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 2iqa_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILKPSQTLSL TcSLSGFSLR TSGMGWIRQP SGKGLEWLAH DATA SEQUENCE IWWDDDKNYN PSLKSQLTIS KDTSRNQVFL KVDTADTATY YcVRRAHNXF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVCGG TXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSGLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 1 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 2 V N 2.969 122.845 119.914 -0.063 0.000 2.397 2 V HA 0.813 4.933 4.120 -0.000 0.000 0.262 2 V C 0.175 176.256 176.094 -0.022 0.000 1.047 2 V CA 1.283 63.529 62.300 -0.090 0.000 1.003 2 V CB 0.384 31.961 31.823 -0.410 0.000 1.037 2 V HN 1.597 nan 8.190 nan 0.000 0.480 3 T N 4.908 119.505 114.554 0.072 0.000 2.907 3 T HA 0.802 5.152 4.350 -0.000 0.000 0.292 3 T C -0.986 173.775 174.700 0.101 0.000 1.043 3 T CA -0.880 61.271 62.100 0.085 0.000 1.003 3 T CB 1.768 70.668 68.868 0.054 0.000 1.084 3 T HN 0.572 nan 8.240 nan 0.000 0.483 4 L N 1.595 122.871 121.223 0.090 0.000 2.410 4 L HA 0.623 4.963 4.340 -0.000 0.000 0.270 4 L C -0.283 176.606 176.870 0.031 0.000 0.983 4 L CA -0.668 54.198 54.840 0.044 0.000 0.822 4 L CB 2.259 44.333 42.059 0.024 0.000 1.285 4 L HN 0.681 nan 8.230 nan 0.000 0.409 5 K N 2.363 122.765 120.400 0.003 0.000 2.502 5 K HA 0.522 4.842 4.320 -0.000 0.000 0.254 5 K C -1.095 175.529 176.600 0.042 0.000 0.947 5 K CA -0.798 55.506 56.287 0.029 0.000 0.834 5 K CB 2.000 34.514 32.500 0.024 0.000 1.112 5 K HN 0.411 nan 8.250 nan 0.000 0.427 6 E N 1.270 121.521 120.200 0.086 0.000 2.283 6 E HA 0.270 4.620 4.350 -0.000 0.000 0.278 6 E C -0.613 176.069 176.600 0.137 0.000 1.027 6 E CA -0.351 56.154 56.400 0.175 0.000 0.843 6 E CB 1.327 31.177 29.700 0.251 0.000 1.062 6 E HN 0.533 nan 8.360 nan 0.000 0.401 7 S N 0.781 116.570 115.700 0.148 0.000 2.541 7 S HA 0.928 5.398 4.470 -0.000 0.000 0.271 7 S C -0.150 174.492 174.600 0.069 0.000 1.133 7 S CA -0.413 57.840 58.200 0.089 0.000 0.876 7 S CB 1.964 65.208 63.200 0.073 0.000 1.105 7 S HN 0.853 nan 8.310 nan 0.000 0.470 8 G N 1.462 110.280 108.800 0.030 0.000 2.352 8 G HA2 0.421 4.381 3.960 -0.000 0.000 0.302 8 G HA3 0.421 4.381 3.960 -0.000 0.000 0.302 8 G C -2.508 172.378 174.900 -0.023 0.000 1.370 8 G CA -0.289 44.809 45.100 -0.004 0.000 0.918 8 G HN 0.607 nan 8.290 nan 0.000 0.610 9 P HA -0.127 nan 4.420 nan 0.000 0.224 9 P C 1.881 179.166 177.300 -0.024 0.000 1.153 9 P CA 4.208 67.290 63.100 -0.031 0.000 0.947 9 P CB -0.080 31.594 31.700 -0.043 0.000 0.790 10 G N -2.304 106.475 108.800 -0.034 0.000 2.336 10 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.233 10 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.233 10 G C 0.216 175.115 174.900 -0.001 0.000 1.053 10 G CA 0.182 45.270 45.100 -0.019 0.000 0.625 10 G HN 0.428 nan 8.290 nan 0.000 0.511 11 I N 0.499 121.077 120.570 0.013 0.000 2.569 11 I HA 0.693 4.863 4.170 -0.000 0.000 0.290 11 I C -0.517 175.632 176.117 0.053 0.000 1.088 11 I CA -0.910 60.427 61.300 0.062 0.000 1.047 11 I CB 1.974 40.033 38.000 0.098 0.000 1.237 11 I HN 0.073 nan 8.210 nan 0.000 0.421 12 L N 5.057 126.319 121.223 0.066 0.000 2.403 12 L HA 0.549 4.889 4.340 -0.000 0.000 0.253 12 L C -0.706 176.193 176.870 0.048 0.000 1.045 12 L CA -0.645 54.216 54.840 0.034 0.000 0.845 12 L CB 2.129 44.184 42.059 -0.006 0.000 1.447 12 L HN 0.407 nan 8.230 nan 0.000 0.411 13 K N 0.822 121.233 120.400 0.019 0.000 2.118 13 K HA 0.547 4.867 4.320 -0.000 0.000 0.254 13 K C -2.516 174.082 176.600 -0.004 0.000 0.961 13 K CA -1.720 54.570 56.287 0.006 0.000 0.876 13 K CB 1.168 33.664 32.500 -0.007 0.000 1.077 13 K HN 0.202 nan 8.250 nan 0.000 0.440 14 P HA -0.162 nan 4.420 nan 0.000 0.264 14 P C 0.056 177.346 177.300 -0.017 0.000 1.179 14 P CA 0.930 64.023 63.100 -0.012 0.000 0.763 14 P CB 0.567 32.257 31.700 -0.017 0.000 0.806 15 S N -0.305 115.384 115.700 -0.018 0.000 2.596 15 S HA -0.237 4.233 4.470 -0.000 0.000 0.260 15 S C 0.363 174.947 174.600 -0.027 0.000 1.282 15 S CA 0.897 59.084 58.200 -0.022 0.000 1.357 15 S CB -2.080 61.108 63.200 -0.021 0.000 1.674 15 S HN 0.574 nan 8.310 nan 0.000 0.641 16 Q N 1.072 120.856 119.800 -0.027 0.000 2.308 16 Q HA 0.546 4.886 4.340 -0.000 0.000 0.207 16 Q C -0.320 175.652 176.000 -0.046 0.000 1.035 16 Q CA 0.175 55.958 55.803 -0.034 0.000 1.008 16 Q CB 0.514 29.235 28.738 -0.029 0.000 1.168 16 Q HN 0.448 nan 8.270 nan 0.000 0.565 17 T N 1.772 116.292 114.554 -0.056 0.000 2.758 17 T HA 0.282 4.632 4.350 -0.000 0.000 0.285 17 T C -0.694 173.947 174.700 -0.099 0.000 0.981 17 T CA -0.609 61.446 62.100 -0.075 0.000 0.965 17 T CB 0.464 69.288 68.868 -0.073 0.000 0.927 17 T HN 0.223 nan 8.240 nan 0.000 0.448 18 L N 3.911 125.055 121.223 -0.131 0.000 2.361 18 L HA 0.503 4.842 4.340 -0.000 0.000 0.278 18 L C -0.216 176.525 176.870 -0.214 0.000 1.113 18 L CA 0.378 55.101 54.840 -0.195 0.000 0.849 18 L CB 0.385 42.277 42.059 -0.279 0.000 1.155 18 L HN 0.520 nan 8.230 nan 0.000 0.452 19 S N 6.259 121.844 115.700 -0.192 0.000 2.605 19 S HA 0.719 5.188 4.470 -0.000 0.000 0.308 19 S C -0.698 173.803 174.600 -0.165 0.000 1.113 19 S CA -0.513 57.587 58.200 -0.166 0.000 1.049 19 S CB 0.972 64.110 63.200 -0.103 0.000 1.001 19 S HN 0.568 nan 8.310 nan 0.000 0.480 20 L N 2.384 123.478 121.223 -0.216 0.000 2.381 20 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 20 L C -0.270 176.642 176.870 0.070 0.000 0.997 20 L CA -0.629 54.116 54.840 -0.159 0.000 0.818 20 L CB 2.466 44.267 42.059 -0.432 0.000 1.310 20 L HN 0.460 nan 8.230 nan 0.000 0.416 21 T N 0.520 115.206 114.554 0.220 0.000 2.823 21 T HA 0.256 4.605 4.350 -0.000 0.000 0.279 21 T C -0.894 173.964 174.700 0.264 0.000 0.998 21 T CA -0.325 61.929 62.100 0.256 0.000 0.994 21 T CB 1.511 70.536 68.868 0.261 0.000 0.960 21 T HN 0.578 nan 8.240 nan 0.000 0.448 22 c N 3.756 122.436 118.600 0.133 0.000 2.271 22 c HA 0.635 5.204 4.570 -0.000 0.000 0.323 22 c C 0.359 174.366 174.090 -0.138 0.000 1.245 22 c CA -0.443 55.868 56.329 -0.029 0.000 1.548 22 c CB -1.125 41.231 42.510 -0.257 0.000 2.214 22 c HN 0.880 nan 8.230 nan 0.000 0.477 23 S N 6.078 121.728 115.700 -0.084 0.000 2.475 23 S HA 0.638 5.108 4.470 -0.000 0.000 0.281 23 S C -0.476 174.053 174.600 -0.117 0.000 1.198 23 S CA -0.326 57.813 58.200 -0.101 0.000 1.063 23 S CB 0.593 63.764 63.200 -0.048 0.000 0.972 23 S HN 0.701 nan 8.310 nan 0.000 0.486 24 L N 2.925 124.035 121.223 -0.190 0.000 2.334 24 L HA 0.781 5.121 4.340 -0.000 0.000 0.276 24 L C 0.115 176.803 176.870 -0.304 0.000 1.014 24 L CA -0.563 54.109 54.840 -0.279 0.000 0.815 24 L CB 1.820 43.543 42.059 -0.561 0.000 1.268 24 L HN 0.711 nan 8.230 nan 0.000 0.428 25 S N -0.213 115.342 115.700 -0.242 0.000 2.556 25 S HA 0.789 5.259 4.470 -0.000 0.000 0.271 25 S C 0.208 174.751 174.600 -0.095 0.000 1.135 25 S CA 0.042 58.130 58.200 -0.187 0.000 0.858 25 S CB 2.008 65.153 63.200 -0.092 0.000 1.114 25 S HN 1.190 nan 8.310 nan 0.000 0.468 26 G N 0.465 109.224 108.800 -0.068 0.000 2.175 26 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.244 26 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.244 26 G C -0.149 174.831 174.900 0.133 0.000 0.982 26 G CA 0.517 45.633 