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 2vxs_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS SYAMSWVRQA PGKGLEWVSA DATA SEQUENCE IGSGGSTYYA DSVKGRFTIS RDNSKNTLYL QLRAEDTAVY YcARDLIHGT DATA SEQUENCE RNWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPQPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.640 176.600 0.067 0.000 1.382 1 E CA 0.000 56.424 56.400 0.040 0.000 0.976 1 E CB 0.000 29.722 29.700 0.036 0.000 0.812 2 V N 3.608 123.563 119.914 0.067 0.000 2.479 2 V HA 0.399 4.519 4.120 0.000 0.000 0.281 2 V C -0.221 175.935 176.094 0.103 0.000 1.031 2 V CA 0.237 62.606 62.300 0.115 0.000 1.038 2 V CB 0.951 32.761 31.823 -0.022 0.000 0.981 2 V HN 0.526 nan 8.190 nan 0.000 0.478 3 Q N 5.763 125.654 119.800 0.152 0.000 2.356 3 Q HA 0.645 4.986 4.340 0.000 0.000 0.270 3 Q C -1.345 174.728 176.000 0.122 0.000 1.058 3 Q CA -0.672 55.190 55.803 0.100 0.000 0.802 3 Q CB 3.050 31.820 28.738 0.053 0.000 1.303 3 Q HN 0.589 nan 8.270 nan 0.000 0.444 4 L N 2.808 124.084 121.223 0.088 0.000 2.446 4 L HA 0.471 4.811 4.340 0.000 0.000 0.268 4 L C -0.852 176.052 176.870 0.057 0.000 0.975 4 L CA -0.274 54.608 54.840 0.070 0.000 0.848 4 L CB 1.795 43.888 42.059 0.057 0.000 1.225 4 L HN 0.364 nan 8.230 nan 0.000 0.410 5 L N 3.489 124.731 121.223 0.032 0.000 2.277 5 L HA 0.454 4.794 4.340 0.000 0.000 0.284 5 L C -0.371 176.533 176.870 0.056 0.000 1.028 5 L CA -0.484 54.380 54.840 0.040 0.000 0.835 5 L CB 1.581 43.650 42.059 0.016 0.000 1.215 5 L HN 0.614 nan 8.230 nan 0.000 0.425 6 E N 2.439 122.697 120.200 0.097 0.000 2.313 6 E HA 0.517 4.867 4.350 0.000 0.000 0.272 6 E C -0.502 176.159 176.600 0.103 0.000 1.038 6 E CA -0.208 56.285 56.400 0.156 0.000 0.863 6 E CB 1.626 31.470 29.700 0.240 0.000 1.060 6 E HN 0.588 nan 8.360 nan 0.000 0.402 7 S N -0.196 115.567 115.700 0.104 0.000 2.615 7 S HA 0.729 5.199 4.470 0.000 0.000 0.269 7 S C 0.479 175.093 174.600 0.023 0.000 1.161 7 S CA -0.399 57.829 58.200 0.046 0.000 0.817 7 S CB 1.505 64.722 63.200 0.028 0.000 1.131 7 S HN 0.949 nan 8.310 nan 0.000 0.467 8 G N -0.431 108.358 108.800 -0.017 0.000 2.231 8 G HA2 0.102 4.062 3.960 0.000 0.000 0.206 8 G HA3 0.102 4.062 3.960 0.000 0.000 0.206 8 G C 0.600 175.445 174.900 -0.093 0.000 0.996 8 G CA 0.058 45.127 45.100 -0.052 0.000 0.645 8 G HN 1.596 nan 8.290 nan 0.000 0.498 9 G N -0.035 108.712 108.800 -0.088 0.000 2.503 9 G HA2 0.761 4.722 3.960 0.000 0.000 0.257 9 G HA3 0.761 4.722 3.960 0.000 0.000 0.257 9 G C 0.487 175.336 174.900 -0.084 0.000 1.214 9 G CA 0.756 45.793 45.100 -0.105 0.000 0.839 9 G HN 1.597 nan 8.290 nan 0.000 0.559 10 G N -0.530 108.220 108.800 -0.084 0.000 2.335 10 G HA2 0.443 4.403 3.960 0.000 0.000 0.291 10 G HA3 0.443 4.403 3.960 0.000 0.000 0.291 10 G C -1.639 173.226 174.900 -0.059 0.000 1.261 10 G CA -0.832 44.223 45.100 -0.075 0.000 0.871 10 G HN 0.942 nan 8.290 nan 0.000 0.491 11 L N 1.094 122.288 121.223 -0.047 0.000 2.360 11 L HA 0.642 4.982 4.340 0.000 0.000 0.276 11 L C 0.272 177.146 176.870 0.008 0.000 1.121 11 L CA -0.311 54.528 54.840 -0.002 0.000 0.845 11 L CB 0.895 42.971 42.059 0.029 0.000 1.143 11 L HN 0.720 nan 8.230 nan 0.000 0.452 12 V N 2.714 122.641 119.914 0.022 0.000 2.876 12 V HA 0.538 4.658 4.120 0.000 0.000 0.312 12 V C -0.344 175.777 176.094 0.044 0.000 1.085 12 V CA -1.159 61.151 62.300 0.016 0.000 0.945 12 V CB 1.527 33.341 31.823 -0.014 0.000 1.017 12 V HN 0.728 nan 8.190 nan 0.000 0.428 13 Q N 1.551 121.373 119.800 0.036 0.000 2.421 13 Q HA 0.314 4.654 4.340 0.000 0.000 0.255 13 Q C -2.460 173.562 176.000 0.036 0.000 1.013 13 Q CA -1.456 54.371 55.803 0.040 0.000 0.895 13 Q CB 0.311 29.065 28.738 0.027 0.000 1.271 13 Q HN 0.477 nan 8.270 nan 0.000 0.460 14 P HA -0.023 nan 4.420 nan 0.000 0.269 14 P C 0.559 177.875 177.300 0.027 0.000 1.209 14 P CA 0.881 64.004 63.100 0.038 0.000 0.776 14 P CB 0.392 32.114 31.700 0.038 0.000 0.876 15 G N 0.871 109.688 108.800 0.028 0.000 2.205 15 G HA2 -0.189 3.771 3.960 0.000 0.000 0.261 15 G HA3 -0.189 3.771 3.960 0.000 0.000 0.261 15 G C 0.703 175.610 174.900 0.012 0.000 0.980 15 G CA 0.058 45.170 45.100 0.020 0.000 0.632 15 G HN 0.883 nan 8.290 nan 0.000 0.533 16 G N -0.501 108.304 108.800 0.009 0.000 2.508 16 G HA2 0.663 4.623 3.960 0.000 0.000 0.278 16 G HA3 0.663 4.623 3.960 0.000 0.000 0.278 16 G C 0.188 175.074 174.900 -0.024 0.000 1.389 16 G CA 0.963 46.058 45.100 -0.007 0.000 1.050 16 G HN 1.673 nan 8.290 nan 0.000 0.522 17 S N -1.895 113.776 115.700 -0.048 0.000 2.556 17 S HA 0.703 5.173 4.470 0.000 0.000 0.271 17 S C -1.615 172.917 174.600 -0.114 0.000 1.135 17 S CA -0.622 57.528 58.200 -0.082 0.000 0.858 17 S CB 1.838 64.996 63.200 -0.071 0.000 1.114 17 S HN 0.985 nan 8.310 nan 0.000 0.468 18 L N 2.091 123.209 121.223 -0.174 0.000 2.612 18 L HA 0.656 4.996 4.340 0.000 0.000 0.256 18 L C -1.145 175.571 176.870 -0.257 0.000 0.949 18 L CA -0.257 54.462 54.840 -0.200 0.000 0.867 18 L CB 2.204 44.128 42.059 -0.225 0.000 1.417 18 L HN 0.915 nan 8.230 nan 0.000 0.414 19 R N 4.206 124.581 120.500 -0.208 0.000 2.451 19 R HA 0.714 5.054 4.340 0.000 0.000 0.307 19 R C -1.799 174.404 176.300 -0.163 0.000 0.965 19 R CA -0.604 55.380 56.100 -0.194 0.000 0.865 19 R CB 1.029 31.256 30.300 -0.123 0.000 1.174 19 R HN 0.711 nan 8.270 nan 0.000 0.455 20 L N 3.147 124.222 121.223 -0.245 0.000 2.325 20 L HA 0.496 4.836 4.340 0.000 0.000 0.279 20 L C 0.148 177.057 176.870 0.064 0.000 1.054 20 L CA -0.667 54.052 54.840 -0.201 0.000 0.804 20 L CB 1.809 43.526 42.059 -0.569 0.000 1.200 20 L HN 0.715 nan 8.230 nan 0.000 0.436 21 S N 0.806 116.610 115.700 0.172 0.000 2.599 21 S HA 0.655 5.125 4.470 0.000 0.000 0.294 21 S C -0.906 173.839 174.600 0.242 0.000 1.094 21 S CA -0.843 57.481 58.200 0.206 0.000 0.931 21 S CB 2.032 65.320 63.200 0.146 0.000 1.093 21 S HN 0.734 nan 8.310 nan 0.000 0.488 22 c N 2.289 120.958 118.600 0.115 0.000 2.432 22 c HA 0.820 5.390 4.570 0.000 0.000 0.334 22 c C 0.132 174.160 174.090 -0.103 0.000 1.155 22 c CA -0.100 56.252 56.329 0.038 0.000 1.335 22 c CB -0.306 42.157 42.510 -0.079 0.000 1.964 22 c HN 1.229 nan 8.230 nan 0.000 0.444 23 A N 4.666 127.430 122.820 -0.094 0.000 2.289 23 A HA 0.799 5.119 4.320 0.000 0.000 0.298 23 A C 0.219 177.708 177.584 -0.158 0.000 1.208 23 A CA 0.153 52.089 52.037 -0.169 0.000 0.845 23 A CB 0.563 19.491 19.000 -0.119 0.000 1.125 23 A HN 1.879 nan 8.150 nan 0.000 0.517 24 A N 2.397 125.043 122.820 -0.291 0.000 2.330 24 A HA 0.812 5.132 4.320 0.000 0.000 0.327 24 A C 0.229 177.612 177.584 -0.334 0.000 1.155 24 A CA 0.133 52.038 52.037 -0.219 0.000 0.803 24 A CB 0.845 19.738 19.000 -0.178 0.000 1.208 24 A HN 2.029 nan 8.150 nan 0.000 0.477 25 S N 0.588 116.167 115.700 -0.202 0.000 2.651 25 S HA 0.745 5.215 4.470 0.000 0.000 0.279 25 S C 0.532 175.072 174.600 -0.100 0.000 1.148 25 S CA 0.243 58.315 58.200 -0.212 0.000 0.837 25 S CB 1.197 64.329 63.200 -0.113 0.000 1.138 25 S HN 2.630 nan 8.310 nan 0.000 0.478 26 G N 0.167 108.920 108.800 -0.077 0.000 2.148 26 G HA2 -0.102 3.858 3.960 0.000 0.000 0.254 26 G HA3 -0.102 3.858 3.960 0.000 0.000 0.254 26 G C -0.191 174.812 174.900 0.171 0.000 0.981 26 G CA 0.735 45.867 45.100 0.054 0.000 0.670 26 G HN 1.966 nan 8.290 nan 0.000 0.528 27 F N -2.978 116.975 119.950 0.004 0.000 2.741 27 F HA 0.737 5.265 4.527 0.000 0.000 0.313 27 F C -0.174 175.693 175.800 0.111 0.000 1.153 27 F CA -0.962 57.050 58.000 0.020 0.000 0.931 27 F CB 0.663 39.592 39.000 -0.118 