 19.000 -0.046 0.000 0.790 138 A HN 0.664 nan 8.150 nan 0.000 0.478 139 G N -1.260 107.510 108.800 -0.050 0.000 2.175 139 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 139 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 139 G C 0.124 174.995 174.900 -0.049 0.000 0.982 139 G CA 0.127 45.202 45.100 -0.042 0.000 0.641 139 G HN 0.452 nan 8.290 nan 0.000 0.527 140 I N 1.543 122.073 120.570 -0.066 0.000 2.441 140 I HA 0.500 4.670 4.170 -0.000 0.000 0.287 140 I C 0.633 176.701 176.117 -0.081 0.000 1.049 140 I CA -0.306 60.953 61.300 -0.068 0.000 1.381 140 I CB 0.721 38.675 38.000 -0.075 0.000 1.409 140 I HN -0.013 nan 8.210 nan 0.000 0.523 141 R N 5.604 126.072 120.500 -0.054 0.000 2.774 141 R HA 0.468 4.807 4.340 -0.000 0.000 0.272 141 R C -2.746 173.541 176.300 -0.023 0.000 1.000 141 R CA -2.482 53.593 56.100 -0.041 0.000 0.906 141 R CB 1.083 31.368 30.300 -0.025 0.000 1.227 141 R HN 0.168 nan 8.270 nan 0.000 0.468 142 P HA -0.007 nan 4.420 nan 0.000 0.263 142 P C 0.745 178.046 177.300 0.002 0.000 1.175 142 P CA 1.436 64.539 63.100 0.004 0.000 0.761 142 P CB 0.353 32.064 31.700 0.018 0.000 0.794 143 G N 1.858 110.661 108.800 0.004 0.000 2.234 143 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 143 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 143 G C -0.093 174.807 174.900 0.001 0.000 0.997 143 G CA -0.318 44.784 45.100 0.003 0.000 0.623 143 G HN 0.510 nan 8.290 nan 0.000 0.514 144 D N 1.537 121.936 120.400 -0.002 0.000 2.424 144 D HA 0.402 5.042 4.640 -0.000 0.000 0.244 144 D C 1.315 177.617 176.300 0.004 0.000 1.134 144 D CA 0.016 54.014 54.000 -0.003 0.000 0.881 144 D CB 0.502 41.295 40.800 -0.011 0.000 1.191 144 D HN 0.785 nan 8.370 nan 0.000 0.445 145 R N 0.266 120.769 120.500 0.004 0.000 2.490 145 R HA 0.463 4.803 4.340 -0.000 0.000 0.280 145 R C -1.026 175.283 176.300 0.015 0.000 1.077 145 R CA -0.582 55.523 56.100 0.009 0.000 1.065 145 R CB 0.524 30.826 30.300 0.004 0.000 1.003 145 R HN 0.091 nan 8.270 nan 0.000 0.470 146 V N 2.451 122.384 119.914 0.032 0.000 2.577 146 V HA 0.420 4.540 4.120 -0.000 0.000 0.303 146 V C -0.230 175.892 176.094 0.046 0.000 1.042 146 V CA -0.657 61.672 62.300 0.050 0.000 0.872 146 V CB 1.781 33.658 31.823 0.090 0.000 0.998 146 V HN 1.092 nan 8.190 nan 0.000 0.423 147 T N 0.608 115.164 114.554 0.005 0.000 2.906 147 T HA 0.737 5.087 4.350 -0.000 0.000 0.295 147 T C -0.491 174.189 174.700 -0.035 0.000 1.075 147 T CA -0.669 61.407 62.100 -0.039 0.000 1.005 147 T CB 1.395 70.283 68.868 0.033 0.000 1.136 147 T HN 0.142 nan 8.240 nan 0.000 0.498 148 F N 1.378 121.412 119.950 0.140 0.000 2.602 148 F HA 0.187 4.714 4.527 -0.000 0.000 0.367 148 F C 1.383 177.223 175.800 0.067 0.000 1.126 148 F CA -0.112 57.953 58.000 0.108 0.000 1.321 148 F CB 0.351 39.404 39.000 0.087 0.000 1.094 148 F HN 0.634 nan 8.300 nan 0.000 0.594 149 D N 2.189 122.737 120.400 0.246 0.000 3.085 149 D HA 0.074 4.714 4.640 -0.000 0.000 0.243 149 D C -0.547 175.825 176.300 0.119 0.000 1.232 149 D CA 0.031 54.115 54.000 0.139 0.000 0.913 149 D CB -0.319 40.538 40.800 0.096 0.000 1.108 149 D HN 0.343 nan 8.370 nan 0.000 0.468 150 T N 0.501 115.133 114.554 0.131 0.000 2.767 150 T HA 0.299 4.648 4.350 -0.000 0.000 0.284 150 T C 0.286 175.038 174.700 0.088 0.000 0.973 150 T CA -0.516 61.633 62.100 0.081 0.000 0.996 150 T CB 1.496 70.393 68.868 0.049 0.000 0.927 150 T HN -0.016 nan 8.240 nan 0.000 0.456 151 T N 3.694 118.289 114.554 0.069 0.000 2.856 151 T HA 0.319 4.669 4.350 -0.000 0.000 0.292 151 T C -0.039 174.729 174.700 0.113 0.000 0.980 151 T CA -0.444 61.715 62.100 0.099 0.000 1.091 151 T CB 0.100 69.011 68.868 0.071 0.000 0.936 151 T HN 0.471 nan 8.240 nan 0.000 0.503 152 F N 3.568 123.544 119.950 0.043 0.000 2.538 152 F HA 0.239 4.766 4.527 -0.000 0.000 0.371 152 F C 0.457 176.287 175.800 0.051 0.000 1.087 152 F CA 0.092 58.130 58.000 0.064 0.000 1.250 152 F CB 0.303 39.366 39.000 0.106 0.000 1.110 152 F HN 0.467 nan 8.300 nan 0.000 0.570 153 Q N 4.386 123.793 119.800 -0.655 0.000 2.359 153 Q HA 0.482 4.821 4.340 -0.000 0.000 0.274 153 Q C -1.346 174.328 176.000 -0.543 0.000 1.074 153 Q CA -1.268 54.276 55.803 -0.432 0.000 0.810 153 Q CB 2.749 31.360 28.738 -0.212 0.000 1.342 153 Q HN 0.466 nan 8.270 nan 0.000 0.427 154 V N 3.211 122.962 119.914 -0.273 0.000 2.546 154 V HA 0.311 4.431 4.120 -0.000 0.000 0.284 154 V C 0.045 176.072 176.094 -0.111 0.000 1.050 154 V CA -0.189 62.012 62.300 -0.164 0.000 0.981 154 V CB 0.712 32.509 31.823 -0.044 0.000 0.990 154 V HN 0.573 nan 8.190 nan 0.000 0.474 155 L N 5.827 127.003 121.223 -0.079 0.000 2.332 155 L HA 0.544 4.884 4.340 -0.000 0.000 0.269 155 L C -2.153 174.699 176.870 -0.031 0.000 1.016 155 L CA -1.952 52.864 54.840 -0.039 0.000 0.809 155 L CB 1.687 43.742 42.059 -0.007 0.000 1.280 155 L HN 0.439 nan 8.230 nan 0.000 0.447 156 P HA 0.081 nan 4.420 nan 0.000 0.271 156 P C -0.913 176.346 177.300 -0.069 0.000 1.233 156 P CA 0.064 63.076 63.100 -0.148 0.000 0.789 156 P CB 0.124 31.712 31.700 -0.185 0.000 0.951 157 H N -0.647 118.429 119.070 0.011 0.000 2.770 157 H HA -0.175 4.381 4.556 -0.000 0.000 0.309 157 H C -0.306 175.027 175.328 0.008 0.000 1.206 157 H CA 0.449 56.503 56.048 0.010 0.000 1.147 157 H CB -2.643 27.127 29.762 0.013 0.000 1.422 157 H HN 0.344 nan 8.280 nan 0.000 0.420 158 Q N -1.741 118.090 119.800 0.052 0.000 2.452 158 Q HA -0.215 4.124 4.340 -0.000 0.000 0.318 158 Q C -0.276 175.751 176.000 0.044 0.000 1.386 158 Q CA 1.473 57.300 55.803 0.040 0.000 0.872 158 Q CB -0.743 28.019 28.738 0.040 0.000 1.151 158 Q HN 0.688 nan 8.270 nan 0.000 0.417 159 R N -0.840 119.686 120.500 0.044 0.000 2.892 159 R HA 0.865 5.204 4.340 -0.000 0.000 0.265 159 R C 0.045 176.361 176.300 0.026 0.000 1.025 159 R CA -0.571 55.557 56.100 0.046 0.000 0.982 159 R CB 1.933 32.271 30.300 0.064 0.000 1.185 159 R HN 0.119 nan 8.270 nan 0.000 0.484 163 K N -0.732 119.562 120.400 -0.175 0.000 2.138 163 K HA 0.597 4.917 4.320 -0.000 0.000 0.251 163 K C 0.894 177.549 176.600 0.091 0.000 1.015 163 K CA 0.601 56.851 56.287 -0.063 0.000 0.917 163 K CB 1.369 33.924 32.500 0.091 0.000 1.021 163 K HN 2.237 nan 8.250 nan 0.000 0.485 164 A N 0.538 123.445 122.820 0.145 0.000 2.847 164 A HA -0.176 4.144 4.320 -0.000 0.000 0.263 164 A C 0.723 178.517 177.584 0.351 0.000 1.391 164 A CA 0.886 53.057 52.037 0.224 0.000 0.866 164 A CB -2.332 16.785 19.000 0.194 0.000 1.057 164 A HN 0.699 nan 8.150 nan 0.000 0.673 165 F N 0.661 120.667 119.950 0.094 0.000 2.202 165 F HA -0.015 4.512 4.527 -0.000 0.000 0.301 165 F C 1.415 177.248 175.800 0.057 0.000 1.082 165 F CA 1.495 59.539 58.000 0.074 0.000 1.313 165 F CB -0.369 38.674 39.000 0.071 0.000 1.024 165 F HN 0.509 nan 8.300 nan 0.000 0.495 166 D N 0.394 120.963 120.400 0.282 0.000 2.422 166 D HA 0.057 4.696 4.640 -0.000 0.000 