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_B DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILKPSQTLSL TcSLSGFSLR TSGMGWIRQP SGKGLEWLAH DATA SEQUENCE IWWDDDKNYN PSLKSQLTIS KDTSRNQVFL KVDTADTATY YcVRRAHNXF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVCGX XTGSSVTLGc 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 0.000 175.913 176.000 -0.146 0.000 1.003 1 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 1 Q CB 0.000 28.807 28.738 0.115 0.000 1.108 2 V N -1.020 118.613 119.914 -0.469 0.000 3.113 2 V HA 1.049 5.169 4.120 0.000 0.000 0.316 2 V C 0.037 176.048 176.094 -0.138 0.000 1.125 2 V CA -0.011 62.098 62.300 -0.318 0.000 1.026 2 V CB 2.098 33.656 31.823 -0.442 0.000 1.080 2 V HN 1.925 nan 8.190 nan 0.000 0.444 3 T N 0.780 115.351 114.554 0.028 0.000 2.903 3 T HA 0.841 5.191 4.350 0.000 0.000 0.299 3 T C -1.227 173.537 174.700 0.107 0.000 1.093 3 T CA -0.704 61.443 62.100 0.078 0.000 1.002 3 T CB 1.558 70.465 68.868 0.065 0.000 1.127 3 T HN 0.884 nan 8.240 nan 0.000 0.488 4 L N 1.432 122.711 121.223 0.094 0.000 2.388 4 L HA 0.844 5.184 4.340 0.000 0.000 0.264 4 L C -1.073 175.821 176.870 0.040 0.000 0.998 4 L CA -0.885 53.983 54.840 0.048 0.000 0.817 4 L CB 2.356 44.425 42.059 0.018 0.000 1.338 4 L HN 0.692 nan 8.230 nan 0.000 0.414 5 K N 0.784 121.188 120.400 0.007 0.000 2.535 5 K HA 0.642 4.962 4.320 0.000 0.000 0.250 5 K C -1.321 175.304 176.600 0.041 0.000 0.948 5 K CA -0.753 55.555 56.287 0.035 0.000 0.796 5 K CB 1.776 34.293 32.500 0.030 0.000 1.216 5 K HN 0.308 nan 8.250 nan 0.000 0.432 6 E N 0.825 121.081 120.200 0.092 0.000 2.249 6 E HA 0.629 4.980 4.350 0.000 0.000 0.280 6 E C -0.638 176.037 176.600 0.125 0.000 1.016 6 E CA -0.600 55.904 56.400 0.173 0.000 0.830 6 E CB 1.481 31.337 29.700 0.261 0.000 1.081 6 E HN 0.582 nan 8.360 nan 0.000 0.395 7 S N 0.856 116.632 115.700 0.127 0.000 2.536 7 S HA 0.921 5.391 4.470 0.000 0.000 0.271 7 S C -0.099 174.533 174.600 0.055 0.000 1.134 7 S CA -0.277 57.967 58.200 0.073 0.000 0.897 7 S CB 1.856 65.091 63.200 0.059 0.000 1.094 7 S HN 0.858 nan 8.310 nan 0.000 0.473 8 G N 1.327 110.140 108.800 0.021 0.000 2.356 8 G HA2 0.430 4.390 3.960 0.000 0.000 0.288 8 G HA3 0.430 4.390 3.960 0.000 0.000 0.288 8 G C -3.364 171.521 174.900 -0.025 0.000 1.302 8 G CA -0.586 44.510 45.100 -0.007 0.000 0.887 8 G HN 0.793 nan 8.290 nan 0.000 0.521 9 P HA 0.273 nan 4.420 nan 0.000 0.264 9 P C 0.944 178.225 177.300 -0.033 0.000 1.193 9 P CA 0.742 63.824 63.100 -0.029 0.000 0.763 9 P CB 1.063 32.744 31.700 -0.033 0.000 0.810 10 G N 2.350 111.142 108.800 -0.012 0.000 2.777 10 G HA2 0.169 4.129 3.960 0.000 0.000 0.211 10 G HA3 0.169 4.129 3.960 0.000 0.000 0.211 10 G C 0.476 175.387 174.900 0.019 0.000 1.149 10 G CA 0.005 45.102 45.100 -0.005 0.000 0.785 10 G HN 0.496 nan 8.290 nan 0.000 0.536 11 I N 0.815 121.406 120.570 0.034 0.000 2.569 11 I HA 0.417 4.588 4.170 0.000 0.000 0.290 11 I C -1.144 175.014 176.117 0.068 0.000 1.088 11 I CA -0.986 60.368 61.300 0.091 0.000 1.047 11 I CB 2.251 40.335 38.000 0.139 0.000 1.237 11 I HN -0.068 nan 8.210 nan 0.000 0.421 12 L N 3.704 124.969 121.223 0.070 0.000 2.502 12 L HA 0.689 5.029 4.340 0.000 0.000 0.253 12 L C -1.042 175.847 176.870 0.031 0.000 1.070 12 L CA -1.129 53.732 54.840 0.035 0.000 0.871 12 L CB 0.941 42.997 42.059 -0.006 0.000 1.487 12 L HN 0.337 nan 8.230 nan 0.000 0.408 13 K N 0.156 120.559 120.400 0.004 0.000 2.118 13 K HA 0.666 4.986 4.320 0.000 0.000 0.254 13 K C -2.524 174.063 176.600 -0.021 0.000 0.961 13 K CA -1.665 54.612 56.287 -0.016 0.000 0.876 13 K CB 1.180 33.665 32.500 -0.025 0.000 1.077 13 K HN 0.421 nan 8.250 nan 0.000 0.440 14 P HA -0.137 nan 4.420 nan 0.000 0.265 14 P C 0.092 177.375 177.300 -0.027 0.000 1.187 14 P CA 0.751 63.835 63.100 -0.026 0.000 0.766 14 P CB 0.679 32.360 31.700 -0.032 0.000 0.820 15 S N -0.217 115.467 115.700 -0.026 0.000 2.154 15 S HA -0.208 4.262 4.470 0.000 0.000 0.247 15 S C 0.340 174.922 174.600 -0.031 0.000 1.170 15 S CA 0.536 58.719 58.200 -0.028 0.000 1.419 15 S CB -2.047 61.137 63.200 -0.027 0.000 1.768 15 S HN 0.553 nan 8.310 nan 0.000 0.587 16 Q N 1.406 121.187 119.800 -0.031 0.000 2.396 16 Q HA 0.488 4.828 4.340 0.000 