0.000 1.335 27 F HN -0.046 nan 8.300 nan 0.000 0.460 28 T N 3.155 117.947 114.554 0.395 0.000 3.185 28 T HA 0.114 4.464 4.350 0.000 0.000 0.287 28 T C 0.709 175.657 174.700 0.413 0.000 1.051 28 T CA 0.101 62.378 62.100 0.296 0.000 1.051 28 T CB -0.750 68.291 68.868 0.288 0.000 1.034 28 T HN 0.599 nan 8.240 nan 0.000 0.685 29 F N 3.341 123.276 119.950 -0.024 0.000 2.069 29 F HA -0.203 4.324 4.527 0.000 0.000 0.298 29 F C 2.467 178.406 175.800 0.231 0.000 1.113 29 F CA 1.867 59.868 58.000 0.002 0.000 1.214 29 F CB -0.023 38.839 39.000 -0.229 0.000 0.978 29 F HN 0.543 nan 8.300 nan 0.000 0.474 30 S N -1.396 114.355 115.700 0.084 0.000 2.603 30 S HA -0.022 4.448 4.470 0.000 0.000 0.229 30 S C 1.304 175.871 174.600 -0.055 0.000 0.972 30 S CA 0.734 58.903 58.200 -0.052 0.000 0.935 30 S CB -0.442 62.795 63.200 0.063 0.000 0.769 30 S HN 0.292 nan 8.310 nan 0.000 0.536 31 S N 0.123 115.817 115.700 -0.011 0.000 2.557 31 S HA 0.356 4.826 4.470 0.000 0.000 0.223 31 S C -0.786 173.560 174.600 -0.423 0.000 0.969 31 S CA -0.503 57.589 58.200 -0.181 0.000 0.927 31 S CB -0.106 62.968 63.200 -0.209 0.000 0.806 31 S HN 0.623 nan 8.310 nan 0.000 0.489 32 Y N 1.542 121.787 120.300 -0.092 0.000 2.350 32 Y HA 0.622 5.173 4.550 0.000 0.000 0.338 32 Y C 0.350 176.149 175.900 -0.168 0.000 0.961 32 Y CA -1.262 56.768 58.100 -0.117 0.000 1.100 32 Y CB 0.952 39.353 38.460 -0.098 0.000 1.179 32 Y HN 0.089 nan 8.280 nan 0.000 0.454 33 A N 4.856 127.683 122.820 0.012 0.000 2.466 33 A HA 0.543 4.864 4.320 0.000 0.000 0.238 33 A C -0.251 177.319 177.584 -0.024 0.000 1.074 33 A CA 0.090 52.127 52.037 0.000 0.000 0.774 33 A CB 0.157 19.167 19.000 0.017 0.000 1.015 33 A HN 0.679 nan 8.150 nan 0.000 0.498 34 M N 0.759 120.337 119.600 -0.036 0.000 2.593 34 M HA 0.569 5.049 4.480 0.000 0.000 0.290 34 M C -0.300 175.955 176.300 -0.074 0.000 1.244 34 M CA -0.369 54.874 55.300 -0.096 0.000 0.857 34 M CB 1.840 34.380 32.600 -0.101 0.000 1.738 34 M HN 0.957 nan 8.290 nan 0.000 0.461 35 S N -0.638 114.955 115.700 -0.178 0.000 2.625 35 S HA 0.801 5.271 4.470 0.000 0.000 0.271 35 S C -2.128 172.335 174.600 -0.229 0.000 1.161 35 S CA -0.943 57.214 58.200 -0.071 0.000 0.820 35 S CB 1.741 65.017 63.200 0.126 0.000 1.137 35 S HN 0.712 nan 8.310 nan 0.000 0.470 36 W N 0.412 121.728 121.300 0.027 0.000 2.739 36 W HA 0.721 5.381 4.660 0.000 0.000 0.331 36 W C -1.184 175.360 176.519 0.042 0.000 1.049 36 W CA -0.583 56.806 57.345 0.073 0.000 1.234 36 W CB 2.129 31.666 29.460 0.128 0.000 1.404 36 W HN 0.608 nan 8.180 nan 0.000 0.477 37 V N 3.747 123.905 119.914 0.408 0.000 2.841 37 V HA 0.627 4.747 4.120 0.000 0.000 0.310 37 V C -0.265 176.057 176.094 0.379 0.000 1.090 37 V CA -1.265 61.249 62.300 0.356 0.000 0.930 37 V CB 1.939 34.003 31.823 0.402 0.000 1.014 37 V HN 0.635 nan 8.190 nan 0.000 0.425 38 R N 2.688 123.291 120.500 0.171 0.000 2.930 38 R HA 0.877 5.217 4.340 0.000 0.000 0.257 38 R C -1.117 175.223 176.300 0.068 0.000 1.107 38 R CA -0.965 55.084 56.100 -0.085 0.000 0.999 38 R CB 2.232 32.107 30.300 -0.709 0.000 1.209 38 R HN 0.619 nan 8.270 nan 0.000 0.486 39 Q N 1.025 120.834 119.800 0.014 0.000 2.444 39 Q HA 0.405 4.745 4.340 0.000 0.000 0.239 39 Q C -1.681 174.347 176.000 0.046 0.000 0.853 39 Q CA -0.466 55.391 55.803 0.090 0.000 0.856 39 Q CB 2.121 30.989 28.738 0.217 0.000 1.413 39 Q HN 0.865 nan 8.270 nan 0.000 0.437 40 A N 4.860 127.704 122.820 0.040 0.000 2.407 40 A HA 0.507 4.827 4.320 0.000 0.000 0.248 40 A C -2.178 175.444 177.584 0.063 0.000 1.082 40 A CA -1.014 51.054 52.037 0.052 0.000 0.785 40 A CB -0.117 18.916 19.000 0.054 0.000 1.020 40 A HN 0.586 nan 8.150 nan 0.000 0.489 41 P HA 0.100 nan 4.420 nan 0.000 0.258 41 P C 0.885 178.225 177.300 0.066 0.000 1.187 41 P CA 1.683 64.827 63.100 0.073 0.000 0.767 41 P CB 0.300 32.054 31.700 0.089 0.000 0.770 42 G N 2.308 111.143 108.800 0.058 0.000 2.179 42 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 42 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 42 G C 0.231 175.156 174.900 0.042 0.000 0.977 42 G CA 0.413 45.542 45.100 0.049 0.000 0.641 42 G HN 0.542 nan 8.290 nan 0.000 0.533 43 K N -0.110 120.317 120.400 0.045 0.000 2.393 43 K HA 0.697 5.017 4.320 0.000 0.000 0.241 43 K C 1.132 177.755 176.600 0.038 0.000 1.055 43 K CA 0.155 56.467 56.287 0.041 0.000 0.951 43 K CB 0.672 33.199 32.500 0.045 0.000 1.285 43 K HN 0.370 nan 8.250 nan 0.000 0.500 44 G N 0.029 108.852 108.800 0.038 0.000 2.580 44 G HA2 0.358 4.318 3.960 0.000 0.000 0.278 44 G HA3 0.358 4.318 3.960 0.000 0.000 0.278 44 G C -0.596 174.337 174.900 0.055 0.000 1.212 44 G CA -0.687 44.434 45.100 0.036 0.000 0.939 44 G HN 0.359 nan 8.290 nan 0.000 0.513 45 L N -0.017 121.241 121.223 0.058 0.000 2.426 45 L HA 0.319 4.659 4.340 0.000 0.000 0.271 45 L C 0.591 177.545 176.870 0.140 0.000 1.169 45 L CA 0.211 55.116 54.840 0.108 0.000 0.836 45 L CB 0.813 42.939 42.059 0.111 0.000 1.112 45 L HN 0.511 nan 8.230 nan 0.000 0.465 46 E N 2.218 122.523 120.200 0.174 0.000 2.265 46 E HA 0.106 4.456 4.350 0.000 0.000 0.262 46 E C -1.568 175.187 176.600 0.258 0.000 0.889 46 E CA -0.800 55.711 56.400 0.185 0.000 0.789 46 E CB 1.201 30.970 29.700 0.114 0.000 1.221 46 E HN 0.476 nan 8.360 nan 0.000 0.414 47 W N 5.439 126.805 121.300 0.109 0.000 2.210 47 W HA 0.114 4.774 4.660 0.000 0.000 0.330 47 W C -0.179 176.433 176.519 0.155 0.000 1.334 47 W CA 0.145 57.563 57.345 0.123 0.000 1.227 47 W CB 0.883 30.390 29.460 0.080 0.000 1.178 47 W HN 0.384 nan 8.180 nan 0.000 0.560 48 V N 3.582 123.194 119.914 -0.503 0.000 2.743 48 V HA 0.191 4.311 4.120 0.000 0.000 0.237 48 V C 0.427 175.982 176.094 -0.897 0.000 1.113 48 V CA 0.970 63.024 62.300 -0.410 0.000 1.141 48 V CB 0.156 32.027 31.823 0.079 0.000 0.873 48 V HN 0.570 nan 8.190 nan 0.000 0.486 49 S N -1.802 113.251 115.700 -1.078 0.000 2.595 49 S HA 0.791 5.261 4.470 0.000 0.000 0.270 49 S C -1.678 172.832 174.600 -0.150 0.000 1.145 49 S CA 0.202 58.026 58.200 -0.627 0.000 0.825 49 S CB 1.763 64.931 63.200 -0.053 0.000 1.107 49 S HN 0.838 nan 8.310 nan 0.000 0.461 50 A N 1.710 124.616 122.820 0.142 0.000 2.612 50 A HA 0.915 5.235 4.320 0.000 0.000 0.293 50 A C -1.119 176.661 177.584 0.327 0.000 1.075 50 A CA -0.454 51.775 52.037 0.319 0.000 0.680 50 A CB 0.971 20.249 19.000 0.464 0.000 1.279 50 A HN 1.085 nan 8.150 nan 0.000 0.411 51 I N -0.971 119.755 120.570 0.260 0.000 3.710 51 I HA 0.633 4.803 4.170 0.000 0.000 0.293 51 I C 1.262 177.494 176.117 0.192 0.000 1.170 51 I CA -0.071 61.372 61.300 0.239 0.000 1.186 51 I CB 1.262 39.355 38.000 0.154 0.000 1.308 51 I HN 0.779 nan 8.210 nan 0.000 0.437 52 G N -0.167 108.622 108.800 -0.018 0.000 2.441 52 G HA2 -0.112 3.849 3.960 0.000 0.000 0.212 52 G HA3 -0.112 3.849 3.960 0.000 0.000 0.212 52 G C 1.355 176.227 174.900 -0.048 0.000 1.164 52 G CA 0.903 45.958 45.100 -0.076 0.000 0.811 52 G HN 0.629 nan 8.290 nan 0.000 0.535 53 S N -0.276 115.418 115.700 -0.011 0.000 2.522 53 S HA 0.300 4.771 4.470 0.000 0.000 0.227 53 S C 2.018 176.639 174.600 0.034 0.000 0.986 53 S CA 1.143 59.349 58.200 0.011 0.000 0.929 53 S CB -0.185 63.021 63.200 0.011 0.000 0.769 53 S HN 1.539 nan 8.310 nan 0.000 0.529 54 G N 0.436 109.261 108.800 0.042 0.000 2.179 54 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 54 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 54 G C 0.855 175.786 174.900 0.051 0.000 0.977 54 G CA 0.162 45.302 45.100 0.066 0.000 0.641 54 G HN 1.061 nan 8.290 nan 