45.100 0.026 0.000 0.641 26 G HN 2.132 nan 8.290 nan 0.000 0.527 27 F N -1.481 118.418 119.950 -0.086 0.000 2.807 27 F HA 0.789 5.316 4.527 -0.000 0.000 0.316 27 F C -0.761 175.011 175.800 -0.046 0.000 1.162 27 F CA -0.781 57.175 58.000 -0.073 0.000 0.910 27 F CB 1.035 39.975 39.000 -0.100 0.000 1.314 27 F HN 0.439 nan 8.300 nan 0.000 0.454 28 S N 1.711 117.446 115.700 0.058 0.000 2.473 28 S HA 0.455 4.925 4.470 -0.000 0.000 0.307 28 S C 0.124 174.803 174.600 0.132 0.000 1.094 28 S CA -0.790 57.385 58.200 -0.041 0.000 1.070 28 S CB 1.452 64.662 63.200 0.016 0.000 1.019 28 S HN 0.921 nan 8.310 nan 0.000 0.480 29 L N 4.958 126.206 121.223 0.042 0.000 2.551 29 L HA 0.108 4.448 4.340 -0.000 0.000 0.228 29 L C 2.199 179.202 176.870 0.222 0.000 1.153 29 L CA 0.613 55.562 54.840 0.182 0.000 0.851 29 L CB -0.156 41.958 42.059 0.093 0.000 0.959 29 L HN 0.731 nan 8.230 nan 0.000 0.451 30 R N -0.894 119.701 120.500 0.158 0.000 2.148 30 R HA -0.020 4.320 4.340 -0.000 0.000 0.223 30 R C 0.540 176.948 176.300 0.181 0.000 1.088 30 R CA 0.419 56.627 56.100 0.180 0.000 0.985 30 R CB -0.297 30.067 30.300 0.107 0.000 0.880 30 R HN 0.251 nan 8.270 nan 0.000 0.451 31 T N 1.311 115.941 114.554 0.126 0.000 2.871 31 T HA -0.041 4.309 4.350 -0.000 0.000 0.296 31 T C 0.253 174.870 174.700 -0.139 0.000 0.998 31 T CA 0.226 62.340 62.100 0.023 0.000 1.162 31 T CB 1.096 69.992 68.868 0.046 0.000 0.947 31 T HN 0.038 nan 8.240 nan 0.000 0.536 32 S N 2.396 117.872 115.700 -0.373 0.000 2.531 32 S HA 0.413 4.883 4.470 -0.000 0.000 0.279 32 S C 0.745 174.972 174.600 -0.622 0.000 1.305 32 S CA -0.681 56.947 58.200 -0.954 0.000 1.058 32 S CB 0.110 62.876 63.200 -0.724 0.000 0.899 32 S HN 0.885 nan 8.310 nan 0.000 0.493 33 G N 5.047 113.437 108.800 -0.683 0.000 3.428 33 G HA2 0.453 4.413 3.960 -0.000 0.000 0.344 33 G HA3 0.453 4.413 3.960 -0.000 0.000 0.344 33 G C -0.311 174.621 174.900 0.052 0.000 1.256 33 G CA -0.595 43.863 45.100 -1.070 0.000 1.209 33 G HN 0.675 nan 8.290 nan 0.000 0.470 34 M N 2.085 121.818 119.600 0.221 0.000 2.103 34 M HA 0.720 5.200 4.480 -0.000 0.000 0.291 34 M C 0.757 177.409 176.300 0.586 0.000 1.216 34 M CA 0.482 56.001 55.300 0.365 0.000 1.132 34 M CB 0.898 33.679 32.600 0.302 0.000 1.396 34 M HN 0.584 nan 8.290 nan 0.000 0.479 35 G N -0.196 108.265 108.800 -0.565 0.000 2.325 35 G HA2 0.422 4.382 3.960 -0.000 0.000 0.295 35 G HA3 0.422 4.382 3.960 -0.000 0.000 0.295 35 G C -2.499 172.090 174.900 -0.517 0.000 1.274 35 G CA -0.947 43.954 45.100 -0.332 0.000 0.857 35 G HN 0.708 nan 8.290 nan 0.000 0.499 36 W N -0.451 120.748 121.300 -0.168 0.000 2.998 36 W HA 0.785 5.445 4.660 -0.000 0.000 0.335 36 W C -0.404 176.009 176.519 -0.176 0.000 1.110 36 W CA -0.629 56.639 57.345 -0.128 0.000 1.230 36 W CB 2.120 31.539 29.460 -0.068 0.000 1.405 36 W HN 0.382 nan 8.180 nan 0.000 0.493 37 I N 3.425 124.093 120.570 0.162 0.000 2.647 37 I HA 0.555 4.724 4.170 -0.000 0.000 0.295 37 I C -0.207 176.047 176.117 0.229 0.000 1.078 37 I CA -1.387 59.998 61.300 0.141 0.000 1.048 37 I CB 2.171 40.202 38.000 0.051 0.000 1.239 37 I HN 0.450 nan 8.210 nan 0.000 0.421 38 R N 4.326 124.875 120.500 0.081 0.000 2.854 38 R HA 0.700 5.040 4.340 -0.000 0.000 0.271 38 R C -1.285 175.012 176.300 -0.004 0.000 0.996 38 R CA -0.899 55.115 56.100 -0.144 0.000 0.961 38 R CB 2.166 32.064 30.300 -0.670 0.000 1.182 38 R HN 0.617 nan 8.270 nan 0.000 0.479 39 Q N 2.120 121.891 119.800 -0.048 0.000 2.337 39 Q HA 0.395 4.735 4.340 -0.000 0.000 0.260 39 Q C -2.612 173.374 176.000 -0.023 0.000 0.982 39 Q CA -2.176 53.654 55.803 0.045 0.000 0.734 39 Q CB 2.550 31.410 28.738 0.204 0.000 1.272 39 Q HN 0.452 nan 8.270 nan 0.000 0.461 40 P HA -0.033 nan 4.420 nan 0.000 0.269 40 P C -0.614 176.707 177.300 0.035 0.000 1.209 40 P CA 0.010 63.116 63.100 0.010 0.000 0.776 40 P CB 0.980 32.694 31.700 0.023 0.000 0.876 41 S N 2.197 117.925 115.700 0.046 0.000 2.546 41 S HA 0.266 4.736 4.470 -0.000 0.000 0.290 41 S C 1.517 176.150 174.600 0.055 0.000 1.290 41 S CA 0.905 59.137 58.200 0.054 0.000 1.069 41 S CB -1.304 61.937 63.200 0.069 0.000 0.846 41 S HN 0.890 nan 8.310 nan 0.000 0.495 42 G N 3.887 112.718 108.800 0.052 0.000 2.187 42 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.261 42 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.261 42 G C 0.075 175.002 174.900 0.044 0.000 1.000 42 G CA 0.980 46.108 45.100 0.048 0.000 0.718 42 G HN 0.716 nan 8.290 nan 0.000 0.519 43 K N -0.682 119.745 120.400 0.046 0.000 2.331 43 K HA 0.645 4.965 4.320 -0.000 0.000 0.238 43 K C 1.135 177.765 176.600 0.050 0.000 1.058 43 K CA -0.538 55.776 56.287 0.045 0.000 0.871 43 K CB 1.330 33.856 32.500 0.043 0.000 1.292 43 K HN 0.177 nan 8.250 nan 0.000 0.470 44 G N 0.334 109.166 108.800 0.052 0.000 2.489 44 G HA2 0.370 4.330 3.960 -0.000 0.000 0.271 44 G HA3 0.370 4.330 3.960 -0.000 0.000 0.271 44 G C -0.602 174.347 174.900 0.083 0.000 1.427 44 G CA -0.629 44.508 45.100 0.062 0.000 1.057 44 G HN 0.304 nan 8.290 nan 0.000 0.532 45 L N -0.287 120.998 121.223 0.103 0.000 2.322 45 L HA 0.489 4.829 4.340 -0.000 0.000 0.281 45 L C -0.098 176.866 176.870 0.157 0.000 1.014 45 L CA -0.418 54.509 54.840 0.145 0.000 0.815 45 L CB 1.994 44.158 42.059 0.176 0.000 1.247 45 L HN 0.582 nan 8.230 nan 0.000 0.421 46 E N 2.551 122.846 120.200 0.158 0.000 2.216 46 E HA 0.156 4.506 4.350 -0.000 0.000 0.260 46 E C -1.563 175.171 176.600 0.223 0.000 0.880 46 E CA -0.774 55.731 56.400 0.175 0.000 0.765 46 E CB 1.359 31.125 29.700 0.110 0.000 1.174 46 E HN 0.505 nan 8.360 nan 0.000 0.417 47 W N 6.415 127.771 121.300 0.094 0.000 2.238 47 W HA 0.226 4.886 4.660 -0.000 0.000 0.321 47 W C -0.481 176.114 176.519 0.127 0.000 1.293 47 W CA -0.124 57.279 57.345 0.097 0.000 1.204 47 W CB 0.631 30.159 29.460 0.113 0.000 1.167 47 W HN 0.664 nan 8.180 nan 0.000 0.553 48 L N 4.225 125.046 121.223 -0.671 0.000 2.515 48 L HA 0.563 4.902 4.340 -0.000 0.000 0.202 48 L C 0.805 177.093 176.870 -0.970 0.000 1.056 48 L CA 0.337 54.849 54.840 -0.545 0.000 0.847 48 L CB -0.505 41.454 42.059 -0.167 0.000 1.131 48 L HN 0.550 nan 8.230 nan 0.000 0.484 49 A N -1.524 120.603 122.820 -1.155 0.000 2.544 49 A HA 0.654 4.974 4.320 -0.000 0.000 0.291 49 A C -1.960 175.458 177.584 -0.277 0.000 1.055 49 A CA -0.355 51.247 52.037 -0.726 0.000 0.651 49 A CB 1.181 20.037 19.000 -0.240 0.000 1.296 49 A HN 0.216 nan 8.150 nan 0.000 0.431 50 H N -0.900 118.065 119.070 -0.175 0.000 3.038 50 H HA 0.763 5.319 4.556 -0.000 0.000 0.362 50 H C -1.622 173.518 175.328 -0.314 0.000 1.167 50 H CA -0.194 55.762 56.048 -0.153 0.000 1.197 50 H CB 1.473 31.245 29.762 0.017 0.000 1.840 50 H HN 0.867 nan 8.280 nan 0.000 0.540 51 I N 3.382 123.557 120.570 -0.657 0.000 2.689 51 I HA 0.428 4.598 4.170 -0.000 0.000 0.299 51 I C -1.364 174.439 176.117 -0.523 0.000 1.059 51 I CA -0.620 60.432 61.300 -0.413 0.000 1.055 51 I CB 1.266 39.157 38.000 -0.182 0.000 1.243 51 I HN 0.608 nan 8.210 nan 0.000 0.425 52 W N 4.850 126.159 121.300 0.016 0.000 2.655 52 W HA 0.331 4.991 4.660 -0.000 0.000 0.358 52 W C 0.411 176.975 176.519 0.074 0.000 1.100 52 W CA -0.472 56.946 57.345 0.120 0.000 1.195 52 W CB 0.660 30.154 29.460 0.056 0.000 1.403 52 W