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 1fl3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AALTQSPVSN PVTLGTSASI ScRSTKSLLH SNGITYLYWY LQKPGQSPQL DATA SEQUENCE LIYQMSNLAS GVPNRFSSSG SGTDFTLRIN TVEAEDVGVY YcAQNLELPP DATA SEQUENCE TFGAGTKLEL KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNGYTcEA DATA SEQUENCE THKTSTSPIV KSFN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 A N 3.000 125.832 122.820 0.020 0.000 2.309 3 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 3 A C -0.216 177.382 177.584 0.024 0.000 1.165 3 A CA -0.277 51.776 52.037 0.027 0.000 0.821 3 A CB 0.316 19.335 19.000 0.032 0.000 1.102 3 A HN 0.843 nan 8.150 nan 0.000 0.500 4 L N 2.787 124.023 121.223 0.022 0.000 2.307 4 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 4 L C 0.429 177.317 176.870 0.030 0.000 1.023 4 L CA -0.012 54.835 54.840 0.012 0.000 0.810 4 L CB 1.152 43.187 42.059 -0.040 0.000 1.231 4 L HN 0.904 nan 8.230 nan 0.000 0.423 5 T N 0.566 115.139 114.554 0.033 0.000 2.861 5 T HA 0.762 5.112 4.350 -0.000 0.000 0.287 5 T C -0.458 174.267 174.700 0.042 0.000 1.003 5 T CA -0.812 61.311 62.100 0.037 0.000 0.977 5 T CB 2.562 71.450 68.868 0.034 0.000 0.996 5 T HN 0.568 nan 8.240 nan 0.000 0.448 6 Q N 0.965 120.789 119.800 0.039 0.000 2.456 6 Q HA 0.616 4.956 4.340 -0.000 0.000 0.283 6 Q C -0.713 175.306 176.000 0.032 0.000 1.084 6 Q CA -1.218 54.613 55.803 0.046 0.000 0.801 6 Q CB 2.455 31.218 28.738 0.041 0.000 1.434 6 Q HN 0.926 nan 8.270 nan 0.000 0.419 7 S N 0.301 116.021 115.700 0.033 0.000 2.565 7 S HA 0.229 4.699 4.470 -0.000 0.000 0.276 7 S C -1.717 172.889 174.600 0.010 0.000 1.326 7 S CA -0.963 57.249 58.200 0.020 0.000 1.045 7 S CB 0.810 64.022 63.200 0.019 0.000 0.918 7 S HN 0.484 nan 8.310 nan 0.000 0.505 8 P HA -0.052 nan 4.420 nan 0.000 0.217 8 P C 0.541 177.840 177.300 -0.002 0.000 1.150 8 P CA 1.196 64.294 63.100 -0.005 0.000 0.832 8 P CB -0.298 31.401 31.700 -0.003 0.000 0.787 9 V N -3.885 116.032 119.914 0.005 0.000 3.160 9 V HA 0.728 4.848 4.120 -0.000 0.000 0.310 9 V C -0.248 175.855 176.094 0.015 0.000 1.181 9 V CA -1.091 61.218 62.300 0.015 0.000 1.047 9 V CB 1.539 33.369 31.823 0.013 0.000 1.068 9 V HN 0.163 nan 8.190 nan 0.000 0.441 10 S N 0.872 116.584 115.700 0.021 0.000 2.681 10 S HA 0.565 5.035 4.470 -0.000 0.000 0.299 10 S C -0.264 174.345 174.600 0.015 0.000 1.113 10 S CA -0.896 57.310 58.200 0.009 0.000 1.013 10 S CB 1.154 64.350 63.200 -0.006 0.000 1.076 10 S HN 0.842 nan 8.310 nan 0.000 0.534 11 N N 2.514 121.219 118.700 0.008 0.000 2.453 11 N HA 0.272 5.012 4.740 -0.000 0.000 0.253 11 N C -2.442 173.085 175.510 0.029 0.000 1.252 11 N CA -0.942 52.118 53.050 0.016 0.000 0.917 11 N CB -0.144 38.347 38.487 0.007 0.000 1.117 11 N HN 0.544 nan 8.380 nan 0.000 0.442 12 P HA 0.029 nan 4.420 nan 0.000 0.266 12 P C -0.546 176.778 177.300 0.040 0.000 1.195 12 P CA 0.056 63.203 63.100 0.078 0.000 0.768 12 P CB 0.723 32.503 31.700 0.133 0.000 0.838 13 V N 3.091 123.020 119.914 0.025 0.000 2.604 13 V HA 0.284 4.404 4.120 -0.000 0.000 0.305 13 V C 0.499 176.582 176.094 -0.018 0.000 1.043 13 V CA -0.425 61.870 62.300 -0.009 0.000 0.888 13 V CB 2.017 33.820 31.823 -0.034 0.000 0.995 13 V HN 0.520 nan 8.190 nan 0.000 0.429 14 T N 5.375 119.913 114.554 -0.028 0.000 2.856 14 T HA 0.462 4.812 4.350 -0.000 0.000 0.292 14 T C 0.146 174.817 174.700 -0.049 0.000 0.980 14 T CA -0.319 61.758 62.100 -0.037 0.000 1.091 14 T CB 0.538 69.388 68.868 -0.031 0.000 0.936 14 T HN 0.371 nan 8.240 nan 0.000 0.503 15 L N 2.698 123.888 121.223 -0.055 0.000 2.559 15 L HA 0.223 4.563 4.340 -0.000 0.000 0.282 15 L C 1.703 178.542 176.870 -0.053 0.000 1.232 15 L CA 0.756 55.563 54.840 -0.056 0.000 0.885 15 L CB -0.191 41.834 42.059 -0.057 0.000 1.131 15 L HN 1.099 nan 8.230 nan 0.000 0.498 16 G N 1.327 110.092 108.800 -0.057 0.000 2.268 16 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.240 16 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.240 16 G C 0.386 175.248 174.900 -0.064 0.000 1.010 16 G CA 0.314 45.380 45.100 -0.057 0.000 0.618 16 G HN 0.773 nan 8.290 nan 0.000 0.516 17 T N -0.614 113.901 114.554 -0.065 0.000 2.814 17 T HA 0.668 5.018 4.350 -0.000 0.000 0.284 17 T C 0.548 175.193 174.700 -0.092 0.000 0.998 17 T CA 0.679 62.738 62.100 -0.068 0.000 0.935 17 T CB 1.599 70.433 68.868 -0.057 0.000 1.167 17 T HN 1.567 nan 8.240 nan 0.000 0.545 18 S N -0.323 115.319 115.700 -0.096 0.000 2.475 18 S HA 0.737 5.207 4.470 -0.000 0.000 0.298 18 S C -0.270 174.253 174.600 -0.127 0.000 1.119 18 S CA -0.932 57.191 58.200 -0.128 0.000 1.085 18 S CB 1.089 64.214 63.200 -0.125 0.000 1.028 18 S HN 1.198 nan 8.310 nan 0.000 0.489 19 A N 2.399 125.120 122.820 -0.166 0.000 2.306 19 A HA 0.804 5.124 4.320 -0.000 0.000 0.330 19 A C 0.034 177.510 177.584 -0.180 0.000 1.146 19 A CA -0.762 51.178 52.037 -0.163 0.000 0.827 19 A CB 0.985 19.870 19.000 -0.191 0.000 1.178 19 A HN 0.820 nan 8.150 nan 0.000 0.490 20 S N 0.398 116.012 115.700 -0.143 0.000 2.482 20 S HA 0.688 5.158 4.470 -0.000 0.000 0.303 20 S C -0.741 173.786 174.600 -0.122 0.000 1.091 20 S CA -0.242 57.879 58.200 -0.132 0.000 1.057 20 S CB 0.837 63.989 63.200 -0.080 0.000 1.031 20 S HN 0.508 nan 8.310 nan 0.000 0.485 21 I N 2.353 122.842 120.570 -0.134 0.000 2.503 21 I HA 0.252 4.422 4.170 -0.000 0.000 0.282 21 I C -0.183 175.984 176.117 0.084 0.000 1.059 21 I CA -0.258 61.007 61.300 -0.058 0.000 1.081 21 I CB 1.852 39.768 38.000 -0.140 0.000 1.210 21 I HN 0.463 nan 8.210 nan 0.000 0.450 22 S N 3.896 119.679 115.700 0.137 0.000 2.632 22 S HA 0.556 5.026 4.470 -0.000 0.000 0.267 22 S C -0.563 174.217 174.600 0.300 0.000 1.276 22 S CA -0.472 57.855 58.200 0.211 0.000 0.998 22 S CB 1.831 65.095 63.200 0.107 0.000 0.953 22 S HN 0.752 nan 8.310 nan 0.000 0.547 23 c N 2.292 121.070 118.600 0.298 0.000 3.113 23 c HA 0.682 5.252 4.570 -0.000 0.000 0.376 23 c C -1.398 172.819 174.090 0.213 0.000 1.077 23 c CA -0.711 55.750 56.329 0.220 0.000 1.253 23 c CB 0.551 43.146 42.510 0.141 0.000 1.637 23 c HN 1.125 nan 8.230 nan 0.000 0.535 24 R N 3.145 123.720 120.500 0.126 0.000 2.808 24 R HA 0.924 5.264 4.340 -0.000 0.000 0.272 24 R C -0.884 175.475 176.300 0.099 0.000 0.995 24 R CA -0.308 55.842 56.100 0.083 0.000 0.917 24 R CB 1.802 32.105 30.300 0.005 0.000 1.217 24 R HN 0.909 nan 8.270 nan 0.000 0.471 25 S N -1.057 114.703 115.700 0.101 0.000 2.599 25 S HA 0.275 4.745 4.470 -0.000 0.000 0.294 25 S C 0.617 175.247 174.600 0.051 0.000 1.094 25 S CA -0.307 57.947 58.200 0.092 0.000 0.931 25 S CB 1.780 65.073 63.200 0.155 0.000 1.093 25 S HN 0.735 nan 8.310 nan 0.000 0.488 26 T N -1.927 112.650 114.554 0.039 0.000 3.088 26 T HA 0.228 4.578 4.350 -0.000 0.000 0.259 26 T C 0.334 175.051 174.700 0.028 0.000 1.122 26 T CA 0.364 62.480 62.100 0.026 0.000 1.095 26 T CB -0.396 68.485 68.868 0.022 0.000 0.930 26 T HN 0.709 nan 8.240 nan 0.000 0.508 27 K N 0.704 121.130 120.400 0.044 0.000 2.477 27 K HA 0.494 4.814 4.320 -0.000 0.000 0.255 27 K C -0.873 175.774 176.600 0.079 0.000 0.952 27 K CA -0.646 55.669 56.287 0.048 0.000 0.826 27 K CB 2.337 34.862 32.500 0.041 0.000 1.331 27 K HN -0.018 nan 8.250 nan 0.000 0.437 28 S N 2.236 117.981 115.700 0.075 0.000 2.549 28 S HA 0.098 4.568 4.470 -0.000 0.000 0.286 28 S C 0.650 175.340 174.600 0.149 0.000 1.314 28 S CA -0.431 57.837 58.200 0.112 0.000 1.062 28 S CB 0.253 63.502 63.200 0.082 0.000 0.865 28 S HN 0.493 nan 8.310 nan 0.000 0.498 