0.000 0.533 55 G N -0.448 108.371 108.800 0.031 0.000 2.744 55 G HA2 0.388 4.348 3.960 0.000 0.000 0.211 55 G HA3 0.388 4.348 3.960 0.000 0.000 0.211 55 G C 0.591 175.481 174.900 -0.017 0.000 1.143 55 G CA 1.612 46.719 45.100 0.013 0.000 0.788 55 G HN 1.672 nan 8.290 nan 0.000 0.534 56 S N 0.153 115.837 115.700 -0.026 0.000 2.736 56 S HA 0.572 5.042 4.470 0.000 0.000 0.285 56 S C -0.565 173.909 174.600 -0.210 0.000 1.163 56 S CA -0.207 57.911 58.200 -0.136 0.000 1.025 56 S CB 1.276 64.421 63.200 -0.093 0.000 1.030 56 S HN 0.382 nan 8.310 nan 0.000 0.486 57 T N 2.562 116.907 114.554 -0.349 0.000 2.876 57 T HA 0.770 5.120 4.350 0.000 0.000 0.289 57 T C -1.369 173.045 174.700 -0.476 0.000 1.014 57 T CA -0.523 61.410 62.100 -0.280 0.000 0.986 57 T CB 0.944 69.756 68.868 -0.095 0.000 1.021 57 T HN 0.522 nan 8.240 nan 0.000 0.458 58 Y N 0.592 120.743 120.300 -0.249 0.000 2.462 58 Y HA 0.709 5.259 4.550 0.000 0.000 0.346 58 Y C -0.999 174.712 175.900 -0.315 0.000 0.976 58 Y CA -1.389 56.698 58.100 -0.023 0.000 1.044 58 Y CB 1.917 40.587 38.460 0.350 0.000 1.230 58 Y HN 0.724 nan 8.280 nan 0.000 0.455 59 Y N 0.118 120.634 120.300 0.361 0.000 2.479 59 Y HA 0.662 5.212 4.550 0.000 0.000 0.338 59 Y C -0.037 175.925 175.900 0.104 0.000 1.055 59 Y CA -1.615 56.507 58.100 0.036 0.000 1.023 59 Y CB 1.719 40.204 38.460 0.041 0.000 1.287 59 Y HN 0.791 nan 8.280 nan 0.000 0.447 60 A N 1.352 124.187 122.820 0.024 0.000 2.445 60 A HA 0.137 4.457 4.320 0.000 0.000 0.242 60 A C 0.790 178.464 177.584 0.150 0.000 1.075 60 A CA -0.087 52.089 52.037 0.232 0.000 0.777 60 A CB 0.192 19.282 19.000 0.150 0.000 1.013 60 A HN 0.890 nan 8.150 nan 0.000 0.493 61 D N 0.935 121.432 120.400 0.161 0.000 2.182 61 D HA -0.143 4.497 4.640 0.000 0.000 0.201 61 D C 2.148 178.455 176.300 0.012 0.000 0.986 61 D CA 2.113 56.166 54.000 0.089 0.000 0.847 61 D CB -0.109 40.745 40.800 0.090 0.000 0.942 61 D HN 0.653 nan 8.370 nan 0.000 0.467 62 S N -0.535 115.158 115.700 -0.011 0.000 2.607 62 S HA -0.005 4.466 4.470 0.000 0.000 0.224 62 S C 1.580 176.059 174.600 -0.202 0.000 0.969 62 S CA 0.638 58.795 58.200 -0.072 0.000 0.927 62 S CB 0.092 63.266 63.200 -0.043 0.000 0.772 62 S HN 0.212 nan 8.310 nan 0.000 0.533 63 V N -3.214 116.544 119.914 -0.260 0.000 3.411 63 V HA 0.481 4.601 4.120 0.000 0.000 0.287 63 V C 0.164 176.058 176.094 -0.333 0.000 1.543 63 V CA -0.436 61.547 62.300 -0.528 0.000 1.028 63 V CB -0.631 30.611 31.823 -0.968 0.000 0.840 63 V HN 0.197 nan 8.190 nan 0.000 0.435 64 K N 2.314 122.609 120.400 -0.174 0.000 2.504 64 K HA 0.386 4.706 4.320 0.000 0.000 0.278 64 K C 1.354 177.842 176.600 -0.188 0.000 1.025 64 K CA 1.716 57.903 56.287 -0.167 0.000 1.093 64 K CB -0.098 32.387 32.500 -0.026 0.000 0.873 64 K HN 1.171 nan 8.250 nan 0.000 0.483 65 G N 3.999 112.648 108.800 -0.251 0.000 2.225 65 G HA2 -0.328 3.632 3.960 0.000 0.000 0.254 65 G HA3 -0.328 3.632 3.960 0.000 0.000 0.254 65 G C 0.992 175.829 174.900 -0.105 0.000 0.988 65 G CA 0.550 45.556 45.100 -0.156 0.000 0.625 65 G HN 0.652 nan 8.290 nan 0.000 0.527 66 R N -1.384 119.063 120.500 -0.089 0.000 2.221 66 R HA 0.385 4.726 4.340 0.000 0.000 0.195 66 R C 0.176 176.645 176.300 0.281 0.000 0.956 66 R CA 0.234 56.373 56.100 0.065 0.000 1.064 66 R CB 0.362 30.694 30.300 0.053 0.000 1.049 66 R HN 0.259 nan 8.270 nan 0.000 0.534 67 F N 0.750 120.588 119.950 -0.187 0.000 2.458 67 F HA 0.411 4.938 4.527 0.000 0.000 0.330 67 F C 0.077 175.767 175.800 -0.183 0.000 1.082 67 F CA -1.084 56.832 58.000 -0.140 0.000 0.995 67 F CB 2.060 41.029 39.000 -0.051 0.000 1.170 67 F HN -0.300 nan 8.300 nan 0.000 0.478 68 T N 3.978 118.615 114.554 0.139 0.000 2.949 68 T HA 0.432 4.783 4.350 0.000 0.000 0.300 68 T C -0.459 174.419 174.700 0.297 0.000 0.988 68 T CA -0.367 61.872 62.100 0.232 0.000 0.993 68 T CB 1.355 70.284 68.868 0.102 0.000 0.984 68 T HN 0.482 nan 8.240 nan 0.000 0.442 69 I N 3.576 124.426 120.570 0.466 0.000 2.532 69 I HA 0.656 4.826 4.170 0.000 0.000 0.292 69 I C 0.127 176.422 176.117 0.297 0.000 1.014 69 I CA 0.458 61.963 61.300 0.342 0.000 1.340 69 I CB 0.656 38.825 38.000 0.282 0.000 1.422 69 I HN 0.857 nan 8.210 nan 0.000 0.528 70 S N 6.269 122.169 115.700 0.333 0.000 2.615 70 S HA 0.679 5.149 4.470 0.000 0.000 0.268 70 S C -1.234 173.603 174.600 0.395 0.000 1.146 70 S CA -1.157 57.228 58.200 0.308 0.000 0.818 70 S CB 1.670 65.022 63.200 0.255 0.000 1.111 70 S HN 0.861 nan 8.310 nan 0.000 0.465 71 R N 0.029 120.737 120.500 0.347 0.000 2.698 71 R HA 0.750 5.090 4.340 0.000 0.000 0.275 71 R C -2.125 174.384 176.300 0.348 0.000 1.001 71 R CA -0.749 55.557 56.100 0.343 0.000 0.896 71 R CB 1.409 31.882 30.300 0.289 0.000 1.218 71 R HN 0.523 nan 8.270 nan 0.000 0.462 72 D N 1.418 122.021 120.400 0.339 0.000 2.460 72 D HA 0.217 4.857 4.640 0.000 0.000 0.232 72 D C -0.253 176.183 176.300 0.226 0.000 1.079 72 D CA -0.522 53.642 54.000 0.274 0.000 0.864 72 D CB 1.001 41.987 40.800 0.310 0.000 1.048 72 D HN 0.534 nan 8.370 nan 0.000 0.523 73 N N 1.130 119.985 118.700 0.260 0.000 2.223 73 N HA -0.164 4.576 4.740 0.000 0.000 0.185 73 N C 1.734 177.346 175.510 0.170 0.000 1.016 73 N CA 1.029 54.272 53.050 0.321 0.000 0.863 73 N CB -0.008 38.624 38.487 0.242 0.000 0.983 73 N HN 0.506 nan 8.380 nan 0.000 0.429 74 S N 0.007 115.768 115.700 0.102 0.000 2.442 74 S HA -0.027 4.443 4.470 0.000 0.000 0.236 74 S C 1.508 176.105 174.600 -0.004 0.000 1.007 74 S CA 0.929 59.158 58.200 0.048 0.000 0.965 74 S CB -0.045 63.182 63.200 0.045 0.000 0.773 74 S HN 0.213 nan 8.310 nan 0.000 0.504 75 K N 0.388 120.772 120.400 -0.027 0.000 2.373 75 K HA 0.257 4.577 4.320 0.000 0.000 0.202 75 K C -0.481 175.954 176.600 -0.275 0.000 1.025 75 K CA -0.148 56.082 56.287 -0.096 0.000 1.115 75 K CB 0.147 32.632 32.500 -0.025 0.000 0.858 75 K HN 0.181 nan 8.250 nan 0.000 0.525 76 N N 1.652 120.084 118.700 -0.446 0.000 2.714 76 N HA -0.144 4.596 4.740 0.000 0.000 0.252 76 N C -1.499 173.316 175.510 -1.159 0.000 1.014 76 N CA 1.249 53.611 53.050 -1.145 0.000 0.735 76 N CB -1.155 36.874 38.487 -0.762 0.000 0.924 76 N HN 0.092 nan 8.380 nan 0.000 0.540 77 T N 0.133 114.216 114.554 -0.785 0.000 2.881 77 T HA 0.563 4.913 4.350 0.000 0.000 0.290 77 T C -0.389 174.081 174.700 -0.383 0.000 1.000 77 T CA -0.644 61.130 62.100 -0.543 0.000 0.978 77 T CB 2.217 70.794 68.868 -0.485 0.000 0.997 77 T HN 0.173 nan 8.240 nan 0.000 0.443 78 L N 3.674 124.730 121.223 -0.278 0.000 2.317 78 L HA 0.699 5.039 4.340 0.000 0.000 0.281 78 L C -1.676 175.143 176.870 -0.084 0.000 1.024 78 L CA -0.555 54.262 54.840 -0.038 0.000 0.810 78 L CB 0.640 42.744 42.059 0.075 0.000 1.240 78 L HN 0.645 nan 8.230 nan 0.000 0.427 79 Y N 4.598 125.141 120.300 0.405 0.000 2.509 79 Y HA 0.706 5.256 4.550 0.000 0.000 0.341 79 Y C -0.790 175.272 175.900 0.271 0.000 1.038 79 Y CA -0.960 57.322 58.100 0.304 0.000 1.089 79 Y CB 1.939 40.481 38.460 0.137 0.000 1.241 79 Y HN 0.493 nan 8.280 nan 0.000 0.468 80 L N 2.661 123.892 121.223 0.013 0.000 2.406 80 L HA 0.490 4.830 4.340 0.000 0.000 0.272 80 L C -1.119 175.544 176.870 -0.346 0.000 0.980 80 L CA -0.666 53.956 54.840 -0.365 0.000 0.831 80 L CB 1.637 42.971 42.059 -1.208 0.000 1.253 80 L HN 0.682 nan 8.230 nan 0.000 0.406 81 Q N 4.222 123.879 119.800 -0.239 0.000 2.245 81 Q HA 0.879 5.220 4.340 0.000 0.000 0.256 81 Q C -1.902 173.848 176.000 -0.416 0.000 0.942 81 Q CA -0.169 55.480 55.803 -0.257 0.000 0.896 81 Q CB 1.569 30.233 28.738 -0.123 0.000 1.272 81 