0.227 166 D C -0.453 175.930 176.300 0.138 0.000 1.190 166 D CA 0.202 54.321 54.000 0.199 0.000 0.905 166 D CB 0.050 41.033 40.800 0.304 0.000 1.034 166 D HN -0.041 nan 8.370 nan 0.000 0.507 167 D N 2.548 122.901 120.400 -0.078 0.000 2.720 167 D HA 0.115 4.754 4.640 -0.000 0.000 0.285 167 D C 1.066 177.305 176.300 -0.101 0.000 1.359 167 D CA -0.218 53.646 54.000 -0.227 0.000 0.818 167 D CB 0.303 40.580 40.800 -0.872 0.000 1.108 167 D HN 0.193 nan 8.370 nan 0.000 0.474 168 R N -0.093 120.418 120.500 0.019 0.000 2.189 168 R HA 0.062 4.402 4.340 -0.000 0.000 0.223 168 R C 1.887 178.187 176.300 0.001 0.000 1.092 168 R CA 0.271 56.394 56.100 0.038 0.000 0.989 168 R CB -0.249 30.116 30.300 0.108 0.000 0.876 168 R HN 0.360 nan 8.270 nan 0.000 0.457 169 L N 0.265 121.448 121.223 -0.065 0.000 2.046 169 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 169 L C 2.184 179.062 176.870 0.015 0.000 1.077 169 L CA 1.344 56.109 54.840 -0.126 0.000 0.747 169 L CB -0.403 41.536 42.059 -0.200 0.000 0.896 169 L HN 0.098 nan 8.230 nan 0.000 0.432 170 S N -1.213 114.490 115.700 0.005 0.000 2.406 170 S HA -0.135 4.334 4.470 -0.000 0.000 0.228 170 S C 2.110 176.730 174.600 0.034 0.000 1.020 170 S CA 1.032 59.247 58.200 0.025 0.000 0.965 170 S CB -0.332 62.870 63.200 0.004 0.000 0.798 170 S HN 0.445 nan 8.310 nan 0.000 0.488 171 C N 0.667 119.981 119.300 0.024 0.000 2.425 171 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 171 C C 2.326 177.340 174.990 0.040 0.000 1.280 171 C CA 0.508 59.544 59.018 0.030 0.000 1.744 171 C CB -1.372 26.386 27.740 0.030 0.000 1.989 171 C HN 0.723 nan 8.230 nan 0.000 0.491 172 Y N 1.436 121.702 120.300 -0.056 0.000 2.128 172 Y HA -0.190 4.359 4.550 -0.000 0.000 0.284 172 Y C 2.229 178.100 175.900 -0.049 0.000 1.154 172 Y CA 1.596 59.656 58.100 -0.066 0.000 1.149 172 Y CB -0.448 37.951 38.460 -0.102 0.000 0.976 172 Y HN 0.223 nan 8.280 nan 0.000 0.505 173 L N -0.343 120.941 121.223 0.101 0.000 2.083 173 L HA -0.270 4.070 4.340 -0.000 0.000 0.209 173 L C 2.477 179.314 176.870 -0.055 0.000 1.083 173 L CA 1.244 56.097 54.840 0.022 0.000 0.752 173 L CB -0.642 41.461 42.059 0.074 0.000 0.899 173 L HN 0.337 nan 8.230 nan 0.000 0.433 174 L N -1.049 120.154 121.223 -0.034 0.000 2.042 174 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 174 L C 2.502 179.324 176.870 -0.080 0.000 1.076 174 L CA 1.029 55.848 54.840 -0.035 0.000 0.749 174 L CB -0.584 41.471 42.059 -0.007 0.000 0.893 174 L HN 0.099 nan 8.230 nan 0.000 0.432 175 V N -0.246 119.587 119.914 -0.135 0.000 2.358 175 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 175 V C 2.684 178.657 176.094 -0.201 0.000 1.047 175 V CA 2.252 64.452 62.300 -0.167 0.000 1.035 175 V CB -0.874 30.826 31.823 -0.205 0.000 0.658 175 V HN 0.665 nan 8.190 nan 0.000 0.452 176 T N -2.006 112.375 114.554 -0.290 0.000 2.951 176 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 176 T C 1.884 176.513 174.700 -0.118 0.000 1.073 176 T CA 0.962 62.915 62.100 -0.246 0.000 1.134 176 T CB -0.290 68.378 68.868 -0.333 0.000 0.884 176 T HN 0.331 nan 8.240 nan 0.000 0.479 177 L N -0.061 121.108 121.223 -0.091 0.000 2.056 177 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 177 L C 2.571 179.422 176.870 -0.031 0.000 1.078 177 L CA 0.910 55.724 54.840 -0.044 0.000 0.749 177 L CB -0.530 41.513 42.059 -0.028 0.000 0.901 177 L HN 0.257 nan 8.230 nan 0.000 0.433 178 L N 0.038 121.235 121.223 -0.044 0.000 2.042 178 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 178 L C 2.644 179.520 176.870 0.010 0.000 1.076 178 L CA 1.769 56.592 54.840 -0.028 0.000 0.749 178 L CB -0.488 41.537 42.059 -0.057 0.000 0.893 178 L HN 0.084 nan 8.230 nan 0.000 0.432 179 R N -0.667 119.818 120.500 -0.025 0.000 2.092 179 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 179 R C 2.305 178.678 176.300 0.121 0.000 1.119 179 R CA 1.566 57.669 56.100 0.006 0.000 0.970 179 R CB -0.336 29.929 30.300 -0.058 0.000 0.864 179 R HN 0.579 nan 8.270 nan 0.000 0.440 180 E N 0.679 120.907 120.200 0.047 0.000 2.076 180 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 180 E C 1.356 177.959 176.600 0.006 0.000 0.979 180 E CA 0.772 57.189 56.400 0.029 0.000 0.807 180 E CB 0.256 29.953 29.700 -0.005 0.000 0.761 180 E HN 0.264 nan 8.360 nan 0.000 0.454 181 L N 0.558 121.784 121.223 0.004 0.000 2.667 181 L HA 0.115 4.455 4.340 -0.000 0.000 0.232 181 L C 1.796 178.626 176.870 -0.066 0.000 1.138 181 L CA 0.125 54.939 54.840 -0.044 0.000 0.921 181 L CB -0.205 41.836 42.059 -0.030 0.000 1.180 181 L HN 0.267 nan 8.230 nan 0.000 0.487 182 H N -1.718 117.317 119.070 -0.058 0.000 2.457 182 H HA -0.166 4.390 4.556 -0.000 0.000 0.297 182 H C 0.837 176.130 175.328 -0.059 0.000 1.092 182 H CA 1.726 57.735 56.048 -0.065 0.000 1.309 182 H CB -0.162 29.561 29.762 -0.064 0.000 1.382 182 H HN 0.179 nan 8.280 nan 0.000 0.535 183 D N -0.305 119.737 120.400 -0.598 0.000 2.469 183 D HA 0.380 5.020 4.640 -0.000 0.000 0.215 183 D C 0.095 176.264 176.300 -0.218 0.000 1.154 183 D CA 0.338 54.102 54.000 -0.393 0.000 0.832 183 D CB 0.525 41.027 40.800 -0.496 0.000 1.008 183 D HN 0.622 nan 8.370 nan 0.000 0.506 184 A N 0.530 123.244 122.820 -0.176 0.000 2.371 184 A HA 0.306 4.626 4.320 -0.000 0.000 0.257 184 A C 0.266 177.803 177.584 -0.077 0.000 1.089 184 A CA -0.188 51.784 52.037 -0.108 0.000 0.794 184 A CB 0.451 19.401 19.000 -0.083 0.000 1.029 184 A HN 0.074 nan 8.150 nan 0.000 0.488 185 E N 0.571 120.736 120.200 -0.057 0.000 2.167 185 E HA 0.408 4.758 4.350 -0.000 0.000 0.284 185 E C -1.352 175.231 176.600 -0.028 0.000 1.016 185 E CA -0.328 56.048 56.400 -0.040 0.000 0.817 185 E CB 0.857 30.538 29.700 -0.033 0.000 1.080 185 E HN 0.340 nan 8.360 nan 0.000 0.397 186 L N 5.072 126.280 121.223 -0.023 0.000 2.370 186 L HA 0.326 4.666 4.340 -0.000 0.000 0.266 186 L C -1.705 175.163 176.870 -0.003 0.000 1.002 186 L CA -2.208 52.626 54.840 -0.010 0.000 0.818 186 L CB 1.541 43.592 42.059 -0.013 0.000 1.325 186 L HN 0.395 nan 8.230 nan 0.000 0.418 187 P HA 0.137 nan 4.420 nan 0.000 0.241 187 P C -0.307 176.999 177.300 0.010 0.000 1.191 187 P CA 0.365 63.469 63.100 0.008 0.000 0.771 187 P CB 0.784 32.493 31.700 0.014 0.000 0.929 188 A N -0.131 122.699 122.820 0.016 0.000 2.413 188 A HA 0.483 4.803 4.320 -0.000 0.000 0.307 188 A C -0.753 176.847 177.584 0.027 0.000 1.087 188 A CA -0.717 51.335 52.037 0.026 0.000 0.750 188 A CB 1.354 20.377 19.000 0.038 0.000 1.296 188 A HN -0.029 nan 8.150 nan 0.000 0.423 189 E N 1.288 121.520 120.200 0.053 0.000 2.089 189 E HA 0.474 4.824 4.350 -0.000 0.000 0.284 189 E C -1.221 175.437 176.600 0.098 0.000 1.023 189 E CA -0.310 56.123 56.400 0.055 0.000 0.819 189 E CB 0.749 30.517 29.700 0.115 0.000 1.076 189 E HN 0.383 nan 8.360 nan 0.000 0.396 190 V N 5.511 125.420 119.914 -0.009 0.000 2.439 190 V HA 0.260 