HN 0.700 nan 8.180 nan 0.000 0.589 53 W N 1.219 122.731 121.300 0.354 0.000 2.313 53 W HA -0.278 4.382 4.660 -0.000 0.000 0.293 53 W C 1.290 177.912 176.519 0.172 0.000 1.216 53 W CA 1.991 59.464 57.345 0.213 0.000 1.223 53 W CB -0.447 29.131 29.460 0.196 0.000 1.138 53 W HN 0.293 nan 8.180 nan 0.000 0.535 54 D N -0.478 119.335 120.400 -0.978 0.000 2.340 54 D HA -0.033 4.607 4.640 -0.000 0.000 0.217 54 D C 0.462 176.561 176.300 -0.335 0.000 1.081 54 D CA 0.804 54.292 54.000 -0.854 0.000 0.842 54 D CB -0.822 39.222 40.800 -1.260 0.000 0.934 54 D HN 0.277 nan 8.370 nan 0.000 0.511 55 D N -0.177 120.128 120.400 -0.158 0.000 3.090 55 D HA -0.185 4.455 4.640 -0.000 0.000 0.215 55 D C -0.651 175.646 176.300 -0.005 0.000 1.140 55 D CA 0.791 54.769 54.000 -0.036 0.000 0.937 55 D CB -1.067 39.721 40.800 -0.020 0.000 1.108 55 D HN 0.378 nan 8.370 nan 0.000 0.420 56 D N 0.454 120.849 120.400 -0.007 0.000 2.362 56 D HA 0.382 5.022 4.640 -0.000 0.000 0.242 56 D C -0.031 176.426 176.300 0.262 0.000 1.132 56 D CA 0.509 54.566 54.000 0.096 0.000 0.907 56 D CB 0.541 41.347 40.800 0.011 0.000 1.195 56 D HN 0.203 nan 8.370 nan 0.000 0.429 57 K N 2.199 122.713 120.400 0.191 0.000 2.498 57 K HA 0.435 4.755 4.320 -0.000 0.000 0.254 57 K C -0.966 175.647 176.600 0.022 0.000 0.933 57 K CA -0.989 55.310 56.287 0.020 0.000 0.806 57 K CB 1.754 34.157 32.500 -0.161 0.000 1.301 57 K HN 0.327 nan 8.250 nan 0.000 0.432 58 N N 1.908 120.605 118.700 -0.005 0.000 2.284 58 N HA 0.409 5.148 4.740 -0.000 0.000 0.300 58 N C -1.354 174.147 175.510 -0.015 0.000 1.047 58 N CA -0.474 52.678 53.050 0.170 0.000 0.821 58 N CB 1.505 40.293 38.487 0.502 0.000 1.337 58 N HN 0.441 nan 8.380 nan 0.000 0.482 59 Y N -0.170 120.314 120.300 0.306 0.000 2.462 59 Y HA 0.246 4.796 4.550 -0.000 0.000 0.346 59 Y C 0.549 176.586 175.900 0.228 0.000 0.976 59 Y CA -1.100 57.068 58.100 0.113 0.000 1.044 59 Y CB 1.613 40.114 38.460 0.069 0.000 1.230 59 Y HN 0.402 nan 8.280 nan 0.000 0.455 60 N N 4.233 123.073 118.700 0.233 0.000 2.438 60 N HA 0.046 4.786 4.740 -0.000 0.000 0.267 60 N C -2.035 173.612 175.510 0.229 0.000 1.222 60 N CA -1.294 51.955 53.050 0.333 0.000 0.930 60 N CB 1.203 39.812 38.487 0.203 0.000 1.083 60 N HN 0.361 nan 8.380 nan 0.000 0.476 61 P HA -0.032 nan 4.420 nan 0.000 0.222 61 P C 0.808 178.165 177.300 0.096 0.000 1.147 61 P CA 0.905 64.091 63.100 0.144 0.000 0.790 61 P CB 0.257 32.038 31.700 0.135 0.000 0.780 62 S N -1.079 114.684 115.700 0.105 0.000 2.547 62 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 62 S C 1.178 175.807 174.600 0.049 0.000 0.980 62 S CA 0.882 59.127 58.200 0.075 0.000 0.941 62 S CB -0.536 62.716 63.200 0.086 0.000 0.763 62 S HN 0.178 nan 8.310 nan 0.000 0.532 63 L N -0.571 120.676 121.223 0.040 0.000 3.520 63 L HA 0.305 4.645 4.340 -0.000 0.000 0.323 63 L C 1.644 178.488 176.870 -0.044 0.000 1.246 63 L CA -0.081 54.762 54.840 0.005 0.000 1.085 63 L CB 0.164 42.231 42.059 0.014 0.000 1.477 63 L HN -0.092 nan 8.230 nan 0.000 0.624 64 K N 1.172 121.545 120.400 -0.045 0.000 2.152 64 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 64 K C 2.075 178.566 176.600 -0.181 0.000 1.048 64 K CA 1.890 58.094 56.287 -0.137 0.000 0.933 64 K CB 0.060 32.521 32.500 -0.064 0.000 0.721 64 K HN 0.433 nan 8.250 nan 0.000 0.447 65 S N -0.151 115.487 115.700 -0.103 0.000 2.515 65 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 65 S C 1.576 176.114 174.600 -0.102 0.000 0.987 65 S CA 0.714 58.857 58.200 -0.095 0.000 0.936 65 S CB 0.039 63.206 63.200 -0.055 0.000 0.766 65 S HN 0.373 nan 8.310 nan 0.000 0.528 66 Q N -0.185 119.551 119.800 -0.106 0.000 2.402 66 Q HA 0.420 4.760 4.340 -0.000 0.000 0.231 66 Q C -0.101 175.827 176.000 -0.119 0.000 0.888 66 Q CA 0.010 55.758 55.803 -0.093 0.000 0.938 66 Q CB 0.399 29.101 28.738 -0.059 0.000 1.086 66 Q HN 0.460 nan 8.270 nan 0.000 0.543 67 L N 1.517 122.638 121.223 -0.170 0.000 2.292 67 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 67 L C -0.492 176.232 176.870 -0.244 0.000 1.065 67 L CA -0.118 54.624 54.840 -0.163 0.000 0.806 67 L CB 1.588 43.584 42.059 -0.104 0.000 1.175 67 L HN -0.076 nan 8.230 nan 0.000 0.431 68 T N 4.323 118.845 114.554 -0.053 0.000 2.879 68 T HA 0.498 4.848 4.350 -0.000 0.000 0.290 68 T C -0.640 174.179 174.700 0.199 0.000 0.993 68 T CA -0.332 61.814 62.100 0.076 0.000 0.975 68 T CB 1.935 70.810 68.868 0.011 0.000 0.981 68 T HN 0.359 nan 8.240 nan 0.000 0.439 69 I N 3.209 123.991 120.570 0.354 0.000 2.493 69 I HA 0.744 4.914 4.170 -0.000 0.000 0.298 69 I C -0.318 175.905 176.117 0.177 0.000 0.998 69 I CA -0.119 61.299 61.300 0.196 0.000 1.137 69 I CB 1.207 39.259 38.000 0.087 0.000 1.310 69 I HN 0.831 nan 8.210 nan 0.000 0.445 70 S N 5.898 121.719 115.700 0.202 0.000 2.625 70 S HA 0.681 5.150 4.470 -0.000 0.000 0.271 70 S C -1.287 173.473 174.600 0.267 0.000 1.161 70 S CA -0.979 57.353 58.200 0.220 0.000 0.820 70 S CB 2.019 65.354 63.200 0.224 0.000 1.137 70 S HN 0.736 nan 8.310 nan 0.000 0.470 71 K N -0.214 120.328 120.400 0.236 0.000 2.482 71 K HA 0.675 4.995 4.320 -0.000 0.000 0.257 71 K C -2.008 174.755 176.600 0.271 0.000 0.969 71 K CA -0.764 55.631 56.287 0.179 0.000 0.842 71 K CB 1.951 34.486 32.500 0.059 0.000 1.359 71 K HN 0.476 nan 8.250 nan 0.000 0.441 72 D N 1.773 122.319 120.400 0.244 0.000 2.446 72 D HA 0.122 4.761 4.640 -0.000 0.000 0.251 72 D C 0.421 176.773 176.300 0.088 0.000 1.137 72 D CA -0.429 53.695 54.000 0.207 0.000 0.890 72 D CB 1.636 42.621 40.800 0.308 0.000 1.071 72 D HN 0.681 nan 8.370 nan 0.000 0.528 73 T N 0.025 114.622 114.554 0.071 0.000 2.788 73 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 73 T C 1.909 176.626 174.700 0.029 0.000 1.044 73 T CA 1.510 63.638 62.100 0.046 0.000 1.139 73 T CB -0.250 68.656 68.868 0.063 0.000 0.867 73 T HN 0.342 nan 8.240 nan 0.000 0.454 74 S N 1.811 117.534 115.700 0.038 0.000 2.419 74 S HA -0.038 4.432 4.470 -0.000 0.000 0.233 74 S C 2.039 176.648 174.600 0.014 0.000 1.016 74 S CA 0.441 58.656 58.200 0.026 0.000 0.974 74 S CB -0.374 62.844 63.200 0.031 0.000 0.786 74 S HN 0.552 nan 8.310 nan 0.000 0.492 75 R N 0.783 121.296 120.500 0.022 0.000 2.308 75 R HA 0.314 4.654 4.340 -0.000 0.000 0.202 75 R C 0.117 176.393 176.300 -0.040 0.000 0.898 75 R CA 0.233 56.338 56.100 0.009 0.000 1.046 75 R CB -0.146 30.187 30.300 0.055 0.000 1.026 75 R HN 0.538 nan 8.270 nan 0.000 0.512 76 N N 1.490 120.154 118.700 -0.061 0.000 2.814 76 N HA -0.169 4.571 4.740 -0.000 0.000 0.247 76 N C -1.249 174.155 175.510 -0.177 0.000 1.089 76 N CA 0.162 53.129 53.050 -0.138 0.000 0.682 76 N CB -0.278 38.095 38.487 -0.189 0.000 0.970 76 N HN 0.319 nan 8.380 nan 0.000 0.554 77 Q N 0.005 119.701 119.800 -0.173 0.000 2.394 77 Q HA 0.689 5.029 4.340 -0.000 0.000 0.273 77 Q C -0.842 174.839 176.000 -0.531 0.000 1.089 77 Q CA -0.817 54.778 55.803 -0.346 0.000 0.812 77 Q CB 2.956 31.487 28.738 -0.345 0.000 1.353 77 Q HN 0.039 nan 8.270 nan 0.000 0.438 78 V N 1.824 121.351 119.914 -0.645 0.000 2.769 78 V HA 0.612 4.732 4.120 -0.000 0.000 0.312 78 V C -1.243 174.469 176.094 -0.636 0.000 1.061 78 V CA -0.668 61.336 62.300 -0.494 0.000 0.931 78 V CB 1.432 33.144 31.823 -0.185 0.000 1.010 