Q HN 0.733 nan 8.270 nan 0.000 0.442 82 L N 3.173 124.445 121.223 0.081 0.000 2.643 82 L HA 0.525 4.865 4.340 0.000 0.000 0.257 82 L C -1.002 175.921 176.870 0.088 0.000 0.922 82 L CA -0.741 54.167 54.840 0.114 0.000 0.909 82 L CB 1.918 44.019 42.059 0.069 0.000 1.424 82 L HN 0.769 nan 8.230 nan 0.000 0.422 83 R N 1.767 122.328 120.500 0.101 0.000 2.902 83 R HA 0.775 5.115 4.340 0.000 0.000 0.258 83 R C 0.582 176.934 176.300 0.086 0.000 1.071 83 R CA -0.250 55.894 56.100 0.074 0.000 1.024 83 R CB 1.463 31.794 30.300 0.051 0.000 1.184 83 R HN 0.605 nan 8.270 nan 0.000 0.492 84 A N 1.418 124.281 122.820 0.072 0.000 1.903 84 A HA -0.251 4.069 4.320 0.000 0.000 0.219 84 A C 1.749 179.386 177.584 0.089 0.000 1.191 84 A CA 1.969 54.054 52.037 0.079 0.000 0.638 84 A CB -0.760 18.278 19.000 0.063 0.000 0.823 84 A HN 0.884 nan 8.150 nan 0.000 0.451 85 E N 0.390 120.634 120.200 0.074 0.000 2.463 85 E HA -0.179 4.171 4.350 0.000 0.000 0.201 85 E C 0.055 176.715 176.600 0.100 0.000 1.045 85 E CA 1.166 57.610 56.400 0.073 0.000 0.872 85 E CB -0.535 29.194 29.700 0.048 0.000 0.797 85 E HN 0.640 nan 8.360 nan 0.000 0.538 86 D N 1.329 121.814 120.400 0.142 0.000 2.339 86 D HA 0.006 4.647 4.640 0.000 0.000 0.217 86 D C -0.038 176.432 176.300 0.283 0.000 1.050 86 D CA 0.262 54.409 54.000 0.245 0.000 0.856 86 D CB 0.094 41.091 40.800 0.328 0.000 0.922 86 D HN 0.021 nan 8.370 nan 0.000 0.518 87 T N 1.603 116.272 114.554 0.192 0.000 2.867 87 T HA 0.427 4.777 4.350 0.000 0.000 0.297 87 T C 0.272 175.072 174.700 0.167 0.000 0.989 87 T CA 0.070 62.279 62.100 0.182 0.000 1.159 87 T CB 0.842 69.794 68.868 0.141 0.000 0.928 87 T HN 0.191 nan 8.240 nan 0.000 0.538 88 A N 2.993 125.930 122.820 0.195 0.000 2.489 88 A HA 0.539 4.859 4.320 0.000 0.000 0.293 88 A C -1.007 176.645 177.584 0.113 0.000 1.004 88 A CA -0.854 51.234 52.037 0.086 0.000 0.626 88 A CB 0.605 19.551 19.000 -0.090 0.000 1.345 88 A HN 0.565 nan 8.150 nan 0.000 0.447 89 V N 1.253 121.171 119.914 0.006 0.000 2.530 89 V HA 0.377 4.498 4.120 0.000 0.000 0.282 89 V C -0.883 175.127 176.094 -0.141 0.000 1.048 89 V CA 0.233 62.499 62.300 -0.056 0.000 0.997 89 V CB 0.516 32.230 31.823 -0.182 0.000 0.987 89 V HN 0.645 nan 8.190 nan 0.000 0.477 90 Y N 4.357 124.583 120.300 -0.125 0.000 2.328 90 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 90 Y C -0.263 175.680 175.900 0.072 0.000 1.008 90 Y CA -0.568 57.564 58.100 0.053 0.000 1.129 90 Y CB 1.180 39.675 38.460 0.059 0.000 1.185 90 Y HN 0.519 nan 8.280 nan 0.000 0.476 91 Y N 1.701 122.316 120.300 0.524 0.000 2.360 91 Y HA 0.454 5.004 4.550 0.000 0.000 0.337 91 Y C 0.049 176.131 175.900 0.303 0.000 1.039 91 Y CA -1.025 57.349 58.100 0.457 0.000 1.109 91 Y CB 1.445 40.247 38.460 0.571 0.000 1.201 91 Y HN 0.640 nan 8.280 nan 0.000 0.458 92 c N 3.264 121.935 118.600 0.119 0.000 2.341 92 c HA 0.953 5.523 4.570 0.000 0.000 0.338 92 c C -0.246 173.663 174.090 -0.303 0.000 1.257 92 c CA -0.248 55.773 56.329 -0.514 0.000 1.883 92 c CB -1.070 41.039 42.510 -0.668 0.000 2.334 92 c HN 0.909 nan 8.230 nan 0.000 0.524 93 A N 6.120 128.670 122.820 -0.450 0.000 2.486 93 A HA 0.786 5.106 4.320 0.000 0.000 0.300 93 A C -0.860 176.479 177.584 -0.409 0.000 1.048 93 A CA -0.618 51.110 52.037 -0.515 0.000 0.696 93 A CB 1.138 19.615 19.000 -0.872 0.000 1.278 93 A HN 0.981 nan 8.150 nan 0.000 0.405 94 R N 1.860 122.118 120.500 -0.404 0.000 2.312 94 R HA 0.427 4.767 4.340 0.000 0.000 0.311 94 R C -1.617 174.496 176.300 -0.312 0.000 1.004 94 R CA -0.376 55.497 56.100 -0.378 0.000 0.902 94 R CB 0.784 30.719 30.300 -0.608 0.000 1.073 94 R HN 0.736 nan 8.270 nan 0.000 0.457 95 D N 5.483 125.776 120.400 -0.179 0.000 2.192 95 D HA 0.160 4.800 4.640 0.000 0.000 0.246 95 D C 1.294 177.607 176.300 0.021 0.000 1.042 95 D CA -0.496 53.434 54.000 -0.116 0.000 0.847 95 D CB 1.999 42.727 40.800 -0.120 0.000 1.186 95 D HN 0.456 nan 8.370 nan 0.000 0.461 96 L N 1.172 122.395 121.223 -0.001 0.000 2.109 96 L HA 0.065 4.405 4.340 0.000 0.000 0.207 96 L C 1.047 177.905 176.870 -0.020 0.000 1.086 96 L CA 1.088 55.958 54.840 0.050 0.000 0.760 96 L CB -0.343 41.722 42.059 0.011 0.000 0.910 96 L HN 0.464 nan 8.230 nan 0.000 0.437 97 I N -6.039 114.504 120.570 -0.046 0.000 3.093 97 I HA 0.298 4.468 4.170 0.000 0.000 0.308 97 I C -0.130 175.951 176.117 -0.060 0.000 1.303 97 I CA -1.205 60.069 61.300 -0.043 0.000 0.975 97 I CB 1.468 39.445 38.000 -0.039 0.000 1.286 97 I HN -0.181 nan 8.210 nan 0.000 0.459 98 H N 2.621 121.613 119.070 -0.130 0.000 3.214 98 H HA 0.351 4.908 4.556 0.000 0.000 0.291 98 H C 0.665 175.859 175.328 -0.223 0.000 0.926 98 H CA 1.703 57.624 56.048 -0.212 0.000 1.409 98 H CB -0.041 29.565 29.762 -0.261 0.000 1.406 98 H HN 1.216 nan 8.280 nan 0.000 0.561 99 G N 3.670 112.009 108.800 -0.767 0.000 2.638 99 G HA2 -0.011 3.949 3.960 0.000 0.000 0.269 99 G HA3 -0.011 3.949 3.960 0.000 0.000 0.269 99 G C -0.195 174.490 174.900 -0.359 0.000 1.141 99 G CA 0.253 44.943 45.100 -0.683 0.000 1.081 99 G HN 1.542 nan 8.290 nan 0.000 0.527 100 T N -2.938 111.512 114.554 -0.174 0.000 3.168 100 T HA 0.644 4.995 4.350 0.000 0.000 0.373 100 T C 0.236 174.834 174.700 -0.171 0.000 1.681 100 T CA 0.224 62.187 62.100 -0.229 0.000 1.135 100 T CB 1.674 70.322 68.868 -0.367 0.000 1.477 100 T HN 0.889 nan 8.240 nan 0.000 0.480 101 R N 2.475 122.852 120.500 -0.205 0.000 2.310 101 R HA 0.464 4.804 4.340 0.000 0.000 0.199 101 R C 0.000 176.234 176.300 -0.110 0.000 0.891 101 R CA 0.496 56.517 56.100 -0.132 0.000 1.060 101 R CB 0.426 30.637 30.300 -0.149 0.000 1.188 101 R HN 0.777 nan 8.270 nan 0.000 0.607 102 N N -0.778 117.797 118.700 -0.207 0.000 2.284 102 N HA 0.223 4.963 4.740 0.000 0.000 0.289 102 N C -1.488 173.912 175.510 -0.182 0.000 1.179 102 N CA -0.463 52.519 53.050 -0.113 0.000 0.774 102 N CB 1.476 39.854 38.487 -0.181 0.000 1.548 102 N HN -0.088 nan 8.380 nan 0.000 0.473 103 W N 0.159 121.409 121.300 -0.083 0.000 2.761 103 W HA 0.570 5.230 4.660 0.000 0.000 0.340 103 W C 0.786 177.314 176.519 0.014 0.000 1.072 103 W CA -0.399 56.918 57.345 -0.046 0.000 1.215 103 W CB 1.147 30.553 29.460 -0.090 0.000 1.420 103 W HN 0.533 nan 8.180 nan 0.000 0.519 104 G N 1.076 110.059 108.800 0.304 0.000 2.611 104 G HA2 0.208 4.168 3.960 0.000 0.000 0.273 104 G HA3 0.208 4.168 3.960 0.000 0.000 0.273 104 G C 0.437 175.565 174.900 0.380 0.000 1.305 104 G CA -0.319 44.941 45.100 0.266 0.000 1.010 104 G HN 0.534 nan 8.290 nan 0.000 0.509 105 Q N -0.321 119.644 119.800 0.274 0.000 2.282 105 Q HA 0.337 4.677 4.340 0.000 0.000 0.206 105 Q C 0.702 176.833 176.000 0.218 0.000 0.878 105 Q CA 0.784 56.751 55.803 0.273 0.000 0.944 105 Q CB 0.003 28.834 28.738 0.155 0.000 1.100 105 Q HN 1.733 nan 8.270 nan 0.000 0.509 106 G N 0.394 109.273 108.800 0.131 0.000 2.707 106 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 106 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 106 G C -1.101 173.769 174.900 -0.050 0.000 1.315 106 G CA -0.206 44.784 45.100 -0.184 0.000 0.832 106 G HN 0.322 nan 8.290 nan 0.000 0.573 107 T N -0.236 114.288 114.554 -0.051 0.000 3.172 107 T HA 0.505 4.855 4.350 0.000 0.000 0.320 107 T C -0.756 173.953 174.700 0.014 0.000 1.085 107 T CA -0.309 61.796 62.100 0.008 0.000 1.052 107 T CB 1.119 70.020 68.868 0.054 0.000 1.107 107 T HN 1.478 nan 8.240 nan 0.000 0.458 108 L N 6.309 127.528 121.223 -0.006 0.000 2.313 108 L HA 0.664 5.004 4.340 0.000 0.000 0.282 108 L C -0.737 176.142 176.870 0.016 