4.380 4.120 -0.000 0.000 0.282 190 V C -0.717 175.319 176.094 -0.097 0.000 1.039 190 V CA -0.516 61.797 62.300 0.021 0.000 0.913 190 V CB 0.563 32.383 31.823 -0.005 0.000 0.983 190 V HN 0.654 nan 8.190 nan 0.000 0.460 191 W N 4.976 126.277 121.300 0.002 0.000 2.532 191 W HA 0.683 5.343 4.660 -0.000 0.000 0.321 191 W C -0.558 175.961 176.519 0.001 0.000 1.037 191 W CA -0.505 56.838 57.345 -0.004 0.000 1.220 191 W CB 1.378 30.835 29.460 -0.005 0.000 1.361 191 W HN 0.334 nan 8.180 nan 0.000 0.468 192 L N 4.640 125.955 121.223 0.152 0.000 2.272 192 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 192 L C -0.340 176.608 176.870 0.130 0.000 1.032 192 L CA -1.028 53.874 54.840 0.102 0.000 0.810 192 L CB 0.651 42.726 42.059 0.028 0.000 1.205 192 L HN 0.037 nan 8.230 nan 0.000 0.422 193 V N 2.834 122.823 119.914 0.125 0.000 2.444 193 V HA 0.564 4.684 4.120 -0.000 0.000 0.294 193 V C 0.140 176.293 176.094 0.099 0.000 1.022 193 V CA -0.531 61.842 62.300 0.120 0.000 0.850 193 V CB 1.776 33.671 31.823 0.120 0.000 0.992 193 V HN 0.827 nan 8.190 nan 0.000 0.426 194 A N 4.030 126.908 122.820 0.096 0.000 2.280 194 A HA 0.721 5.041 4.320 -0.000 0.000 0.320 194 A C 0.412 178.066 177.584 0.117 0.000 1.366 194 A CA -0.324 51.773 52.037 0.099 0.000 0.938 194 A CB 0.469 19.521 19.000 0.087 0.000 1.157 194 A HN 0.971 nan 8.150 nan 0.000 0.536 195 S N 2.046 117.824 115.700 0.129 0.000 2.646 195 S HA 0.628 5.098 4.470 -0.000 0.000 0.276 195 S C 0.341 175.018 174.600 0.128 0.000 1.222 195 S CA -0.297 57.977 58.200 0.123 0.000 1.014 195 S CB 1.435 64.703 63.200 0.114 0.000 0.991 195 S HN 0.893 nan 8.310 nan 0.000 0.533 196 S N 1.042 116.802 115.700 0.099 0.000 2.554 196 S HA 0.476 4.946 4.470 -0.000 0.000 0.278 196 S C 0.166 174.798 174.600 0.054 0.000 1.242 196 S CA -0.089 58.159 58.200 0.080 0.000 1.051 196 S CB -0.272 62.967 63.200 0.065 0.000 0.986 196 S HN 1.432 nan 8.310 nan 0.000 0.502 197 S N 2.015 117.740 115.700 0.041 0.000 3.749 197 S HA -0.124 4.346 4.470 -0.000 0.000 0.348 197 S C 0.590 175.163 174.600 -0.044 0.000 1.045 197 S CA 1.036 59.236 58.200 0.001 0.000 1.051 197 S CB -1.640 61.560 63.200 0.001 0.000 0.898 197 S HN 0.846 nan 8.310 nan 0.000 0.472 198 E N 1.169 121.305 120.200 -0.106 0.000 2.216 198 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 198 E C 1.824 178.278 176.600 -0.244 0.000 0.988 198 E CA 0.740 57.007 56.400 -0.223 0.000 0.834 198 E CB 0.081 29.527 29.700 -0.423 0.000 0.772 198 E HN 0.504 nan 8.360 nan 0.000 0.479 199 E N -0.340 119.721 120.200 -0.232 0.000 2.409 199 E HA -0.091 4.258 4.350 -0.000 0.000 0.198 199 E C 1.534 178.074 176.600 -0.100 0.000 1.024 199 E CA 1.024 57.325 56.400 -0.164 0.000 0.861 199 E CB 0.274 29.887 29.700 -0.144 0.000 0.788 199 E HN 0.333 nan 8.360 nan 0.000 0.521 200 V N -4.234 115.633 119.914 -0.078 0.000 3.578 200 V HA 0.557 4.677 4.120 -0.000 0.000 0.290 200 V C 0.809 176.884 176.094 -0.032 0.000 1.376 200 V CA 0.369 62.640 62.300 -0.049 0.000 1.083 200 V CB 0.413 32.211 31.823 -0.041 0.000 0.911 200 V HN 0.143 nan 8.190 nan 0.000 0.433 201 G N 1.383 110.161 108.800 -0.036 0.000 2.403 201 G HA2 0.101 4.061 3.960 -0.000 0.000 0.223 201 G HA3 0.101 4.061 3.960 -0.000 0.000 0.223 201 G C -0.472 174.417 174.900 -0.018 0.000 1.287 201 G CA -0.395 44.694 45.100 -0.018 0.000 0.982 201 G HN 0.906 nan 8.290 nan 0.000 0.471 202 L N -0.823 120.397 121.223 -0.005 0.000 3.001 202 L HA 0.690 5.030 4.340 -0.000 0.000 0.234 202 L C 1.527 178.397 176.870 0.000 0.000 1.321 202 L CA -0.463 54.378 54.840 0.002 0.000 1.138 202 L CB 0.067 42.131 42.059 0.008 0.000 1.503 202 L HN 0.389 nan 8.230 nan 0.000 0.487 203 R N 1.147 121.644 120.500 -0.006 0.000 2.062 203 R HA 0.193 4.533 4.340 -0.000 0.000 0.213 203 R C 2.242 178.548 176.300 0.010 0.000 1.214 203 R CA 1.808 57.908 56.100 -0.001 0.000 0.951 203 R CB -0.966 29.331 30.300 -0.006 0.000 0.804 203 R HN 0.476 nan 8.270 nan 0.000 0.473 204 G N -0.658 108.153 108.800 0.019 0.000 2.471 204 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 204 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 204 G C 1.447 176.371 174.900 0.040 0.000 1.125 204 G CA 0.796 45.918 45.100 0.036 0.000 0.775 204 G HN 0.483 nan 8.290 nan 0.000 0.548 205 G N 0.250 109.073 108.800 0.038 0.000 2.480 205 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 205 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 205 G C 1.619 176.535 174.900 0.026 0.000 1.200 205 G CA 1.224 46.350 45.100 0.044 0.000 0.782 205 G HN 0.488 nan 8.290 nan 0.000 0.554 206 Q N -0.049 119.760 119.800 0.014 0.000 2.014 206 Q HA -0.204 4.136 4.340 -0.000 0.000 0.207 206 Q C 2.940 178.937 176.000 -0.005 0.000 0.993 206 Q CA 2.801 58.603 55.803 -0.000 0.000 0.850 206 Q CB -0.378 28.357 28.738 -0.005 0.000 0.916 206 Q HN 0.637 nan 8.270 nan 0.000 0.417 207 T N -1.967 112.588 114.554 0.001 0.000 2.777 207 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 207 T C 1.865 176.561 174.700 -0.006 0.000 1.040 207 T CA 1.127 63.226 62.100 -0.002 0.000 1.141 207 T CB -0.458 68.416 68.868 0.009 0.000 0.868 207 T HN 0.347 nan 8.240 nan 0.000 0.444 208 A N 1.760 124.584 122.820 0.006 0.000 1.898 208 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 208 A C 2.641 180.201 177.584 -0.040 0.000 1.181 208 A CA 2.084 54.120 52.037 -0.002 0.000 0.620 208 A CB -1.521 17.498 19.000 0.032 0.000 0.819 208 A HN 0.557 nan 8.150 nan 0.000 0.442 209 T N -0.123 114.415 114.554 -0.026 0.000 2.720 209 T HA -0.174 4.175 4.350 -0.000 0.000 0.268 209 T C 2.038 176.694 174.700 -0.074 0.000 1.037 209 T CA 1.621 63.696 62.100 -0.042 0.000 1.144 209 T CB -0.270 68.590 68.868 -0.015 0.000 0.864 209 T HN 0.507 nan 8.240 nan 0.000 0.444 210 R N 0.881 121.345 120.500 -0.060 0.000 2.096 210 R HA 0.035 4.374 4.340 -0.000 0.000 0.235 210 R C 2.834 179.075 176.300 -0.098 0.000 1.127 210 R CA 1.254 57.313 56.100 -0.068 0.000 0.968 210 R CB -0.478 29.794 30.300 -0.046 0.000 0.861 210 R HN 0.384 nan 8.270 nan 0.000 0.440 211 A N 0.469 123.226 122.820 -0.105 0.000 1.972 211 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 211 A C 2.247 179.666 177.584 -0.274 0.000 1.169 211 A CA 1.271 53.221 52.037 -0.145 0.000 0.635 211 A CB -0.170 18.766 19.000 -0.107 0.000 0.810 211 A HN 0.123 nan 8.150 nan 0.000 0.446 212 V N -0.833 118.889 119.914 -0.321 0.000 2.599 212 V HA -0.037 4.083 4.120 -0.000 0.000 0.245 212 V C 0.987 176.856 176.094 -0.376 0.000 1.046 212 V CA 1.070 63.047 62.300 -0.539 0.000 1.065 212 V CB -0.717 30.799 31.823 -0.511 0.000 0.703 212 V HN 0.580 nan 8.190 nan 0.000 0.464 213 S N 0.797 116.369 115.700 -0.213 0.000 3.572 213 S HA -0.106 4.364 4.470 -0.000 0.000 0.394 213 S C -1.940 172.592 174.600 -0.113 0.000 0.923 213 S CA 0.255 58.374 58.200 -0.134 0.000 1.291 213 S CB -1.405 61.726 63.200 -0.114 0.000 