78 V HN 0.570 nan 8.190 nan 0.000 0.433 79 F N 3.637 123.714 119.950 0.211 0.000 2.565 79 F HA 0.732 5.259 4.527 -0.000 0.000 0.313 79 F C -0.513 175.300 175.800 0.020 0.000 1.091 79 F CA -0.789 57.289 58.000 0.130 0.000 0.915 79 F CB 1.821 40.843 39.000 0.036 0.000 1.208 79 F HN 0.278 nan 8.300 nan 0.000 0.453 80 L N 3.629 124.782 121.223 -0.117 0.000 2.346 80 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 80 L C -0.815 175.890 176.870 -0.275 0.000 1.006 80 L CA -0.508 54.075 54.840 -0.428 0.000 0.817 80 L CB 1.488 42.782 42.059 -1.274 0.000 1.272 80 L HN 0.682 nan 8.230 nan 0.000 0.421 81 K N 4.557 124.850 120.400 -0.179 0.000 2.328 81 K HA 0.893 5.213 4.320 -0.000 0.000 0.246 81 K C -1.724 174.784 176.600 -0.153 0.000 0.955 81 K CA -0.582 55.613 56.287 -0.153 0.000 0.817 81 K CB 2.074 34.519 32.500 -0.091 0.000 1.208 81 K HN 0.681 nan 8.250 nan 0.000 0.432 82 V N -1.155 118.744 119.914 -0.025 0.000 3.175 82 V HA 0.460 4.580 4.120 -0.000 0.000 0.264 82 V C -2.142 173.951 176.094 -0.001 0.000 1.816 82 V CA -0.901 61.392 62.300 -0.011 0.000 0.989 82 V CB 1.297 33.109 31.823 -0.018 0.000 1.332 82 V HN 1.081 nan 8.190 nan 0.000 0.466 83 D N -0.796 119.612 120.400 0.013 0.000 2.664 83 D HA 0.590 5.229 4.640 -0.000 0.000 0.292 83 D C 1.068 177.386 176.300 0.031 0.000 1.214 83 D CA 0.293 54.301 54.000 0.014 0.000 0.932 83 D CB 1.332 42.136 40.800 0.007 0.000 1.420 83 D HN 1.203 nan 8.370 nan 0.000 0.471 84 T N -2.515 112.055 114.554 0.026 0.000 2.737 84 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 84 T C 1.974 176.707 174.700 0.056 0.000 1.040 84 T CA 1.531 63.656 62.100 0.041 0.000 1.142 84 T CB -0.915 67.966 68.868 0.022 0.000 0.861 84 T HN 0.603 nan 8.240 nan 0.000 0.456 85 A N 1.869 124.717 122.820 0.046 0.000 2.125 85 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 85 A C 1.968 179.594 177.584 0.070 0.000 1.156 85 A CA 1.315 53.383 52.037 0.051 0.000 0.671 85 A CB -0.522 18.501 19.000 0.039 0.000 0.794 85 A HN 0.569 nan 8.150 nan 0.000 0.459 86 D N 0.021 120.474 120.400 0.088 0.000 2.349 86 D HA 0.002 4.642 4.640 -0.000 0.000 0.224 86 D C -0.069 176.357 176.300 0.210 0.000 1.029 86 D CA 0.436 54.524 54.000 0.147 0.000 0.879 86 D CB -0.111 40.767 40.800 0.130 0.000 0.906 86 D HN 0.217 nan 8.370 nan 0.000 0.528 87 T N 1.494 116.138 114.554 0.150 0.000 2.853 87 T HA 0.418 4.768 4.350 -0.000 0.000 0.298 87 T C 0.225 175.005 174.700 0.133 0.000 0.978 87 T CA -0.014 62.185 62.100 0.164 0.000 1.152 87 T CB 1.055 70.007 68.868 0.139 0.000 0.914 87 T HN 0.154 nan 8.240 nan 0.000 0.539 88 A N 3.108 126.023 122.820 0.158 0.000 2.522 88 A HA 0.590 4.910 4.320 -0.000 0.000 0.291 88 A C -0.319 177.268 177.584 0.005 0.000 1.039 88 A CA -1.046 50.985 52.037 -0.009 0.000 0.643 88 A CB 0.693 19.529 19.000 -0.274 0.000 1.310 88 A HN 0.549 nan 8.150 nan 0.000 0.436 89 T N 1.611 116.090 114.554 -0.124 0.000 2.794 89 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 89 T C -1.129 173.335 174.700 -0.393 0.000 0.949 89 T CA 0.800 62.777 62.100 -0.205 0.000 1.101 89 T CB -0.267 68.409 68.868 -0.320 0.000 0.905 89 T HN 0.322 nan 8.240 nan 0.000 0.516 90 Y N 2.666 122.841 120.300 -0.208 0.000 2.342 90 Y HA 0.406 4.956 4.550 -0.000 0.000 0.338 90 Y C -0.336 175.566 175.900 0.004 0.000 0.965 90 Y CA -1.038 57.054 58.100 -0.013 0.000 1.159 90 Y CB 0.607 39.113 38.460 0.077 0.000 1.157 90 Y HN 0.578 nan 8.280 nan 0.000 0.486 91 Y N 1.660 122.165 120.300 0.342 0.000 2.330 91 Y HA 0.398 4.948 4.550 -0.000 0.000 0.336 91 Y C 0.194 176.083 175.900 -0.017 0.000 1.036 91 Y CA -0.977 57.253 58.100 0.217 0.000 1.125 91 Y CB 1.138 39.759 38.460 0.268 0.000 1.194 91 Y HN 0.557 nan 8.280 nan 0.000 0.469 92 c N 5.575 124.064 118.600 -0.185 0.000 2.435 92 c HA 0.807 5.377 4.570 -0.000 0.000 0.375 92 c C -0.108 173.742 174.090 -0.401 0.000 1.281 92 c CA -0.444 55.444 56.329 -0.736 0.000 1.963 92 c CB -1.360 40.652 42.510 -0.830 0.000 2.490 92 c HN 0.709 nan 8.230 nan 0.000 0.557 93 V N 4.833 124.442 119.914 -0.509 0.000 2.876 93 V HA 0.661 4.781 4.120 -0.000 0.000 0.312 93 V C -0.505 175.441 176.094 -0.246 0.000 1.085 93 V CA -0.977 61.028 62.300 -0.491 0.000 0.945 93 V CB 1.520 32.743 31.823 -0.999 0.000 1.017 93 V HN 0.956 nan 8.190 nan 0.000 0.428 94 R N 2.126 122.559 120.500 -0.110 0.000 2.404 94 R HA 0.708 5.048 4.340 -0.000 0.000 0.291 94 R C -0.462 175.912 176.300 0.124 0.000 1.025 94 R CA -0.728 55.351 56.100 -0.035 0.000 0.991 94 R CB 1.199 31.406 30.300 -0.156 0.000 1.053 94 R HN 0.937 nan 8.270 nan 0.000 0.479 95 R N 2.699 123.309 120.500 0.182 0.000 2.605 95 R HA 0.335 4.675 4.340 -0.000 0.000 0.291 95 R C -1.710 174.724 176.300 0.223 0.000 1.226 95 R CA -0.295 55.885 56.100 0.133 0.000 0.981 95 R CB 1.506 31.804 30.300 -0.003 0.000 1.215 95 R HN 0.735 nan 8.270 nan 0.000 0.428 96 A N 2.977 125.921 122.820 0.208 0.000 2.264 96 A HA 0.443 4.763 4.320 -0.000 0.000 0.304 96 A C -1.091 176.728 177.584 0.391 0.000 1.100 96 A CA -0.434 51.807 52.037 0.341 0.000 0.839 96 A CB 0.825 19.910 19.000 0.142 0.000 1.121 96 A HN 0.791 nan 8.150 nan 0.000 0.496 97 H N 1.329 120.555 119.070 0.260 0.000 2.637 97 H HA 0.352 4.908 4.556 -0.000 0.000 0.363 97 H C -0.447 174.853 175.328 -0.047 0.000 1.131 97 H CA -0.355 55.728 56.048 0.060 0.000 1.183 97 H CB 0.996 30.725 29.762 -0.055 0.000 1.637 97 H HN 0.943 nan 8.280 nan 0.000 0.531 101 A N 0.190 122.924 122.820 -0.143 0.000 1.968 101 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 101 A C 0.088 177.441 177.584 -0.385 0.000 1.169 101 A CA 1.320 53.111 52.037 -0.410 0.000 0.638 101 A CB -0.223 18.225 19.000 -0.921 0.000 0.812 101 A HN 0.540 nan 8.150 nan 0.000 0.446 102 Y N -1.976 118.386 120.300 0.104 0.000 2.326 102 Y HA 0.475 5.025 4.550 -0.000 0.000 0.331 102 Y C -0.902 175.007 175.900 0.015 0.000 0.962 102 Y CA -0.993 57.160 58.100 0.089 0.000 1.167 102 Y CB 0.902 39.350 38.460 -0.020 0.000 1.148 102 Y HN 0.261 nan 8.280 nan 0.000 0.463 103 W N 1.343 122.700 121.300 0.095 0.000 2.689 103 W HA 0.687 5.347 4.660 -0.000 0.000 0.340 103 W C 0.486 177.038 176.519 0.055 0.000 1.060 103 W CA -1.030 56.321 57.345 0.011 0.000 1.218 103 W CB 1.585 30.993 29.460 -0.087 0.000 1.410 103 W HN 0.663 nan 8.180 nan 0.000 0.528 104 G N 0.867 109.840 108.800 0.288 0.000 2.653 104 G HA2 0.195 4.155 3.960 -0.000 0.000 0.265 104 G HA3 0.195 4.155 3.960 -0.000 0.000 0.265 104 G C 0.209 175.312 174.900 0.338 0.000 1.237 104 G CA -0.270 44.976 45.100 0.243 0.000 0.946 104 G HN 0.505 nan 8.290 nan 0.000 0.522 105 Q N -0.479 119.468 119.800 0.246 0.000 2.311 105 Q HA 0.328 4.667 4.340 -0.000 0.000 0.203 105 Q C 1.288 177.455 176.000 0.278 0.000 0.954 105 Q CA 0.692 56.633 55.803 0.230 0.000 0.885 105 Q CB -0.245 28.573 28.738 0.133 0.000 0.963 105 Q HN 1.357 nan 8.270 nan 0.000 0.471 106 G N -0.406 108.529 108.800 0.225 0.000 2.721 106 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 106 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 106 G C -0.705 174.178 174.900 -0.028 0.000 1.236 106 G CA -0.285 44.773 45.100 -0.070 0.000 0.786 106 G HN 0.158 nan 8.290 nan 0.000 0.616 107 T N 0.982 115.527 114.554 -0.014 0.000 2.848 107 