29 L N 4.796 126.153 121.223 0.222 0.000 2.628 29 L HA 0.424 4.764 4.340 -0.000 0.000 0.229 29 L C 0.088 177.091 176.870 0.221 0.000 1.137 29 L CA 0.377 55.340 54.840 0.204 0.000 0.909 29 L CB -0.566 41.587 42.059 0.156 0.000 1.137 29 L HN 0.641 nan 8.230 nan 0.000 0.470 30 L N -0.060 121.283 121.223 0.200 0.000 2.281 30 L HA 0.254 4.594 4.340 -0.000 0.000 0.285 30 L C 0.111 177.106 176.870 0.208 0.000 1.074 30 L CA 0.172 55.123 54.840 0.184 0.000 0.817 30 L CB 0.250 42.390 42.059 0.135 0.000 1.168 30 L HN 0.095 nan 8.230 nan 0.000 0.434 31 H N 2.602 121.779 119.070 0.179 0.000 2.505 31 H HA 0.156 4.711 4.556 -0.000 0.000 0.351 31 H C 0.903 176.303 175.328 0.120 0.000 1.151 31 H CA 0.429 56.586 56.048 0.181 0.000 1.339 31 H CB 1.686 31.650 29.762 0.337 0.000 1.483 31 H HN 0.867 nan 8.280 nan 0.000 0.558 32 S N 2.527 118.054 115.700 -0.288 0.000 2.528 32 S HA -0.201 4.269 4.470 -0.000 0.000 0.244 32 S C 1.074 175.744 174.600 0.117 0.000 0.982 32 S CA 1.028 59.173 58.200 -0.092 0.000 0.953 32 S CB -0.335 62.755 63.200 -0.184 0.000 0.754 32 S HN 0.769 nan 8.310 nan 0.000 0.529 33 N N 0.766 119.713 118.700 0.412 0.000 2.270 33 N HA 0.222 4.962 4.740 -0.000 0.000 0.198 33 N C 1.257 176.879 175.510 0.186 0.000 1.117 33 N CA 0.644 53.881 53.050 0.312 0.000 0.845 33 N CB -0.226 38.473 38.487 0.353 0.000 0.980 33 N HN 0.553 nan 8.380 nan 0.000 0.486 34 G N 0.454 109.352 108.800 0.163 0.000 2.299 34 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.237 34 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.237 34 G C -0.040 174.892 174.900 0.053 0.000 1.027 34 G CA 0.172 45.325 45.100 0.089 0.000 0.619 34 G HN 0.365 nan 8.290 nan 0.000 0.513 35 I N 2.120 122.710 120.570 0.034 0.000 2.519 35 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 35 I C 0.268 176.274 176.117 -0.186 0.000 1.047 35 I CA -0.011 61.196 61.300 -0.155 0.000 1.381 35 I CB 1.402 39.182 38.000 -0.367 0.000 1.417 35 I HN 0.017 nan 8.210 nan 0.000 0.540 36 T N 5.663 120.080 114.554 -0.229 0.000 2.770 36 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 36 T C -0.387 174.150 174.700 -0.272 0.000 0.997 36 T CA -0.236 61.794 62.100 -0.117 0.000 0.949 36 T CB -0.053 68.811 68.868 -0.007 0.000 0.941 36 T HN 0.186 nan 8.240 nan 0.000 0.457 37 Y N 3.878 124.192 120.300 0.023 0.000 2.623 37 Y HA 0.424 4.974 4.550 -0.000 0.000 0.341 37 Y C 0.040 175.924 175.900 -0.027 0.000 1.292 37 Y CA -0.773 57.342 58.100 0.024 0.000 1.840 37 Y CB -0.201 38.278 38.460 0.032 0.000 1.865 37 Y HN 0.410 nan 8.280 nan 0.000 0.440 38 L N 3.776 124.975 121.223 -0.039 0.000 2.386 38 L HA 0.618 4.958 4.340 -0.000 0.000 0.271 38 L C -1.170 175.686 176.870 -0.023 0.000 0.993 38 L CA -1.172 53.536 54.840 -0.220 0.000 0.819 38 L CB 1.117 42.824 42.059 -0.587 0.000 1.294 38 L HN 0.313 nan 8.230 nan 0.000 0.414 39 Y N 1.340 121.537 120.300 -0.171 0.000 2.581 39 Y HA 0.835 5.385 4.550 -0.000 0.000 0.345 39 Y C -1.893 173.964 175.900 -0.072 0.000 1.036 39 Y CA -1.608 56.509 58.100 0.029 0.000 1.042 39 Y CB 1.093 39.646 38.460 0.155 0.000 1.289 39 Y HN 0.550 nan 8.280 nan 0.000 0.471 40 W N 2.304 123.766 121.300 0.270 0.000 2.819 40 W HA 0.641 5.301 4.660 -0.000 0.000 0.337 40 W C -1.441 175.279 176.519 0.335 0.000 1.077 40 W CA -0.853 56.595 57.345 0.172 0.000 1.226 40 W CB 1.819 31.359 29.460 0.133 0.000 1.419 40 W HN 0.612 nan 8.180 nan 0.000 0.502 41 Y N 0.899 121.468 120.300 0.448 0.000 2.562 41 Y HA 0.828 5.378 4.550 -0.000 0.000 0.345 41 Y C -1.731 174.319 175.900 0.250 0.000 1.045 41 Y CA -2.013 56.272 58.100 0.309 0.000 1.028 41 Y CB 0.949 39.573 38.460 0.274 0.000 1.297 41 Y HN 0.331 nan 8.280 nan 0.000 0.463 42 L N 2.954 124.322 121.223 0.242 0.000 2.317 42 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 42 L C -0.923 176.015 176.870 0.114 0.000 1.024 42 L CA -0.538 54.280 54.840 -0.038 0.000 0.810 42 L CB 1.887 43.819 42.059 -0.212 0.000 1.240 42 L HN 0.864 nan 8.230 nan 0.000 0.427 43 Q N 4.106 123.964 119.800 0.096 0.000 2.363 43 Q HA 0.448 4.788 4.340 -0.000 0.000 0.265 43 Q C -1.394 174.641 176.000 0.059 0.000 1.032 43 Q CA -0.350 55.546 55.803 0.155 0.000 0.746 43 Q CB 1.112 30.049 28.738 0.333 0.000 1.237 43 Q HN 0.637 nan 8.270 nan 0.000 0.475 44 K N 3.701 124.119 120.400 0.031 0.000 2.132 44 K HA 0.519 4.839 4.320 -0.000 0.000 0.241 44 K C -2.386 174.238 176.600 0.040 0.000 1.000 44 K CA -2.179 54.122 56.287 0.023 0.000 0.911 44 K CB 0.796 33.305 32.500 0.014 0.000 1.093 44 K HN 0.466 nan 8.250 nan 0.000 0.460 45 P HA -0.033 nan 4.420 nan 0.000 0.263 45 P C -0.057 177.262 177.300 0.032 0.000 1.195 45 P CA 0.720 63.846 63.100 0.043 0.000 0.762 45 P CB 0.237 31.963 31.700 0.043 0.000 0.799 46 G N 2.151 110.970 108.800 0.032 0.000 2.323 46 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.292 46 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.292 46 G C -0.250 174.658 174.900 0.014 0.000 1.040 46 G CA -0.073 45.040 45.100 0.021 0.000 0.942 46 G HN 0.603 nan 8.290 nan 0.000 0.506 47 Q N -0.931 118.878 119.800 0.015 0.000 2.418 47 Q HA 0.530 4.870 4.340 -0.000 0.000 0.282 47 Q C -0.260 175.742 176.000 0.004 0.000 1.044 47 Q CA -0.767 55.041 55.803 0.008 0.000 0.813 47 Q CB 1.787 30.532 28.738 0.012 0.000 1.428 47 Q HN 0.245 nan 8.270 nan 0.000 0.402 48 S N 2.096 117.791 115.700 -0.009 0.000 2.579 48 S HA 0.271 4.741 4.470 -0.000 0.000 0.275 48 S C -2.267 172.324 174.600 -0.014 0.000 1.345 48 S CA -0.795 57.389 58.200 -0.026 0.000 1.031 48 S CB -0.019 63.157 63.200 -0.040 0.000 0.892 48 S HN 0.330 nan 8.310 nan 0.000 0.529 49 P HA 0.131 nan 4.420 nan 0.000 0.269 49 P C -0.833 176.478 177.300 0.018 0.000 1.209 49 P CA -0.160 62.950 63.100 0.018 0.000 0.776 49 P CB 0.324 31.934 31.700 -0.150 0.000 0.876 50 Q N 2.141 122.000 119.800 0.098 0.000 2.330 50 Q HA 0.429 4.769 4.340 -0.000 0.000 0.269 50 Q C -1.190 174.897 176.000 0.144 0.000 1.022 50 Q CA -1.058 54.786 55.803 0.069 0.000 0.796 50 Q CB 0.934 29.691 28.738 0.033 0.000 1.271 50 Q HN 0.255 nan 8.270 nan 0.000 0.450 51 L N 4.215 125.506 121.223 0.113 0.000 2.453 51 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 51 L C -0.548 176.415 176.870 0.155 0.000 1.182 51 L CA 0.457 55.410 54.840 0.189 0.000 0.858 51 L CB 0.714 42.834 42.059 0.102 0.000 1.120 51 L HN 0.884 nan 8.230 nan 0.000 0.474 52 L N 5.383 126.739 121.223 0.221 0.000 2.541 52 L HA 0.437 4.777 4.340 -0.000 0.000 0.187 52 L C 0.317 177.288 176.870 0.169 0.000 1.098 52 L CA 0.812 55.702 54.840 0.084 0.000 0.846 52 L CB -0.137 41.943 42.059 0.035 0.000 1.151 52 L HN 0.492 nan 8.230 nan 0.000 0.492 53 I N -1.109 119.654 120.570 0.322 0.000 2.722 53 I HA 0.284 4.454 4.170 -0.000 0.000 0.295 53 I C -1.419 174.965 176.117 0.444 0.000 1.161 53 I CA -0.935 60.551 61.300 0.311 0.000 1.032 53 I CB 2.471 40.638 38.000 0.278 0.000 1.244 53 I HN 0.060 nan 8.210 nan 0.000 0.421 54 Y N 1.724 122.139 120.300 0.193 0.000 2.576 54 Y HA 0.531 5.080 4.550 -0.000 0.000 0.346 54 Y C -0.004 175.947 175.900 0.085 0.000 1.018 54 Y CA -1.409 56.794 58.100 0.172 0.000 1.050 54 Y CB 1.111 39.623 38.460 0.085 0.000 1.280 54 Y HN 0.662 nan 8.280 nan 0.000 0.474 55 Q N 3.814 123.704 119.800 0.150 0.000 2.457 55 Q HA -0.328 4.012 4.340 -0.000 0.000 0.283 55 Q C 0.864 176.795 176.000 -0.115 0.000 1.234 55 Q CA 0.941 56.692 55.803 -0.086 0.000 0.877 55 Q CB -0.748 27.907 28.738 -0.139 0.000 1.250 55 Q HN 1.023 nan 8.270 nan 0.000 0.481 56 M N -2.262 117.323 119.600 -0.026 0.000 