0.000 1.092 108 L CA 0.105 54.952 54.840 0.012 0.000 0.831 108 L CB 0.799 42.846 42.059 -0.020 0.000 1.159 108 L HN 0.464 nan 8.230 nan 0.000 0.442 109 V N 4.507 124.472 119.914 0.085 0.000 2.357 109 V HA 0.443 4.563 4.120 0.000 0.000 0.284 109 V C -0.096 176.046 176.094 0.079 0.000 1.018 109 V CA -0.470 61.854 62.300 0.041 0.000 0.841 109 V CB 1.578 33.380 31.823 -0.036 0.000 0.991 109 V HN 0.839 nan 8.190 nan 0.000 0.437 110 T N 4.634 119.209 114.554 0.036 0.000 2.788 110 T HA 0.436 4.786 4.350 0.000 0.000 0.296 110 T C -0.249 174.503 174.700 0.087 0.000 1.009 110 T CA -0.384 61.756 62.100 0.066 0.000 0.949 110 T CB 1.302 70.175 68.868 0.008 0.000 0.946 110 T HN 0.294 nan 8.240 nan 0.000 0.453 111 V N 3.579 123.561 119.914 0.113 0.000 2.334 111 V HA 0.705 4.825 4.120 0.000 0.000 0.267 111 V C 0.256 176.428 176.094 0.131 0.000 1.040 111 V CA -0.340 62.023 62.300 0.105 0.000 0.866 111 V CB 0.635 32.517 31.823 0.097 0.000 1.019 111 V HN 0.938 nan 8.190 nan 0.000 0.468 112 S N 3.072 118.860 115.700 0.145 0.000 2.565 112 S HA 0.405 4.875 4.470 0.000 0.000 0.269 112 S C 0.575 175.242 174.600 0.112 0.000 1.153 112 S CA -0.184 58.107 58.200 0.151 0.000 0.835 112 S CB 2.332 65.698 63.200 0.276 0.000 1.122 112 S HN 0.454 nan 8.310 nan 0.000 0.462 113 S N 1.286 117.019 115.700 0.054 0.000 2.528 113 S HA 0.365 4.835 4.470 0.000 0.000 0.219 113 S C 0.959 175.563 174.600 0.007 0.000 0.985 113 S CA 0.425 58.641 58.200 0.027 0.000 0.914 113 S CB -0.291 62.911 63.200 0.004 0.000 0.776 113 S HN 0.964 nan 8.310 nan 0.000 0.526 114 A N 1.535 124.332 122.820 -0.039 0.000 2.406 114 A HA 0.498 4.818 4.320 0.000 0.000 0.243 114 A C 0.521 178.118 177.584 0.022 0.000 1.082 114 A CA -0.180 51.778 52.037 -0.131 0.000 0.786 114 A CB 0.208 18.905 19.000 -0.505 0.000 1.029 114 A HN 0.292 nan 8.150 nan 0.000 0.495 115 S N -0.030 115.681 115.700 0.017 0.000 2.610 115 S HA 0.386 4.856 4.470 0.000 0.000 0.273 115 S C 0.420 175.171 174.600 0.253 0.000 1.274 115 S CA -0.400 57.868 58.200 0.113 0.000 1.023 115 S CB 0.837 64.076 63.200 0.065 0.000 0.962 115 S HN 0.755 nan 8.310 nan 0.000 0.523 116 T N 2.957 117.666 114.554 0.259 0.000 2.902 116 T HA 0.162 4.512 4.350 0.000 0.000 0.301 116 T C 0.077 174.934 174.700 0.262 0.000 1.012 116 T CA 0.319 62.598 62.100 0.299 0.000 1.151 116 T CB 0.002 68.972 68.868 0.170 0.000 0.946 116 T HN 0.476 nan 8.240 nan 0.000 0.542 117 K N 1.977 122.580 120.400 0.338 0.000 2.471 117 K HA 0.558 4.878 4.320 0.000 0.000 0.252 117 K C 0.285 177.045 176.600 0.267 0.000 0.938 117 K CA -0.737 55.697 56.287 0.244 0.000 0.796 117 K CB 1.313 33.923 32.500 0.183 0.000 1.161 117 K HN 0.706 nan 8.250 nan 0.000 0.425 118 G N 4.146 113.061 108.800 0.191 0.000 2.491 118 G HA2 0.229 4.189 3.960 0.000 0.000 0.242 118 G HA3 0.229 4.189 3.960 0.000 0.000 0.242 118 G C -2.311 172.600 174.900 0.018 0.000 1.266 118 G CA -0.939 44.245 45.100 0.139 0.000 0.844 118 G HN 0.498 nan 8.290 nan 0.000 0.571 119 P HA 0.205 nan 4.420 nan 0.000 0.277 119 P C -0.106 177.126 177.300 -0.114 0.000 1.240 119 P CA -0.341 62.712 63.100 -0.078 0.000 0.798 119 P CB 1.423 32.997 31.700 -0.209 0.000 0.979 120 S N 0.451 116.062 115.700 -0.150 0.000 2.565 120 S HA 0.531 5.001 4.470 0.000 0.000 0.290 120 S C -0.270 173.981 174.600 -0.582 0.000 1.150 120 S CA -0.721 57.271 58.200 -0.347 0.000 1.058 120 S CB 0.929 63.930 63.200 -0.331 0.000 1.032 120 S HN 0.236 nan 8.310 nan 0.000 0.510 121 V N 3.142 122.641 119.914 -0.692 0.000 2.409 121 V HA 0.554 4.674 4.120 0.000 0.000 0.291 121 V C -1.380 174.353 176.094 -0.602 0.000 1.020 121 V CA -0.562 61.428 62.300 -0.517 0.000 0.848 121 V CB 0.681 32.339 31.823 -0.275 0.000 0.990 121 V HN 0.848 nan 8.190 nan 0.000 0.430 122 F N 6.189 126.141 119.950 0.004 0.000 2.507 122 F HA 0.620 5.147 4.527 0.000 0.000 0.325 122 F C -2.179 173.637 175.800 0.027 0.000 1.116 122 F CA -2.964 55.044 58.000 0.014 0.000 0.930 122 F CB 2.030 41.041 39.000 0.019 0.000 1.146 122 F HN 0.279 nan 8.300 nan 0.000 0.447 123 P HA 0.235 nan 4.420 nan 0.000 0.275 123 P C -0.884 176.515 177.300 0.164 0.000 1.228 123 P CA -0.168 63.034 63.100 0.171 0.000 0.786 123 P CB 1.259 33.046 31.700 0.145 0.000 0.927 124 L N 2.036 123.356 121.223 0.161 0.000 2.313 124 L HA 0.453 4.793 4.340 0.000 0.000 0.273 124 L C 0.828 177.752 176.870 0.090 0.000 1.028 124 L CA -0.971 53.936 54.840 0.112 0.000 0.871 124 L CB 0.858 42.977 42.059 0.101 0.000 1.242 124 L HN 0.360 nan 8.230 nan 0.000 0.434 125 A N 5.438 128.299 122.820 0.070 0.000 2.511 125 A HA 0.392 4.712 4.320 0.000 0.000 0.242 125 A C -1.992 175.609 177.584 0.029 0.000 1.069 125 A CA -0.798 51.273 52.037 0.057 0.000 0.763 125 A CB -0.485 18.544 19.000 0.049 0.000 1.001 125 A HN 0.441 nan 8.150 nan 0.000 0.498 126 P HA 0.046 nan 4.420 nan 0.000 0.265 126 P C 0.111 177.410 177.300 -0.002 0.000 1.193 126 P CA 0.097 63.190 63.100 -0.011 0.000 0.765 126 P CB 0.681 32.367 31.700 -0.025 0.000 0.823 127 S N 1.821 117.516 115.700 -0.009 0.000 2.562 127 S HA 0.004 4.474 4.470 0.000 0.000 0.281 127 S C 1.608 176.207 174.600 -0.002 0.000 1.333 127 S CA 0.039 58.236 58.200 -0.005 0.000 1.052 127 S CB 0.076 63.271 63.200 -0.008 0.000 0.884 127 S HN 0.512 nan 8.310 nan 0.000 0.506 128 S N 3.096 118.798 115.700 0.002 0.000 2.507 128 S HA 0.043 4.513 4.470 0.000 0.000 0.235 128 S C 0.833 175.434 174.600 0.002 0.000 0.988 128 S CA 1.118 59.321 58.200 0.005 0.000 0.944 128 S CB -0.827 62.377 63.200 0.006 0.000 0.762 128 S HN 0.996 nan 8.310 nan 0.000 0.526 129 K N 0.931 121.330 120.400 -0.001 0.000 2.211 129 K HA 0.601 4.921 4.320 0.000 0.000 0.275 129 K C -0.246 176.351 176.600 -0.005 0.000 1.024 129 K CA -0.363 55.922 56.287 -0.002 0.000 0.887 129 K CB 1.173 33.672 32.500 -0.003 0.000 1.084 129 K HN 0.209 nan 8.250 nan 0.000 0.463 130 S N 1.675 117.373 115.700 -0.003 0.000 2.525 130 S HA 0.465 4.935 4.470 0.000 0.000 0.278 130 S C 0.591 175.188 174.600 -0.005 0.000 1.234 130 S CA -0.014 58.183 58.200 -0.005 0.000 1.058 130 S CB 0.277 63.476 63.200 -0.002 0.000 0.983 130 S HN 0.908 nan 8.310 nan 0.000 0.495 131 T N 1.953 116.502 114.554 -0.008 0.000 2.813 131 T HA 0.152 4.502 4.350 0.000 0.000 0.297 131 T C 1.636 176.333 174.700 -0.005 0.000 1.036 131 T CA -0.074 62.022 62.100 -0.006 0.000 1.044 131 T CB 0.543 69.406 68.868 -0.008 0.000 0.993 131 T HN 0.726 nan 8.240 nan 0.000 0.535 132 S N -0.248 115.450 115.700 -0.004 0.000 2.500 132 S HA 0.025 4.495 4.470 0.000 0.000 0.239 132 S C 1.881 176.479 174.600 -0.004 0.000 0.989 132 S CA 0.501 58.699 58.200 -0.003 0.000 0.951 132 S CB -0.851 62.347 63.200 -0.002 0.000 0.759 132 S HN 1.052 nan 8.310 nan 0.000 0.523 133 G N 0.028 108.825 108.800 -0.005 0.000 3.088 133 G HA2 0.453 4.413 3.960 0.000 0.000 0.217 133 G HA3 0.453 4.413 3.960 0.000 0.000 0.217 133 G C 0.956 175.852 174.900 -0.007 0.000 1.159 133 G CA -0.047 45.049 45.100 -0.006 0.000 0.760 133 G HN 1.321 nan 8.290 nan 0.000 0.550 134 G N 0.352 109.147 108.800 -0.007 0.000 2.198 134 G HA2 -0.139 3.821 3.960 0.000 0.000 0.257 134 G HA3 -0.139 3.821 3.960 0.000 0.000 0.257 134 G C 0.335 175.227 174.900 -0.012 0.000 1.042 134 G CA 0.778 45.874 45.100 -0.006 0.000 0.791 134 G HN 1.362 nan 8.290 nan 0.000 0.502 135 T N -2.658 111.884 114.554 -0.019 0.000 2.912 135 T HA 0.899 5.250 4.350 0.000 0.000 0.288 135 T C -0.111 174.565 174.700 -0.040 0.000 1.030 135 T CA 0.161 62.241 62.100 -0.033 0.000 1.020 135 T CB 2.595 71.441 68.868 -0.037 0.000 1.056 135 