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 107 T C -0.063 174.665 174.700 0.046 0.000 0.995 107 T CA -0.463 61.656 62.100 0.032 0.000 0.970 107 T CB 1.108 70.019 68.868 0.071 0.000 0.976 107 T HN 1.546 nan 8.240 nan 0.000 0.441 108 L N 6.791 128.028 121.223 0.024 0.000 2.410 108 L HA 0.593 4.933 4.340 -0.000 0.000 0.273 108 L C -0.907 176.003 176.870 0.068 0.000 1.144 108 L CA 0.302 55.170 54.840 0.046 0.000 0.863 108 L CB 0.483 42.547 42.059 0.009 0.000 1.140 108 L HN 0.440 nan 8.230 nan 0.000 0.463 109 V N 4.602 124.598 119.914 0.137 0.000 2.448 109 V HA 0.491 4.610 4.120 -0.000 0.000 0.295 109 V C 0.006 176.172 176.094 0.120 0.000 1.025 109 V CA -0.527 61.822 62.300 0.081 0.000 0.859 109 V CB 1.825 33.623 31.823 -0.041 0.000 0.988 109 V HN 0.861 nan 8.190 nan 0.000 0.431 110 T N 4.410 119.020 114.554 0.092 0.000 2.779 110 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 110 T C -0.334 174.456 174.700 0.150 0.000 0.987 110 T CA -0.389 61.797 62.100 0.142 0.000 0.966 110 T CB 1.533 70.492 68.868 0.152 0.000 0.933 110 T HN 0.332 nan 8.240 nan 0.000 0.442 111 V N 3.247 123.247 119.914 0.145 0.000 2.347 111 V HA 0.760 4.880 4.120 -0.000 0.000 0.280 111 V C 0.092 176.257 176.094 0.119 0.000 1.021 111 V CA -0.391 61.974 62.300 0.110 0.000 0.847 111 V CB 1.160 33.023 31.823 0.067 0.000 0.990 111 V HN 0.939 nan 8.190 nan 0.000 0.444 112 S N 3.222 118.988 115.700 0.110 0.000 2.543 112 S HA 0.661 5.131 4.470 -0.000 0.000 0.274 112 S C 0.392 174.948 174.600 -0.073 0.000 1.149 112 S CA 0.263 58.479 58.200 0.026 0.000 0.866 112 S CB 1.999 65.253 63.200 0.090 0.000 1.111 112 S HN 0.950 nan 8.310 nan 0.000 0.457 113 A N 2.143 124.874 122.820 -0.147 0.000 2.275 113 A HA 0.694 5.014 4.320 -0.000 0.000 0.212 113 A C 1.077 178.499 177.584 -0.271 0.000 1.201 113 A CA 0.615 52.559 52.037 -0.156 0.000 0.843 113 A CB -0.704 18.229 19.000 -0.112 0.000 0.873 113 A HN 1.334 nan 8.150 nan 0.000 0.492 114 A N 0.731 123.236 122.820 -0.526 0.000 2.466 114 A HA 0.458 4.777 4.320 -0.000 0.000 0.238 114 A C 0.289 177.510 177.584 -0.605 0.000 1.074 114 A CA 0.013 51.604 52.037 -0.743 0.000 0.774 114 A CB 0.265 18.441 19.000 -1.373 0.000 1.015 114 A HN 0.285 nan 8.150 nan 0.000 0.498 115 K N 0.896 121.115 120.400 -0.302 0.000 2.123 115 K HA 0.398 4.718 4.320 -0.000 0.000 0.248 115 K C -0.093 176.594 176.600 0.145 0.000 0.969 115 K CA -0.398 55.860 56.287 -0.049 0.000 0.882 115 K CB 0.992 33.483 32.500 -0.015 0.000 1.080 115 K HN 0.691 nan 8.250 nan 0.000 0.441 116 T N 1.968 116.680 114.554 0.263 0.000 2.902 116 T HA 0.144 4.494 4.350 -0.000 0.000 0.301 116 T C -0.160 174.698 174.700 0.263 0.000 1.012 116 T CA 0.379 62.688 62.100 0.349 0.000 1.151 116 T CB 0.106 69.119 68.868 0.240 0.000 0.946 116 T HN 0.409 nan 8.240 nan 0.000 0.542 117 T N 2.211 116.964 114.554 0.331 0.000 3.237 117 T HA 0.556 4.906 4.350 -0.000 0.000 0.319 117 T C -0.089 174.734 174.700 0.205 0.000 1.037 117 T CA -0.785 61.450 62.100 0.224 0.000 1.048 117 T CB 1.309 70.284 68.868 0.179 0.000 1.081 117 T HN 0.789 nan 8.240 nan 0.000 0.455 118 A N 5.013 127.921 122.820 0.148 0.000 2.445 118 A HA 0.657 4.977 4.320 -0.000 0.000 0.242 118 A C -2.096 175.469 177.584 -0.031 0.000 1.075 118 A CA -1.096 50.982 52.037 0.069 0.000 0.777 118 A CB -0.291 18.759 19.000 0.082 0.000 1.013 118 A HN 0.530 nan 8.150 nan 0.000 0.493 119 P HA 0.194 nan 4.420 nan 0.000 0.274 119 P C -0.555 176.669 177.300 -0.126 0.000 1.231 119 P CA -0.164 62.882 63.100 -0.090 0.000 0.790 119 P CB 0.842 32.415 31.700 -0.213 0.000 0.951 120 S N 0.601 116.197 115.700 -0.173 0.000 2.457 120 S HA 0.356 4.826 4.470 -0.000 0.000 0.289 120 S C -0.018 174.193 174.600 -0.648 0.000 1.163 120 S CA -0.597 57.373 58.200 -0.383 0.000 1.078 120 S CB 0.635 63.613 63.200 -0.371 0.000 0.987 120 S HN 0.188 nan 8.310 nan 0.000 0.482 121 V N 4.721 124.282 119.914 -0.588 0.000 2.384 121 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 121 V C -1.317 174.544 176.094 -0.389 0.000 1.020 121 V CA -0.644 61.401 62.300 -0.425 0.000 0.850 121 V CB 0.415 32.105 31.823 -0.222 0.000 0.987 121 V HN 0.763 nan 8.190 nan 0.000 0.436 122 Y N 5.965 126.278 120.300 0.022 0.000 2.409 122 Y HA 0.581 5.131 4.550 -0.000 0.000 0.343 122 Y C -2.260 173.670 175.900 0.050 0.000 0.973 122 Y CA -3.329 54.792 58.100 0.036 0.000 1.064 122 Y CB 1.988 40.472 38.460 0.041 0.000 1.207 122 Y HN 0.413 nan 8.280 nan 0.000 0.452 123 P HA 0.286 nan 4.420 nan 0.000 0.279 123 P C -0.974 176.423 177.300 0.162 0.000 1.239 123 P CA -0.238 62.970 63.100 0.180 0.000 0.789 123 P CB 1.425 33.224 31.700 0.165 0.000 0.933 124 L N 2.327 123.640 121.223 0.150 0.000 2.356 124 L HA 0.582 4.922 4.340 -0.000 0.000 0.264 124 L C 0.505 177.401 176.870 0.044 0.000 1.029 124 L CA -0.723 54.177 54.840 0.099 0.000 0.897 124 L CB 1.098 43.218 42.059 0.102 0.000 1.256 124 L HN 0.335 nan 8.230 nan 0.000 0.444 125 A N 3.991 126.848 122.820 0.061 0.000 2.303 125 A HA 0.869 5.189 4.320 -0.000 0.000 0.317 125 A C -2.386 175.230 177.584 0.053 0.000 1.149 125 A CA -1.465 50.604 52.037 0.054 0.000 0.822 125 A CB 0.427 19.545 19.000 0.197 0.000 1.131 125 A HN 0.373 nan 8.150 nan 0.000 0.493 126 P HA 0.232 nan 4.420 nan 0.000 0.269 126 P C -0.388 176.968 177.300 0.093 0.000 1.215 126 P CA -0.290 62.843 63.100 0.055 0.000 0.780 126 P CB 0.347 32.089 31.700 0.071 0.000 0.898 127 V N 1.593 121.543 119.914 0.061 0.000 2.694 127 V HA -0.054 4.066 4.120 -0.000 0.000 0.306 127 V C 0.849 176.985 176.094 0.070 0.000 1.054 127 V CA -0.045 62.289 62.300 0.056 0.000 1.161 127 V CB -0.685 31.159 31.823 0.036 0.000 0.916 127 V HN 0.816 nan 8.190 nan 0.000 0.490 128 C N 3.850 123.189 119.300 0.066 0.000 2.265 128 C HA 0.834 5.294 4.460 -0.000 0.000 0.332 128 C C 0.646 175.660 174.990 0.040 0.000 1.248 128 C CA -0.470 58.584 59.018 0.060 0.000 1.727 128 C CB -0.556 27.218 27.740 0.057 0.000 2.348 128 C HN 1.089 nan 8.230 nan 0.000 0.519 129 G N 2.145 110.967 108.800 0.037 0.000 2.388 129 G HA2 0.680 4.640 3.960 -0.000 0.000 0.330 129 G HA3 0.680 4.640 3.960 -0.000 0.000 0.330 129 G C 0.011 174.936 174.900 0.043 0.000 1.142 129 G CA -0.479 44.649 45.100 0.047 0.000 0.908 129 G HN 1.605 nan 8.290 nan 0.000 0.473 130 G N -0.225 108.606 108.800 0.052 0.000 3.948 130 G HA2 0.702 4.662 3.960 -0.000 0.000 0.300 130 G HA3 0.702 4.662 3.960 -0.000 0.000 0.300 130 G C -0.066 174.860 174.900 0.043 0.000 1.318 130 G CA 0.613 45.737 45.100 0.040 0.000 0.768 130 G HN 1.061 nan 8.290 nan 0.000 0.504 134 S N -0.854 114.857 115.700 0.018 0.000 2.428 134 S HA 0.205 4.675 4.470 -0.000 0.000 0.230 134 S C 1.064 175.675 174.600 0.019 0.000 1.014 134 S CA 1.177 59.388 58.200 0.017 0.000 0.957 134 S CB 0.025 63.232 63.200 0.012 0.000 0.784 134 S HN 0.737 nan 8.310 nan 0.000 0.499 135 S N 0.509 116.218 115.700 0.015 0.000 2.532 135 S HA 0.718 5.188 4.470 -0.000 0.000 0.301 135 S C -1.062 173.543 174.600 0.010 0.000 1.083 135 S CA -0.695 57.509 58.200 0.007 0.000 1.025 135 S CB 2.059 65.257 63.200 -0.004 0.000 1.056 135 S HN 0.325 nan 8.310 nan 0.000 0.494 136 V N 2.592 122.502 119.914 -0.006 0.000 2.531 136 V HA 0.617 4.737 4.120 -0.000 0.000 0.301 136 V C -0.837 175.177 176.094 -0.133 0.000 1.034 136 V CA -0.140 62.142 62.300 -0.031 0.000 0.865 136 V CB 1.783 33.639 31.823 0.055 0.000 0.995 136 V HN 0.933 nan 8.190 nan 0.000 0.424 137 T N 8.556 123.025 114.554 -0.142 0.000 2.767 137 T HA 0.655 5.005 4.350 -0.000 0.000 0.284 137 T C -0.249 174.289 174.700 -0.269 0.000 0.973 137 T CA -0.157 61.834 62.100 -0.182 0.000 0.996 137 T CB 0.935 69.749 68.868 -0.089 0.000 0.927 137 T HN 0.579 nan 8.240 nan 0.000 0.456 138 L N 1.619 122.616 121.223 -0.377 0.000 2.271 138 L HA 0.988 5.327 4.340 -0.000 0.000 0.265 138 L C 0.674 177.415 176.870 -0.215 0.000 1.013 138 L CA -1.085 53.521 54.840 -0.390 0.000 0.820 138 L CB 1.836 43.517 42.059 -0.630 0.000 1.352 138 L HN 0.789 nan 8.230 nan 0.000 0.443 139 G N -1.177 107.623 108.800 0.000 0.000 2.649 139 G HA2 0.527 4.487 3.960 -0.000 0.000 0.290 139 G HA3 0.527 4.487 3.960 -0.000 0.000 0.290 139 G C -2.359 172.798 174.900 0.428 0.000 1.426 139 G CA -0.385 44.872 45.100 0.262 0.000 0.794 139 G HN 0.653 nan 8.290 nan 0.000 0.483 140 c N 0.280 119.122 118.600 0.402 0.000 2.551 140 c HA 0.746 5.316 4.570 -0.000 0.000 0.332 140 c C -1.242 172.946 174.090 0.162 0.000 1.139 140 c CA -0.677 55.777 56.329 0.208 0.000 1.328 140 c CB 0.440 42.935 42.510 -0.025 0.000 1.903 140 c HN 0.863 nan 8.230 nan 0.000 0.459 141 L N 7.023 128.334 121.223 0.145 0.000 2.316 141 L HA 0.717 5.057 4.340 -0.000 0.000 0.280 141 L C -0.746 176.174 176.870 0.084 0.000 1.006 141 L CA 0.018 54.952 54.840 0.157 0.000 0.836 141 L CB 1.527 43.723 42.059 0.228 0.000 1.221 141 L HN 0.520 nan 8.230 nan 0.000 0.418 142 V N 5.349 125.305 119.914 0.070 0.000 2.333 142 V HA 0.484 4.604 4.120 -0.000 0.000 0.274 142 V C -0.026 176.153 176.094 0.142 0.000 1.028 142 V CA -0.594 61.715 62.300 0.015 0.000 0.851 142 V CB 1.001 32.804 31.823 -0.034 0.000 1.000 142 V HN 0.740 nan 8.190 nan 0.000 0.456 143 K N 3.186 123.634 120.400 0.079 0.000 2.378 143 K HA 0.653 4.973 4.320 -0.000 0.000 0.252 143 K C 0.557 177.235 176.600 0.131 0.000 0.931 143 K CA 0.120 56.493 56.287 0.144 0.000 0.794 143 K CB 1.751 34.373 32.500 0.204 0.000 1.181 143 K HN 0.900 nan 8.250 nan 0.000 0.425 144 G N 3.076 111.939 108.800 0.105 0.000 2.256 144 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.272 144 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.272 144 G C -0.744 174.214 174.900 0.096 0.000 1.076 144 G CA 0.846 45.980 45.100 0.058 0.000 0.882 144 G HN 0.615 nan 8.290 nan 0.000 0.497 145 Y N -1.874 118.448 120.300 0.037 0.000 2.534 145 Y HA 0.883 5.433 4.550 -0.000 0.000 0.329 145 Y C -0.391 175.663 175.900 0.258 0.000 1.154 145 Y CA -3.020 55.074 58.100 -0.011 0.000 1.192 145 Y CB 1.490 39.757 38.460 -0.322 0.000 1.275 145 Y HN 0.485 nan 8.280 nan 0.000 0.491 146 F N 3.308 123.410 119.950 0.253 0.000 2.654 146 F HA 0.630 5.157 4.527 -0.000 0.000 0.314 146 F C -3.077 172.989 175.800 0.442 0.000 1.116 146 F CA -2.078 56.123 58.000 0.334 0.000 1.017 146 F CB 2.288 41.392 39.000 0.174 0.000 1.285 146 F HN 0.464 nan 8.300 nan 0.000 0.448 147 P HA 0.258 nan 4.420 nan 0.000 0.301 147 P C -1.025 176.214 177.300 -0.101 0.000 1.309 147 P CA -0.305 62.318 63.100 -0.795 0.000 0.782 147 P CB 1.050 32.118 31.700 -1.055 0.000 1.282 148 E N 0.288 120.271 120.200 -0.363 0.000 2.418 148 E HA 0.145 4.495 4.350 -0.000 0.000 0.261 148 E C -1.698 174.828 176.600 -0.124 0.000 1.070 148 E CA -0.577 55.683 56.400 -0.234 0.000 0.931 148 E CB -0.551 28.891 29.700 -0.429 0.000 0.954 148 E HN 0.432 nan 8.360 nan 0.000 0.439 149 P HA 0.349 nan 4.420 nan 0.000 0.292 149 P C -0.805 176.473 177.300 -0.036 0.000 1.304 149 P CA -0.599 62.471 63.100 -0.050 0.000 0.848 149 P CB 1.024 32.681 31.700 -0.072 0.000 1.260 150 V N -3.841 115.988 119.914 -0.142 0.000 3.001 150 V HA 0.902 5.021 4.120 -0.000 0.000 0.314 150 V C -0.328 175.677 176.094 -0.149 0.000 1.099 150 V CA -0.752 61.416 62.300 -0.220 0.000 0.989 150 V CB 1.179 32.687 31.823 -0.524 0.000 1.040 150 V HN 0.819 nan 8.190 nan 0.000 0.434 151 T N 0.894 115.363 114.554 -0.141 0.000 2.863 151 T HA 0.799 5.149 4.350 -0.000 0.000 0.285 151 T C -0.919 173.694 174.700 -0.145 0.000 1.009 151 T CA -0.567 61.463 62.100 -0.117 0.000 0.989 151 T CB 1.746 70.559 68.868 -0.092 0.000 1.004 151 T HN 1.141 nan 8.240 nan 0.000 0.455 152 L N 2.582 123.718 121.223 -0.144 0.000 2.408 152 L HA 0.796 5.136 4.340 -0.000 0.000 0.268 152 L C -0.644 176.102 176.870 -0.207 0.000 0.986 152 L CA -0.402 54.311 54.840 -0.212 0.000 0.820 152 L CB 2.195 44.117 42.059 -0.229 0.000 1.303 152 L HN 1.159 nan 8.230 nan 0.000 0.411 153 T N -0.915 113.476 114.554 -0.272 0.000 2.901 153 T HA 0.560 4.910 4.350 -0.000 0.000 0.293 153 T C -1.350 173.143 174.700 -0.345 0.000 1.084 153 T CA -0.587 61.397 62.100 -0.194 0.000 1.008 153 T CB 1.314 70.130 68.868 -0.086 0.000 1.170 153 T HN 0.548 nan 8.240 nan 0.000 0.509 154 W N 1.136 122.418 121.300 -0.029 0.000 2.417 154 W HA 0.538 5.197 4.660 -0.000 0.000 0.315 154 W C 0.156 176.666 176.519 -0.015 0.000 1.045 154 W CA -0.285 57.046 57.345 -0.023 0.000 1.221 154 W CB 0.892 30.332 29.460 -0.033 0.000 1.309 154 W HN 0.810 nan 8.180 nan 0.000 0.453 155 N N 1.968 120.803 118.700 0.225 0.000 2.740 155 N HA -0.252 4.488 4.740 -0.000 0.000 0.248 155 N C 0.380 175.937 175.510 0.079 0.000 1.062 155 N CA 1.650 54.785 53.050 0.143 0.000 0.704 155 N CB -1.586 36.992 38.487 0.152 0.000 0.968 155 N HN 0.513 nan 8.380 nan 0.000 0.547 156 S N -3.576 112.148 115.700 0.040 0.000 3.127 156 S HA -0.185 4.284 4.470 -0.000 0.000 0.281 156 S C 1.277 175.888 174.600 0.018 0.000 1.293 156 S CA 1.932 60.140 58.200 0.013 0.000 1.156 156 S CB -1.442 61.766 63.200 0.013 0.000 1.389 156 S HN 1.712 nan 8.310 nan 0.000 0.672 157 G N -0.659 108.167 108.800 0.043 0.000 2.192 157 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.193 157 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.193 157 G C 0.628 175.555 174.900 0.045 0.000 0.999 157 G CA 0.559 45.683 45.100 0.040 0.000 0.659 157 G HN 1.354 nan 8.290 nan 0.000 0.503 158 S N -0.540 115.192 115.700 0.053 0.000 2.496 158 S HA 0.368 4.838 4.470 -0.000 0.000 0.224 158 S C 0.944 175.572 174.600 0.046 0.000 0.996 158 S CA 0.206 58.431 58.200 0.043 0.000 0.927 158 S CB 0.335 63.560 63.200 0.041 0.000 0.774 158 S HN 0.404 nan 8.310 nan 0.000 0.524 159 L N 1.696 122.965 121.223 0.077 0.000 2.287 159 L HA 0.568 4.908 4.340 -0.000 0.000 0.280 159 L C 1.024 177.932 176.870 0.065 0.000 1.055 159 L CA 0.029 54.906 54.840 0.060 0.000 0.863 159 L CB 1.131 43.243 42.059 0.088 0.000 1.245 159 L HN 0.375 nan 8.230 nan 0.000 0.432 160 S N 1.190 116.898 115.700 0.012 0.000 2.670 160 S HA 0.047 4.517 4.470 -0.000 0.000 0.241 160 S C 0.926 175.495 174.600 -0.053 0.000 1.077 160 S CA 0.104 58.303 58.200 -0.001 0.000 0.899 160 S CB 0.359 63.558 63.200 -0.001 0.000 0.835 160 S HN 0.449 nan 8.310 nan 0.000 0.481 161 S N 0.838 116.501 115.700 -0.062 0.000 2.549 161 S HA 0.449 4.919 4.470 -0.000 0.000 0.279 161 S C 1.358 175.877 174.600 -0.135 0.000 1.321 161 S CA 0.822 58.969 58.200 -0.088 0.000 1.054 161 S CB 0.204 63.367 63.200 -0.061 0.000 0.899 161 S HN 1.873 nan 8.310 nan 0.000 0.497 162 G N 2.593 111.286 108.800 -0.179 0.000 2.155 162 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 