2.809 56 M HA -0.391 4.089 4.480 -0.000 0.000 0.149 56 M C 0.506 176.826 176.300 0.035 0.000 0.695 56 M CA 2.554 57.867 55.300 0.022 0.000 0.567 56 M CB -1.440 31.150 32.600 -0.018 0.000 2.087 56 M HN 0.608 nan 8.290 nan 0.000 0.260 57 S N -1.563 114.102 115.700 -0.059 0.000 2.900 57 S HA 0.359 4.829 4.470 -0.000 0.000 0.253 57 S C -0.124 174.391 174.600 -0.142 0.000 1.029 57 S CA -0.544 57.617 58.200 -0.065 0.000 1.096 57 S CB -0.028 63.143 63.200 -0.047 0.000 1.067 57 S HN 0.651 nan 8.310 nan 0.000 0.610 58 N N 1.561 120.080 118.700 -0.301 0.000 2.399 58 N HA 0.524 5.264 4.740 -0.000 0.000 0.295 58 N C -1.255 174.078 175.510 -0.294 0.000 1.048 58 N CA -0.735 52.058 53.050 -0.428 0.000 0.886 58 N CB 1.543 39.454 38.487 -0.960 0.000 1.185 58 N HN 0.173 nan 8.380 nan 0.000 0.487 59 L N 2.237 123.401 121.223 -0.099 0.000 2.305 59 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 59 L C 0.910 177.860 176.870 0.134 0.000 1.085 59 L CA -0.581 54.279 54.840 0.034 0.000 0.813 59 L CB 0.955 43.045 42.059 0.052 0.000 1.157 59 L HN 0.596 nan 8.230 nan 0.000 0.436 60 A N 2.824 125.762 122.820 0.198 0.000 2.325 60 A HA 0.222 4.542 4.320 -0.000 0.000 0.260 60 A C 0.433 178.089 177.584 0.120 0.000 1.133 60 A CA -0.156 52.013 52.037 0.220 0.000 0.801 60 A CB 0.412 19.510 19.000 0.162 0.000 1.092 60 A HN 0.653 nan 8.150 nan 0.000 0.504 61 S N -1.247 114.504 115.700 0.086 0.000 2.548 61 S HA 0.458 4.928 4.470 -0.000 0.000 0.277 61 S C 1.263 175.886 174.600 0.038 0.000 1.315 61 S CA 0.817 59.050 58.200 0.055 0.000 1.050 61 S CB 0.095 63.317 63.200 0.037 0.000 0.918 61 S HN 2.415 nan 8.310 nan 0.000 0.497 62 G N 2.715 111.538 108.800 0.038 0.000 2.199 62 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 62 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 62 G C 0.057 174.980 174.900 0.038 0.000 0.982 62 G CA 0.115 45.235 45.100 0.033 0.000 0.632 62 G HN 1.071 nan 8.290 nan 0.000 0.529 63 V N 4.016 123.952 119.914 0.037 0.000 2.427 63 V HA 0.402 4.522 4.120 -0.000 0.000 0.268 63 V C -0.613 175.552 176.094 0.119 0.000 1.046 63 V CA -1.092 61.228 62.300 0.034 0.000 0.970 63 V CB 0.865 32.676 31.823 -0.021 0.000 1.001 63 V HN 0.359 nan 8.190 nan 0.000 0.476 64 P HA 0.054 nan 4.420 nan 0.000 0.269 64 P C 0.392 177.827 177.300 0.225 0.000 1.215 64 P CA -0.281 62.934 63.100 0.190 0.000 0.780 64 P CB 0.489 32.311 31.700 0.203 0.000 0.898 65 N N 1.162 119.934 118.700 0.119 0.000 2.501 65 N HA -0.044 4.696 4.740 -0.000 0.000 0.195 65 N C 0.989 176.518 175.510 0.032 0.000 1.213 65 N CA -0.351 52.751 53.050 0.085 0.000 0.864 65 N CB -0.207 38.304 38.487 0.041 0.000 0.999 65 N HN 0.317 nan 8.380 nan 0.000 0.454 66 R N -0.328 120.169 120.500 -0.005 0.000 2.276 66 R HA 0.078 4.417 4.340 -0.000 0.000 0.203 66 R C -0.265 175.796 176.300 -0.399 0.000 1.017 66 R CA 0.512 56.480 56.100 -0.219 0.000 1.010 66 R CB -0.015 30.084 30.300 -0.335 0.000 0.900 66 R HN 0.209 nan 8.270 nan 0.000 0.469 67 F N 0.422 120.345 119.950 -0.045 0.000 2.397 67 F HA 0.275 4.802 4.527 -0.000 0.000 0.331 67 F C 0.609 176.358 175.800 -0.085 0.000 1.090 67 F CA -0.377 57.578 58.000 -0.075 0.000 1.065 67 F CB 1.689 40.667 39.000 -0.036 0.000 1.184 67 F HN -0.137 nan 8.300 nan 0.000 0.499 68 S N 0.264 115.976 115.700 0.020 0.000 2.586 68 S HA 0.588 5.058 4.470 -0.000 0.000 0.277 68 S C -1.305 173.240 174.600 -0.092 0.000 1.131 68 S CA -0.957 57.228 58.200 -0.023 0.000 0.848 68 S CB 1.486 64.663 63.200 -0.038 0.000 1.091 68 S HN 0.625 nan 8.310 nan 0.000 0.453 69 S N 1.003 116.679 115.700 -0.040 0.000 2.594 69 S HA 0.834 5.304 4.470 -0.000 0.000 0.296 69 S C -0.620 174.030 174.600 0.083 0.000 1.124 69 S CA -0.084 58.111 58.200 -0.007 0.000 1.011 69 S CB 1.027 64.276 63.200 0.081 0.000 1.016 69 S HN 1.519 nan 8.310 nan 0.000 0.485 70 S N 2.877 118.641 115.700 0.108 0.000 2.677 70 S HA 1.047 5.516 4.470 -0.000 0.000 0.304 70 S C 0.121 174.851 174.600 0.217 0.000 1.108 70 S CA -0.294 57.982 58.200 0.127 0.000 0.944 70 S CB 1.424 64.658 63.200 0.057 0.000 1.127 70 S HN 1.704 nan 8.310 nan 0.000 0.511 71 G N 0.236 109.144 108.800 0.181 0.000 2.353 71 G HA2 0.394 4.354 3.960 -0.000 0.000 0.308 71 G HA3 0.394 4.354 3.960 -0.000 0.000 0.308 71 G C -0.280 174.671 174.900 0.085 0.000 1.418 71 G CA -0.119 45.059 45.100 0.131 0.000 0.966 71 G HN 1.505 nan 8.290 nan 0.000 0.638 72 S N -0.764 114.870 115.700 -0.110 0.000 2.140 72 S HA 0.627 5.097 4.470 -0.000 0.000 0.218 72 S C 1.980 176.568 174.600 -0.020 0.000 1.282 72 S CA 1.173 59.333 58.200 -0.067 0.000 1.050 72 S CB 0.368 63.500 63.200 -0.114 0.000 0.907 72 S HN 2.084 nan 8.310 nan 0.000 0.420 73 G N -0.436 108.335 108.800 -0.048 0.000 2.719 73 G HA2 0.189 4.149 3.960 -0.000 0.000 0.211 73 G HA3 0.189 4.149 3.960 -0.000 0.000 0.211 73 G C 1.169 176.086 174.900 0.028 0.000 1.140 73 G CA 0.870 46.023 45.100 0.090 0.000 0.790 73 G HN 0.945 nan 8.290 nan 0.000 0.529 74 T N -3.680 110.700 114.554 -0.291 0.000 3.058 74 T HA 0.264 4.614 4.350 -0.000 0.000 0.278 74 T C -0.305 174.044 174.700 -0.585 0.000 0.974 74 T CA -0.246 61.681 62.100 -0.288 0.000 0.893 74 T CB 0.868 69.673 68.868 -0.105 0.000 1.138 74 T HN -0.041 nan 8.240 nan 0.000 0.529 75 D N 1.024 120.874 120.400 -0.917 0.000 2.549 75 D HA 0.531 5.171 4.640 -0.000 0.000 0.251 75 D C -1.346 174.432 176.300 -0.870 0.000 1.153 75 D CA -0.251 53.353 54.000 -0.660 0.000 0.861 75 D CB 1.686 42.307 40.800 -0.299 0.000 1.207 75 D HN 0.256 nan 8.370 nan 0.000 0.543 76 F N -0.002 120.014 119.950 0.111 0.000 2.593 76 F HA 0.529 5.056 4.527 -0.000 0.000 0.320 76 F C 0.455 176.396 175.800 0.235 0.000 1.060 76 F CA -0.716 57.398 58.000 0.190 0.000 0.940 76 F CB 2.243 41.408 39.000 0.276 0.000 1.268 76 F HN -0.108 nan 8.300 nan 0.000 0.475 77 T N 2.489 117.281 114.554 0.397 0.000 2.971 77 T HA 0.476 4.826 4.350 -0.000 0.000 0.304 77 T C -1.597 173.066 174.700 -0.062 0.000 1.038 77 T CA -0.463 61.738 62.100 0.167 0.000 1.007 77 T CB 1.782 70.683 68.868 0.056 0.000 1.055 77 T HN 0.481 nan 8.240 nan 0.000 0.451 78 L N 3.125 124.093 121.223 -0.425 0.000 2.289 78 L HA 0.825 5.165 4.340 -0.000 0.000 0.285 78 L C -0.230 176.383 176.870 -0.430 0.000 1.049 78 L CA -0.426 53.929 54.840 -0.809 0.000 0.804 78 L CB 0.971 42.107 42.059 -1.537 0.000 1.195 78 L HN 0.543 nan 8.230 nan 0.000 0.428 79 R N 4.778 125.082 120.500 -0.327 0.000 2.562 79 R HA 0.721 5.061 4.340 -0.000 0.000 0.298 79 R C -1.503 174.608 176.300 -0.316 0.000 0.961 79 R CA -0.389 55.554 56.100 -0.260 0.000 0.881 79 R CB 1.035 31.227 30.300 -0.180 0.000 1.159 79 R HN 0.729 nan 8.270 nan 0.000 0.450 80 I N 4.057 124.411 120.570 -0.360 0.000 2.410 80 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 80 I C -0.460 175.435 176.117 -0.370 0.000 1.009 80 I CA -1.006 59.986 61.300 -0.515 0.000 1.111 80 I CB 1.751 39.431 38.000 -0.533 0.000 1.262 80 I HN 0.478 nan 8.210 nan 0.000 0.443 81 N N 3.651 122.134 118.700 -0.362 0.000 2.524 81 N HA 0.193 4.933 4.740 -0.000 0.000 0.283 81 N C 0.114 175.498 175.510 -0.210 0.000 1.142 81 N CA -0.009 52.900 53.050 -0.234 0.000 0.984 81 N CB 1.278 39.654 38.487 -0.183 0.000 1.155 81 N HN 0.584 nan 8.380 nan 0.000 0.467 82 T N -0.658 113.808 114.554 -0.146 0.000 3.626 82 T HA -0.138 4.212 4.350 -0.000 0.000 0.393 82 T C 0.268 174.898 174.700 -0.117 0.000 0.765 82 T CA 0.097 62.130 62.100 -0.112 0.000 2.006 82 T CB -1.545 67.269 68.868 -0.090 0.000 1.739 82 T HN 0.347 nan 8.240 nan 0.000 0.720 83 V N 1.694 121.532 