0.000 0.221 16 Q C -0.354 175.619 176.000 -0.045 0.000 1.025 16 Q CA 0.416 56.199 55.803 -0.035 0.000 0.946 16 Q CB 0.523 29.243 28.738 -0.030 0.000 1.224 16 Q HN 0.462 nan 8.270 nan 0.000 0.539 17 T N 2.018 116.541 114.554 -0.052 0.000 2.733 17 T HA 0.288 4.638 4.350 0.000 0.000 0.294 17 T C -0.508 174.140 174.700 -0.085 0.000 0.956 17 T CA -0.539 61.520 62.100 -0.068 0.000 0.987 17 T CB 0.219 69.048 68.868 -0.065 0.000 0.920 17 T HN 0.256 nan 8.240 nan 0.000 0.470 18 L N 4.211 125.366 121.223 -0.114 0.000 2.313 18 L HA 0.509 4.849 4.340 0.000 0.000 0.282 18 L C -0.276 176.483 176.870 -0.185 0.000 1.092 18 L CA 0.461 55.203 54.840 -0.164 0.000 0.831 18 L CB 0.497 42.416 42.059 -0.233 0.000 1.159 18 L HN 0.484 nan 8.230 nan 0.000 0.442 19 S N 6.353 121.957 115.700 -0.161 0.000 2.561 19 S HA 0.714 5.184 4.470 0.000 0.000 0.303 19 S C -0.710 173.812 174.600 -0.129 0.000 1.110 19 S CA -0.567 57.551 58.200 -0.138 0.000 1.034 19 S CB 1.166 64.317 63.200 -0.082 0.000 1.010 19 S HN 0.570 nan 8.310 nan 0.000 0.482 20 L N 2.437 123.562 121.223 -0.163 0.000 2.386 20 L HA 0.598 4.939 4.340 0.000 0.000 0.271 20 L C -0.317 176.616 176.870 0.105 0.000 0.993 20 L CA -0.623 54.146 54.840 -0.119 0.000 0.819 20 L CB 2.400 44.225 42.059 -0.391 0.000 1.294 20 L HN 0.507 nan 8.230 nan 0.000 0.414 21 T N 0.536 115.209 114.554 0.199 0.000 2.859 21 T HA 0.256 4.606 4.350 0.000 0.000 0.281 21 T C -0.756 174.059 174.700 0.191 0.000 1.005 21 T CA -0.340 61.855 62.100 0.158 0.000 1.025 21 T CB 1.663 70.601 68.868 0.117 0.000 0.977 21 T HN 0.584 nan 8.240 nan 0.000 0.458 22 c N 3.675 122.302 118.600 0.045 0.000 2.271 22 c HA 0.610 5.180 4.570 0.000 0.000 0.323 22 c C 0.329 174.310 174.090 -0.181 0.000 1.245 22 c CA -0.521 55.757 56.329 -0.085 0.000 1.548 22 c CB -1.137 41.175 42.510 -0.329 0.000 2.214 22 c HN 0.907 nan 8.230 nan 0.000 0.477 23 S N 6.435 122.065 115.700 -0.116 0.000 2.513 23 S HA 0.584 5.054 4.470 0.000 0.000 0.276 23 S C -0.393 174.131 174.600 -0.128 0.000 1.254 23 S CA -0.364 57.761 58.200 -0.123 0.000 1.053 23 S CB 0.594 63.753 63.200 -0.069 0.000 0.958 23 S HN 0.703 nan 8.310 nan 0.000 0.491 24 L N 2.796 123.901 121.223 -0.196 0.000 2.331 24 L HA 0.755 5.095 4.340 0.000 0.000 0.275 24 L C 0.115 176.829 176.870 -0.260 0.000 1.022 24 L CA -0.580 54.097 54.840 -0.272 0.000 0.812 24 L CB 1.766 43.474 42.059 -0.586 0.000 1.257 24 L HN 0.763 nan 8.230 nan 0.000 0.435 25 S N -0.678 114.912 115.700 -0.184 0.000 2.537 25 S HA 0.750 5.221 4.470 0.000 0.000 0.270 25 S C 0.133 174.722 174.600 -0.018 0.000 1.142 25 S CA -0.003 58.119 58.200 -0.131 0.000 0.870 25 S CB 1.986 65.151 63.200 -0.059 0.000 1.112 25 S HN 1.133 nan 8.310 nan 0.000 0.466 26 G N 0.713 109.502 108.800 -0.017 0.000 2.176 26 G HA2 -0.047 3.913 3.960 0.000 0.000 0.232 26 G HA3 -0.047 3.913 3.960 0.000 0.000 0.232 26 G C -0.185 174.829 174.900 0.190 0.000 0.986 26 G CA 0.398 45.540 45.100 0.069 0.000 0.643 26 G HN 2.038 nan 8.290 nan 0.000 0.522 27 F N -1.508 118.382 119.950 -0.101 0.000 2.817 27 F HA 0.812 5.339 4.527 0.000 0.000 0.317 27 F C -0.597 175.168 175.800 -0.059 0.000 1.168 27 F CA -0.761 57.188 58.000 -0.085 0.000 0.911 27 F CB 1.095 40.031 39.000 -0.107 0.000 1.337 27 F HN 0.599 nan 8.300 nan 0.000 0.464 28 S N 0.876 116.565 115.700 -0.019 0.000 2.521 28 S HA 0.501 4.971 4.470 0.000 0.000 0.295 28 S C 0.146 174.765 174.600 0.032 0.000 1.098 28 S CA -0.799 57.336 58.200 -0.109 0.000 0.999 28 S CB 1.594 64.778 63.200 -0.027 0.000 1.034 28 S HN 0.890 nan 8.310 nan 0.000 0.483 29 L N 3.680 124.886 121.223 -0.028 0.000 2.265 29 L HA -0.048 4.292 4.340 0.000 0.000 0.215 29 L C 2.423 179.414 176.870 0.201 0.000 1.117 29 L CA 1.175 56.079 54.840 0.106 0.000 0.782 29 L CB -0.295 41.789 42.059 0.041 0.000 0.914 29 L HN 0.748 nan 8.230 nan 0.000 0.441 30 R N -1.657 118.933 120.500 0.150 0.000 2.310 30 R HA 0.092 4.432 4.340 0.000 0.000 0.202 30 R C 0.424 176.835 176.300 0.185 0.000 0.933 30 R CA 0.043 56.262 56.100 0.198 0.000 1.054 30 R CB -0.712 29.666 30.300 0.129 0.000 0.985 30 R HN -0.010 nan 8.270 nan 0.000 0.489 31 T N 1.546 116.168 114.554 0.113 0.000 2.834 31 T HA 0.039 4.389 4.350 0.000 0.000 0.298 31 T C 0.005 174.555 174.700 -0.251 0.000 0.966 31 T CA 0.024 62.118 62.100 -0.011 0.000 1.141 31 T CB 1.404 70.283 68.868 0.019 0.000 0.905 31 T HN 0.172 nan 8.240 nan 0.000 0.535 32 S N 2.183 117.585 115.700 -0.496 0.000 2.549 32 S HA 0.343 4.813 4.470 0.000 0.000 0.286 32 S C 0.949 175.107 174.600 -0.736 0.000 1.314 32 S CA -0.671 56.856 58.200 -1.122 0.000 1.062 32 S CB 0.134 62.963 63.200 -0.618 0.000 0.865 32 S HN 0.869 nan 8.310 nan 0.000 0.498 33 G N 4.732 113.025 108.800 -0.844 0.000 3.444 33 G HA2 0.434 4.394 3.960 0.000 0.000 0.315 33 G HA3 0.434 4.394 3.960 0.000 0.000 0.315 33 G C -0.240 174.564 174.900 -0.159 0.000 1.079 33 G CA -0.509 43.730 45.100 -1.436 0.000 1.500 33 G HN 0.625 nan 8.290 nan 0.000 0.518 34 M N 1.543 121.160 119.600 0.028 0.000 2.157 34 M HA 0.652 5.132 4.480 0.000 0.000 0.304 34 M C 0.828 177.449 176.300 0.535 0.000 1.171 34 M CA 0.928 56.399 55.300 0.285 0.000 1.157 34 M CB 1.123 33.871 32.600 0.247 0.000 1.403 34 M HN 0.489 nan 8.290 nan 0.000 0.473 35 G N 0.031 108.524 108.800 -0.512 0.000 2.348 35 G HA2 0.452 4.412 3.960 0.000 0.000 0.296 35 G HA3 0.452 4.412 3.960 0.000 0.000 0.296 35 G C -2.478 172.153 174.900 -0.450 0.000 1.258 35 G CA -0.912 44.043 45.100 -0.242 0.000 0.868 35 G HN 0.681 nan 8.290 nan 0.000 0.488 36 W N -0.480 120.740 121.300 -0.134 0.000 3.129 36 W HA 0.771 5.431 4.660 0.000 0.000 0.333 36 W C -0.498 175.913 176.519 -0.180 0.000 1.141 36 W CA -0.624 56.651 57.345 -0.117 0.000 1.224 36 W CB 2.196 31.614 29.460 -0.068 0.000 1.393 36 W HN 0.365 nan 8.180 nan 0.000 0.499 37 I N 3.520 124.196 120.570 0.177 0.000 2.647 37 I HA 0.551 4.721 4.170 0.000 0.000 0.295 37 I C -0.200 176.040 176.117 0.204 0.000 1.078 37 I CA -1.336 60.043 61.300 0.132 0.000 1.048 37 I CB 2.163 40.194 38.000 0.052 0.000 1.239 37 I HN 0.450 nan 8.210 nan 0.000 0.421 38 R N 4.364 124.890 120.500 0.043 0.000 2.888 38 R HA 0.704 5.045 4.340 0.000 0.000 0.266 38 R C -1.352 174.939 176.300 -0.015 0.000 1.020 38 R CA -0.891 55.110 56.100 -0.166 0.000 0.963 38 R CB 2.282 32.128 30.300 -0.757 0.000 1.197 38 R HN 0.638 nan 8.270 nan 0.000 0.481 39 Q N 1.734 121.508 119.800 -0.043 0.000 2.374 39 Q HA 0.377 4.717 4.340 0.000 0.000 0.250 39 Q C -2.627 173.372 176.000 -0.001 0.000 0.918 39 Q CA -2.083 53.749 55.803 0.048 0.000 0.778 39 Q CB 2.539 31.390 28.738 0.189 0.000 1.328 39 Q HN 0.455 nan 8.270 nan 0.000 0.445 40 P HA -0.027 nan 4.420 nan 0.000 0.269 40 P C -0.498 176.826 177.300 0.041 0.000 1.209 40 P CA 0.034 63.147 63.100 0.021 0.000 0.776 40 P CB 0.987 32.705 31.700 0.029 0.000 0.876 41 S N 1.807 117.537 115.700 0.050 0.000 2.552 41 S HA 0.285 4.755 4.470 0.000 0.000 0.289 41 S C 1.527 176.159 174.600 0.053 0.000 1.304 41 S CA 0.881 59.113 58.200 0.053 0.000 1.063 41 S CB -1.177 62.059 63.200 0.060 0.000 0.848 41 S HN 0.894 nan 8.310 nan 0.000 0.499 42 G N 3.564 112.394 108.800 0.050 0.000 2.180 42 G HA2 -0.259 3.701 3.960 0.000 0.000 0.263 42 G HA3 -0.259 3.701 3.960 0.000 0.000 0.263 42 G C 0.067 174.993 174.900 0.043 0.000 0.989 42 G CA 1.091 46.219 45.100 0.046 0.000 0.692 42 G HN 0.731 nan 8.290 nan 0.000 0.526 43 K N -0.761 119.665 120.400 0.045 0.000 2.331 43 K HA 0.648 4.968 4.320 0.000 0.000 0.238 43 K C 1.126 177.755 176.600 0.048 0.000 1.058 43 K CA -0.551 55.762 56.287 0.044 0.000 0.871 43 K CB 1.238 33.763 32.500 0.043 0.000 1.292 43 K HN 0.191 nan 8.250 nan 0.000 0.470 44 G N 0.312 109.142 108.800 0.050 0.000 2.516 44 G HA2 0.353 4.313 3.960 0.000 0.000 0.276 44 G HA3 0.353 4.313 3.960 0.000 0.000 0.276 44 G C -0.610 174.336 174.900 0.077 0.000 1.390 44 G CA -0.632 44.502 45.100 0.058 0.000 1.050 44 G HN 0.299 nan 8.290 nan 0.000 0.519 45 L N -0.355 120.925 121.223 0.095 0.000 2.309 45 L HA 0.478 4.818 4.340 0.000 0.000 0.282 45 L C 0.099 177.058 176.870 0.148 0.000 1.036 45 L CA -0.356 54.564 54.840 0.134 0.000 0.806 45 L CB 1.836 43.988 42.059 0.155 0.000 1.220 45 L HN 0.588 nan 8.230 nan 0.000 0.429 46 E N 2.494 122.785 120.200 0.152 0.000 2.255 46 E HA 0.129 4.479 4.350 0.000 0.000 0.256 46 E C -1.556 175.168 176.600 0.206 0.000 0.887 46 E CA -0.765 55.733 56.400 0.162 0.000 0.782 46 E CB 1.095 30.851 29.700 0.095 0.000 1.214 46 E HN 0.505 nan 8.360 nan 0.000 0.417 47 W N 