162 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 162 G C 0.087 174.790 174.900 -0.329 0.000 0.983 162 G CA 0.223 45.188 45.100 -0.225 0.000 0.676 162 G HN 1.068 nan 8.290 nan 0.000 0.528 163 V N 2.218 121.930 119.914 -0.337 0.000 2.498 163 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 163 V C 0.218 176.038 176.094 -0.456 0.000 1.048 163 V CA -0.537 61.594 62.300 -0.281 0.000 0.967 163 V CB 1.348 33.129 31.823 -0.070 0.000 0.988 163 V HN 0.361 nan 8.190 nan 0.000 0.473 164 H N 2.463 121.469 119.070 -0.106 0.000 2.800 164 H HA 0.370 4.926 4.556 -0.000 0.000 0.322 164 H C -0.457 174.612 175.328 -0.432 0.000 0.979 164 H CA -0.396 55.464 56.048 -0.313 0.000 1.277 164 H CB 1.784 31.314 29.762 -0.387 0.000 1.484 164 H HN 0.540 nan 8.280 nan 0.000 0.512 165 T N 4.771 119.158 114.554 -0.280 0.000 2.771 165 T HA 0.342 4.692 4.350 -0.000 0.000 0.281 165 T C 0.151 174.671 174.700 -0.300 0.000 0.982 165 T CA -0.466 61.532 62.100 -0.170 0.000 0.978 165 T CB 0.352 69.212 68.868 -0.013 0.000 0.930 165 T HN 0.183 nan 8.240 nan 0.000 0.447 166 F N 3.277 123.294 119.950 0.111 0.000 2.397 166 F HA 0.448 4.974 4.527 -0.000 0.000 0.331 166 F C -1.821 174.029 175.800 0.084 0.000 1.090 166 F CA -2.639 55.416 58.000 0.091 0.000 1.065 166 F CB 0.401 39.451 39.000 0.083 0.000 1.184 166 F HN 0.326 nan 8.300 nan 0.000 0.499 167 P HA 0.126 nan 4.420 nan 0.000 0.266 167 P C -0.769 176.647 177.300 0.194 0.000 1.195 167 P CA -0.266 62.935 63.100 0.167 0.000 0.768 167 P CB 0.417 32.200 31.700 0.138 0.000 0.838 168 A N 2.891 125.822 122.820 0.184 0.000 2.483 168 A HA 0.390 4.710 4.320 -0.000 0.000 0.238 168 A C 0.299 178.013 177.584 0.216 0.000 1.070 168 A CA -0.072 52.100 52.037 0.225 0.000 0.770 168 A CB -0.270 18.880 19.000 0.250 0.000 1.008 168 A HN 0.484 nan 8.150 nan 0.000 0.497 169 V N 0.687 120.711 119.914 0.184 0.000 2.715 169 V HA 0.719 4.839 4.120 -0.000 0.000 0.310 169 V C -0.383 175.742 176.094 0.050 0.000 1.054 169 V CA -1.161 61.209 62.300 0.118 0.000 0.928 169 V CB 1.446 33.308 31.823 0.065 0.000 1.007 169 V HN 0.793 nan 8.190 nan 0.000 0.437 170 L N 3.347 124.546 121.223 -0.040 0.000 2.281 170 L HA 0.509 4.849 4.340 -0.000 0.000 0.285 170 L C 0.080 176.864 176.870 -0.142 0.000 1.074 170 L CA 0.513 55.215 54.840 -0.230 0.000 0.817 170 L CB 0.818 42.723 42.059 -0.257 0.000 1.168 170 L HN 0.990 nan 8.230 nan 0.000 0.434 171 Q N 3.653 123.359 119.800 -0.156 0.000 2.464 171 Q HA 0.612 4.952 4.340 -0.000 0.000 0.256 171 Q C -0.349 175.581 176.000 -0.118 0.000 1.020 171 Q CA -0.254 55.490 55.803 -0.098 0.000 0.716 171 Q CB 1.066 29.771 28.738 -0.056 0.000 1.230 171 Q HN 0.921 nan 8.270 nan 0.000 0.494 172 S N 1.015 116.646 115.700 -0.116 0.000 2.592 172 S HA 0.471 4.941 4.470 -0.000 0.000 0.271 172 S C 0.755 175.272 174.600 -0.138 0.000 1.326 172 S CA -0.068 58.044 58.200 -0.147 0.000 1.024 172 S CB 0.616 63.744 63.200 -0.120 0.000 0.921 172 S HN 0.672 nan 8.310 nan 0.000 0.527 173 G N 1.586 110.280 108.800 -0.176 0.000 3.943 173 G HA2 0.511 4.471 3.960 -0.000 0.000 0.275 173 G HA3 0.511 4.471 3.960 -0.000 0.000 0.275 173 G C -0.187 174.552 174.900 -0.269 0.000 1.234 173 G CA -0.187 44.773 45.100 -0.232 0.000 1.522 173 G HN 0.529 nan 8.290 nan 0.000 0.636 174 L N -0.359 120.714 121.223 -0.250 0.000 2.333 174 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 174 L C -0.611 176.017 176.870 -0.403 0.000 1.010 174 L CA -1.436 53.268 54.840 -0.228 0.000 0.818 174 L CB 1.765 43.766 42.059 -0.096 0.000 1.306 174 L HN 0.126 nan 8.230 nan 0.000 0.430 175 Y N -0.067 120.005 120.300 -0.381 0.000 2.320 175 Y HA 0.454 5.004 4.550 -0.000 0.000 0.324 175 Y C 0.359 175.968 175.900 -0.486 0.000 1.190 175 Y CA -0.273 57.478 58.100 -0.581 0.000 1.215 175 Y CB 1.705 39.494 38.460 -1.119 0.000 1.221 175 Y HN 0.393 nan 8.280 nan 0.000 0.486 176 T N 4.466 119.016 114.554 -0.007 0.000 2.886 176 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 176 T C -1.405 173.432 174.700 0.229 0.000 1.012 176 T CA -0.694 61.489 62.100 0.138 0.000 0.982 176 T CB 1.216 70.140 68.868 0.094 0.000 1.018 176 T HN 0.549 nan 8.240 nan 0.000 0.451 177 L N 2.503 123.901 121.223 0.292 0.000 2.371 177 L HA 0.890 5.230 4.340 -0.000 0.000 0.262 177 L C -0.632 176.363 176.870 0.209 0.000 1.006 177 L CA -0.434 54.560 54.840 0.257 0.000 0.818 177 L CB 2.008 44.233 42.059 0.276 0.000 1.354 177 L HN 0.808 nan 8.230 nan 0.000 0.415 178 S N 1.585 117.432 115.700 0.245 0.000 2.599 178 S HA 0.812 5.282 4.470 -0.000 0.000 0.287 178 S C -0.899 173.946 174.600 0.408 0.000 1.105 178 S CA -0.665 57.695 58.200 0.267 0.000 0.899 178 S CB 1.841 65.159 63.200 0.197 0.000 1.100 178 S HN 0.697 nan 8.310 nan 0.000 0.482 179 S N 0.803 116.740 115.700 0.396 0.000 2.548 179 S HA 0.724 5.193 4.470 -0.000 0.000 0.276 179 S C -0.779 174.128 174.600 0.512 0.000 1.129 179 S CA -0.485 57.989 58.200 0.457 0.000 0.931 179 S CB 1.287 64.718 63.200 0.386 0.000 1.068 179 S HN 1.349 nan 8.310 nan 0.000 0.480 180 S N 2.718 118.674 115.700 0.428 0.000 2.549 180 S HA 0.852 5.322 4.470 -0.000 0.000 0.297 180 S C -0.771 173.791 174.600 -0.064 0.000 1.115 180 S CA -0.707 57.621 58.200 0.213 0.000 1.059 180 S CB 1.619 64.975 63.200 0.261 0.000 1.046 180 S HN 0.935 nan 8.310 nan 0.000 0.506 181 V N 1.953 121.617 119.914 -0.416 0.000 2.686 181 V HA 0.664 4.783 4.120 -0.000 0.000 0.306 181 V C -0.989 174.838 176.094 -0.446 0.000 1.065 181 V CA -0.133 61.765 62.300 -0.670 0.000 0.894 181 V CB 2.179 33.059 31.823 -1.571 0.000 1.004 181 V HN 1.139 nan 8.190 nan 0.000 0.424 182 T N 6.382 120.759 114.554 -0.294 0.000 2.792 182 T HA 0.688 5.038 4.350 -0.000 0.000 0.280 182 T C -0.431 174.165 174.700 -0.173 0.000 0.990 182 T CA -0.308 61.675 62.100 -0.195 0.000 0.960 182 T CB 1.354 70.167 68.868 -0.092 0.000 0.939 182 T HN 0.983 nan 8.240 nan 0.000 0.439 183 V N 0.576 120.402 119.914 -0.147 0.000 3.126 183 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 183 V C 0.449 176.528 176.094 -0.025 0.000 1.138 183 V CA -1.304 60.948 62.300 -0.079 0.000 1.034 183 V CB 1.268 33.054 31.823 -0.061 0.000 1.075 183 V HN 0.901 nan 8.190 nan 0.000 0.442 184 T N -0.704 113.852 114.554 0.004 0.000 2.856 184 T HA 0.176 4.526 4.350 -0.000 0.000 0.306 184 T C 1.188 175.925 174.700 0.062 0.000 1.062 184 T CA 0.487 62.602 62.100 0.025 0.000 1.083 184 T CB 0.774 69.655 68.868 0.023 0.000 0.984 184 T HN 0.841 nan 8.240 nan 0.000 0.542 185 S N 1.565 117.303 115.700 0.064 0.000 2.400 185 S HA -0.140 4.330 4.470 -0.000 0.000 0.232 185 S C 2.418 177.068 174.600 0.083 0.000 1.025 185 S CA 1.378 59.632 58.200 0.091 0.000 0.993 185 S CB -0.685 62.554 63.200 0.065 0.000 0.808 185 S HN 0.853 nan 8.310 nan 0.000 0.478 186 S N 1.594 117.328 115.700 0.055 0.000 2.374 186 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 186 S C 2.019 176.652 174.600 0.054 0.000 1.037 186 S CA 1.724 59.949 58.200 0.041 0.000 1.024 186 S CB -0.976 62.242 63.200 0.029 0.000 0.861 186 S HN 0.580 nan 8.310 nan 0.000 0.456 187 T N -0.413 114.191 114.554 0.083 0.000 2.737 187 T HA -0.045 4.305 4.350 -0.000 0.000 0.265 187 T C 0.218 175.022 174.700 0.173 0.000 1.038 187 T CA 0.952 63.116 62.100 0.107 0.000 