119.914 -0.125 0.000 2.644 83 V HA -0.046 4.074 4.120 -0.000 0.000 0.303 83 V C 1.185 177.239 176.094 -0.066 0.000 1.058 83 V CA 0.832 63.067 62.300 -0.107 0.000 1.228 83 V CB 0.144 31.908 31.823 -0.098 0.000 0.861 83 V HN 0.573 nan 8.190 nan 0.000 0.484 84 E N 3.384 123.559 120.200 -0.042 0.000 2.254 84 E HA 0.615 4.965 4.350 -0.000 0.000 0.258 84 E C 1.083 177.677 176.600 -0.009 0.000 1.033 84 E CA -0.294 56.093 56.400 -0.022 0.000 0.893 84 E CB 1.152 30.850 29.700 -0.004 0.000 1.204 84 E HN 0.586 nan 8.360 nan 0.000 0.425 85 A N 0.764 123.576 122.820 -0.013 0.000 1.968 85 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 85 A C 1.556 179.145 177.584 0.008 0.000 1.169 85 A CA 1.319 53.345 52.037 -0.018 0.000 0.638 85 A CB -0.458 18.521 19.000 -0.035 0.000 0.812 85 A HN 0.561 nan 8.150 nan 0.000 0.446 86 E N 0.775 120.992 120.200 0.027 0.000 2.478 86 E HA -0.059 4.291 4.350 -0.000 0.000 0.198 86 E C 0.656 177.313 176.600 0.094 0.000 1.046 86 E CA 0.762 57.191 56.400 0.049 0.000 0.870 86 E CB -0.132 29.599 29.700 0.052 0.000 0.818 86 E HN 0.493 nan 8.360 nan 0.000 0.527 87 D N 0.554 121.025 120.400 0.118 0.000 2.348 87 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 87 D C 0.381 176.832 176.300 0.252 0.000 0.970 87 D CA 0.312 54.444 54.000 0.220 0.000 0.889 87 D CB -0.094 40.818 40.800 0.188 0.000 0.912 87 D HN 0.139 nan 8.370 nan 0.000 0.524 88 V N -1.122 118.880 119.914 0.146 0.000 2.673 88 V HA 0.556 4.676 4.120 -0.000 0.000 0.303 88 V C 0.860 177.027 176.094 0.122 0.000 1.046 88 V CA 0.179 62.562 62.300 0.138 0.000 1.126 88 V CB 0.591 32.449 31.823 0.058 0.000 0.934 88 V HN 0.225 nan 8.190 nan 0.000 0.487 89 G N 2.765 111.645 108.800 0.133 0.000 2.344 89 G HA2 0.450 4.410 3.960 -0.000 0.000 0.282 89 G HA3 0.450 4.410 3.960 -0.000 0.000 0.282 89 G C -1.354 173.544 174.900 -0.004 0.000 1.281 89 G CA -0.184 44.927 45.100 0.019 0.000 0.877 89 G HN 1.181 nan 8.290 nan 0.000 0.494 90 V N 0.303 120.146 119.914 -0.119 0.000 2.513 90 V HA 0.618 4.738 4.120 -0.000 0.000 0.299 90 V C -1.225 174.648 176.094 -0.368 0.000 1.035 90 V CA -0.685 61.523 62.300 -0.152 0.000 0.889 90 V CB 1.290 33.044 31.823 -0.116 0.000 0.988 90 V HN 0.575 nan 8.190 nan 0.000 0.440 91 Y N 3.741 123.926 120.300 -0.192 0.000 2.342 91 Y HA 0.627 5.177 4.550 -0.000 0.000 0.338 91 Y C -0.416 175.351 175.900 -0.221 0.000 0.965 91 Y CA -0.593 57.468 58.100 -0.065 0.000 1.159 91 Y CB 1.169 39.672 38.460 0.072 0.000 1.157 91 Y HN 0.539 nan 8.280 nan 0.000 0.486 92 Y N 2.027 122.251 120.300 -0.126 0.000 2.409 92 Y HA 0.591 5.141 4.550 -0.000 0.000 0.339 92 Y C 0.288 175.908 175.900 -0.466 0.000 1.033 92 Y CA -1.194 56.662 58.100 -0.407 0.000 1.094 92 Y CB 1.352 39.183 38.460 -1.047 0.000 1.210 92 Y HN 0.683 nan 8.280 nan 0.000 0.456 93 c N 0.647 118.980 118.600 -0.444 0.000 2.562 93 c HA 1.054 5.624 4.570 -0.000 0.000 0.332 93 c C -0.144 173.576 174.090 -0.616 0.000 1.201 93 c CA -0.731 55.010 56.329 -0.979 0.000 1.803 93 c CB 0.691 42.338 42.510 -1.439 0.000 2.328 93 c HN 1.107 nan 8.230 nan 0.000 0.500 94 A N 1.577 123.899 122.820 -0.829 0.000 2.540 94 A HA 0.834 5.154 4.320 -0.000 0.000 0.291 94 A C -1.625 175.524 177.584 -0.724 0.000 1.083 94 A CA -0.523 51.084 52.037 -0.717 0.000 0.650 94 A CB 1.292 19.839 19.000 -0.755 0.000 1.292 94 A HN 1.346 nan 8.150 nan 0.000 0.435 95 Q N -0.424 119.117 119.800 -0.432 0.000 2.394 95 Q HA 0.634 4.974 4.340 -0.000 0.000 0.273 95 Q C -0.846 175.163 176.000 0.015 0.000 1.089 95 Q CA -0.106 55.600 55.803 -0.162 0.000 0.812 95 Q CB 1.003 29.669 28.738 -0.121 0.000 1.353 95 Q HN 0.766 nan 8.270 nan 0.000 0.438 96 N N 1.670 120.464 118.700 0.158 0.000 2.610 96 N HA 0.214 4.953 4.740 -0.000 0.000 0.307 96 N C -0.463 175.036 175.510 -0.018 0.000 1.813 96 N CA -0.229 52.875 53.050 0.089 0.000 0.901 96 N CB 0.535 39.088 38.487 0.110 0.000 1.354 96 N HN 0.459 nan 8.380 nan 0.000 0.491 97 L N 0.159 121.372 121.223 -0.016 0.000 2.185 97 L HA 0.397 4.737 4.340 -0.000 0.000 0.198 97 L C 0.034 176.840 176.870 -0.106 0.000 1.079 97 L CA 1.581 56.370 54.840 -0.086 0.000 0.780 97 L CB 0.115 42.213 42.059 0.066 0.000 0.955 97 L HN 0.179 nan 8.230 nan 0.000 0.462 98 E N -0.188 119.980 120.200 -0.053 0.000 2.199 98 E HA 0.168 4.518 4.350 -0.000 0.000 0.269 98 E C 0.616 177.187 176.600 -0.048 0.000 0.899 98 E CA -0.388 55.986 56.400 -0.044 0.000 0.772 98 E CB 2.179 31.868 29.700 -0.018 0.000 1.155 98 E HN 0.175 nan 8.360 nan 0.000 0.408 99 L N 3.188 124.385 121.223 -0.043 0.000 2.017 99 L HA -0.145 4.194 4.340 -0.000 0.000 0.234 99 L C -1.028 175.828 176.870 -0.023 0.000 1.097 99 L CA 1.586 56.405 54.840 -0.034 0.000 0.816 99 L CB -0.760 41.285 42.059 -0.024 0.000 0.914 99 L HN 0.523 nan 8.230 nan 0.000 0.444 100 P HA 0.058 nan 4.420 nan 0.000 0.257 100 P C -2.418 174.871 177.300 -0.018 0.000 1.227 100 P CA -0.878 62.222 63.100 0.001 0.000 0.981 100 P CB -0.265 31.439 31.700 0.007 0.000 1.044 101 P HA 0.070 nan 4.420 nan 0.000 0.271 101 P C -0.102 177.109 177.300 -0.147 0.000 1.226 101 P CA 0.386 63.413 63.100 -0.123 0.000 0.765 101 P CB 0.648 32.300 31.700 -0.080 0.000 0.835 102 T N 0.629 114.986 114.554 -0.329 0.000 2.908 102 T HA 0.781 5.131 4.350 -0.000 0.000 0.290 102 T C -0.712 173.704 174.700 -0.474 0.000 1.034 102 T CA -0.566 61.433 62.100 -0.169 0.000 1.010 102 T CB 0.916 69.758 68.868 -0.043 0.000 1.068 102 T HN 0.130 nan 8.240 nan 0.000 0.481 103 F N -0.415 119.548 119.950 0.022 0.000 2.613 103 F HA 0.745 5.272 4.527 -0.000 0.000 0.314 103 F C 0.824 176.642 175.800 0.030 0.000 1.075 103 F CA -1.181 56.831 58.000 0.020 0.000 0.945 103 F CB 1.446 40.498 39.000 0.087 0.000 1.310 103 F HN 1.007 nan 8.300 nan 0.000 0.467 104 G N -0.167 108.757 108.800 0.206 0.000 2.572 104 G HA2 0.458 4.418 3.960 -0.000 0.000 0.261 104 G HA3 0.458 4.418 3.960 -0.000 0.000 0.261 104 G C 0.584 175.634 174.900 0.250 0.000 1.197 104 G CA -0.173 45.011 45.100 0.141 0.000 0.870 104 G HN 0.936 nan 8.290 nan 0.000 0.548 105 A N -0.442 122.469 122.820 0.152 0.000 2.119 105 A HA 0.496 4.816 4.320 -0.000 0.000 0.217 105 A C 1.575 179.212 177.584 0.089 0.000 1.153 105 A CA 1.605 53.736 52.037 0.157 0.000 0.692 105 A CB -0.895 18.153 19.000 0.081 0.000 0.799 105 A HN 2.589 nan 8.150 nan 0.000 0.458 106 G N -2.778 105.948 108.800 -0.124 0.000 2.663 106 G HA2 0.156 4.115 3.960 -0.000 0.000 0.686 106 G HA3 0.156 4.115 3.960 -0.000 0.000 0.686 106 G C -0.512 174.213 174.900 -0.291 0.000 1.246 106 G CA -0.375 44.318 45.100 -0.679 0.000 0.795 106 G HN 0.772 nan 8.290 nan 0.000 0.627 107 T N 1.297 115.711 114.554 -0.233 0.000 2.937 107 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 107 T C 0.130 174.837 174.700 0.011 0.000 0.991 107 T CA -0.606 61.466 62.100 -0.047 0.000 0.990 107 T CB 1.720 70.611 68.868 0.039 0.000 0.991 107 T HN 0.760 nan 8.240 nan 0.000 0.440 108 K N 2.894 123.307 120.400 0.021 0.000 2.249 108 K HA 0.452 4.772 4.320 -0.000 0.000 0.280 108 K C -0.536 176.131 176.600 0.113 0.000 1.033 108 K CA -0.778 55.553 56.287 0.075 0.000 0.946 108 K CB 0.544 33.077 32.500 0.055 0.000 1.005 108 K HN 0.356 nan 8.250 nan 0.000 0.469 109 L N 4.910 126.240 121.223 0.177 0.000 2.268 109 L HA 0.199 4.539 4.340 -0.000 0.000 0.289 109 L C -0.728 176.205 176.870 0.106 0.000 1.064 109 L CA 0.200 55.117 54.840 0.129 0.000 0.824 109 L CB 0.754 42.920 42.059 0.178 0.000 1.202 109 L HN 0.583 nan 8.230 nan 0.000 0.433 110 E N 5.444 125.696 120.200 0.086 0.000 2.129 110 E