0.914 213 S HN 0.583 nan 8.310 nan 0.000 0.545 214 P HA 0.302 nan 4.420 nan 0.000 0.274 214 P C 0.412 177.705 177.300 -0.011 0.000 1.246 214 P CA -0.327 62.750 63.100 -0.038 0.000 0.795 214 P CB 0.665 32.362 31.700 -0.006 0.000 1.006 215 D N -0.811 119.592 120.400 0.005 0.000 2.305 215 D HA 0.088 4.727 4.640 -0.000 0.000 0.206 215 D C 0.339 176.643 176.300 0.007 0.000 0.974 215 D CA 1.019 55.021 54.000 0.003 0.000 0.871 215 D CB 0.469 41.267 40.800 -0.003 0.000 0.947 215 D HN 0.119 nan 8.370 nan 0.000 0.516 216 V N -0.080 119.845 119.914 0.020 0.000 3.048 216 V HA 0.699 4.819 4.120 -0.000 0.000 0.303 216 V C -1.047 175.077 176.094 0.052 0.000 1.214 216 V CA -1.225 61.092 62.300 0.028 0.000 0.984 216 V CB 2.204 34.034 31.823 0.012 0.000 1.054 216 V HN 0.046 nan 8.190 nan 0.000 0.430 217 A N 3.347 126.204 122.820 0.062 0.000 2.398 217 A HA 0.951 5.271 4.320 -0.000 0.000 0.301 217 A C -1.444 176.187 177.584 0.078 0.000 1.041 217 A CA -0.412 51.668 52.037 0.072 0.000 0.711 217 A CB 1.303 20.344 19.000 0.069 0.000 1.240 217 A HN 0.710 nan 8.150 nan 0.000 0.420 218 I N 2.172 122.792 120.570 0.083 0.000 2.362 218 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 218 I C -0.300 175.864 176.117 0.078 0.000 0.994 218 I CA -0.375 60.973 61.300 0.079 0.000 1.158 218 I CB 1.856 39.906 38.000 0.083 0.000 1.315 218 I HN 0.314 nan 8.210 nan 0.000 0.451 219 V N 7.388 127.348 119.914 0.075 0.000 2.383 219 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 219 V C 0.087 176.234 176.094 0.089 0.000 1.036 219 V CA -0.623 61.730 62.300 0.089 0.000 0.889 219 V CB 1.278 33.157 31.823 0.095 0.000 0.985 219 V HN 0.436 nan 8.190 nan 0.000 0.459 220 L N 5.246 126.525 121.223 0.094 0.000 2.264 220 L HA 0.656 4.996 4.340 -0.000 0.000 0.289 220 L C -0.315 176.620 176.870 0.108 0.000 1.044 220 L CA 0.031 54.923 54.840 0.086 0.000 0.807 220 L CB 1.142 43.240 42.059 0.065 0.000 1.192 220 L HN 0.580 nan 8.230 nan 0.000 0.425 221 D N 0.790 121.268 120.400 0.131 0.000 2.626 221 D HA 0.543 5.182 4.640 -0.000 0.000 0.278 221 D C -1.070 175.333 176.300 0.172 0.000 1.211 221 D CA -0.185 53.918 54.000 0.172 0.000 0.903 221 D CB 2.698 43.655 40.800 0.262 0.000 1.408 221 D HN 0.341 nan 8.370 nan 0.000 0.454 222 T N -0.129 114.531 114.554 0.177 0.000 2.930 222 T HA 0.912 5.262 4.350 -0.000 0.000 0.290 222 T C -0.841 173.928 174.700 0.115 0.000 1.052 222 T CA -0.591 61.596 62.100 0.145 0.000 1.017 222 T CB 1.745 70.682 68.868 0.114 0.000 1.137 222 T HN 0.523 nan 8.240 nan 0.000 0.511 223 A N 0.404 123.259 122.820 0.058 0.000 2.606 223 A HA 0.775 5.094 4.320 -0.000 0.000 0.293 223 A C -0.649 176.905 177.584 -0.050 0.000 1.082 223 A CA -0.901 51.075 52.037 -0.101 0.000 0.685 223 A CB 0.673 19.467 19.000 -0.344 0.000 1.284 223 A HN 1.365 nan 8.150 nan 0.000 0.408 224 C N -1.129 118.110 119.300 -0.101 0.000 2.667 224 C HA 0.876 5.336 4.460 -0.000 0.000 0.323 224 C C -0.300 174.710 174.990 0.033 0.000 1.214 224 C CA -0.972 58.022 59.018 -0.041 0.000 1.721 224 C CB 1.008 28.684 27.740 -0.106 0.000 2.275 224 C HN 0.956 nan 8.230 nan 0.000 0.491 225 W N 2.352 123.566 121.300 -0.143 0.000 2.316 225 W HA 0.457 5.116 4.660 -0.000 0.000 0.311 225 W C 0.899 177.346 176.519 -0.121 0.000 1.217 225 W CA 0.056 57.337 57.345 -0.107 0.000 1.199 225 W CB 1.798 31.216 29.460 -0.069 0.000 1.202 225 W HN 1.136 nan 8.180 nan 0.000 0.528 226 A N 5.314 127.788 122.820 -0.578 0.000 1.948 226 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 226 A C 1.106 178.499 177.584 -0.319 0.000 1.177 226 A CA 1.420 53.190 52.037 -0.444 0.000 0.636 226 A CB -0.219 18.486 19.000 -0.492 0.000 0.815 226 A HN 0.420 nan 8.150 nan 0.000 0.449 227 K N 0.960 121.130 120.400 -0.384 0.000 2.231 227 K HA 0.135 4.454 4.320 -0.000 0.000 0.255 227 K C 0.161 176.827 176.600 0.110 0.000 1.108 227 K CA -0.190 56.059 56.287 -0.063 0.000 0.997 227 K CB 0.410 32.924 32.500 0.024 0.000 1.549 227 K HN 0.416 nan 8.250 nan 0.000 0.419 228 N N 1.300 119.977 118.700 -0.037 0.000 2.094 228 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 228 N C 0.375 175.729 175.510 -0.260 0.000 1.023 228 N CA 1.718 54.631 53.050 -0.229 0.000 0.857 228 N CB -0.010 38.187 38.487 -0.483 0.000 1.013 228 N HN 0.365 nan 8.380 nan 0.000 0.426 229 F N -0.820 119.156 119.950 0.043 0.000 2.639 229 F HA 0.215 4.741 4.527 -0.000 0.000 0.300 229 F C 0.105 175.707 175.800 -0.330 0.000 1.109 229 F CA -0.585 57.316 58.000 -0.165 0.000 1.335 229 F CB 0.086 38.966 39.000 -0.200 0.000 1.014 229 F HN -0.046 nan 8.300 nan 0.000 0.537 230 D N -0.063 120.390 120.400 0.088 0.000 2.393 230 D HA -0.018 4.622 4.640 -0.000 0.000 0.232 230 D C 0.067 176.466 176.300 0.166 0.000 1.192 230 D CA -0.089 53.966 54.000 0.091 0.000 0.882 230 D CB 0.193 41.123 40.800 0.217 0.000 1.038 230 D HN 0.083 nan 8.370 nan 0.000 0.499 231 Y N 2.315 122.620 120.300 0.009 0.000 2.537 231 Y HA 0.339 4.889 4.550 -0.000 0.000 0.303 231 Y C 1.586 177.419 175.900 -0.112 0.000 1.176 231 Y CA -0.819 57.242 58.100 -0.065 0.000 1.273 231 Y CB -0.296 38.148 38.460 -0.027 0.000 1.110 231 Y HN 0.358 nan 8.280 nan 0.000 0.518 232 G N 0.010 108.825 108.800 0.025 0.000 2.631 232 G HA2 0.276 4.236 3.960 -0.000 0.000 0.271 232 G HA3 0.276 4.236 3.960 -0.000 0.000 0.271 232 G C 1.175 175.980 174.900 -0.158 0.000 1.302 232 G CA 0.110 45.186 45.100 -0.040 0.000 1.002 232 G HN 0.337 nan 8.290 nan 0.000 0.519 233 A N -0.792 121.945 122.820 -0.138 0.000 2.067 233 A HA 0.254 4.574 4.320 -0.000 0.000 0.219 233 A C 2.519 179.902 177.584 -0.337 0.000 1.158 233 A CA 2.112 54.027 52.037 -0.203 0.000 0.661 233 A CB -0.454 18.503 19.000 -0.071 0.000 0.801 233 A HN 1.169 nan 8.150 nan 0.000 0.452 234 A N -0.246 122.424 122.820 -0.250 0.000 2.072 234 A HA 0.024 4.343 4.320 -0.000 0.000 0.216 234 A C 1.146 178.256 177.584 -0.789 0.000 1.156 234 A CA 0.514 52.411 52.037 -0.234 0.000 0.701 234 A CB -0.341 18.682 19.000 0.038 0.000 0.816 234 A HN 0.435 nan 8.150 nan 0.000 0.458 235 N N 1.038 119.135 118.700 -1.004 0.000 2.415 235 N HA 0.022 4.762 4.740 -0.000 0.000 0.250 235 N C -0.288 174.659 175.510 -0.937 0.000 1.127 235 N CA 0.061 52.253 53.050 -1.431 0.000 0.945 235 N CB -0.140 37.738 38.487 -1.015 0.000 1.196 235 N HN 0.392 nan 8.380 nan 0.000 0.499 236 H N 3.505 122.230 119.070 -0.575 0.000 2.488 236 H HA 0.235 4.791 4.556 -0.000 0.000 0.294 236 H C -0.009 175.234 175.328 -0.141 0.000 1.088 236 H CA 0.042 55.935 56.048 -0.258 0.000 1.086 236 H CB 0.690 30.354 29.762 -0.164 0.000 1.569 236 H HN 0.470 nan 8.280 nan 0.000 0.548 237 R N 0.930 121.365 120.500 -0.108 0.000 2.734 237 R HA 0.169 4.509 4.340 -0.000 0.000 0.395 237 R C -0.349 175.916 176.300 -0.059 0.000 1.096 237 R CA -0.194 55.904 56.100 -0.003 0.000 1.071 237 R CB 0.924 31.288 30.300 0.107 0.000 1.348 237 R HN 0.196 nan 8.270 nan 0.000 0.600 