T HN 1.751 nan 8.240 nan 0.000 0.480 136 A N 1.321 124.103 122.820 -0.064 0.000 2.355 136 A HA 0.881 5.201 4.320 0.000 0.000 0.317 136 A C 0.075 177.591 177.584 -0.113 0.000 1.094 136 A CA -0.931 51.061 52.037 -0.074 0.000 0.764 136 A CB 1.024 19.983 19.000 -0.069 0.000 1.230 136 A HN 1.447 nan 8.150 nan 0.000 0.448 137 A N 1.593 124.360 122.820 -0.088 0.000 2.309 137 A HA 0.709 5.029 4.320 0.000 0.000 0.298 137 A C -0.398 177.118 177.584 -0.114 0.000 1.165 137 A CA -0.243 51.733 52.037 -0.101 0.000 0.821 137 A CB -0.118 18.853 19.000 -0.049 0.000 1.102 137 A HN 1.888 nan 8.150 nan 0.000 0.500 138 L N 0.022 121.141 121.223 -0.174 0.000 2.415 138 L HA 1.064 5.404 4.340 0.000 0.000 0.256 138 L C -0.032 176.792 176.870 -0.077 0.000 1.010 138 L CA -0.086 54.685 54.840 -0.115 0.000 0.826 138 L CB 1.524 43.495 42.059 -0.146 0.000 1.405 138 L HN 1.049 nan 8.230 nan 0.000 0.410 139 G N -1.100 107.787 108.800 0.146 0.000 2.619 139 G HA2 0.605 4.565 3.960 0.000 0.000 0.305 139 G HA3 0.605 4.565 3.960 0.000 0.000 0.305 139 G C -1.979 173.179 174.900 0.430 0.000 1.330 139 G CA -0.542 44.780 45.100 0.370 0.000 0.789 139 G HN 0.787 nan 8.290 nan 0.000 0.487 140 c N -0.293 118.518 118.600 0.353 0.000 2.482 140 c HA 0.677 5.247 4.570 0.000 0.000 0.317 140 c C -0.461 173.710 174.090 0.134 0.000 1.197 140 c CA -0.575 55.854 56.329 0.167 0.000 1.432 140 c CB 0.545 43.055 42.510 -0.000 0.000 2.062 140 c HN 0.770 nan 8.230 nan 0.000 0.471 141 L N 5.305 126.610 121.223 0.137 0.000 2.264 141 L HA 0.682 5.022 4.340 0.000 0.000 0.289 141 L C -0.543 176.378 176.870 0.085 0.000 1.044 141 L CA 0.311 55.239 54.840 0.147 0.000 0.807 141 L CB 1.128 43.327 42.059 0.234 0.000 1.192 141 L HN 0.491 nan 8.230 nan 0.000 0.425 142 V N 5.594 125.555 119.914 0.079 0.000 2.257 142 V HA 0.376 4.496 4.120 0.000 0.000 0.269 142 V C 0.001 176.200 176.094 0.176 0.000 1.040 142 V CA -0.688 61.631 62.300 0.033 0.000 0.813 142 V CB 0.597 32.391 31.823 -0.048 0.000 1.065 142 V HN 0.790 nan 8.190 nan 0.000 0.457 143 K N 3.144 123.625 120.400 0.134 0.000 2.159 143 K HA 0.446 4.767 4.320 0.000 0.000 0.266 143 K C -0.274 176.432 176.600 0.177 0.000 0.975 143 K CA -0.223 56.175 56.287 0.185 0.000 0.865 143 K CB 0.829 33.474 32.500 0.241 0.000 1.087 143 K HN 0.510 nan 8.250 nan 0.000 0.446 144 D N 2.363 122.841 120.400 0.129 0.000 2.828 144 D HA -0.224 4.416 4.640 0.000 0.000 0.241 144 D C -1.296 175.069 176.300 0.108 0.000 1.142 144 D CA 1.391 55.428 54.000 0.062 0.000 0.755 144 D CB -1.283 39.554 40.800 0.062 0.000 1.014 144 D HN 0.543 nan 8.370 nan 0.000 0.420 145 Y N -1.325 119.009 120.300 0.057 0.000 2.630 145 Y HA 0.828 5.378 4.550 0.000 0.000 0.337 145 Y C -0.833 175.243 175.900 0.293 0.000 1.051 145 Y CA -1.754 56.351 58.100 0.008 0.000 1.121 145 Y CB 1.579 39.829 38.460 -0.350 0.000 1.299 145 Y HN -0.008 nan 8.280 nan 0.000 0.498 146 F N 2.594 122.718 119.950 0.290 0.000 2.669 146 F HA 0.574 5.101 4.527 0.000 0.000 0.315 146 F C -3.036 173.011 175.800 0.411 0.000 1.109 146 F CA -1.899 56.302 58.000 0.334 0.000 1.028 146 F CB 2.081 41.176 39.000 0.159 0.000 1.287 146 F HN 0.460 nan 8.300 nan 0.000 0.452 147 P HA 0.211 nan 4.420 nan 0.000 0.317 147 P C -1.133 176.165 177.300 -0.003 0.000 1.307 147 P CA -0.275 62.376 63.100 -0.748 0.000 0.749 147 P CB 0.930 32.081 31.700 -0.916 0.000 1.377 148 Q N -0.061 119.632 119.800 -0.178 0.000 2.394 148 Q HA 0.291 4.631 4.340 0.000 0.000 0.248 148 Q C -1.814 174.146 176.000 -0.067 0.000 0.992 148 Q CA -0.905 54.835 55.803 -0.105 0.000 0.888 148 Q CB -0.242 28.317 28.738 -0.298 0.000 1.257 148 Q HN 0.409 nan 8.270 nan 0.000 0.462 149 P HA 0.287 nan 4.420 nan 0.000 0.295 149 P C -0.877 176.424 177.300 0.003 0.000 1.319 149 P CA -0.637 62.455 63.100 -0.013 0.000 0.940 149 P CB 1.538 33.214 31.700 -0.040 0.000 1.192 150 V N -1.366 118.479 119.914 -0.115 0.000 2.837 150 V HA 0.785 4.905 4.120 0.000 0.000 0.310 150 V C -0.041 175.977 176.094 -0.127 0.000 1.059 150 V CA -0.301 61.866 62.300 -0.223 0.000 1.004 150 V CB 1.238 32.704 31.823 -0.595 0.000 1.045 150 V HN 0.597 nan 8.190 nan 0.000 0.465 151 T N 1.998 116.485 114.554 -0.111 0.000 2.886 151 T HA 0.704 5.055 4.350 0.000 0.000 0.292 151 T C -1.061 173.589 174.700 -0.084 0.000 1.012 151 T CA -0.279 61.779 62.100 -0.069 0.000 0.982 151 T CB 1.576 70.413 68.868 -0.051 0.000 1.018 151 T HN 0.792 nan 8.240 nan 0.000 0.451 152 V N 3.484 123.365 119.914 -0.056 0.000 2.789 152 V HA 0.878 4.998 4.120 0.000 0.000 0.311 152 V C -0.316 175.747 176.094 -0.052 0.000 1.073 152 V CA -0.752 61.493 62.300 -0.092 0.000 0.921 152 V CB 2.114 33.892 31.823 -0.076 0.000 1.009 152 V HN 1.061 nan 8.190 nan 0.000 0.426 153 S N 1.974 117.588 115.700 -0.143 0.000 2.638 153 S HA 0.818 5.289 4.470 0.000 0.000 0.274 153 S C -2.043 172.436 174.600 -0.202 0.000 1.157 153 S CA -0.845 57.337 58.200 -0.031 0.000 0.826 153 S CB 1.850 65.056 63.200 0.010 0.000 1.139 153 S HN 0.522 nan 8.310 nan 0.000 0.474 154 W N 0.895 122.222 121.300 0.045 0.000 2.702 154 W HA 0.567 5.228 4.660 0.000 0.000 0.331 154 W C -0.257 176.300 176.519 0.063 0.000 1.049 154 W CA -0.249 57.137 57.345 0.068 0.000 1.230 154 W CB 0.929 30.445 29.460 0.093 0.000 1.408 154 W HN 0.829 nan 8.180 nan 0.000 0.492 155 N N 1.961 120.812 118.700 0.251 0.000 2.699 155 N HA -0.241 4.500 4.740 0.000 0.000 0.256 155 N C 0.198 175.760 175.510 0.085 0.000 0.993 155 N CA 1.648 54.785 53.050 0.145 0.000 0.759 155 N CB -1.644 36.937 38.487 0.155 0.000 0.906 155 N HN 0.568 nan 8.380 nan 0.000 0.541 156 S N -2.789 112.937 115.700 0.044 0.000 3.473 156 S HA -0.171 4.299 4.470 0.000 0.000 0.339 156 S C 1.431 176.055 174.600 0.040 0.000 1.148 156 S CA 1.951 60.164 58.200 0.022 0.000 0.969 156 S CB -1.510 61.697 63.200 0.012 0.000 0.936 156 S HN 1.600 nan 8.310 nan 0.000 0.530 157 G N -0.536 108.307 108.800 0.072 0.000 2.213 157 G HA2 -0.092 3.869 3.960 0.000 0.000 0.226 157 G HA3 -0.092 3.869 3.960 0.000 0.000 0.226 157 G C 0.897 175.846 174.900 0.083 0.000 0.992 157 G CA 0.848 45.993 45.100 0.075 0.000 0.632 157 G HN 1.625 nan 8.290 nan 0.000 0.511 158 A N -0.345 122.525 122.820 0.084 0.000 1.972 158 A HA 0.431 4.752 4.320 0.000 0.000 0.219 158 A C 1.313 178.953 177.584 0.094 0.000 1.169 158 A CA 1.423 53.505 52.037 0.075 0.000 0.635 158 A CB -0.011 19.026 19.000 0.062 0.000 0.810 158 A HN 0.950 nan 8.150 nan 0.000 0.446 159 L N 1.301 122.610 121.223 0.144 0.000 2.264 159 L HA 0.282 4.622 4.340 0.000 0.000 0.287 159 L C 0.909 177.862 176.870 0.138 0.000 1.039 159 L CA 0.402 55.333 54.840 0.152 0.000 0.829 159 L CB 1.406 43.603 42.059 0.229 0.000 1.211 159 L HN 0.496 nan 8.230 nan 0.000 0.427 160 T N -2.176 112.426 114.554 0.081 0.000 2.980 160 T HA 0.132 4.482 4.350 0.000 0.000 0.252 160 T C 0.800 175.515 174.700 0.025 0.000 0.962 160 T CA -0.168 61.971 62.100 0.065 0.000 0.932 160 T CB 0.260 69.162 68.868 0.057 0.000 1.188 160 T HN 0.382 nan 8.240 nan 0.000 0.500 161 S N 1.373 117.079 115.700 0.009 0.000 2.531 161 S HA 0.483 4.953 4.470 0.000 0.000 0.279 161 S C 1.528 176.100 174.600 -0.047 0.000 1.305 161 S CA 0.346 58.537 58.200 -0.015 0.000 1.058 161 S CB 0.366 63.560 63.200 -0.010 0.000 0.899 161 S HN 1.049 nan 8.310 nan 0.000 0.493 162 G N 1.790 110.557 108.800 -0.054 0.000 2.168 162 G HA2 -0.246 3.714 3.960 0.000 0.000 0.263 162 G HA3 -0.246 3.714 3.960 0.000 0.000 0.263 162 G C 0.117 174.965 174.900 -0.087 0.000 0.977 162 G CA 0.120 45.176 45.100 -0.074 0.000 0.659 162 