HA 0.137 4.487 4.350 -0.000 0.000 0.283 110 E C -0.503 176.155 176.600 0.096 0.000 1.080 110 E CA -0.409 56.061 56.400 0.115 0.000 0.867 110 E CB 1.332 31.104 29.700 0.121 0.000 1.056 110 E HN 0.439 nan 8.360 nan 0.000 0.404 111 L N 3.190 124.464 121.223 0.085 0.000 2.371 111 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 111 L C 0.210 177.109 176.870 0.048 0.000 1.124 111 L CA 0.228 55.084 54.840 0.027 0.000 0.816 111 L CB 0.899 42.938 42.059 -0.032 0.000 1.129 111 L HN 0.320 nan 8.230 nan 0.000 0.448 112 K N 6.012 126.403 120.400 -0.014 0.000 2.270 112 K HA 0.514 4.834 4.320 -0.000 0.000 0.255 112 K C -1.004 175.474 176.600 -0.203 0.000 0.936 112 K CA -0.477 55.790 56.287 -0.034 0.000 0.809 112 K CB 2.040 34.573 32.500 0.055 0.000 1.131 112 K HN 0.839 nan 8.250 nan 0.000 0.427 113 R N 1.516 121.757 120.500 -0.430 0.000 2.844 113 R HA 0.538 4.878 4.340 -0.000 0.000 0.264 113 R C -0.980 175.128 176.300 -0.320 0.000 1.077 113 R CA -0.580 55.300 56.100 -0.367 0.000 0.953 113 R CB 1.233 31.280 30.300 -0.421 0.000 1.272 113 R HN 0.702 nan 8.270 nan 0.000 0.447 114 A N 0.959 123.673 122.820 -0.177 0.000 2.409 114 A HA 0.182 4.502 4.320 -0.000 0.000 0.246 114 A C -0.628 176.962 177.584 0.009 0.000 1.099 114 A CA 0.180 52.187 52.037 -0.051 0.000 0.789 114 A CB -0.164 18.819 19.000 -0.029 0.000 1.053 114 A HN 0.652 nan 8.150 nan 0.000 0.503 115 D N -0.698 119.780 120.400 0.130 0.000 2.433 115 D HA 0.665 5.305 4.640 -0.000 0.000 0.255 115 D C 0.138 176.517 176.300 0.133 0.000 1.226 115 D CA 0.935 55.072 54.000 0.228 0.000 1.015 115 D CB 0.803 41.714 40.800 0.185 0.000 1.091 115 D HN 0.906 nan 8.370 nan 0.000 0.527 116 A N -0.896 121.999 122.820 0.125 0.000 2.566 116 A HA 0.729 5.049 4.320 -0.000 0.000 0.290 116 A C -1.787 175.822 177.584 0.043 0.000 1.071 116 A CA -0.533 51.554 52.037 0.085 0.000 0.658 116 A CB 0.842 19.907 19.000 0.109 0.000 1.285 116 A HN 0.632 nan 8.150 nan 0.000 0.427 117 A N 1.181 124.029 122.820 0.048 0.000 2.337 117 A HA 0.904 5.223 4.320 -0.000 0.000 0.329 117 A C -2.769 174.869 177.584 0.090 0.000 1.146 117 A CA -1.821 50.228 52.037 0.020 0.000 0.800 117 A CB 0.704 19.708 19.000 0.007 0.000 1.220 117 A HN 0.592 nan 8.150 nan 0.000 0.472 118 P HA 0.131 nan 4.420 nan 0.000 0.276 118 P C -0.217 177.137 177.300 0.090 0.000 1.235 118 P CA 0.222 63.398 63.100 0.128 0.000 0.772 118 P CB 0.551 32.214 31.700 -0.061 0.000 0.871 119 T N 3.077 117.707 114.554 0.127 0.000 4.475 119 T HA 0.132 4.482 4.350 -0.000 0.000 0.254 119 T C 0.730 175.499 174.700 0.114 0.000 1.160 119 T CA -0.161 62.000 62.100 0.101 0.000 1.091 119 T CB -0.927 68.003 68.868 0.104 0.000 1.377 119 T HN 0.144 nan 8.240 nan 0.000 1.057 120 V N 3.166 123.125 119.914 0.076 0.000 2.763 120 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 120 V C 0.615 176.748 176.094 0.064 0.000 1.059 120 V CA -0.089 62.253 62.300 0.069 0.000 1.138 120 V CB 0.533 32.355 31.823 -0.002 0.000 0.940 120 V HN 0.899 nan 8.190 nan 0.000 0.489 121 S N 4.656 120.409 115.700 0.089 0.000 2.563 121 S HA 0.641 5.111 4.470 -0.000 0.000 0.279 121 S C -1.058 173.519 174.600 -0.037 0.000 1.155 121 S CA -0.710 57.486 58.200 -0.006 0.000 0.928 121 S CB 1.259 64.475 63.200 0.026 0.000 1.107 121 S HN 0.695 nan 8.310 nan 0.000 0.462 122 I N 2.172 122.631 120.570 -0.185 0.000 2.750 122 I HA 0.836 5.006 4.170 -0.000 0.000 0.308 122 I C -1.738 174.156 176.117 -0.372 0.000 1.016 122 I CA -1.327 59.931 61.300 -0.070 0.000 1.098 122 I CB 1.345 39.405 38.000 0.100 0.000 1.279 122 I HN 0.742 nan 8.210 nan 0.000 0.454 123 F N 4.892 124.798 119.950 -0.072 0.000 2.578 123 F HA 0.568 5.095 4.527 -0.000 0.000 0.311 123 F C -2.389 173.256 175.800 -0.259 0.000 1.094 123 F CA -2.052 55.851 58.000 -0.161 0.000 0.923 123 F CB 1.747 40.652 39.000 -0.160 0.000 1.230 123 F HN 0.201 nan 8.300 nan 0.000 0.450 124 P HA 0.335 nan 4.420 nan 0.000 0.298 124 P C -2.789 174.356 177.300 -0.259 0.000 1.314 124 P CA -1.988 60.857 63.100 -0.425 0.000 0.854 124 P CB 1.145 32.501 31.700 -0.574 0.000 1.019 125 P HA -0.074 nan 4.420 nan 0.000 0.257 125 P C 0.574 177.761 177.300 -0.189 0.000 1.153 125 P CA 0.800 63.705 63.100 -0.325 0.000 0.762 125 P CB -0.028 31.337 31.700 -0.558 0.000 0.743 126 S N 1.758 117.381 115.700 -0.129 0.000 2.576 126 S HA 0.014 4.484 4.470 -0.000 0.000 0.272 126 S C 1.619 176.180 174.600 -0.064 0.000 1.352 126 S CA 0.122 58.276 58.200 -0.076 0.000 1.021 126 S CB 0.464 63.628 63.200 -0.061 0.000 0.887 126 S HN 0.533 nan 8.310 nan 0.000 0.542 127 S N 1.176 116.855 115.700 -0.035 0.000 2.370 127 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 127 S C 1.452 176.038 174.600 -0.024 0.000 1.033 127 S CA 1.294 59.482 58.200 -0.020 0.000 1.011 127 S CB -0.989 62.207 63.200 -0.008 0.000 0.852 127 S HN 0.844 nan 8.310 nan 0.000 0.457 128 E N 1.106 121.290 120.200 -0.027 0.000 2.118 128 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 128 E C 2.390 178.969 176.600 -0.035 0.000 0.992 128 E CA 1.328 57.712 56.400 -0.027 0.000 0.804 128 E CB -0.262 29.422 29.700 -0.026 0.000 0.741 128 E HN 0.694 nan 8.360 nan 0.000 0.458 129 Q N 0.632 120.401 119.800 -0.053 0.000 2.079 129 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 129 Q C 2.318 178.282 176.000 -0.061 0.000 0.974 129 Q CA 0.856 56.619 55.803 -0.066 0.000 0.840 129 Q CB 0.071 28.750 28.738 -0.099 0.000 0.898 129 Q HN 0.311 nan 8.270 nan 0.000 0.430 130 L N -0.087 121.101 121.223 -0.058 0.000 2.056 130 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 130 L C 2.489 179.352 176.870 -0.011 0.000 1.078 130 L CA 1.367 56.188 54.840 -0.032 0.000 0.749 130 L CB -0.760 41.296 42.059 -0.004 0.000 0.901 130 L HN 0.245 nan 8.230 nan 0.000 0.433 131 T N -0.098 114.450 114.554 -0.011 0.000 2.597 131 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 131 T C 1.708 176.404 174.700 -0.007 0.000 1.053 131 T CA 2.026 64.123 62.100 -0.005 0.000 1.165 131 T CB -0.434 68.430 68.868 -0.008 0.000 0.863 131 T HN 0.526 nan 8.240 nan 0.000 0.427 132 S N 0.928 116.619 115.700 -0.014 0.000 2.881 132 S HA 0.375 4.845 4.470 -0.000 0.000 0.228 132 S C 1.012 175.605 174.600 -0.013 0.000 0.965 132 S CA 0.068 58.260 58.200 -0.013 0.000 0.998 132 S CB -1.057 62.132 63.200 -0.018 0.000 0.795 132 S HN 0.942 nan 8.310 nan 0.000 0.518 133 G N -0.367 108.427 108.800 -0.009 0.000 3.168 133 G HA2 0.409 4.369 3.960 -0.000 0.000 0.268 133 G HA3 0.409 4.369 3.960 -0.000 0.000 0.268 133 G C 0.172 175.063 174.900 -0.016 0.000 0.800 133 G CA -0.288 44.809 45.100 -0.005 0.000 0.765 133 G HN 1.923 nan 8.290 nan 0.000 0.368 134 G N -0.044 108.744 108.800 -0.019 0.000 2.306 134 G HA2 0.680 4.639 3.960 -0.000 0.000 0.340 134 G HA3 0.680 4.639 3.960 -0.000 0.000 0.340 134 G C -0.441 174.409 174.900 -0.083 0.000 1.630 134 G CA 0.711 45.787 45.100 -0.040 0.000 0.937 134 G HN 2.684 nan 8.290 nan 0.000 0.693 135 A N 0.747 123.497 122.820 -0.116 0.000 2.375 135 A HA 0.958 5.278 4.320 -0.000 0.000 0.295 135 A C 0.034 177.457 177.584 -0.268 0.000 1.066 135 A CA 0.191 52.075 52.037 -0.256 0.000 0.722 135 A CB 1.485 20.271 19.000 -0.355 0.000 1.206 135 A HN 2.285 nan 8.150 nan 0.000 0.435 136 S N 1.442 116.968 115.700 -0.289 0.000 2.605 136 S HA 0.610 5.079 4.470 -0.000 0.000 0.308 136 S C -0.658 173.776 174.600 -0.276 0.000 1.113 136 S CA -0.683 57.364 58.200 -0.255 0.000 1.049 136 S CB 1.247 64.338 63.200 -0.182 0.000 1.001 136 S HN 1.646 nan 8.310 nan 0.000 0.480 137 V N 4.524 124.267 