6.642 127.994 121.300 0.087 0.000 2.253 47 W HA 0.168 4.828 4.660 0.000 0.000 0.322 47 W C -0.363 176.227 176.519 0.119 0.000 1.342 47 W CA -0.012 57.389 57.345 0.092 0.000 1.218 47 W CB 0.568 30.096 29.460 0.114 0.000 1.205 47 W HN 0.678 nan 8.180 nan 0.000 0.551 48 L N 4.540 125.353 121.223 -0.684 0.000 2.356 48 L HA 0.547 4.887 4.340 0.000 0.000 0.193 48 L C 0.935 177.194 176.870 -1.018 0.000 1.087 48 L CA 0.352 54.840 54.840 -0.587 0.000 0.817 48 L CB -0.848 41.098 42.059 -0.189 0.000 1.035 48 L HN 0.513 nan 8.230 nan 0.000 0.482 49 A N -1.751 120.406 122.820 -1.105 0.000 2.601 49 A HA 0.679 4.999 4.320 0.000 0.000 0.291 49 A C -1.930 175.494 177.584 -0.266 0.000 1.075 49 A CA -0.335 51.244 52.037 -0.763 0.000 0.671 49 A CB 1.296 20.053 19.000 -0.405 0.000 1.277 49 A HN 0.247 nan 8.150 nan 0.000 0.417 50 H N -0.796 118.174 119.070 -0.166 0.000 2.930 50 H HA 0.777 5.333 4.556 0.000 0.000 0.371 50 H C -1.631 173.518 175.328 -0.297 0.000 1.169 50 H CA -0.268 55.702 56.048 -0.131 0.000 1.157 50 H CB 1.550 31.327 29.762 0.025 0.000 1.789 50 H HN 0.762 nan 8.280 nan 0.000 0.547 51 I N 3.549 123.739 120.570 -0.634 0.000 2.582 51 I HA 0.325 4.495 4.170 0.000 0.000 0.292 51 I C -1.323 174.505 176.117 -0.482 0.000 1.066 51 I CA -0.599 60.468 61.300 -0.389 0.000 1.053 51 I CB 1.065 38.966 38.000 -0.165 0.000 1.241 51 I HN 0.583 nan 8.210 nan 0.000 0.421 52 W N 5.543 126.877 121.300 0.057 0.000 2.576 52 W HA 0.322 4.982 4.660 0.000 0.000 0.360 52 W C 0.645 177.251 176.519 0.146 0.000 1.109 52 W CA -0.474 56.974 57.345 0.172 0.000 1.237 52 W CB 0.523 30.049 29.460 0.109 0.000 1.369 52 W HN 0.684 nan 8.180 nan 0.000 0.609 53 W N 1.133 122.647 121.300 0.356 0.000 2.331 53 W HA -0.252 4.408 4.660 0.000 0.000 0.291 53 W C 1.305 177.930 176.519 0.176 0.000 1.214 53 W CA 1.809 59.283 57.345 0.214 0.000 1.228 53 W CB -0.439 29.138 29.460 0.196 0.000 1.135 53 W HN 0.300 nan 8.180 nan 0.000 0.537 54 D N -0.469 119.428 120.400 -0.838 0.000 2.325 54 D HA -0.042 4.598 4.640 0.000 0.000 0.225 54 D C 0.342 176.468 176.300 -0.291 0.000 1.096 54 D CA 0.824 54.352 54.000 -0.787 0.000 0.844 54 D CB -0.791 39.274 40.800 -1.226 0.000 0.925 54 D HN 0.243 nan 8.370 nan 0.000 0.513 55 D N -1.003 119.334 120.400 -0.105 0.000 2.792 55 D HA -0.183 4.457 4.640 0.000 0.000 0.192 55 D C -0.539 175.788 176.300 0.044 0.000 1.007 55 D CA 1.199 55.197 54.000 -0.003 0.000 1.020 55 D CB -1.650 39.143 40.800 -0.011 0.000 1.089 55 D HN 0.376 nan 8.370 nan 0.000 0.438 56 D N 0.635 121.063 120.400 0.046 0.000 2.419 56 D HA 0.321 4.961 4.640 0.000 0.000 0.236 56 D C 0.336 176.809 176.300 0.288 0.000 1.165 56 D CA 0.719 54.807 54.000 0.146 0.000 0.882 56 D CB 0.565 41.420 40.800 0.091 0.000 1.201 56 D HN 0.053 nan 8.370 nan 0.000 0.443 57 K N 1.521 122.061 120.400 0.232 0.000 2.498 57 K HA 0.418 4.738 4.320 0.000 0.000 0.254 57 K C -1.154 175.531 176.600 0.141 0.000 0.933 57 K CA -0.946 55.402 56.287 0.101 0.000 0.806 57 K CB 1.650 34.138 32.500 -0.020 0.000 1.301 57 K HN 0.339 nan 8.250 nan 0.000 0.432 58 N N 2.174 120.946 118.700 0.120 0.000 2.342 58 N HA 0.357 5.097 4.740 0.000 0.000 0.293 58 N C -1.363 174.203 175.510 0.092 0.000 1.026 58 N CA -0.405 52.807 53.050 0.269 0.000 0.857 58 N CB 1.396 40.202 38.487 0.531 0.000 1.256 58 N HN 0.410 nan 8.380 nan 0.000 0.484 59 Y N 0.135 120.614 120.300 0.299 0.000 2.446 59 Y HA 0.231 4.781 4.550 0.000 0.000 0.345 59 Y C 0.595 176.633 175.900 0.230 0.000 0.984 59 Y CA -1.052 57.124 58.100 0.128 0.000 1.058 59 Y CB 1.522 40.027 38.460 0.076 0.000 1.220 59 Y HN 0.401 nan 8.280 nan 0.000 0.455 60 N N 4.865 123.725 118.700 0.266 0.000 2.431 60 N HA 0.085 4.825 4.740 0.000 0.000 0.265 60 N C -1.868 173.781 175.510 0.231 0.000 1.184 60 N CA -1.564 51.691 53.050 0.341 0.000 0.943 60 N CB 1.047 39.678 38.487 0.239 0.000 1.080 60 N HN 0.393 nan 8.380 nan 0.000 0.477 61 P HA 0.051 nan 4.420 nan 0.000 0.241 61 P C -0.212 177.150 177.300 0.104 0.000 1.191 61 P CA 0.386 63.569 63.100 0.138 0.000 0.771 61 P CB 0.356 32.135 31.700 0.131 0.000 0.929 62 S N 0.279 116.053 115.700 0.123 0.000 2.526 62 S HA 0.329 4.799 4.470 0.000 0.000 0.247 62 S C 0.467 175.116 174.600 0.082 0.000 1.076 62 S CA -0.460 57.798 