238 Q N 2.016 121.740 119.800 -0.126 0.000 2.294 238 Q HA 0.275 4.615 4.340 -0.000 0.000 0.257 238 Q C 0.368 176.286 176.000 -0.136 0.000 0.955 238 Q CA -0.429 55.273 55.803 -0.169 0.000 0.936 238 Q CB 1.610 30.194 28.738 -0.256 0.000 1.188 238 Q HN 0.400 nan 8.270 nan 0.000 0.420 239 I N -0.773 119.722 120.570 -0.124 0.000 2.710 239 I HA 0.282 4.451 4.170 -0.000 0.000 0.286 239 I C 0.982 177.030 176.117 -0.114 0.000 1.181 239 I CA 0.658 61.905 61.300 -0.088 0.000 1.430 239 I CB 0.202 38.171 38.000 -0.052 0.000 1.367 239 I HN 0.859 nan 8.210 nan 0.000 0.577 240 G N 4.569 113.322 108.800 -0.080 0.000 2.195 240 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.246 240 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.246 240 G C 0.492 175.341 174.900 -0.086 0.000 0.984 240 G CA 0.328 45.380 45.100 -0.080 0.000 0.633 240 G HN 0.701 nan 8.290 nan 0.000 0.525 241 N N 1.377 120.021 118.700 -0.094 0.000 2.268 241 N HA 0.482 5.222 4.740 -0.000 0.000 0.204 241 N C 1.042 176.520 175.510 -0.054 0.000 1.124 241 N CA 1.735 54.734 53.050 -0.085 0.000 0.838 241 N CB 0.457 38.877 38.487 -0.111 0.000 0.994 241 N HN 1.671 nan 8.380 nan 0.000 0.489 242 G N 0.361 109.135 108.800 -0.043 0.000 2.663 242 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.686 242 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.686 242 G C -2.892 171.998 174.900 -0.017 0.000 1.288 242 G CA -1.171 43.912 45.100 -0.029 0.000 0.836 242 G HN -0.023 nan 8.290 nan 0.000 0.584 246 V N 6.547 126.399 119.914 -0.104 0.000 2.389 246 V HA 0.155 4.275 4.120 -0.000 0.000 0.264 246 V C 1.240 177.217 176.094 -0.196 0.000 1.049 246 V CA -0.361 61.801 62.300 -0.229 0.000 0.932 246 V CB 0.956 32.509 31.823 -0.449 0.000 1.011 246 V HN 0.749 nan 8.190 nan 0.000 0.475 247 L N 4.092 125.215 121.223 -0.166 0.000 2.156 247 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 247 L C 1.124 177.911 176.870 -0.139 0.000 1.095 247 L CA 1.279 56.044 54.840 -0.125 0.000 0.770 247 L CB -0.412 41.589 42.059 -0.098 0.000 0.914 247 L HN 0.953 nan 8.230 nan 0.000 0.439 248 S N -1.868 113.719 115.700 -0.189 0.000 2.565 248 S HA 0.615 5.085 4.470 -0.000 0.000 0.274 248 S C -1.277 173.185 174.600 -0.229 0.000 1.144 248 S CA -0.844 57.257 58.200 -0.165 0.000 0.849 248 S CB 2.181 65.333 63.200 -0.081 0.000 1.103 248 S HN 0.173 nan 8.310 nan 0.000 0.455 249 D N 0.303 120.611 120.400 -0.154 0.000 2.744 249 D HA 0.479 5.118 4.640 -0.000 0.000 0.304 249 D C 0.563 176.887 176.300 0.039 0.000 1.179 249 D CA -0.886 53.089 54.000 -0.042 0.000 1.024 249 D CB 0.349 41.103 40.800 -0.078 0.000 1.453 249 D HN 0.280 nan 8.370 nan 0.000 0.529 250 K N -0.372 120.091 120.400 0.104 0.000 2.152 250 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 250 K C 1.668 178.310 176.600 0.069 0.000 1.048 250 K CA 1.766 58.103 56.287 0.084 0.000 0.933 250 K CB -0.350 32.207 32.500 0.095 0.000 0.721 250 K HN 0.569 nan 8.250 nan 0.000 0.447 251 S N -0.402 115.344 115.700 0.075 0.000 2.517 251 S HA 0.117 4.587 4.470 -0.000 0.000 0.214 251 S C 0.454 175.117 174.600 0.104 0.000 0.991 251 S CA -0.472 57.785 58.200 0.095 0.000 0.906 251 S CB 0.183 63.447 63.200 0.106 0.000 0.789 251 S HN 0.129 nan 8.310 nan 0.000 0.513 252 L N 1.200 122.419 121.223 -0.007 0.000 2.513 252 L HA 0.582 4.922 4.340 -0.000 0.000 0.261 252 L C -2.022 174.748 176.870 -0.168 0.000 0.945 252 L CA -0.732 54.004 54.840 -0.174 0.000 0.848 252 L CB 1.911 43.825 42.059 -0.242 0.000 1.334 252 L HN 0.067 nan 8.230 nan 0.000 0.407 253 I N 4.686 125.142 120.570 -0.189 0.000 2.328 253 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 253 I C 0.768 176.798 176.117 -0.144 0.000 1.012 253 I CA -0.540 60.682 61.300 -0.129 0.000 1.195 253 I CB 1.025 38.984 38.000 -0.070 0.000 1.350 253 I HN 0.844 nan 8.210 nan 0.000 0.464 254 A N 9.236 131.981 122.820 -0.125 0.000 2.520 254 A HA 0.384 4.704 4.320 -0.000 0.000 0.235 254 A C -2.225 175.334 177.584 -0.043 0.000 1.065 254 A CA -0.573 51.409 52.037 -0.092 0.000 0.764 254 A CB -0.660 18.294 19.000 -0.075 0.000 1.002 254 A HN 0.493 nan 8.150 nan 0.000 0.502 255 P HA 0.248 nan 4.420 nan 0.000 0.276 255 P C -2.125 175.190 177.300 0.025 0.000 1.243 255 P CA -1.376 61.742 63.100 0.029 0.000 0.768 255 P CB 0.493 32.224 31.700 0.053 0.000 0.856 256 P HA -0.197 nan 4.420 nan 0.000 0.217 256 P C 1.425 178.743 177.300 0.029 0.000 1.148 256 P CA 1.642 64.755 63.100 0.022 0.000 0.828 256 P CB 0.150 31.864 31.700 0.024 0.000 0.783 257 K N -1.101 119.311 120.400 0.020 0.000 2.057 257 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 257 K C 1.903 178.538 176.600 0.057 0.000 1.050 257 K CA 0.851 57.144 56.287 0.009 0.000 0.935 257 K CB -0.784 31.678 32.500 -0.063 0.000 0.715 257 K HN -0.023 nan 8.250 nan 0.000 0.439 258 L N 0.811 122.068 121.223 0.056 0.000 2.056 258 L HA -0.153 4.186 4.340 -0.000 0.000 0.207 258 L C 2.279 179.246 176.870 0.162 0.000 1.078 258 L CA 2.295 57.209 54.840 0.123 0.000 0.749 258 L CB -0.975 41.133 42.059 0.081 0.000 0.901 258 L HN 0.402 nan 8.230 nan 0.000 0.433 259 T N -3.167 111.438 114.554 0.084 0.000 2.777 259 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 259 T C 1.936 176.668 174.700 0.053 0.000 1.040 259 T CA 1.036 63.167 62.100 0.052 0.000 1.141 259 T CB -0.827 68.047 68.868 0.009 0.000 0.868 259 T HN 0.321 nan 8.240 nan 0.000 0.444 260 A N 0.687 123.548 122.820 0.068 0.000 1.908 260 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 260 A C 2.076 179.721 177.584 0.103 0.000 1.181 260 A CA 1.693 53.769 52.037 0.064 0.000 0.627 260 A CB -1.522 17.515 19.000 0.062 0.000 0.818 260 A HN 0.778 nan 8.150 nan 0.000 0.445 261 W N 0.616 121.900 121.300 -0.026 0.000 2.354 261 W HA -0.175 4.484 4.660 -0.000 0.000 0.315 261 W C 1.838 178.345 176.519 -0.019 0.000 1.206 261 W CA 1.913 59.244 57.345 -0.023 0.000 1.290 261 W CB -0.455 28.989 29.460 -0.026 0.000 1.152 261 W HN 0.303 nan 8.180 nan 0.000 0.489 262 I N 0.617 121.120 120.570 -0.111 0.000 2.163 262 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 262 I C 2.332 178.299 176.117 -0.249 0.000 1.085 262 I CA 2.015 63.137 61.300 -0.297 0.000 1.347 262 I CB -0.687 37.265 38.000 -0.080 0.000 1.044 262 I HN 0.057 nan 8.210 nan 0.000 0.408 263 E N 0.164 120.285 120.200 -0.131 0.000 2.097 263 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 263 E C 2.186 178.705 176.600 -0.134 0.000 1.000 263 E CA 2.167 58.504 56.400 -0.106 0.000 0.804 263 E CB -0.190 29.477 29.700 -0.056 0.000 0.740 263 E HN 0.634 nan 8.360 nan 0.000 0.454 264 T N -1.461 112.997 114.554 -0.160 0.000 2.857 264 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 264 T C 2.047 176.613 174.700 -0.223 0.000 1.048 264 T CA 1.002 63.010 62.100 -0.153 0.000 1.139 264 T CB -0.375 68.437 68.868 -0.093 0.000 0.874 264 T HN -0.033 nan 8.240 nan 0.000 0.455 265 