119.914 -0.285 0.000 2.432 137 V HA 0.680 4.800 4.120 -0.000 0.000 0.275 137 V C -0.775 175.313 176.094 -0.012 0.000 1.043 137 V CA -0.237 61.977 62.300 -0.143 0.000 0.925 137 V CB 1.100 32.902 31.823 -0.035 0.000 0.985 137 V HN 0.871 nan 8.190 nan 0.000 0.466 138 V N 6.631 126.584 119.914 0.065 0.000 2.604 138 V HA 0.604 4.724 4.120 -0.000 0.000 0.305 138 V C -0.193 175.948 176.094 0.077 0.000 1.043 138 V CA -0.497 61.819 62.300 0.026 0.000 0.888 138 V CB 1.681 33.357 31.823 -0.246 0.000 0.995 138 V HN 1.153 nan 8.190 nan 0.000 0.429 139 c N 2.894 121.515 118.600 0.035 0.000 2.535 139 c HA 0.828 5.397 4.570 -0.000 0.000 0.319 139 c C -0.917 173.128 174.090 -0.075 0.000 1.171 139 c CA -1.003 55.319 56.329 -0.011 0.000 1.394 139 c CB 0.490 43.001 42.510 0.001 0.000 1.990 139 c HN 0.532 nan 8.230 nan 0.000 0.466 140 F N 2.252 122.323 119.950 0.202 0.000 2.397 140 F HA 0.767 5.294 4.527 -0.000 0.000 0.331 140 F C 0.047 175.904 175.800 0.095 0.000 1.090 140 F CA -1.325 56.759 58.000 0.139 0.000 1.065 140 F CB 1.491 40.594 39.000 0.173 0.000 1.184 140 F HN 0.374 nan 8.300 nan 0.000 0.499 141 L N 4.149 125.559 121.223 0.312 0.000 2.462 141 L HA 0.377 4.717 4.340 -0.000 0.000 0.255 141 L C -0.821 176.268 176.870 0.364 0.000 1.076 141 L CA -0.557 54.388 54.840 0.175 0.000 0.920 141 L CB 0.327 42.359 42.059 -0.045 0.000 1.214 141 L HN 0.402 nan 8.230 nan 0.000 0.472 142 N N 1.990 120.884 118.700 0.324 0.000 2.443 142 N HA 0.392 5.132 4.740 -0.000 0.000 0.295 142 N C -0.210 175.495 175.510 0.324 0.000 1.076 142 N CA -0.720 52.520 53.050 0.316 0.000 0.919 142 N CB 1.255 39.831 38.487 0.150 0.000 1.176 142 N HN 0.362 nan 8.380 nan 0.000 0.487 143 N N -0.419 118.434 118.700 0.256 0.000 2.746 143 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 143 N C -1.218 174.438 175.510 0.243 0.000 1.055 143 N CA 0.604 53.747 53.050 0.155 0.000 0.699 143 N CB -1.778 36.769 38.487 0.101 0.000 0.919 143 N HN 0.507 nan 8.380 nan 0.000 0.548 144 F N -2.015 118.036 119.950 0.167 0.000 2.557 144 F HA 0.870 5.397 4.527 -0.000 0.000 0.336 144 F C -0.168 175.805 175.800 0.288 0.000 1.058 144 F CA -1.598 56.482 58.000 0.134 0.000 0.988 144 F CB 1.205 40.242 39.000 0.062 0.000 1.275 144 F HN 0.033 nan 8.300 nan 0.000 0.488 145 Y N 0.843 121.266 120.300 0.205 0.000 2.424 145 Y HA 0.484 5.034 4.550 -0.000 0.000 0.323 145 Y C -3.019 173.016 175.900 0.225 0.000 1.174 145 Y CA -2.167 56.066 58.100 0.221 0.000 1.060 145 Y CB 2.041 40.573 38.460 0.121 0.000 1.314 145 Y HN 0.432 nan 8.280 nan 0.000 0.439 146 P HA 0.067 nan 4.420 nan 0.000 0.288 146 P C -0.029 177.261 177.300 -0.016 0.000 1.291 146 P CA -0.041 62.704 63.100 -0.592 0.000 0.766 146 P CB 0.667 32.139 31.700 -0.380 0.000 1.242 147 K N -0.442 119.739 120.400 -0.365 0.000 2.400 147 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 147 K C -0.471 176.100 176.600 -0.049 0.000 1.033 147 K CA 1.034 57.036 56.287 -0.476 0.000 1.021 147 K CB -0.694 30.920 32.500 -1.476 0.000 0.808 147 K HN 0.249 nan 8.250 nan 0.000 0.505 148 D N 2.016 122.351 120.400 -0.109 0.000 2.382 148 D HA 0.173 4.813 4.640 -0.000 0.000 0.259 148 D C -0.190 175.981 176.300 -0.214 0.000 1.224 148 D CA 0.410 54.314 54.000 -0.160 0.000 0.894 148 D CB 0.630 41.307 40.800 -0.205 0.000 1.127 148 D HN 0.266 nan 8.370 nan 0.000 0.487 149 I N 1.761 122.294 120.570 -0.062 0.000 2.947 149 I HA 0.185 4.355 4.170 -0.000 0.000 0.301 149 I C -1.831 174.310 176.117 0.039 0.000 1.453 149 I CA -0.812 60.445 61.300 -0.072 0.000 0.984 149 I CB 2.248 40.255 38.000 0.011 0.000 1.333 149 I HN 0.260 nan 8.210 nan 0.000 0.475 150 N N 5.757 124.453 118.700 -0.007 0.000 2.295 150 N HA 0.447 5.187 4.740 -0.000 0.000 0.293 150 N C -1.859 173.644 175.510 -0.012 0.000 1.040 150 N CA -0.523 52.544 53.050 0.028 0.000 0.840 150 N CB 2.658 41.148 38.487 0.004 0.000 1.468 150 N HN 0.348 nan 8.380 nan 0.000 0.478 151 V N 0.943 120.857 119.914 -0.000 0.000 2.628 151 V HA 0.582 4.702 4.120 -0.000 0.000 0.306 151 V C -0.695 175.365 176.094 -0.057 0.000 1.045 151 V CA -0.601 61.652 62.300 -0.078 0.000 0.905 151 V CB 1.629 33.384 31.823 -0.114 0.000 0.997 151 V HN 0.829 nan 8.190 nan 0.000 0.436 152 K N 5.206 125.524 120.400 -0.136 0.000 2.427 152 K HA 0.452 4.772 4.320 -0.000 0.000 0.252 152 K C -1.974 174.534 176.600 -0.153 0.000 0.931 152 K CA -0.658 55.593 56.287 -0.059 0.000 0.793 152 K CB 1.697 34.178 32.500 -0.031 0.000 1.211 152 K HN 0.708 nan 8.250 nan 0.000 0.426 153 W N 2.996 124.291 121.300 -0.008 0.000 2.469 153 W HA 0.412 5.072 4.660 -0.000 0.000 0.320 153 W C -0.268 176.229 176.519 -0.037 0.000 1.086 153 W CA -0.531 56.810 57.345 -0.006 0.000 1.211 153 W CB 1.507 30.979 29.460 0.020 0.000 1.298 153 W HN 0.253 nan 8.180 nan 0.000 0.525 154 K N 5.074 125.577 120.400 0.170 0.000 2.572 154 K HA 0.322 4.642 4.320 -0.000 0.000 0.244 154 K C -0.573 175.984 176.600 -0.071 0.000 0.965 154 K CA -0.705 55.594 56.287 0.020 0.000 0.943 154 K CB 0.984 33.457 32.500 -0.044 0.000 1.154 154 K HN 0.480 nan 8.250 nan 0.000 0.447 155 I N 0.098 120.566 120.570 -0.170 0.000 2.347 155 I HA 0.222 4.392 4.170 -0.000 0.000 0.294 155 I C -0.683 175.138 176.117 -0.494 0.000 1.090 155 I CA -0.198 60.818 61.300 -0.474 0.000 1.314 155 I CB 0.289 37.960 38.000 -0.548 0.000 1.423 155 I HN 0.567 nan 8.210 nan 0.000 0.503 156 D N 5.202 125.326 120.400 -0.460 0.000 2.746 156 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 156 D C 1.105 177.289 176.300 -0.193 0.000 1.129 156 D CA 1.700 55.526 54.000 -0.290 0.000 0.691 156 D CB -1.184 39.466 40.800 -0.249 0.000 1.077 156 D HN 1.312 nan 8.370 nan 0.000 0.432 157 G N -1.015 107.682 108.800 -0.171 0.000 2.221 157 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.265 157 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.265 157 G C 0.264 175.104 174.900 -0.100 0.000 1.041 157 G CA 0.671 45.703 45.100 -0.113 0.000 0.807 157 G HN 0.606 nan 8.290 nan 0.000 0.502 158 S N -0.729 114.899 115.700 -0.120 0.000 2.599 158 S HA 0.555 5.025 4.470 -0.000 0.000 0.287 158 S C -0.028 174.533 174.600 -0.065 0.000 1.105 158 S CA -0.918 57.225 58.200 -0.095 0.000 0.899 158 S CB 1.681 64.806 63.200 -0.124 0.000 1.100 158 S HN 0.451 nan 8.310 nan 0.000 0.482 159 E N 0.680 120.857 120.200 -0.038 0.000 2.442 159 E HA 0.144 4.494 4.350 -0.000 0.000 0.262 159 E C 0.458 177.055 176.600 -0.005 0.000 1.004 159 E CA 0.091 56.486 56.400 -0.008 0.000 0.928 159 E CB 0.528 30.226 29.700 -0.004 0.000 0.937 159 E HN 0.356 nan 8.360 nan 0.000 0.446 160 R N 1.851 122.373 120.500 0.037 0.000 2.712 160 R HA 0.090 4.430 4.340 -0.000 0.000 0.132 160 R C -0.005 176.321 176.300 0.044 0.000 1.923 160 R CA 0.818 56.941 56.100 0.038 0.000 1.539 160 R CB -0.063 30.287 30.300 0.082 0.000 1.362 160 R HN 0.756 nan 8.270 nan 0.000 0.472 161 Q N -0.809 119.038 119.800 0.079 0.000 1.437 161 Q HA -0.418 3.921 4.340 -0.000 0.000 0.341 161 Q C 0.228 176.235 176.000 0.011 0.000 0.937 161 Q CA 1.443 57.283 55.803 0.062 0.000 0.776 161 Q CB -1.499 27.273 28.738 0.057 0.000 3.953 161 Q HN 0.551 nan 8.270 nan 0.000 0.583 162 N N -1.222 117.486 118.700 0.014 0.000 3.600 162 N HA -0.242 4.498 4.740 -0.000 0.000 0.201 162 N C 0.248 175.749 175.510 -0.016 0.000 0.245 162 N CA 3.153 56.203 53.050 0.001 0.000 2.387 162 N CB -1.577 36.910 38.487 -0.001 0.000 1.323 162 N HN 0.855 nan 8.380 nan 0.000 0.383 163 G N 0.086 108.858 108.800 -0.046 0.000 4.403 163 G HA2 0.516 4.476 3.960 -0.000 0.000 0.297 163 G HA3 