58.200 0.098 0.000 1.105 62 S CB -0.737 62.529 63.200 0.111 0.000 0.793 62 S HN 0.098 nan 8.310 nan 0.000 0.458 63 L N -3.289 117.973 121.223 0.066 0.000 2.397 63 L HA 0.752 5.092 4.340 0.000 0.000 0.251 63 L C 0.713 177.600 176.870 0.028 0.000 1.064 63 L CA -1.213 53.657 54.840 0.049 0.000 0.859 63 L CB 0.462 42.552 42.059 0.052 0.000 1.468 63 L HN -0.393 nan 8.230 nan 0.000 0.411 64 K N 0.252 120.665 120.400 0.023 0.000 1.965 64 K HA 0.186 4.506 4.320 0.000 0.000 0.220 64 K C 0.189 176.788 176.600 -0.002 0.000 1.046 64 K CA 1.872 58.166 56.287 0.012 0.000 0.974 64 K CB -0.406 32.102 32.500 0.014 0.000 0.738 64 K HN 0.824 nan 8.250 nan 0.000 0.444 65 S N -1.963 113.732 115.700 -0.009 0.000 3.611 65 S HA -0.005 4.465 4.470 0.000 0.000 0.843 65 S C -1.194 173.392 174.600 -0.024 0.000 0.399 65 S CA 0.432 58.629 58.200 -0.005 0.000 1.357 65 S CB -1.793 61.415 63.200 0.015 0.000 0.758 65 S HN 0.462 nan 8.310 nan 0.000 1.083 66 Q N 4.312 124.089 119.800 -0.040 0.000 2.369 66 Q HA 0.615 4.955 4.340 0.000 0.000 0.247 66 Q C -0.024 175.930 176.000 -0.078 0.000 1.083 66 Q CA 0.109 55.871 55.803 -0.068 0.000 0.905 66 Q CB 0.239 28.939 28.738 -0.064 0.000 1.305 66 Q HN 0.710 nan 8.270 nan 0.000 0.465 67 L N 1.851 123.013 121.223 -0.100 0.000 2.325 67 L HA 0.667 5.007 4.340 0.000 0.000 0.279 67 L C 0.121 176.961 176.870 -0.051 0.000 1.054 67 L CA -0.788 54.022 54.840 -0.050 0.000 0.804 67 L CB 2.232 44.319 42.059 0.046 0.000 1.200 67 L HN 0.592 nan 8.230 nan 0.000 0.436 68 T N 3.690 118.273 114.554 0.048 0.000 2.841 68 T HA 0.503 4.853 4.350 0.000 0.000 0.285 68 T C -0.586 174.229 174.700 0.191 0.000 0.991 68 T CA -0.303 61.885 62.100 0.146 0.000 0.966 68 T CB 1.816 70.710 68.868 0.043 0.000 0.962 68 T HN 0.369 nan 8.240 nan 0.000 0.438 69 I N 3.377 124.129 120.570 0.303 0.000 2.460 69 I HA 0.732 4.902 4.170 0.000 0.000 0.298 69 I C -0.180 176.045 176.117 0.179 0.000 0.989 69 I CA 0.004 61.409 61.300 0.176 0.000 1.173 69 I CB 1.037 39.067 38.000 0.051 0.000 1.338 69 I HN 0.841 nan 8.210 nan 0.000 0.456 70 S N 6.014 121.848 115.700 0.224 0.000 2.643 70 S HA 0.686 5.156 4.470 0.000 0.000 0.270 70 S C -1.380 173.407 174.600 0.312 0.000 1.166 70 S CA -0.981 57.353 58.200 0.225 0.000 0.815 70 S CB 1.979 65.292 63.200 0.188 0.000 1.139 70 S HN 0.754 nan 8.310 nan 0.000 0.472 71 K N -0.182 120.388 120.400 0.284 0.000 2.532 71 K HA 0.610 4.930 4.320 0.000 0.000 0.265 71 K C -2.202 174.574 176.600 0.293 0.000 0.948 71 K CA -0.725 55.716 56.287 0.256 0.000 0.842 71 K CB 2.047 34.608 32.500 0.102 0.000 1.392 71 K HN 0.511 nan 8.250 nan 0.000 0.436 72 D N 2.030 122.612 120.400 0.304 0.000 2.464 72 D HA 0.091 4.732 4.640 0.000 0.000 0.243 72 D C 0.273 176.636 176.300 0.106 0.000 1.104 72 D CA -0.262 53.879 54.000 0.234 0.000 0.883 72 D CB 2.012 43.021 40.800 0.349 0.000 1.050 72 D HN 0.691 nan 8.370 nan 0.000 0.524 73 T N 1.542 116.143 114.554 0.079 0.000 2.788 73 T HA -0.145 4.205 4.350 0.000 0.000 0.268 73 T C 1.666 176.382 174.700 0.026 0.000 1.044 73 T CA 2.158 64.286 62.100 0.046 0.000 1.139 73 T CB 0.215 69.118 68.868 0.059 0.000 0.867 73 T HN 0.402 nan 8.240 nan 0.000 0.454 74 S N 0.804 116.525 115.700 0.035 0.000 2.428 74 S HA 0.076 4.546 4.470 0.000 0.000 0.230 74 S C 1.940 176.546 174.600 0.010 0.000 1.014 74 S CA 0.365 58.578 58.200 0.021 0.000 0.957 74 S CB -0.233 62.983 63.200 0.026 0.000 0.784 74 S HN 0.530 nan 8.310 nan 0.000 0.499 75 R N 1.291 121.803 120.500 0.020 0.000 2.334 75 R HA 0.277 4.617 4.340 0.000 0.000 0.216 75 R C -0.046 176.228 176.300 -0.042 0.000 0.905 75 R CA -0.051 56.053 56.100 0.006 0.000 1.064 75 R CB -0.281 30.049 30.300 0.050 0.000 1.046 75 R HN 0.459 nan 8.270 nan 0.000 0.508 76 N N 1.823 120.485 118.700 -0.063 0.000 2.727 76 N HA -0.202 4.538 4.740 0.000 0.000 0.251 76 N C -1.182 174.216 175.510 -0.187 0.000 1.040 76 N CA 0.416 53.382 53.050 -0.141 0.000 0.712 76 N CB -0.280 38.092 38.487 -0.191 0.000 0.912 76 N HN 0.378 nan 8.380 nan 0.000 0.545 77 Q N 0.023 119.719 119.800 -0.174 0.000 2.372 77 Q HA 0.662 5.002 4.340 0.000 0.000 0.273 77 Q C -0.920 174.806 176.000 -0.457 0.000 1.078 77 Q CA -0.774 54.821 55.803 -0.347 0.000 0.806 77 Q CB 2.837 31.344 28.738 -0.385 0.000 