1.144 187 T CB -0.104 68.824 68.868 0.100 0.000 0.866 187 T HN 0.639 nan 8.240 nan 0.000 0.434 188 W N 2.428 123.721 121.300 -0.011 0.000 2.819 188 W HA 0.457 5.117 4.660 -0.000 0.000 0.337 188 W C -2.417 174.101 176.519 -0.002 0.000 1.077 188 W CA -2.202 55.139 57.345 -0.006 0.000 1.226 188 W CB 1.631 31.083 29.460 -0.015 0.000 1.419 188 W HN -0.187 nan 8.180 nan 0.000 0.502 189 P HA 0.014 nan 4.420 nan 0.000 0.261 189 P C 0.985 177.999 177.300 -0.477 0.000 1.352 189 P CA 0.605 62.922 63.100 -1.305 0.000 0.891 189 P CB 0.255 31.046 31.700 -1.515 0.000 1.383 190 S N -0.777 114.784 115.700 -0.231 0.000 2.370 190 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 190 S C 1.042 175.609 174.600 -0.054 0.000 1.033 190 S CA 0.823 58.955 58.200 -0.114 0.000 1.011 190 S CB -0.874 62.290 63.200 -0.060 0.000 0.852 190 S HN 0.283 nan 8.310 nan 0.000 0.457 191 Q N 1.593 121.395 119.800 0.002 0.000 2.226 191 Q HA 0.536 4.875 4.340 -0.000 0.000 0.256 191 Q C -0.500 175.575 176.000 0.125 0.000 0.962 191 Q CA -0.532 55.306 55.803 0.059 0.000 0.887 191 Q CB 1.659 30.446 28.738 0.081 0.000 1.282 191 Q HN 0.493 nan 8.270 nan 0.000 0.449 192 S N 1.508 117.285 115.700 0.128 0.000 2.513 192 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 192 S C -0.209 174.537 174.600 0.243 0.000 1.254 192 S CA -0.638 57.675 58.200 0.187 0.000 1.053 192 S CB 0.339 63.615 63.200 0.126 0.000 0.958 192 S HN 0.483 nan 8.310 nan 0.000 0.491 193 I N 3.123 123.897 120.570 0.341 0.000 2.362 193 I HA 0.338 4.507 4.170 -0.000 0.000 0.289 193 I C -0.211 176.099 176.117 0.321 0.000 0.994 193 I CA -0.328 61.144 61.300 0.287 0.000 1.158 193 I CB 1.903 39.994 38.000 0.152 0.000 1.315 193 I HN 0.643 nan 8.210 nan 0.000 0.451 194 T N 4.689 119.435 114.554 0.319 0.000 2.876 194 T HA 0.229 4.579 4.350 -0.000 0.000 0.289 194 T C -0.915 173.839 174.700 0.090 0.000 1.014 194 T CA -0.385 61.839 62.100 0.206 0.000 0.986 194 T CB 1.835 70.769 68.868 0.109 0.000 1.021 194 T HN 0.639 nan 8.240 nan 0.000 0.458 195 c N 4.278 122.770 118.600 -0.180 0.000 2.273 195 c HA 0.582 5.152 4.570 -0.000 0.000 0.328 195 c C -0.260 173.601 174.090 -0.383 0.000 1.275 195 c CA -0.841 55.092 56.329 -0.660 0.000 1.704 195 c CB -1.591 40.441 42.510 -0.797 0.000 2.326 195 c HN 0.929 nan 8.230 nan 0.000 0.517 196 N N 4.124 122.597 118.700 -0.378 0.000 2.437 196 N HA 0.564 5.304 4.740 -0.000 0.000 0.259 196 N C -1.183 174.182 175.510 -0.241 0.000 0.983 196 N CA -0.477 52.434 53.050 -0.231 0.000 0.937 196 N CB 1.680 40.075 38.487 -0.153 0.000 1.122 196 N HN 0.457 nan 8.380 nan 0.000 0.499 197 V N 1.218 121.014 119.914 -0.197 0.000 2.448 197 V HA 0.791 4.911 4.120 -0.000 0.000 0.295 197 V C -0.310 175.700 176.094 -0.141 0.000 1.025 197 V CA -0.797 61.388 62.300 -0.192 0.000 0.859 197 V CB 1.307 33.004 31.823 -0.210 0.000 0.988 197 V HN 0.788 nan 8.190 nan 0.000 0.431 198 A N 3.199 125.941 122.820 -0.130 0.000 2.342 198 A HA 0.718 5.038 4.320 -0.000 0.000 0.323 198 A C -0.659 176.888 177.584 -0.062 0.000 1.125 198 A CA -0.498 51.487 52.037 -0.088 0.000 0.785 198 A CB 0.882 19.832 19.000 -0.083 0.000 1.221 198 A HN 0.984 nan 8.150 nan 0.000 0.463 199 H N 4.231 123.207 119.070 -0.157 0.000 2.791 199 H HA 0.281 4.837 4.556 -0.000 0.000 0.272 199 H C -2.301 172.967 175.328 -0.101 0.000 1.188 199 H CA -1.878 54.071 56.048 -0.165 0.000 1.436 199 H CB 1.577 31.237 29.762 -0.170 0.000 1.467 199 H HN 0.374 nan 8.280 nan 0.000 0.500 200 P HA -0.157 nan 4.420 nan 0.000 0.216 200 P C 1.347 178.472 177.300 -0.292 0.000 1.150 200 P CA 1.770 64.737 63.100 -0.223 0.000 0.843 200 P CB 0.232 31.830 31.700 -0.169 0.000 0.787 201 A N -0.298 122.223 122.820 -0.498 0.000 2.015 201 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 201 A C 2.026 179.451 177.584 -0.265 0.000 1.163 201 A CA 1.950 53.764 52.037 -0.372 0.000 0.646 201 A CB -1.155 17.623 19.000 -0.369 0.000 0.806 201 A HN 0.343 nan 8.150 nan 0.000 0.448 202 S N -1.943 113.561 115.700 -0.328 0.000 2.602 202 S HA 0.297 4.766 4.470 -0.000 0.000 0.240 202 S C 0.558 175.140 174.600 -0.031 0.000 0.992 202 S CA 0.734 58.907 58.200 -0.044 0.000 0.971 202 S CB -0.429 62.886 63.200 0.191 0.000 0.855 202 S HN 0.833 nan 8.310 nan 0.000 0.481 203 S N 1.368 117.015 115.700 -0.088 0.000 3.427 203 S HA -0.149 4.320 4.470 -0.000 0.000 0.373 203 S C 0.014 174.601 174.600 -0.022 0.000 0.973 203 S CA 0.997 59.163 58.200 -0.055 0.000 1.218 203 S CB -1.833 61.342 63.200 -0.041 0.000 0.912 203 S HN 0.796 nan 8.310 nan 0.000 0.483 204 T N 2.460 117.012 114.554 -0.004 0.000 2.794 204 T HA 0.544 4.894 4.350 -0.000 0.000 0.280 204 T C -0.264 174.427 174.700 -0.015 0.000 0.987 204 T CA -0.584 61.522 62.100 0.010 0.000 0.993 204 T CB 1.643 70.543 68.868 0.055 0.000 0.939 204 T HN 0.403 nan 8.240 nan 0.000 0.449 205 K N 2.502 122.886 120.400 -0.028 0.000 2.482 205 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 205 K C -1.836 174.734 176.600 -0.049 0.000 0.936 205 K CA -0.622 55.638 56.287 -0.046 0.000 0.791 205 K CB 1.691 34.163 32.500 -0.047 0.000 1.213 205 K HN 0.389 nan 8.250 nan 0.000 0.428 206 V N 3.244 123.117 119.914 -0.069 0.000 2.925 206 V HA 0.404 4.524 4.120 -0.000 0.000 0.311 206 V C -1.084 174.959 176.094 -0.086 0.000 1.104 206 V CA -0.813 61.445 62.300 -0.070 0.000 0.954 206 V CB 2.291 34.067 31.823 -0.079 0.000 1.022 206 V HN 0.871 nan 8.190 nan 0.000 0.427 207 D N 2.798 123.159 120.400 -0.065 0.000 2.350 207 D HA 0.628 5.268 4.640 -0.000 0.000 0.238 207 D C -0.991 175.280 176.300 -0.048 0.000 0.989 207 D CA -0.716 53.244 54.000 -0.066 0.000 0.921 207 D CB 2.743 43.520 40.800 -0.037 0.000 1.297 207 D HN 0.324 nan 8.370 nan 0.000 0.490 208 K N 1.391 121.766 120.400 -0.042 0.000 2.695 208 K HA 0.131 4.451 4.320 -0.000 0.000 0.255 208 K C -1.242 175.389 176.600 0.052 0.000 1.016 208 K CA -0.554 55.733 56.287 0.001 0.000 0.928 208 K CB 1.124 33.612 32.500 -0.020 0.000 1.235 208 K HN 0.234 nan 8.250 nan 0.000 0.467 209 K N 5.243 125.696 120.400 0.088 0.000 2.298 209 K HA 0.238 4.558 4.320 -0.000 0.000 0.280 209 K C -0.173 176.540 176.600 0.188 0.000 1.032 209 K CA -0.551 55.823 56.287 0.145 0.000 0.958 209 K CB 0.510 33.087 32.500 0.129 0.000 0.978 209 K HN 0.562 nan 8.250 nan 0.000 0.472 210 I N 5.251 125.978 120.570 0.261 0.000 2.278 210 I HA 0.098 4.268 4.170 -0.000 0.000 0.296 210 I C 0.411 176.782 176.117 0.424 0.000 1.121 210 I CA 0.113 61.589 61.300 0.294 0.000 1.267 210 I CB 0.025 38.151 38.000 0.210 0.000 1.447 210 I HN 0.536 nan 8.210 nan 0.000 0.509 211 E N 7.511 127.894 120.200 0.306 0.000 2.301 211 E HA 0.370 4.720 4.350 -0.000 0.000 0.275 211 E C -2.148 174.634 176.600 0.304 0.000 1.030 211 E CA -1.625 54.926 56.400 0.253 0.000 0.852 211 E CB 0.996 30.782 29.700 0.143 0.000 1.060 211 E HN 0.286 nan 8.360 nan 0.000 0.401 212 P HA 0.134 nan 4.420 nan 0.000 0.271 212 P C 0.004 177.374 177.300 0.118 0.000 1.216 212 P CA -0.014 63.178 63.100 0.152 0.000 0.776 212 P CB 0.754 32.335 31.700 -0.198 0.000 0.881 213 R N 0.000 120.588 120.500 0.146 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.156 56.100 0.093 0.000 0.921 213 R CB 0.000 30.358 30.300 0.096 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535