0.516 4.476 3.960 -0.000 0.000 0.297 163 G C -1.040 173.779 174.900 -0.134 0.000 1.325 163 G CA 0.416 45.472 45.100 -0.072 0.000 1.378 163 G HN 0.520 nan 8.290 nan 0.000 0.595 164 V N 2.112 121.966 119.914 -0.100 0.000 2.483 164 V HA 0.624 4.744 4.120 -0.000 0.000 0.297 164 V C -0.785 175.292 176.094 -0.029 0.000 1.027 164 V CA -0.890 61.335 62.300 -0.126 0.000 0.855 164 V CB 1.477 33.243 31.823 -0.096 0.000 0.995 164 V HN 0.281 nan 8.190 nan 0.000 0.424 165 L N 6.876 128.076 121.223 -0.038 0.000 2.309 165 L HA 0.675 5.015 4.340 -0.000 0.000 0.282 165 L C -0.219 176.642 176.870 -0.014 0.000 1.036 165 L CA -0.530 54.305 54.840 -0.009 0.000 0.806 165 L CB 1.832 43.881 42.059 -0.016 0.000 1.220 165 L HN 0.609 nan 8.230 nan 0.000 0.429 166 N N 1.198 119.867 118.700 -0.052 0.000 2.272 166 N HA 0.436 5.176 4.740 -0.000 0.000 0.305 166 N C -1.306 174.043 175.510 -0.268 0.000 1.103 166 N CA -0.420 52.492 53.050 -0.230 0.000 0.791 166 N CB 2.354 40.591 38.487 -0.417 0.000 1.356 166 N HN 0.380 nan 8.380 nan 0.000 0.486 167 S N 1.244 116.735 115.700 -0.349 0.000 2.736 167 S HA 0.462 4.932 4.470 -0.000 0.000 0.285 167 S C -1.440 173.090 174.600 -0.118 0.000 1.163 167 S CA -0.744 57.385 58.200 -0.118 0.000 1.025 167 S CB 0.534 63.745 63.200 0.018 0.000 1.030 167 S HN 0.386 nan 8.310 nan 0.000 0.486 168 W N 3.136 124.517 121.300 0.136 0.000 2.448 168 W HA 0.404 5.064 4.660 -0.000 0.000 0.339 168 W C 0.940 177.536 176.519 0.129 0.000 1.124 168 W CA -0.677 56.758 57.345 0.150 0.000 1.262 168 W CB 1.647 31.181 29.460 0.124 0.000 1.251 168 W HN 0.734 nan 8.180 nan 0.000 0.597 169 T N -1.603 113.173 114.554 0.371 0.000 2.893 169 T HA 0.318 4.668 4.350 -0.000 0.000 0.279 169 T C -0.207 174.659 174.700 0.277 0.000 0.991 169 T CA -0.662 61.584 62.100 0.244 0.000 0.950 169 T CB 1.710 70.671 68.868 0.155 0.000 1.223 169 T HN 0.169 nan 8.240 nan 0.000 0.585 170 D N 0.212 120.721 120.400 0.183 0.000 2.332 170 D HA 0.199 4.839 4.640 -0.000 0.000 0.252 170 D C -0.006 176.326 176.300 0.054 0.000 1.050 170 D CA -0.400 53.705 54.000 0.175 0.000 0.970 170 D CB 1.164 42.030 40.800 0.109 0.000 1.141 170 D HN 0.670 nan 8.370 nan 0.000 0.485 171 Q N 1.354 121.108 119.800 -0.077 0.000 2.262 171 Q HA -0.082 4.258 4.340 -0.000 0.000 0.298 171 Q C 0.099 175.965 176.000 -0.224 0.000 1.083 171 Q CA 0.302 55.818 55.803 -0.479 0.000 0.962 171 Q CB 0.405 28.893 28.738 -0.416 0.000 1.104 171 Q HN 0.308 nan 8.270 nan 0.000 0.376 172 D N 1.987 122.249 120.400 -0.229 0.000 2.429 172 D HA -0.084 4.556 4.640 -0.000 0.000 0.233 172 D C -0.114 176.129 176.300 -0.095 0.000 1.202 172 D CA 0.398 54.326 54.000 -0.121 0.000 0.879 172 D CB 0.909 41.641 40.800 -0.114 0.000 1.212 172 D HN 0.650 nan 8.370 nan 0.000 0.465 173 S N 1.515 117.183 115.700 -0.054 0.000 2.501 173 S HA -0.022 4.448 4.470 -0.000 0.000 0.220 173 S C 1.189 175.766 174.600 -0.038 0.000 0.997 173 S CA 0.373 58.552 58.200 -0.034 0.000 0.919 173 S CB 0.423 63.616 63.200 -0.012 0.000 0.778 173 S HN 0.357 nan 8.310 nan 0.000 0.523 174 K N 1.454 121.826 120.400 -0.047 0.000 2.274 174 K HA 0.212 4.532 4.320 -0.000 0.000 0.219 174 K C 1.246 177.807 176.600 -0.064 0.000 1.058 174 K CA 0.803 57.063 56.287 -0.045 0.000 0.920 174 K CB -0.366 32.114 32.500 -0.034 0.000 1.124 174 K HN -0.020 nan 8.250 nan 0.000 0.464 175 D N 0.622 120.980 120.400 -0.071 0.000 2.312 175 D HA -0.029 4.611 4.640 -0.000 0.000 0.211 175 D C -0.093 176.128 176.300 -0.132 0.000 0.964 175 D CA 0.694 54.643 54.000 -0.085 0.000 0.877 175 D CB 0.151 40.911 40.800 -0.067 0.000 0.924 175 D HN 0.037 nan 8.370 nan 0.000 0.515 176 S N -0.903 114.704 115.700 -0.155 0.000 3.261 176 S HA -0.169 4.301 4.470 -0.000 0.000 0.287 176 S C 0.680 175.110 174.600 -0.284 0.000 1.281 176 S CA 1.121 59.189 58.200 -0.219 0.000 1.053 176 S CB -1.819 61.245 63.200 -0.226 0.000 1.251 176 S HN 0.613 nan 8.310 nan 0.000 0.659 177 T N -1.008 113.410 114.554 -0.228 0.000 2.862 177 T HA 0.735 5.084 4.350 -0.000 0.000 0.276 177 T C -0.230 174.258 174.700 -0.353 0.000 0.974 177 T CA -0.559 61.432 62.100 -0.183 0.000 0.966 177 T CB 0.896 69.727 68.868 -0.063 0.000 1.072 177 T HN 0.154 nan 8.240 nan 0.000 0.538 178 Y N -0.746 119.404 120.300 -0.251 0.000 2.587 178 Y HA 0.669 5.219 4.550 -0.000 0.000 0.337 178 Y C 0.496 176.091 175.900 -0.508 0.000 1.065 178 Y CA -0.814 57.041 58.100 -0.409 0.000 1.126 178 Y CB 2.518 40.600 38.460 -0.631 0.000 1.279 178 Y HN 0.766 nan 8.280 nan 0.000 0.489 179 S N 1.998 117.715 115.700 0.029 0.000 2.564 179 S HA 0.683 5.153 4.470 -0.000 0.000 0.274 179 S C -1.292 173.554 174.600 0.408 0.000 1.124 179 S CA -0.863 57.497 58.200 0.267 0.000 0.869 179 S CB 1.987 65.275 63.200 0.147 0.000 1.105 179 S HN 0.638 nan 8.310 nan 0.000 0.472 180 M N 1.693 121.568 119.600 0.458 0.000 2.631 180 M HA 0.628 5.108 4.480 -0.000 0.000 0.288 180 M C -1.546 174.855 176.300 0.168 0.000 1.260 180 M CA -0.453 54.954 55.300 0.178 0.000 0.842 180 M CB 2.256 34.874 32.600 0.029 0.000 1.743 180 M HN 0.643 nan 8.290 nan 0.000 0.461 181 S N 1.316 117.040 115.700 0.040 0.000 2.647 181 S HA 0.575 5.045 4.470 -0.000 0.000 0.300 181 S C -1.497 173.113 174.600 0.017 0.000 1.129 181 S CA -0.421 57.887 58.200 0.179 0.000 1.029 181 S CB 1.622 64.971 63.200 0.248 0.000 1.007 181 S HN 0.663 nan 8.310 nan 0.000 0.484 182 S N 3.307 119.051 115.700 0.073 0.000 2.449 182 S HA 0.731 5.200 4.470 -0.000 0.000 0.310 182 S C -0.872 173.880 174.600 0.254 0.000 1.096 182 S CA -0.296 58.000 58.200 0.160 0.000 1.095 182 S CB 1.082 64.412 63.200 0.217 0.000 1.007 182 S HN 0.773 nan 8.310 nan 0.000 0.474 183 T N 4.996 119.633 114.554 0.138 0.000 2.848 183 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 183 T C -1.083 173.469 174.700 -0.246 0.000 0.995 183 T CA -0.442 61.644 62.100 -0.022 0.000 0.970 183 T CB 1.065 69.898 68.868 -0.059 0.000 0.976 183 T HN 0.588 nan 8.240 nan 0.000 0.441 184 L N 4.551 125.456 121.223 -0.531 0.000 2.294 184 L HA 0.579 4.919 4.340 -0.000 0.000 0.283 184 L C -0.065 176.572 176.870 -0.388 0.000 1.015 184 L CA -0.549 53.871 54.840 -0.700 0.000 0.831 184 L CB 0.961 42.208 42.059 -1.354 0.000 1.217 184 L HN 0.779 nan 8.230 nan 0.000 0.420 185 T N 3.204 117.607 114.554 -0.251 0.000 2.749 185 T HA 0.687 5.037 4.350 -0.000 0.000 0.287 185 T C -0.535 174.097 174.700 -0.112 0.000 0.970 185 T CA -0.677 61.324 62.100 -0.164 0.000 0.980 185 T CB 1.207 70.005 68.868 -0.117 0.000 0.924 185 T HN 0.369 nan 8.240 nan 0.000 0.456 186 L N -0.131 121.042 121.223 -0.084 0.000 2.469 186 L HA 0.803 5.143 4.340 -0.000 0.000 0.256 186 L C 0.237 177.110 176.870 0.005 0.000 1.006 186 L CA -1.290 53.541 54.840 -0.013 0.000 0.832 186 L CB 0.575 42.667 42.059 0.055 0.000 1.421 186 L HN 0.760 nan 8.230 nan 0.000 0.410 187 T N -2.350 112.223 114.554 0.032 0.000 2.932 187 T HA 0.127 4.476 4.350 -0.000 0.000 0.312 187 T C 0.976 175.718 174.700 0.070 0.000 1.071 187 T CA -0.306 61.815 62.100 0.035 0.000 1.128 187 T CB 0.557 69.446 68.868 0.035 0.000 0.984 187 T HN 0.784 nan 8.240 nan 0.000 0.549 188 K N 1.130 121.563 120.400 0.055 0.000 2.218 188 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 188 K C 1.355 178.027 176.600 0.118 0.000 1.046 188 K CA 1.488 57.830 56.287 0.092 0.000 0.933 188 K CB -0.390 32.144 32.500 0.055 0.000 0.728 188 K HN 0.694 nan 8.250 nan 0.000 0.454 189 D N 0.423 120.869 120.400 0.077 0.000 2.091 189 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 189 D C 1.808 178.144 