1.332 77 Q HN 0.078 nan 8.270 nan 0.000 0.435 78 V N 2.298 121.882 119.914 -0.550 0.000 2.769 78 V HA 0.632 4.752 4.120 0.000 0.000 0.312 78 V C -1.121 174.707 176.094 -0.442 0.000 1.061 78 V CA -0.631 61.458 62.300 -0.351 0.000 0.931 78 V CB 1.427 33.147 31.823 -0.171 0.000 1.010 78 V HN 0.589 nan 8.190 nan 0.000 0.433 79 F N 3.120 123.237 119.950 0.278 0.000 2.588 79 F HA 0.767 5.295 4.527 0.000 0.000 0.314 79 F C -0.519 175.357 175.800 0.127 0.000 1.069 79 F CA -0.812 57.319 58.000 0.218 0.000 0.931 79 F CB 1.946 40.988 39.000 0.070 0.000 1.260 79 F HN 0.298 nan 8.300 nan 0.000 0.465 80 L N 2.757 123.923 121.223 -0.095 0.000 2.362 80 L HA 0.630 4.970 4.340 0.000 0.000 0.275 80 L C -1.018 175.674 176.870 -0.298 0.000 0.998 80 L CA -0.410 54.129 54.840 -0.502 0.000 0.820 80 L CB 1.639 42.787 42.059 -1.518 0.000 1.270 80 L HN 0.675 nan 8.230 nan 0.000 0.415 81 K N 4.169 124.455 120.400 -0.190 0.000 2.385 81 K HA 0.915 5.235 4.320 0.000 0.000 0.248 81 K C -1.734 174.780 176.600 -0.144 0.000 0.955 81 K CA -0.634 55.562 56.287 -0.151 0.000 0.816 81 K CB 2.105 34.551 32.500 -0.089 0.000 1.250 81 K HN 0.639 nan 8.250 nan 0.000 0.434 82 V N -0.629 119.266 119.914 -0.031 0.000 3.216 82 V HA 0.481 4.601 4.120 0.000 0.000 0.273 82 V C -2.125 173.962 176.094 -0.011 0.000 1.664 82 V CA -1.003 61.285 62.300 -0.020 0.000 1.021 82 V CB 1.555 33.362 31.823 -0.026 0.000 1.250 82 V HN 1.016 nan 8.190 nan 0.000 0.463 83 D N 0.532 120.933 120.400 0.002 0.000 2.523 83 D HA 0.395 5.035 4.640 0.000 0.000 0.236 83 D C 1.123 177.433 176.300 0.016 0.000 1.094 83 D CA 0.309 54.310 54.000 0.002 0.000 0.942 83 D CB 1.882 42.681 40.800 -0.001 0.000 1.447 83 D HN 1.163 nan 8.370 nan 0.000 0.479 84 T N -1.521 113.038 114.554 0.009 0.000 2.755 84 T HA -0.272 4.078 4.350 0.000 0.000 0.266 84 T C 1.855 176.579 174.700 0.040 0.000 1.041 84 T CA 1.950 64.062 62.100 0.019 0.000 1.147 84 T CB -0.732 68.135 68.868 -0.002 0.000 0.847 84 T HN 0.575 nan 8.240 nan 0.000 0.478 85 A N 1.530 124.371 122.820 0.035 0.000 2.168 85 A HA 0.029 4.349 4.320 0.000 0.000 0.215 85 A C 1.929 179.550 177.584 0.062 0.000 1.152 85 A CA 1.066 53.128 52.037 0.042 0.000 0.716 85 A CB -0.335 18.683 19.000 0.031 0.000 0.794 85 A HN 0.518 nan 8.150 nan 0.000 0.465 86 D N 0.167 120.615 120.400 0.080 0.000 2.349 86 D HA 0.000 4.640 4.640 0.000 0.000 0.224 86 D C -0.014 176.406 176.300 0.201 0.000 1.029 86 D CA 0.527 54.611 54.000 0.139 0.000 0.879 86 D CB -0.177 40.694 40.800 0.118 0.000 0.906 86 D HN 0.201 nan 8.370 nan 0.000 0.528 87 T N 1.498 116.137 114.554 0.141 0.000 2.784 87 T HA 0.435 4.785 4.350 0.000 0.000 0.291 87 T C 0.224 175.005 174.700 0.136 0.000 0.942 87 T CA -0.021 62.173 62.100 0.157 0.000 1.161 87 T CB 0.848 69.796 68.868 0.133 0.000 0.885 87 T HN 0.134 nan 8.240 nan 0.000 0.534 88 A N 3.251 126.176 122.820 0.175 0.000 2.544 88 A HA 0.626 4.947 4.320 0.000 0.000 0.291 88 A C -0.278 177.343 177.584 0.061 0.000 1.055 88 A CA -1.036 51.019 52.037 0.029 0.000 0.651 88 A CB 0.807 19.677 19.000 -0.217 0.000 1.296 88 A HN 0.526 nan 8.150 nan 0.000 0.431 89 T N 1.612 116.128 114.554 -0.062 0.000 2.794 89 T HA 0.523 4.873 4.350 0.000 0.000 0.296 89 T C -1.095 173.438 174.700 -0.278 0.000 0.949 89 T CA 0.790 62.812 62.100 -0.129 0.000 1.101 89 T CB -0.273 68.461 68.868 -0.223 0.000 0.905 89 T HN 0.318 nan 8.240 nan 0.000 0.516 90 Y N 2.229 122.415 120.300 -0.191 0.000 2.341 90 Y HA 0.474 5.024 4.550 0.000 0.000 0.337 90 Y C -0.380 175.485 175.900 -0.057 0.000 1.014 90 Y CA -1.020 57.062 58.100 -0.029 0.000 1.111 90 Y CB 0.959 39.447 38.460 0.047 0.000 1.194 90 Y HN 0.565 nan 8.280 nan 0.000 0.462 91 Y N 1.798 122.328 120.300 0.383 0.000 2.364 91 Y HA 0.499 5.050 4.550 0.000 0.000 0.340 91 Y C 0.064 176.003 175.900 0.065 0.000 0.975 91 Y CA -1.468 56.787 58.100 0.257 0.000 1.089 91 Y CB 1.229 39.855 38.460 0.275 0.000 1.192 91 Y HN 0.705 nan 8.280 nan 0.000 0.454 92 c N 2.256 120.782 118.600 -0.124 0.000 2.370 92 c HA 0.971 5.541 4.570 0.000 0.000 0.354 92 c C -0.048 173.801 174.090 -0.401 0.000 1.218 92 c CA -1.067 54.850 56.329 -0.687 0.000 2.154 92 c CB 0.014 41.765 42.510 -1.265 0.000 2.391 92 c HN 0.736 nan 8.230 nan 0.000 0.540 93 V N 