G HN 0.695 nan 8.290 nan 0.000 0.533 163 V N 1.179 121.055 119.914 -0.062 0.000 2.488 163 V HA 0.541 4.661 4.120 0.000 0.000 0.277 163 V C 0.295 176.444 176.094 0.091 0.000 1.046 163 V CA -0.308 61.976 62.300 -0.028 0.000 0.986 163 V CB 1.460 33.308 31.823 0.043 0.000 0.989 163 V HN 0.456 nan 8.190 nan 0.000 0.475 164 H N 2.684 121.754 119.070 -0.001 0.000 3.078 164 H HA 0.427 4.983 4.556 0.000 0.000 0.319 164 H C -0.462 174.905 175.328 0.064 0.000 0.995 164 H CA -0.550 55.474 56.048 -0.040 0.000 1.417 164 H CB 1.359 31.046 29.762 -0.125 0.000 1.598 164 H HN 0.605 nan 8.280 nan 0.000 0.515 165 T N 6.443 121.069 114.554 0.119 0.000 2.744 165 T HA 0.257 4.607 4.350 0.000 0.000 0.291 165 T C -0.092 174.553 174.700 -0.092 0.000 0.957 165 T CA -0.241 61.913 62.100 0.090 0.000 1.002 165 T CB -0.236 68.716 68.868 0.140 0.000 0.919 165 T HN 0.255 nan 8.240 nan 0.000 0.468 166 F N 5.006 124.865 119.950 -0.151 0.000 2.396 166 F HA 0.351 4.878 4.527 0.000 0.000 0.343 166 F C -1.536 174.256 175.800 -0.014 0.000 1.104 166 F CA -2.448 55.459 58.000 -0.154 0.000 1.161 166 F CB 0.366 39.275 39.000 -0.152 0.000 1.146 166 F HN 0.353 nan 8.300 nan 0.000 0.522 167 P HA 0.033 nan 4.420 nan 0.000 0.264 167 P C -0.671 176.737 177.300 0.180 0.000 1.179 167 P CA -0.164 63.021 63.100 0.140 0.000 0.763 167 P CB 0.282 32.053 31.700 0.118 0.000 0.806 168 A N 3.290 126.213 122.820 0.171 0.000 2.425 168 A HA 0.252 4.572 4.320 0.000 0.000 0.242 168 A C 0.089 177.801 177.584 0.214 0.000 1.077 168 A CA -0.392 51.774 52.037 0.214 0.000 0.781 168 A CB 0.229 19.373 19.000 0.241 0.000 1.020 168 A HN 0.456 nan 8.150 nan 0.000 0.494 169 V N 2.688 122.713 119.914 0.185 0.000 2.567 169 V HA 0.461 4.581 4.120 0.000 0.000 0.289 169 V C -0.433 175.737 176.094 0.127 0.000 1.049 169 V CA -0.573 61.808 62.300 0.134 0.000 0.969 169 V CB 1.239 33.103 31.823 0.069 0.000 0.995 169 V HN 0.855 nan 8.190 nan 0.000 0.471 170 L N 6.957 128.207 121.223 0.044 0.000 2.264 170 L HA 0.499 4.840 4.340 0.000 0.000 0.287 170 L C 0.111 176.884 176.870 -0.162 0.000 1.039 170 L CA 0.343 55.060 54.840 -0.205 0.000 0.829 170 L CB 1.123 43.059 42.059 -0.206 0.000 1.211 170 L HN 0.775 nan 8.230 nan 0.000 0.427 171 Q N 2.402 122.091 119.800 -0.186 0.000 2.382 171 Q HA 0.228 4.568 4.340 0.000 0.000 0.229 171 Q C 1.348 177.272 176.000 -0.127 0.000 1.006 171 Q CA 0.044 55.776 55.803 -0.120 0.000 0.916 171 Q CB 0.947 29.626 28.738 -0.098 0.000 1.235 171 Q HN 0.773 nan 8.270 nan 0.000 0.512 172 S N 0.402 116.050 115.700 -0.086 0.000 2.428 172 S HA -0.215 4.255 4.470 0.000 0.000 0.240 172 S C 1.711 176.252 174.600 -0.099 0.000 1.036 172 S CA 1.719 59.872 58.200 -0.079 0.000 1.009 172 S CB -0.292 62.875 63.200 -0.056 0.000 0.803 172 S HN 0.763 nan 8.310 nan 0.000 0.486 173 S N -0.271 115.362 115.700 -0.112 0.000 2.527 173 S HA 0.326 4.796 4.470 0.000 0.000 0.222 173 S C 1.597 176.091 174.600 -0.177 0.000 0.985 173 S CA 0.858 58.985 58.200 -0.121 0.000 0.921 173 S CB 0.035 63.175 63.200 -0.099 0.000 0.772 173 S HN 0.783 nan 8.310 nan 0.000 0.529 174 G N 0.555 109.223 108.800 -0.220 0.000 2.213 174 G HA2 -0.183 3.777 3.960 0.000 0.000 0.226 174 G HA3 -0.183 3.777 3.960 0.000 0.000 0.226 174 G C -0.097 174.574 174.900 -0.380 0.000 0.992 174 G CA -0.007 44.907 45.100 -0.309 0.000 0.632 174 G HN 0.509 nan 8.290 nan 0.000 0.511 175 L N 0.611 121.656 121.223 -0.297 0.000 2.357 175 L HA 0.679 5.019 4.340 0.000 0.000 0.273 175 L C 0.592 177.233 176.870 -0.381 0.000 1.080 175 L CA -1.368 53.328 54.840 -0.240 0.000 0.803 175 L CB 0.639 42.626 42.059 -0.119 0.000 1.174 175 L HN 0.109 nan 8.230 nan 0.000 0.443 176 Y N 0.131 120.222 120.300 -0.348 0.000 2.374 176 Y HA 0.458 5.008 4.550 0.000 0.000 0.322 176 Y C 0.467 176.072 175.900 -0.492 0.000 1.275 176 Y CA -0.204 57.581 58.100 -0.525 0.000 1.307 176 Y CB 1.641 39.548 38.460 -0.921 0.000 1.282 176 Y HN 0.473 nan 8.280 nan 0.000 0.509 177 S N 1.786 117.492 115.700 0.009 0.000 2.536 177 S HA 0.697 5.168 4.470 0.000 0.000 0.271 177 S C -1.705 173.050 174.600 0.258 0.000 1.134 177 S CA -0.768 57.538 58.200 0.177 0.000 0.897 177 S CB 1.483 64.749 63.200 0.111 0.000 1.094 177 S HN 0.509 nan 8.310 nan 0.000 0.473 178 L N -0.251 121.163 121.223 0.318 0.000 2.359 178 L HA 0.983 5.324 4.340 0.000 0.000 0.256 178 L C -0.528 176.434 176.870 0.154 0.000 1.026 178 L CA -0.519 54.453 54.840 0.220 0.000 0.828 178 L CB 1.394 43.594 42.059 0.236 0.000 1.406 178 L HN 0.462 nan 8.230 nan 0.000 0.413 179 S N -0.064 115.715 115.700 0.131 0.000 2.566 179 S HA 0.828 5.298 4.470 0.000 0.000 0.298 179 S C -0.887 173.837 174.600 0.207 0.000 1.083 179 S CA -0.618 57.651 58.200 0.114 0.000 0.978 179 S CB 1.660 64.854 63.200 -0.010 0.000 1.073 179 S HN 0.858 nan 8.310 nan 0.000 0.491 180 S N 1.387 117.232 115.700 0.242 0.000 2.557 180 S HA 0.750 5.220 4.470 0.000 0.000 0.291 180 S C -1.278 173.569 174.600 0.412 0.000 1.116 180 S CA -0.470 57.946 58.200 0.360 0.000 0.992 180 S CB 0.660 64.097 63.200 0.395 0.000 1.028 180 S HN 0.464 nan 8.310 nan 0.000 0.484 181 V N 4.512 124.607 119.914 0.302 0.000 2.823 181 V HA 0.706 4.827 4.120 0.000 0.000 0.312 181 V C -0.709 175.311 176.094 -0.123 0.000 1.072 181 V CA -0.708 61.655 62.300 0.106 0.000 0.937 181 V CB 2.014 33.920 31.823 0.137 0.000 1.013 181 V HN 0.757 nan 8.190 nan 0.000 0.430 182 V N 1.131 120.795 119.914 -0.416 0.000 2.735 182 V HA 0.572 4.692 4.120 0.000 0.000 0.310 182 V C -0.049 175.839 176.094 -0.344 0.000 1.061 182 V CA -0.552 61.449 62.300 -0.497 0.000 0.913 182 V CB 1.954 33.239 31.823 -0.897 0.000 1.005 182 V HN 0.854 nan 8.190 nan 0.000 0.428 183 T N 4.003 118.418 114.554 -0.231 0.000 2.744 183 T HA 0.622 4.973 4.350 0.000 0.000 0.291 183 T C -0.115 174.464 174.700 -0.201 0.000 0.957 183 T CA -0.264 61.730 62.100 -0.177 0.000 1.002 183 T CB 1.183 69.995 68.868 -0.094 0.000 0.919 183 T HN 0.904 nan 8.240 nan 0.000 0.468 184 V N 2.041 121.822 119.914 -0.221 0.000 3.126 184 V HA 0.853 4.973 4.120 0.000 0.000 0.314 184 V C -2.866 173.176 176.094 -0.087 0.000 1.138 184 V CA -3.188 59.001 62.300 -0.185 0.000 1.034 184 V CB 1.911 33.509 31.823 -0.374 0.000 1.075 184 V HN 0.496 nan 8.190 nan 0.000 0.442 185 P HA 0.301 nan 4.420 nan 0.000 0.281 185 P C 0.575 177.882 177.300 0.011 0.000 1.252 185 P CA 0.069 63.169 63.100 -0.001 0.000 0.778 185 P CB 1.546 33.258 31.700 0.021 0.000 0.895 186 S N 1.988 117.688 115.700 0.000 0.000 2.419 186 S HA -0.150 4.320 4.470 0.000 0.000 0.235 186 S C 1.828 176.445 174.600 0.029 0.000 1.019 186 S CA 1.915 60.120 58.200 0.009 0.000 0.982 186 S CB -0.648 62.553 63.200 0.002 0.000 0.789 186 S HN 0.725 nan 8.310 nan 0.000 0.490 187 S N 1.444 117.161 115.700 0.029 0.000 2.515 187 S HA -0.025 4.445 4.470 0.000 0.000 0.231 187 S C 1.662 176.291 174.600 0.049 0.000 0.987 187 S CA 0.970 59.190 58.200 0.033 0.000 0.936 187 S CB -0.348 62.867 63.200 0.024 0.000 0.766 187 S HN 0.562 nan 8.310 nan 0.000 0.528 188 S N 0.849 116.595 115.700 0.076 0.000 2.548 188 S HA 0.284 4.754 4.470 0.000 0.000 0.215 188 S C 1.592 176.280 174.600 0.146 0.000 0.976 188 S CA -0.205 58.061 58.200 0.110 0.000 0.908 188 S CB -0.652 62.648 63.200 0.168 0.000 0.781 188 S HN 0.499 nan 8.310 nan 0.000 0.519 189 L N 1.242 122.546 121.223 0.135 0.000 2.191 189 L HA 0.052 4.392 4.340 0.000 0.000 0.212 189 L C 2.705 179.640 176.870 0.108 0.000 1.103 189 L CA 1.207 56.139 54.840 0.154 0.000 0.769 189 L CB -0.775 41.342 42.059 0.097 0.000 0.908 189 L HN 