V N 2.161 121.841 119.914 -0.390 0.000 2.358 265 V HA 0.009 4.128 4.120 -0.000 0.000 0.246 265 V C 3.304 179.255 176.094 -0.239 0.000 1.047 265 V CA 1.540 63.608 62.300 -0.386 0.000 1.035 265 V CB -1.436 30.001 31.823 -0.643 0.000 0.658 265 V HN 0.690 nan 8.190 nan 0.000 0.452 266 A N 0.083 122.775 122.820 -0.213 0.000 1.902 266 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 266 A C 2.410 179.932 177.584 -0.102 0.000 1.181 266 A CA 2.014 53.968 52.037 -0.138 0.000 0.623 266 A CB -0.728 18.203 19.000 -0.115 0.000 0.818 266 A HN 0.559 nan 8.150 nan 0.000 0.443 267 A N -0.564 122.196 122.820 -0.100 0.000 1.930 267 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 267 A C 2.017 179.561 177.584 -0.067 0.000 1.175 267 A CA 1.672 53.666 52.037 -0.072 0.000 0.627 267 A CB -0.491 18.471 19.000 -0.064 0.000 0.815 267 A HN 0.649 nan 8.150 nan 0.000 0.443 268 E N 0.075 120.226 120.200 -0.082 0.000 2.051 268 E HA -0.184 4.165 4.350 -0.000 0.000 0.192 268 E C 1.791 178.356 176.600 -0.059 0.000 0.991 268 E CA 1.655 58.014 56.400 -0.067 0.000 0.799 268 E CB -0.218 29.435 29.700 -0.077 0.000 0.748 268 E HN 0.815 nan 8.360 nan 0.000 0.449 269 I N -3.776 116.752 120.570 -0.070 0.000 3.793 269 I HA 0.335 4.504 4.170 -0.000 0.000 0.315 269 I C 1.137 177.226 176.117 -0.047 0.000 1.275 269 I CA 0.609 61.876 61.300 -0.056 0.000 1.214 269 I CB 0.404 38.366 38.000 -0.062 0.000 1.018 269 I HN 0.166 nan 8.210 nan 0.000 0.439 270 G N 1.703 110.474 108.800 -0.048 0.000 2.160 270 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 270 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 270 G C 0.013 174.890 174.900 -0.039 0.000 1.022 270 G CA 0.140 45.217 45.100 -0.039 0.000 0.741 270 G HN 0.308 nan 8.290 nan 0.000 0.508 271 V N 2.927 122.813 119.914 -0.047 0.000 2.385 271 V HA 0.439 4.559 4.120 -0.000 0.000 0.269 271 V C -1.086 174.982 176.094 -0.044 0.000 1.043 271 V CA -1.322 60.952 62.300 -0.043 0.000 0.906 271 V CB 1.464 33.259 31.823 -0.047 0.000 0.995 271 V HN 0.292 nan 8.190 nan 0.000 0.467 272 P HA 0.347 nan 4.420 nan 0.000 0.275 272 P C -0.981 176.301 177.300 -0.031 0.000 1.228 272 P CA -0.215 62.865 63.100 -0.034 0.000 0.786 272 P CB 1.302 32.983 31.700 -0.033 0.000 0.927 273 L N 2.124 123.330 121.223 -0.028 0.000 2.354 273 L HA 0.406 4.745 4.340 -0.000 0.000 0.269 273 L C 0.423 177.290 176.870 -0.005 0.000 1.005 273 L CA -0.748 54.080 54.840 -0.022 0.000 0.819 273 L CB 2.173 44.213 42.059 -0.032 0.000 1.311 273 L HN 0.282 nan 8.230 nan 0.000 0.423 274 Q N 2.057 121.862 119.800 0.009 0.000 2.348 274 Q HA 0.568 4.908 4.340 -0.000 0.000 0.265 274 Q C -0.598 175.415 176.000 0.022 0.000 0.998 274 Q CA -0.615 55.216 55.803 0.046 0.000 0.831 274 Q CB 2.344 31.116 28.738 0.056 0.000 1.251 274 Q HN 0.674 nan 8.270 nan 0.000 0.456 275 A N 2.978 125.782 122.820 -0.027 0.000 2.309 275 A HA 0.400 4.719 4.320 -0.000 0.000 0.290 275 A C -0.751 176.729 177.584 -0.172 0.000 1.206 275 A CA -0.153 51.824 52.037 -0.100 0.000 0.850 275 A CB 0.465 19.389 19.000 -0.127 0.000 1.118 275 A HN 0.716 nan 8.150 nan 0.000 0.523 279 S N -0.114 115.727 115.700 0.234 0.000 2.486 279 S HA 0.067 4.537 4.470 -0.000 0.000 0.220 279 S C 0.808 175.463 174.600 0.091 0.000 1.011 279 S CA 0.585 58.864 58.200 0.131 0.000 0.921 279 S CB 0.387 63.642 63.200 0.093 0.000 0.785 279 S HN 0.551 nan 8.310 nan 0.000 0.517 280 N N 1.112 119.858 118.700 0.076 0.000 2.382 280 N HA 0.290 5.030 4.740 -0.000 0.000 0.200 280 N C 0.586 176.128 175.510 0.053 0.000 1.122 280 N CA 0.667 53.736 53.050 0.031 0.000 0.870 280 N CB 0.419 38.887 38.487 -0.032 0.000 1.176 280 N HN 0.479 nan 8.380 nan 0.000 0.474 281 G N -1.029 107.829 108.800 0.097 0.000 2.471 281 G HA2 0.642 4.602 3.960 -0.000 0.000 0.332 281 G HA3 0.642 4.602 3.960 -0.000 0.000 0.332 281 G C -0.236 174.805 174.900 0.235 0.000 1.176 281 G CA -0.437 44.735 45.100 0.121 0.000 0.949 281 G HN 0.139 nan 8.290 nan 0.000 0.488 282 G N -1.199 107.716 108.800 0.192 0.000 2.685 282 G HA2 0.798 4.757 3.960 -0.000 0.000 0.298 282 G HA3 0.798 4.757 3.960 -0.000 0.000 0.298 282 G C -0.386 174.634 174.900 0.201 0.000 1.277 282 G CA -0.010 45.199 45.100 0.182 0.000 0.986 282 G HN 1.123 nan 8.290 nan 0.000 0.487 283 T N -3.014 111.637 114.554 0.161 0.000 2.787 283 T HA 0.364 4.714 4.350 -0.000 0.000 0.297 283 T C 0.374 175.141 174.700 0.111 0.000 1.221 283 T CA -0.448 61.747 62.100 0.158 0.000 1.006 283 T CB 1.827 70.808 68.868 0.187 0.000 1.328 283 T HN 0.307 nan 8.240 nan 0.000 0.509 284 D N 0.522 120.991 120.400 0.115 0.000 2.220 284 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 284 D C 2.157 178.522 176.300 0.108 0.000 1.001 284 D CA 2.208 56.270 54.000 0.103 0.000 0.875 284 D CB -0.591 40.291 40.800 0.136 0.000 0.921 284 D HN 0.801 nan 8.370 nan 0.000 0.454 285 G N 0.349 109.215 108.800 0.109 0.000 2.469 285 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 285 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 285 G C 1.625 176.651 174.900 0.211 0.000 1.150 285 G CA 1.359 46.523 45.100 0.108 0.000 0.763 285 G HN 0.417 nan 8.290 nan 0.000 0.561 286 G N 1.053 109.969 108.800 0.194 0.000 2.453 286 G HA2 0.054 4.014 3.960 -0.000 0.000 0.215 286 G HA3 0.054 4.014 3.960 -0.000 0.000 0.215 286 G C 2.110 177.110 174.900 0.167 0.000 1.201 286 G CA 1.644 46.909 45.100 0.274 0.000 0.784 286 G HN 0.671 nan 8.290 nan 0.000 0.545 287 A N -0.022 122.847 122.820 0.082 0.000 1.908 287 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 287 A C 2.629 180.212 177.584 -0.001 0.000 1.181 287 A CA 2.012 54.058 52.037 0.014 0.000 0.627 287 A CB -0.745 18.267 19.000 0.020 0.000 0.818 287 A HN 0.281 nan 8.150 nan 0.000 0.445 288 V N 1.230 121.183 119.914 0.064 0.000 2.295 288 V HA -0.276 3.843 4.120 -0.000 0.000 0.246 288 V C 2.578 178.707 176.094 0.059 0.000 1.049 288 V CA 2.119 64.456 62.300 0.063 0.000 1.024 288 V CB -1.127 30.750 31.823 0.090 0.000 0.648 288 V HN 0.938 nan 8.190 nan 0.000 0.447 289 H N -1.005 118.075 119.070 0.016 0.000 2.546 289 H HA -0.017 4.538 4.556 -0.000 0.000 0.277 289 H C 1.625 176.959 175.328 0.009 0.000 1.004 289 H CA 0.932 56.989 56.048 0.016 0.000 1.231 289 H CB -0.014 29.760 29.762 0.019 0.000 1.382 289 H HN 0.348 nan 8.280 nan 0.000 0.580 290 L N 1.936 122.877 121.223 -0.469 0.000 2.607 290 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 290 L C 0.385 177.157 176.870 -0.163 0.000 1.123 290 L CA 0.296 54.912 54.840 -0.374 0.000 0.890 290 L CB -0.196 41.627 42.059 -0.393 0.000 1.103 290 L HN 0.087 nan 8.230 nan 0.000 0.468 291 T N 0.055 114.546 114.554 -0.106 0.000 2.901 291 T HA 0.454 4.804 4.350 -0.000 0.000 0.301 291 T C 1.108 175.778 174.700 -0.049 0.000 1.012 291 T CA 0.600 62.663 62.100 -0.062 0.000 1.135 291 T CB 0.864 69.708 68.868 -0.041 0.000 0.936 291 T HN 0.558 nan 8.240 nan 0.000 