0.295 119.916 119.914 -0.487 0.000 2.888 93 V HA 0.644 4.764 4.120 0.000 0.000 0.309 93 V C -0.438 175.534 176.094 -0.204 0.000 1.114 93 V CA -0.861 61.162 62.300 -0.462 0.000 0.940 93 V CB 1.402 32.642 31.823 -0.970 0.000 1.021 93 V HN 1.132 nan 8.190 nan 0.000 0.426 94 R N 2.106 122.550 120.500 -0.093 0.000 2.410 94 R HA 0.684 5.024 4.340 0.000 0.000 0.288 94 R C -0.310 176.068 176.300 0.131 0.000 1.051 94 R CA -0.637 55.442 56.100 -0.035 0.000 1.021 94 R CB 1.017 31.200 30.300 -0.195 0.000 1.032 94 R HN 0.907 nan 8.270 nan 0.000 0.481 95 R N 2.617 123.221 120.500 0.174 0.000 2.810 95 R HA 0.280 4.620 4.340 0.000 0.000 0.280 95 R C -1.579 174.858 176.300 0.228 0.000 1.517 95 R CA -0.271 55.899 56.100 0.117 0.000 1.063 95 R CB 1.302 31.551 30.300 -0.085 0.000 1.275 95 R HN 0.739 nan 8.270 nan 0.000 0.464 96 A N 2.619 125.557 122.820 0.198 0.000 2.304 96 A HA 0.321 4.642 4.320 0.000 0.000 0.271 96 A C -0.940 176.871 177.584 0.379 0.000 1.091 96 A CA -0.272 51.957 52.037 0.321 0.000 0.812 96 A CB 0.582 19.652 19.000 0.118 0.000 1.056 96 A HN 0.788 nan 8.150 nan 0.000 0.489 97 H N 0.837 120.049 119.070 0.237 0.000 3.013 97 H HA 0.484 5.040 4.556 0.000 0.000 0.326 97 H C 0.419 175.713 175.328 -0.057 0.000 0.973 97 H CA 0.648 56.728 56.048 0.054 0.000 1.369 97 H CB 0.475 30.205 29.762 -0.053 0.000 1.598 97 H HN 1.546 nan 8.280 nan 0.000 0.518 101 A N 0.171 122.979 122.820 -0.020 0.000 1.968 101 A HA 0.057 4.377 4.320 0.000 0.000 0.217 101 A C 0.089 177.527 177.584 -0.243 0.000 1.169 101 A CA 1.299 53.185 52.037 -0.251 0.000 0.638 101 A CB -0.207 18.384 19.000 -0.682 0.000 0.812 101 A HN 0.523 nan 8.150 nan 0.000 0.446 102 Y N -1.700 118.664 120.300 0.107 0.000 2.345 102 Y HA 0.457 5.008 4.550 0.000 0.000 0.331 102 Y C -0.905 175.006 175.900 0.019 0.000 0.959 102 Y CA -0.999 57.153 58.100 0.088 0.000 1.204 102 Y CB 0.703 39.147 38.460 -0.026 0.000 1.135 102 Y HN 0.267 nan 8.280 nan 0.000 0.477 103 W N 1.570 122.932 121.300 0.103 0.000 2.551 103 W HA 0.668 5.328 4.660 0.000 0.000 0.330 103 W C 0.588 177.155 176.519 0.080 0.000 1.063 103 W CA -0.983 56.382 57.345 0.033 0.000 1.222 103 W CB 1.464 30.887 29.460 -0.061 0.000 1.349 103 W HN 0.662 nan 8.180 nan 0.000 0.536 104 G N 0.836 109.809 108.800 0.287 0.000 2.667 104 G HA2 0.145 4.105 3.960 0.000 0.000 0.250 104 G HA3 0.145 4.105 3.960 0.000 0.000 0.250 104 G C 0.585 175.702 174.900 0.362 0.000 1.212 104 G CA -0.466 44.783 45.100 0.249 0.000 0.874 104 G HN 0.681 nan 8.290 nan 0.000 0.561 105 Q N -0.308 119.645 119.800 0.255 0.000 2.364 105 Q HA 0.267 4.607 4.340 0.000 0.000 0.207 105 Q C 1.118 177.285 176.000 0.278 0.000 0.970 105 Q CA 0.434 56.383 55.803 0.242 0.000 0.888 105 Q CB -0.165 28.658 28.738 0.140 0.000 0.951 105 Q HN 1.367 nan 8.270 nan 0.000 0.469 106 G N 0.208 109.132 108.800 0.207 0.000 2.777 106 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 106 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 106 G C -0.878 173.978 174.900 -0.072 0.000 1.177 106 G CA -0.186 44.827 45.100 -0.145 0.000 0.775 106 G HN 0.199 nan 8.290 nan 0.000 0.613 107 T N 1.079 115.601 114.554 -0.054 0.000 2.886 107 T HA 0.588 4.938 4.350 0.000 0.000 0.292 107 T C -0.182 174.536 174.700 0.030 0.000 1.012 107 T CA -0.462 61.643 62.100 0.008 0.000 0.982 107 T CB 1.240 70.138 68.868 0.050 0.000 1.018 107 T HN 1.529 nan 8.240 nan 0.000 0.451 108 L N 6.362 127.598 121.223 0.021 0.000 2.319 108 L HA 0.683 5.023 4.340 0.000 0.000 0.280 108 L C -0.974 175.938 176.870 0.069 0.000 1.099 108 L CA 0.119 54.990 54.840 0.051 0.000 0.828 108 L CB 0.724 42.795 42.059 0.019 0.000 1.150 108 L HN 0.442 nan 8.230 nan 0.000 0.442 109 V N 4.219 124.211 119.914 0.130 0.000 2.495 109 V HA 0.547 4.667 4.120 0.000 0.000 0.298 109 V C -0.059 176.109 176.094 0.124 0.000 1.031 109 V CA -0.524 61.821 62.300 0.076 0.000 0.871 109 V CB 1.877 33.672 31.823 -0.047 0.000 0.988 109 V HN 0.852 nan 8.190 nan 0.000 0.432 110 T N 3.978 118.599 114.554 0.112 0.000 2.792 110 T HA 0.521 4.872 4.350 0.000 0.000 0.280 110 T C -0.382 174.413 174.700 0.158 0.000 0.990 110 T CA -0.400 61.801 62.100 0.167 0.000 0.960 110 T CB 1.596 70.596 68.868 0.220 0.000 0.939 110 T HN 0.349 nan 8.240 nan 0.000 