0.567 nan 8.230 nan 0.000 0.438 190 G N -1.984 106.858 108.800 0.069 0.000 2.572 190 G HA2 -0.100 3.860 3.960 0.000 0.000 0.216 190 G HA3 -0.100 3.860 3.960 0.000 0.000 0.216 190 G C 1.462 176.381 174.900 0.031 0.000 1.133 190 G CA 0.931 46.059 45.100 0.045 0.000 0.791 190 G HN 0.246 nan 8.290 nan 0.000 0.538 191 T N -1.128 113.441 114.554 0.024 0.000 2.989 191 T HA 0.225 4.575 4.350 0.000 0.000 0.250 191 T C 0.563 175.235 174.700 -0.047 0.000 0.981 191 T CA -0.099 61.999 62.100 -0.005 0.000 0.980 191 T CB 0.500 69.368 68.868 -0.000 0.000 1.133 191 T HN 0.010 nan 8.240 nan 0.000 0.489 192 Q N 2.662 122.412 119.800 -0.084 0.000 2.290 192 Q HA 0.332 4.673 4.340 0.000 0.000 0.259 192 Q C -0.338 175.411 176.000 -0.417 0.000 0.941 192 Q CA -0.025 55.616 55.803 -0.269 0.000 0.912 192 Q CB 1.740 30.257 28.738 -0.369 0.000 1.244 192 Q HN 0.332 nan 8.270 nan 0.000 0.441 193 T N 2.316 116.665 114.554 -0.343 0.000 2.832 193 T HA 0.378 4.728 4.350 0.000 0.000 0.296 193 T C -0.878 173.609 174.700 -0.354 0.000 0.968 193 T CA -0.063 61.900 62.100 -0.229 0.000 1.107 193 T CB 0.124 68.946 68.868 -0.077 0.000 0.916 193 T HN 0.309 nan 8.240 nan 0.000 0.517 194 Y N 4.273 124.654 120.300 0.135 0.000 2.345 194 Y HA 0.567 5.117 4.550 0.000 0.000 0.331 194 Y C 0.180 176.251 175.900 0.284 0.000 0.959 194 Y CA -1.088 57.156 58.100 0.240 0.000 1.204 194 Y CB 1.090 39.691 38.460 0.235 0.000 1.135 194 Y HN 0.579 nan 8.280 nan 0.000 0.477 195 I N 3.360 124.151 120.570 0.368 0.000 2.441 195 I HA 0.402 4.572 4.170 0.000 0.000 0.295 195 I C -0.643 175.417 176.117 -0.096 0.000 0.994 195 I CA -0.872 60.506 61.300 0.130 0.000 1.144 195 I CB 1.484 39.512 38.000 0.046 0.000 1.314 195 I HN 0.631 nan 8.210 nan 0.000 0.445 196 c N 5.378 123.737 118.600 -0.402 0.000 2.298 196 c HA 0.550 5.120 4.570 0.000 0.000 0.323 196 c C -0.606 173.191 174.090 -0.489 0.000 1.284 196 c CA -0.646 55.132 56.329 -0.919 0.000 1.577 196 c CB -0.535 41.325 42.510 -1.083 0.000 2.249 196 c HN 0.847 nan 8.230 nan 0.000 0.497 197 N N 4.063 122.493 118.700 -0.448 0.000 2.476 197 N HA 0.539 5.280 4.740 0.000 0.000 0.257 197 N C -1.134 174.237 175.510 -0.232 0.000 0.970 197 N CA -0.479 52.420 53.050 -0.252 0.000 0.938 197 N CB 1.830 40.219 38.487 -0.163 0.000 1.144 197 N HN 0.534 nan 8.380 nan 0.000 0.500 198 V N 2.208 122.005 119.914 -0.196 0.000 2.384 198 V HA 0.362 4.482 4.120 0.000 0.000 0.287 198 V C -0.249 175.769 176.094 -0.127 0.000 1.020 198 V CA -0.815 61.380 62.300 -0.175 0.000 0.850 198 V CB 1.263 32.971 31.823 -0.193 0.000 0.987 198 V HN 0.709 nan 8.190 nan 0.000 0.436 199 N N 2.966 121.600 118.700 -0.110 0.000 2.372 199 N HA 0.321 5.061 4.740 0.000 0.000 0.291 199 N C -1.133 174.351 175.510 -0.042 0.000 1.024 199 N CA -0.407 52.600 53.050 -0.071 0.000 0.873 199 N CB 1.385 39.833 38.487 -0.065 0.000 1.206 199 N HN 0.893 nan 8.380 nan 0.000 0.486 200 H N 4.252 123.233 119.070 -0.149 0.000 2.541 200 H HA 0.073 4.629 4.556 0.000 0.000 0.246 200 H C 0.913 176.185 175.328 -0.093 0.000 1.341 200 H CA -0.408 55.547 56.048 -0.155 0.000 1.469 200 H CB 0.798 30.458 29.762 -0.169 0.000 1.472 200 H HN 0.572 nan 8.280 nan 0.000 0.503 201 K N 3.497 123.766 120.400 -0.219 0.000 2.209 201 K HA -0.008 4.312 4.320 0.000 0.000 0.204 201 K C -1.384 175.045 176.600 -0.286 0.000 1.048 201 K CA 0.531 56.698 56.287 -0.201 0.000 0.940 201 K CB -0.828 31.597 32.500 -0.126 0.000 0.729 201 K HN 0.419 nan 8.250 nan 0.000 0.451 202 P HA -0.067 nan 4.420 nan 0.000 0.222 202 P C 0.991 178.099 177.300 -0.320 0.000 1.147 202 P CA 1.525 64.382 63.100 -0.405 0.000 0.790 202 P CB 0.005 31.430 31.700 -0.459 0.000 0.780 203 S N -2.710 112.761 115.700 -0.381 0.000 2.578 203 S HA 0.154 4.624 4.470 0.000 0.000 0.231 203 S C 0.400 174.974 174.600 -0.043 0.000 0.994 203 S CA -0.410 57.744 58.200 -0.077 0.000 0.956 203 S CB -1.206 62.077 63.200 0.138 0.000 0.870 203 S HN -0.010 nan 8.310 nan 0.000 0.494 204 N N 0.900 119.545 118.700 -0.091 0.000 2.725 204 N HA -0.128 4.612 4.740 0.000 0.000 0.251 204 N C -1.167 174.328 175.510 -0.026 0.000 1.031 204 N CA 1.209 54.225 53.050 -0.056 0.000 0.720 204 N CB -1.432 37.028 38.487 -0.045 0.000 0.930 204 N HN 0.443 nan 8.380 nan 0.000 0.543 205 T N 0.436 114.984 114.554 -0.010 0.000 2.840 205 T HA 0.350 4.700 4.350 0.000 0.000 0.287 205 T C -0.301 174.392 174.700 -0.012 0.000 0.991 205 T CA -0.624 61.479 62.100 0.005 0.000 0.964 205 T CB 1.976 70.871 68.868 0.046 0.000 0.954 205 T HN 0.000 nan 8.240 nan 0.000 0.438 206 K N 2.900 123.282 120.400 -0.031 0.000 2.345 206 K HA 0.715 5.035 4.320 0.000 0.000 0.255 206 K C -1.407 175.157 176.600 -0.061 0.000 0.934 206 K CA -0.650 55.607 56.287 -0.050 0.000 0.801 206 K CB 2.023 34.494 32.500 -0.048 0.000 1.137 206 K HN 0.391 nan 8.250 nan 0.000 0.424 207 V N 3.206 123.069 119.914 -0.085 0.000 2.638 207 V HA 0.307 4.428 4.120 0.000 0.000 0.306 207 V C -0.896 175.131 176.094 -0.111 0.000 1.052 207 V CA -1.023 61.221 62.300 -0.094 0.000 0.885 207 V CB 2.099 33.854 31.823 -0.113 0.000 0.999 207 V HN 0.671 nan 8.190 nan 0.000 0.424 208 D N 3.553 123.897 120.400 -0.092 0.000 2.344 208 D HA 0.511 5.151 4.640 0.000 0.000 0.239 208 D C -0.494 175.757 176.300 -0.082 0.000 1.064 208 D CA -0.517 53.424 54.000 -0.098 0.000 0.829 208 D CB 2.487 43.246 40.800 -0.068 0.000 1.129 208 D HN 0.359 nan 8.370 nan 0.000 0.506 209 K N 1.623 121.963 120.400 -0.101 0.000 2.426 209 K HA 0.245 4.565 4.320 0.000 0.000 0.254 209 K C -0.729 175.860 176.600 -0.017 0.000 0.936 209 K CA -0.796 55.458 56.287 -0.055 0.000 0.801 209 K CB 1.631 34.094 32.500 -0.062 0.000 1.139 209 K HN 0.111 nan 8.250 nan 0.000 0.424 210 K N 3.167 123.585 120.400 0.030 0.000 2.276 210 K HA 0.316 4.636 4.320 0.000 0.000 0.283 210 K C -0.926 175.749 176.600 0.125 0.000 1.044 210 K CA -0.629 55.709 56.287 0.086 0.000 0.944 210 K CB 1.014 33.557 32.500 0.072 0.000 1.012 210 K HN 0.409 nan 8.250 nan 0.000 0.472 211 V N 4.319 124.358 119.914 0.208 0.000 2.357 211 V HA 0.376 4.496 4.120 0.000 0.000 0.284 211 V C -0.943 175.274 176.094 0.206 0.000 1.018 211 V CA -0.319 62.109 62.300 0.214 0.000 0.841 211 V CB 1.134 33.120 31.823 0.272 0.000 0.991 211 V HN 0.913 nan 8.190 nan 0.000 0.437 212 E N 6.280 126.567 120.200 0.144 0.000 2.232 212 E HA 0.526 4.876 4.350 0.000 0.000 0.264 212 E C -2.675 173.983 176.600 0.096 0.000 0.973 212 E CA -2.238 54.235 56.400 0.121 0.000 0.849 212 E CB 1.753 31.508 29.700 0.090 0.000 1.198 212 E HN 0.565 nan 8.360 nan 0.000 0.407 213 P HA 0.021 nan 4.420 nan 0.000 0.271 213 P C -0.709 176.620 177.300 0.047 0.000 1.216 213 P CA -0.106 63.029 63.100 0.058 0.000 0.771 213 P CB 0.424 32.156 31.700 0.053 0.000 0.864 214 K N 1.622 122.045 120.400 0.038 0.000 2.484 214 K HA 0.098 4.418 4.320 0.000 0.000 0.280 214 K C 0.416 177.032 176.600 0.026 0.000 1.013 214 K CA 0.488 56.793 56.287 0.030 0.000 1.029 214 K CB 0.115 32.629 32.500 0.022 0.000 0.902 214 K HN 0.305 nan 8.250 nan 0.000 0.481 215 S N 2.312 118.027 115.700 0.025 0.000 2.438 215 S HA 0.262 4.732 4.470 0.000 0.000 0.293 215 S C -0.174 174.436 174.600 0.017 0.000 1.141 215 S CA -0.724 57.490 58.200 0.023 0.000 1.080 215 S CB 0.307 63.521 63.200 0.025 0.000 0.978 215 S HN 0.538 nan 8.310 nan 0.000 0.479 216 C N 0.000 119.309 119.300 0.015 0.000 2.653 216 C HA 0.000 4.460 4.460 0.000 0.000 0.325 216 C CA 0.000 59.025 59.018 0.011 0.000 1.963 216 C CB 0.000 27.746 27.740 0.010 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568