0.539 292 G N 3.471 112.245 108.800 -0.044 0.000 2.622 292 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.307 292 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.307 292 G C 1.086 175.965 174.900 -0.034 0.000 1.226 292 G CA 0.762 45.840 45.100 -0.036 0.000 0.997 292 G HN 1.208 nan 8.290 nan 0.000 0.551 293 T N -0.764 113.776 114.554 -0.024 0.000 3.188 293 T HA 0.554 4.904 4.350 -0.000 0.000 0.250 293 T C 1.317 176.010 174.700 -0.011 0.000 1.077 293 T CA 1.168 63.257 62.100 -0.019 0.000 0.967 293 T CB -0.084 68.777 68.868 -0.011 0.000 1.006 293 T HN 2.679 nan 8.240 nan 0.000 0.552 294 G N 0.184 108.978 108.800 -0.011 0.000 3.069 294 G HA2 0.175 4.135 3.960 -0.000 0.000 0.686 294 G HA3 0.175 4.135 3.960 -0.000 0.000 0.686 294 G C -1.128 173.799 174.900 0.045 0.000 1.161 294 G CA -0.696 44.411 45.100 0.012 0.000 0.804 294 G HN 0.616 nan 8.290 nan 0.000 0.608 295 V N 4.039 123.995 119.914 0.070 0.000 2.444 295 V HA 0.553 4.672 4.120 -0.000 0.000 0.294 295 V C -1.955 174.208 176.094 0.115 0.000 1.022 295 V CA -1.712 60.634 62.300 0.077 0.000 0.850 295 V CB 2.235 34.093 31.823 0.058 0.000 0.992 295 V HN 0.660 nan 8.190 nan 0.000 0.426 296 P HA 0.216 nan 4.420 nan 0.000 0.261 296 P C -0.372 176.970 177.300 0.069 0.000 1.203 296 P CA 0.578 63.727 63.100 0.082 0.000 0.767 296 P CB 0.240 31.968 31.700 0.046 0.000 0.785 297 T N 4.333 118.924 114.554 0.061 0.000 2.952 297 T HA 0.652 5.001 4.350 -0.000 0.000 0.305 297 T C -0.448 174.260 174.700 0.013 0.000 1.064 297 T CA -0.615 61.517 62.100 0.054 0.000 1.008 297 T CB 0.777 69.700 68.868 0.091 0.000 1.078 297 T HN 0.286 nan 8.240 nan 0.000 0.459 298 L N 0.253 121.491 121.223 0.026 0.000 2.409 298 L HA 1.005 5.344 4.340 -0.000 0.000 0.255 298 L C -1.362 175.513 176.870 0.008 0.000 1.027 298 L CA -1.095 53.743 54.840 -0.003 0.000 0.834 298 L CB 1.374 43.433 42.059 -0.001 0.000 1.426 298 L HN 0.378 nan 8.230 nan 0.000 0.411 302 P HA 0.503 nan 4.420 nan 0.000 0.275 302 P C 0.224 177.551 177.300 0.045 0.000 1.227 302 P CA 0.078 63.193 63.100 0.026 0.000 0.781 302 P CB 1.383 33.080 31.700 -0.005 0.000 0.906 303 A N 3.215 126.057 122.820 0.038 0.000 2.366 303 A HA 0.554 4.874 4.320 -0.000 0.000 0.249 303 A C 0.609 178.217 177.584 0.039 0.000 1.084 303 A CA 0.190 52.252 52.037 0.042 0.000 0.794 303 A CB -0.348 18.664 19.000 0.021 0.000 1.034 303 A HN 0.685 nan 8.150 nan 0.000 0.491 304 T N -0.620 113.959 114.554 0.041 0.000 2.901 304 T HA 0.700 5.050 4.350 -0.000 0.000 0.293 304 T C -0.450 174.233 174.700 -0.028 0.000 1.084 304 T CA -0.956 61.178 62.100 0.057 0.000 1.008 304 T CB 1.232 70.176 68.868 0.127 0.000 1.170 304 T HN 0.659 nan 8.240 nan 0.000 0.509 305 R N 1.379 121.837 120.500 -0.071 0.000 2.407 305 R HA 0.534 4.874 4.340 -0.000 0.000 0.303 305 R C -0.271 175.850 176.300 -0.297 0.000 0.981 305 R CA -0.697 55.213 56.100 -0.316 0.000 0.905 305 R CB 0.458 30.512 30.300 -0.411 0.000 1.099 305 R HN 0.853 nan 8.270 nan 0.000 0.459 306 H N -0.540 118.483 119.070 -0.078 0.000 4.734 306 H HA -0.165 4.390 4.556 -0.000 0.000 0.252 306 H C -0.041 175.238 175.328 -0.082 0.000 0.525 306 H CA 0.753 56.745 56.048 -0.094 0.000 0.682 306 H CB -0.809 28.887 29.762 -0.109 0.000 0.876 306 H HN 0.958 nan 8.280 nan 0.000 0.317 307 G N -1.376 107.446 108.800 0.037 0.000 2.442 307 G HA2 0.390 4.350 3.960 -0.000 0.000 0.296 307 G HA3 0.390 4.350 3.960 -0.000 0.000 0.296 307 G C -0.824 174.113 174.900 0.062 0.000 1.564 307 G CA -0.040 45.060 45.100 -0.001 0.000 0.828 307 G HN 1.063 nan 8.290 nan 0.000 0.571 308 H N -1.819 117.257 119.070 0.010 0.000 2.741 308 H HA -0.265 4.290 4.556 -0.000 0.000 0.305 308 H C 0.961 176.280 175.328 -0.016 0.000 1.169 308 H CA 0.923 56.988 56.048 0.028 0.000 1.144 308 H CB -1.759 28.020 29.762 0.029 0.000 1.397 308 H HN 1.253 nan 8.280 nan 0.000 0.409 309 C N -4.307 114.956 119.300 -0.061 0.000 3.275 309 C HA 0.822 5.282 4.460 -0.000 0.000 0.373 309 C C 1.994 176.442 174.990 -0.904 0.000 1.934 309 C CA -0.207 58.543 59.018 -0.447 0.000 1.228 309 C CB 0.961 28.538 27.740 -0.271 0.000 2.317 309 C HN 0.295 nan 8.230 nan 0.000 0.437 310 A N 0.344 122.480 122.820 -1.140 0.000 2.024 310 A HA 0.476 4.796 4.320 -0.000 0.000 0.220 310 A C 1.051 178.397 177.584 -0.397 0.000 1.164 310 A CA 1.966 53.466 52.037 -0.894 0.000 0.643 310 A CB -0.753 17.945 19.000 -0.504 0.000 0.806 310 A HN 2.381 nan 8.150 nan 0.000 0.451 311 A N -1.717 120.893 122.820 -0.351 0.000 2.555 311 A HA 0.617 4.937 4.320 -0.000 0.000 0.297 311 A C -0.388 177.031 177.584 -0.275 0.000 1.060 311 A CA -0.168 51.680 52.037 -0.316 0.000 0.710 311 A CB 0.710 19.543 19.000 -0.278 0.000 1.282 311 A HN 0.216 nan 8.150 nan 0.000 0.399 312 S N 0.458 115.930 115.700 -0.380 0.000 2.704 312 S HA 0.828 5.298 4.470 -0.000 0.000 0.305 312 S C -0.444 174.023 174.600 -0.222 0.000 1.107 312 S CA -0.457 57.627 58.200 -0.194 0.000 0.993 312 S CB 1.169 64.327 63.200 -0.071 0.000 1.110 312 S HN 0.574 nan 8.310 nan 0.000 0.534 313 I N 1.225 121.837 120.570 0.069 0.000 2.509 313 I HA 0.706 4.876 4.170 -0.000 0.000 0.293 313 I C -0.251 176.013 176.117 0.244 0.000 1.020 313 I CA -0.602 60.787 61.300 0.149 0.000 1.088 313 I CB 1.829 39.895 38.000 0.110 0.000 1.267 313 I HN 0.689 nan 8.210 nan 0.000 0.430 314 A N 4.375 127.377 122.820 0.304 0.000 2.515 314 A HA 0.544 4.864 4.320 -0.000 0.000 0.296 314 A C -1.540 176.088 177.584 0.074 0.000 1.094 314 A CA -0.587 51.544 52.037 0.157 0.000 0.718 314 A CB 1.903 20.948 19.000 0.075 0.000 1.307 314 A HN 0.698 nan 8.150 nan 0.000 0.408 315 D N 0.836 121.248 120.400 0.020 0.000 2.280 315 D HA 0.247 4.886 4.640 -0.000 0.000 0.236 315 D C 0.865 177.155 176.300 -0.016 0.000 1.082 315 D CA -0.373 53.630 54.000 0.006 0.000 0.834 315 D CB 1.566 42.361 40.800 -0.009 0.000 1.100 315 D HN 0.431 nan 8.370 nan 0.000 0.486 316 C N 3.767 123.060 119.300 -0.011 0.000 2.413 316 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 316 C C 2.597 177.578 174.990 -0.016 0.000 1.265 316 C CA 0.405 59.407 59.018 -0.026 0.000 1.752 316 C CB -0.858 26.877 27.740 -0.007 0.000 1.998 316 C HN 0.726 nan 8.230 nan 0.000 0.489 317 R N 1.016 121.512 120.500 -0.006 0.000 2.091 317 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 317 R C 1.667 177.960 176.300 -0.011 0.000 1.136 317 R CA 2.064 58.160 56.100 -0.005 0.000 0.959 317 R CB -0.394 29.902 30.300 -0.006 0.000 0.856 317 R HN 0.467 nan 8.270 nan 0.000 0.437 318 D N 0.409 120.798 120.400 -0.018 0.000 2.123 318 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 318 D C 1.897 178.189 176.300 -0.013 0.000 0.992 318 D CA 1.432 55.421 54.000 -0.018 0.000 0.833 318 D CB -0.164 40.624 40.800 -0.021 0.000 0.954 318 D HN 0.352 nan 8.370 nan 0.000 0.455 319 I N 0.323 120.879 120.570 -0.023 0.000 2.252 319 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 