176.300 0.060 0.000 0.980 189 D CA 0.675 54.707 54.000 0.052 0.000 0.831 189 D CB 0.070 40.886 40.800 0.028 0.000 0.987 189 D HN 0.191 nan 8.370 nan 0.000 0.460 190 E N 0.394 120.649 120.200 0.091 0.000 2.058 190 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 190 E C 2.093 178.827 176.600 0.224 0.000 0.997 190 E CA 0.734 57.209 56.400 0.125 0.000 0.801 190 E CB -0.409 29.388 29.700 0.162 0.000 0.746 190 E HN 0.359 nan 8.360 nan 0.000 0.450 191 Y N 2.235 122.621 120.300 0.143 0.000 2.070 191 Y HA -0.212 4.338 4.550 -0.000 0.000 0.280 191 Y C 2.161 178.178 175.900 0.194 0.000 1.148 191 Y CA 1.855 60.082 58.100 0.212 0.000 1.125 191 Y CB -0.254 38.241 38.460 0.059 0.000 0.975 191 Y HN -0.024 nan 8.280 nan 0.000 0.492 192 E N 0.504 120.722 120.200 0.030 0.000 2.147 192 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 192 E C 2.255 178.788 176.600 -0.111 0.000 1.005 192 E CA 1.434 57.785 56.400 -0.080 0.000 0.810 192 E CB -0.462 29.242 29.700 0.006 0.000 0.736 192 E HN 0.520 nan 8.360 nan 0.000 0.460 193 R N 0.272 120.699 120.500 -0.122 0.000 2.151 193 R HA -0.106 4.234 4.340 -0.000 0.000 0.220 193 R C 1.357 177.518 176.300 -0.231 0.000 1.120 193 R CA 1.040 57.000 56.100 -0.234 0.000 0.882 193 R CB -0.261 29.785 30.300 -0.423 0.000 0.806 193 R HN 0.237 nan 8.270 nan 0.000 0.440 194 H N -0.619 118.425 119.070 -0.043 0.000 2.765 194 H HA -0.039 4.517 4.556 -0.000 0.000 0.385 194 H C 0.433 175.712 175.328 -0.082 0.000 1.562 194 H CA 1.338 57.315 56.048 -0.119 0.000 1.473 194 H CB 0.208 29.809 29.762 -0.269 0.000 1.536 194 H HN 0.629 nan 8.280 nan 0.000 0.610 195 N N -2.019 116.691 118.700 0.017 0.000 1.899 195 N HA 0.080 4.820 4.740 -0.000 0.000 0.223 195 N C 0.125 175.644 175.510 0.015 0.000 1.411 195 N CA -0.012 53.085 53.050 0.077 0.000 0.737 195 N CB 0.570 39.080 38.487 0.038 0.000 1.100 195 N HN 0.495 nan 8.380 nan 0.000 0.527 196 G N 1.013 109.690 108.800 -0.205 0.000 3.302 196 G HA2 0.394 4.354 3.960 -0.000 0.000 0.338 196 G HA3 0.394 4.354 3.960 -0.000 0.000 0.338 196 G C -1.542 173.101 174.900 -0.427 0.000 1.405 196 G CA -0.191 44.756 45.100 -0.255 0.000 1.090 196 G HN 0.132 nan 8.290 nan 0.000 0.482 197 Y N 0.974 120.956 120.300 -0.529 0.000 2.308 197 Y HA 0.533 5.083 4.550 -0.000 0.000 0.329 197 Y C 0.816 176.535 175.900 -0.303 0.000 1.111 197 Y CA -0.392 57.490 58.100 -0.363 0.000 1.179 197 Y CB 2.117 40.383 38.460 -0.324 0.000 1.201 197 Y HN 0.212 nan 8.280 nan 0.000 0.483 198 T N 2.684 117.251 114.554 0.023 0.000 2.847 198 T HA 0.192 4.542 4.350 -0.000 0.000 0.291 198 T C -1.112 173.463 174.700 -0.209 0.000 0.998 198 T CA -0.588 61.468 62.100 -0.074 0.000 0.967 198 T CB 0.465 69.275 68.868 -0.097 0.000 0.954 198 T HN 0.794 nan 8.240 nan 0.000 0.441 199 c N 4.959 123.320 118.600 -0.399 0.000 2.200 199 c HA 0.513 5.083 4.570 -0.000 0.000 0.328 199 c C 0.404 174.213 174.090 -0.469 0.000 1.148 199 c CA -0.522 55.306 56.329 -0.836 0.000 1.624 199 c CB -1.483 40.540 42.510 -0.813 0.000 2.167 199 c HN 0.964 nan 8.230 nan 0.000 0.484 200 E N 4.162 124.108 120.200 -0.424 0.000 2.151 200 E HA 0.643 4.993 4.350 -0.000 0.000 0.275 200 E C -0.750 175.720 176.600 -0.216 0.000 0.936 200 E CA -0.312 55.941 56.400 -0.246 0.000 0.777 200 E CB 1.437 31.036 29.700 -0.168 0.000 1.108 200 E HN 0.861 nan 8.360 nan 0.000 0.401 201 A N 3.845 126.567 122.820 -0.163 0.000 2.363 201 A HA 0.388 4.708 4.320 -0.000 0.000 0.296 201 A C -0.690 176.844 177.584 -0.083 0.000 1.237 201 A CA -0.650 51.306 52.037 -0.134 0.000 0.773 201 A CB 1.417 20.320 19.000 -0.162 0.000 1.153 201 A HN 0.530 nan 8.150 nan 0.000 0.473 202 T N 3.352 117.870 114.554 -0.061 0.000 2.929 202 T HA 0.265 4.615 4.350 -0.000 0.000 0.331 202 T C 0.535 175.229 174.700 -0.010 0.000 1.120 202 T CA -0.110 61.973 62.100 -0.027 0.000 0.973 202 T CB -0.079 68.770 68.868 -0.032 0.000 1.036 202 T HN 0.754 nan 8.240 nan 0.000 0.502 203 H N 3.250 122.282 119.070 -0.063 0.000 3.441 203 H HA 0.425 4.981 4.556 -0.000 0.000 0.214 203 H C 0.212 175.533 175.328 -0.012 0.000 1.455 203 H CA 0.115 56.138 56.048 -0.041 0.000 1.762 203 H CB 0.624 30.359 29.762 -0.045 0.000 1.361 203 H HN 0.192 nan 8.280 nan 0.000 0.736 204 K N 1.032 121.670 120.400 0.396 0.000 3.513 204 K HA 0.153 4.473 4.320 -0.000 0.000 0.164 204 K C -1.329 175.382 176.600 0.185 0.000 1.041 204 K CA -0.063 56.355 56.287 0.218 0.000 0.761 204 K CB 0.560 33.154 32.500 0.156 0.000 0.811 204 K HN 0.341 nan 8.250 nan 0.000 0.510 205 T N 0.432 115.058 114.554 0.121 0.000 3.155 205 T HA 0.209 4.559 4.350 -0.000 0.000 0.384 205 T C 0.285 175.011 174.700 0.043 0.000 1.351 205 T CA -0.227 61.911 62.100 0.063 0.000 1.198 205 T CB 0.632 69.512 68.868 0.020 0.000 1.106 205 T HN 0.255 nan 8.240 nan 0.000 0.564 206 S N 1.060 116.785 115.700 0.040 0.000 3.315 206 S HA -0.201 4.269 4.470 -0.000 0.000 0.283 206 S C 1.086 175.700 174.600 0.023 0.000 1.279 206 S CA 0.772 58.988 58.200 0.028 0.000 0.984 206 S CB -2.195 61.017 63.200 0.021 0.000 1.184 206 S HN 1.006 nan 8.310 nan 0.000 0.653 207 T N 0.084 114.655 114.554 0.030 0.000 3.978 207 T HA -0.246 4.104 4.350 -0.000 0.000 0.339 207 T C 0.257 174.964 174.700 0.012 0.000 0.764 207 T CA 1.261 63.373 62.100 0.021 0.000 1.874 207 T CB -1.814 67.063 68.868 0.015 0.000 1.901 207 T HN 1.476 nan 8.240 nan 0.000 0.814 208 S N -0.182 115.525 115.700 0.012 0.000 2.665 208 S HA 0.522 4.992 4.470 -0.000 0.000 0.230 208 S C -2.394 172.203 174.600 -0.004 0.000 1.326 208 S CA -1.589 56.613 58.200 0.002 0.000 1.055 208 S CB 0.732 63.933 63.200 0.002 0.000 1.178 208 S HN 0.058 nan 8.310 nan 0.000 0.489 209 P HA -0.056 nan 4.420 nan 0.000 0.255 209 P C -0.350 176.930 177.300 -0.034 0.000 1.141 209 P CA 0.481 63.566 63.100 -0.025 0.000 0.767 209 P CB -0.029 31.652 31.700 -0.032 0.000 0.726 210 I N 3.879 124.425 120.570 -0.040 0.000 2.501 210 I HA 0.006 4.176 4.170 -0.000 0.000 0.305 210 I C 0.818 176.892 176.117 -0.071 0.000 1.197 210 I CA -0.201 61.071 61.300 -0.047 0.000 1.793 210 I CB -0.190 37.782 38.000 -0.047 0.000 1.521 210 I HN 0.134 nan 8.210 nan 0.000 0.843 211 V N 6.133 126.007 119.914 -0.066 0.000 2.488 211 V HA 0.277 4.396 4.120 -0.000 0.000 0.277 211 V C -0.071 175.979 176.094 -0.073 0.000 1.046 211 V CA 0.010 62.259 62.300 -0.084 0.000 0.986 211 V CB 1.365 33.146 31.823 -0.071 0.000 0.989 211 V HN 0.527 nan 8.190 nan 0.000 0.475 212 K N 4.453 124.797 120.400 -0.094 0.000 2.397 212 K HA 0.777 5.096 4.320 -0.000 0.000 0.253 212 K C -0.741 175.833 176.600 -0.044 0.000 0.932 212 K CA -0.249 56.002 56.287 -0.060 0.000 0.795 212 K CB 2.208 34.671 32.500 -0.061 0.000 1.159 212 K HN 0.842 nan 8.250 nan 0.000 0.424 213 S N 1.656 117.363 115.700 0.012 0.000 2.880 213 S HA 0.808 5.278 4.470 -0.000 0.000 0.308 213 S C -1.500 173.206 174.600 0.177 0.000 1.195 213 S CA -0.630 57.587 58.200 0.028 0.000 0.866 213 S CB 0.630 63.788 63.200 -0.069 0.000 1.254 213 S HN 0.586 nan 8.310 nan 0.000 0.571 214 F N -0.267 119.735 119.950 0.087 0.000 3.122 214 F HA 0.799 5.326 4.527 -0.000 0.000 0.325 214 F C -1.343 174.530 175.800 0.122 0.000 1.162 214 F CA -0.872 57.179 58.000 0.084 0.000 0.876 214 F CB 0.634 39.683 39.000 0.082 0.000 1.429 214 F HN 0.650 nan 8.300 nan 0.000 0.484 215 N N 0.000 118.988 118.700 0.481 0.000 1.763 215 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 215 N CA 0.000 53.234 53.050 0.307 0.000 0.885 215 N CB 0.000 38.575 38.487 0.146 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667