319 I C 2.387 178.521 176.117 0.029 0.000 1.102 319 I CA 0.623 61.914 61.300 -0.015 0.000 1.385 319 I CB -0.158 37.793 38.000 -0.081 0.000 1.064 319 I HN -0.024 nan 8.210 nan 0.000 0.414 320 L N -0.016 121.222 121.223 0.024 0.000 2.083 320 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 320 L C 1.563 178.445 176.870 0.020 0.000 1.083 320 L CA 0.962 55.824 54.840 0.036 0.000 0.752 320 L CB -0.518 41.558 42.059 0.028 0.000 0.899 320 L HN 0.334 nan 8.230 nan 0.000 0.433 324 Q N 0.956 120.757 119.800 0.001 0.000 2.050 324 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 324 Q C 2.223 178.209 176.000 -0.024 0.000 0.980 324 Q CA 1.678 57.475 55.803 -0.011 0.000 0.840 324 Q CB 0.058 28.788 28.738 -0.013 0.000 0.898 324 Q HN 0.320 nan 8.270 nan 0.000 0.424 325 L N 0.672 121.877 121.223 -0.029 0.000 2.083 325 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 325 L C 2.025 178.871 176.870 -0.040 0.000 1.083 325 L CA 1.494 56.304 54.840 -0.050 0.000 0.752 325 L CB -0.458 41.569 42.059 -0.053 0.000 0.899 325 L HN 0.285 nan 8.230 nan 0.000 0.433 326 L N -1.289 119.927 121.223 -0.013 0.000 2.017 326 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 326 L C 2.735 179.610 176.870 0.010 0.000 1.073 326 L CA 1.556 56.400 54.840 0.006 0.000 0.745 326 L CB -0.884 41.185 42.059 0.017 0.000 0.894 326 L HN 0.412 nan 8.230 nan 0.000 0.432 327 S N -0.059 115.642 115.700 0.001 0.000 2.359 327 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 327 S C 2.129 176.729 174.600 0.001 0.000 1.035 327 S CA 1.476 59.677 58.200 0.000 0.000 1.018 327 S CB -0.194 63.001 63.200 -0.007 0.000 0.876 327 S HN 0.421 nan 8.310 nan 0.000 0.448 328 A N 1.397 124.206 122.820 -0.018 0.000 1.933 328 A HA 0.096 4.415 4.320 -0.000 0.000 0.218 328 A C 2.303 179.873 177.584 -0.024 0.000 1.175 328 A CA 1.432 53.450 52.037 -0.031 0.000 0.628 328 A CB -0.787 18.173 19.000 -0.066 0.000 0.814 328 A HN 0.596 nan 8.150 nan 0.000 0.444 329 L N -0.787 120.416 121.223 -0.033 0.000 2.017 329 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 329 L C 2.509 179.498 176.870 0.199 0.000 1.073 329 L CA 1.404 56.264 54.840 0.034 0.000 0.745 329 L CB -0.562 41.520 42.059 0.037 0.000 0.894 329 L HN 0.365 nan 8.230 nan 0.000 0.432 330 I N -0.479 120.161 120.570 0.117 0.000 2.226 330 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 330 I C 2.561 178.736 176.117 0.096 0.000 1.100 330 I CA 1.343 62.707 61.300 0.106 0.000 1.374 330 I CB -0.226 37.810 38.000 0.060 0.000 1.057 330 I HN 0.322 nan 8.210 nan 0.000 0.413 331 Q N 0.167 120.010 119.800 0.072 0.000 2.364 331 Q HA -0.140 4.200 4.340 -0.000 0.000 0.209 331 Q C 1.726 177.781 176.000 0.092 0.000 0.977 331 Q CA 0.984 56.822 55.803 0.058 0.000 0.885 331 Q CB 0.006 28.762 28.738 0.030 0.000 0.941 331 Q HN 0.478 nan 8.270 nan 0.000 0.464 332 R N -0.567 120.033 120.500 0.167 0.000 2.397 332 R HA 0.118 4.458 4.340 -0.000 0.000 0.241 332 R C -0.308 176.147 176.300 0.259 0.000 0.914 332 R CA -0.258 55.991 56.100 0.247 0.000 1.071 332 R CB 0.587 31.104 30.300 0.361 0.000 1.116 332 R HN -0.011 nan 8.270 nan 0.000 0.524 333 L N 2.964 124.295 121.223 0.181 0.000 2.423 333 L HA 0.100 4.440 4.340 -0.000 0.000 0.249 333 L C 0.364 177.218 176.870 -0.026 0.000 1.276 333 L CA 0.303 55.164 54.840 0.035 0.000 1.199 333 L CB -0.486 41.614 42.059 0.068 0.000 1.407 333 L HN 0.123 nan 8.230 nan 0.000 0.410 334 T N -1.916 112.608 114.554 -0.049 0.000 2.816 334 T HA 0.220 4.570 4.350 -0.000 0.000 0.282 334 T C 1.374 176.028 174.700 -0.078 0.000 0.993 334 T CA -0.545 61.528 62.100 -0.045 0.000 0.994 334 T CB 1.321 70.171 68.868 -0.030 0.000 1.025 334 T HN 0.391 nan 8.240 nan 0.000 0.529 335 R N 0.643 121.111 120.500 -0.054 0.000 2.091 335 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 335 R C 2.193 178.445 176.300 -0.080 0.000 1.136 335 R CA 2.032 58.097 56.100 -0.058 0.000 0.959 335 R CB -0.948 29.330 30.300 -0.036 0.000 0.856 335 R HN 0.815 nan 8.270 nan 0.000 0.437 336 E N -0.705 119.450 120.200 -0.075 0.000 2.106 336 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 336 E C 1.662 178.184 176.600 -0.130 0.000 0.984 336 E CA 1.919 58.269 56.400 -0.084 0.000 0.806 336 E CB -0.367 29.298 29.700 -0.059 0.000 0.750 336 E HN 0.411 nan 8.360 nan 0.000 0.458 337 T N 0.157 114.609 114.554 -0.169 0.000 2.652 337 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 337 T C 1.916 176.408 174.700 -0.347 0.000 1.039 337 T CA 2.042 63.962 62.100 -0.300 0.000 1.153 337 T CB -0.576 68.048 68.868 -0.406 0.000 0.863 337 T HN 0.271 nan 8.240 nan 0.000 0.428 338 V N 0.486 120.232 119.914 -0.280 0.000 2.809 338 V HA -0.014 4.106 4.120 -0.000 0.000 0.256 338 V C 2.208 178.194 176.094 -0.179 0.000 1.080 338 V CA 1.048 63.203 62.300 -0.242 0.000 1.102 338 V CB -0.834 30.885 31.823 -0.172 0.000 0.705 338 V HN 0.330 nan 8.190 nan 0.000 0.475 339 V N 0.213 120.037 119.914 -0.150 0.000 2.379 339 V HA -0.222 3.897 4.120 -0.000 0.000 0.245 339 V C 2.694 178.697 176.094 -0.153 0.000 1.044 339 V CA 2.409 64.634 62.300 -0.124 0.000 1.036 339 V CB -0.661 31.109 31.823 -0.089 0.000 0.664 339 V HN 0.585 nan 8.190 nan 0.000 0.453 340 Q N -0.234 119.465 119.800 -0.168 0.000 2.050 340 Q HA -0.143 4.196 4.340 -0.000 0.000 0.202 340 Q C 2.102 177.975 176.000 -0.213 0.000 0.980 340 Q CA 1.679 57.380 55.803 -0.170 0.000 0.840 340 Q CB -0.173 28.469 28.738 -0.161 0.000 0.898 340 Q HN 0.582 nan 8.270 nan 0.000 0.424 341 L N -0.723 120.351 121.223 -0.249 0.000 2.551 341 L HA -0.054 4.286 4.340 -0.000 0.000 0.228 341 L C 1.884 178.579 176.870 -0.291 0.000 1.153 341 L CA 0.904 55.594 54.840 -0.251 0.000 0.851 341 L CB -0.108 41.790 42.059 -0.268 0.000 0.959 341 L HN 0.171 nan 8.230 nan 0.000 0.451 342 T N -2.197 112.175 114.554 -0.302 0.000 3.129 342 T HA 0.032 4.382 4.350 -0.000 0.000 0.267 342 T C 0.150 174.522 174.700 -0.546 0.000 1.018 342 T CA -0.412 61.457 62.100 -0.386 0.000 0.903 342 T CB -0.129 68.654 68.868 -0.141 0.000 1.067 342 T HN 0.014 nan 8.240 nan 0.000 0.549 343 D N 0.622 120.736 120.400 -0.476 0.000 2.347 343 D HA 0.230 4.869 4.640 -0.000 0.000 0.235 343 D C 0.085 176.142 176.300 -0.404 0.000 1.149 343 D CA -0.680 53.128 54.000 -0.320 0.000 0.850 343 D CB 0.244 40.941 40.800 -0.172 0.000 1.061 343 D HN 0.292 nan 8.370 nan 0.000 0.487 344 F N 2.156 122.098 119.950 -0.014 0.000 2.727 344 F HA 0.252 4.779 4.527 -0.000 0.000 0.302 344 F C 1.529 177.324 175.800 -0.008 0.000 1.097 344 F CA -0.377 57.617 58.000 -0.009 0.000 1.330 344 F CB 0.265 39.261 39.000 -0.007 0.000 1.084 344 F HN 0.004 nan 8.300 nan 0.000 0.578 345 R N 0.000 120.566 120.500 0.111 0.000 2.786 345 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 345 R CA 0.000 56.141 56.100 0.069 0.000 0.921 345 R CB 0.000 30.325 30.300 0.042 0.000 0.687 345 R HN 0.000 nan 8.270 nan 0.000 0.535