0.439 111 V N 3.237 123.229 119.914 0.131 0.000 2.364 111 V HA 0.737 4.857 4.120 0.000 0.000 0.272 111 V C 0.190 176.323 176.094 0.066 0.000 1.036 111 V CA -0.373 61.976 62.300 0.081 0.000 0.880 111 V CB 1.045 32.897 31.823 0.048 0.000 0.991 111 V HN 0.925 nan 8.190 nan 0.000 0.460 112 S N 3.143 118.862 115.700 0.031 0.000 2.535 112 S HA 0.649 5.119 4.470 0.000 0.000 0.272 112 S C 0.546 175.041 174.600 -0.175 0.000 1.149 112 S CA 0.225 58.359 58.200 -0.109 0.000 0.888 112 S CB 2.011 65.076 63.200 -0.225 0.000 1.110 112 S HN 0.932 nan 8.310 nan 0.000 0.463 113 A N 2.599 125.295 122.820 -0.208 0.000 2.169 113 A HA 0.624 4.944 4.320 0.000 0.000 0.212 113 A C 1.189 178.615 177.584 -0.264 0.000 1.153 113 A CA 0.812 52.740 52.037 -0.181 0.000 0.756 113 A CB -0.767 18.152 19.000 -0.135 0.000 0.813 113 A HN 1.369 nan 8.150 nan 0.000 0.471 114 A N 0.471 123.002 122.820 -0.481 0.000 2.483 114 A HA 0.423 4.744 4.320 0.000 0.000 0.238 114 A C 0.370 177.656 177.584 -0.497 0.000 1.070 114 A CA 0.167 51.840 52.037 -0.607 0.000 0.770 114 A CB 0.116 18.499 19.000 -1.029 0.000 1.008 114 A HN 0.490 nan 8.150 nan 0.000 0.497 115 K N 0.508 120.782 120.400 -0.211 0.000 2.185 115 K HA 0.451 4.772 4.320 0.000 0.000 0.240 115 K C -0.240 176.465 176.600 0.175 0.000 0.983 115 K CA -0.621 55.669 56.287 0.005 0.000 0.873 115 K CB 1.277 33.781 32.500 0.007 0.000 1.118 115 K HN 0.681 nan 8.250 nan 0.000 0.441 116 T N 1.992 116.709 114.554 0.272 0.000 2.905 116 T HA 0.038 4.388 4.350 0.000 0.000 0.299 116 T C -0.274 174.572 174.700 0.243 0.000 1.024 116 T CA 0.415 62.712 62.100 0.328 0.000 1.151 116 T CB 0.067 69.073 68.868 0.230 0.000 0.987 116 T HN 0.455 nan 8.240 nan 0.000 0.535 117 T N 2.251 116.976 114.554 0.285 0.000 3.071 117 T HA 0.590 4.940 4.350 0.000 0.000 0.311 117 T C -0.056 174.726 174.700 0.136 0.000 1.042 117 T CA -0.762 61.444 62.100 0.176 0.000 1.028 117 T CB 1.509 70.457 68.868 0.133 0.000 1.068 117 T HN 0.782 nan 8.240 nan 0.000 0.451 118 A N 4.772 127.642 122.820 0.084 0.000 2.407 118 A HA 0.683 5.003 4.320 0.000 0.000 0.248 118 A C -2.188 175.350 177.584 -0.076 0.000 1.082 118 A CA -1.249 50.784 52.037 -0.007 0.000 0.785 118 A CB -0.276 18.750 19.000 0.044 0.000 1.020 118 A HN 0.537 nan 8.150 nan 0.000 0.489 119 P HA 0.189 nan 4.420 nan 0.000 0.274 119 P C -0.558 176.654 177.300 -0.147 0.000 1.231 119 P CA -0.151 62.875 63.100 -0.124 0.000 0.790 119 P CB 0.862 32.403 31.700 -0.265 0.000 0.951 120 S N 0.789 116.375 115.700 -0.190 0.000 2.457 120 S HA 0.329 4.799 4.470 0.000 0.000 0.289 120 S C 0.045 174.260 174.600 -0.642 0.000 1.163 120 S CA -0.584 57.397 58.200 -0.365 0.000 1.078 120 S CB 0.471 63.466 63.200 -0.341 0.000 0.987 120 S HN 0.178 nan 8.310 nan 0.000 0.482 121 V N 4.886 124.487 119.914 -0.521 0.000 2.398 121 V HA 0.412 4.532 4.120 0.000 0.000 0.286 121 V C -1.199 174.680 176.094 -0.358 0.000 1.026 121 V CA -0.664 61.389 62.300 -0.411 0.000 0.868 121 V CB 0.386 32.076 31.823 -0.222 0.000 0.982 121 V HN 0.736 nan 8.190 nan 0.000 0.443 122 Y N 5.961 126.272 120.300 0.017 0.000 2.393 122 Y HA 0.569 5.119 4.550 0.000 0.000 0.341 122 Y C -2.236 173.692 175.900 0.046 0.000 0.988 122 Y CA -3.479 54.641 58.100 0.033 0.000 1.078 122 Y CB 1.714 40.197 38.460 0.039 0.000 1.203 122 Y HN 0.419 nan 8.280 nan 0.000 0.453 123 P HA 0.290 nan 4.420 nan 0.000 0.285 123 P C -0.962 176.432 177.300 0.156 0.000 1.259 123 P CA -0.232 62.972 63.100 0.173 0.000 0.794 123 P CB 1.385 33.181 31.700 0.159 0.000 0.940 124 L N 2.496 123.804 121.223 0.141 0.000 2.337 124 L HA 0.619 4.959 4.340 0.000 0.000 0.269 124 L C 0.447 177.336 176.870 0.031 0.000 1.018 124 L CA -0.689 54.207 54.840 0.092 0.000 0.876 124 L CB 1.190 43.307 42.059 0.097 0.000 1.236 124 L HN 0.351 nan 8.230 nan 0.000 0.436 125 A N 4.567 127.415 122.820 0.047 0.000 2.320 125 A HA 0.954 5.274 4.320 0.000 0.000 0.334 125 A C -2.503 175.109 177.584 0.046 0.000 1.147 125 A CA -1.516 50.537 52.037 0.026 0.000 0.820 125 A CB 0.825 19.945 19.000 0.201 0.000 1.218 125 A HN 0.366 nan 8.150 nan 0.000 0.482 126 P HA 0.355 nan 4.420 nan 0.000 0.274 126 P C 0.040 177.397 177.300 0.094 0.000 1.237 126 P CA -0.388 62.745 63.100 0.055 0.000 0.793 126 P CB 0.477 32.209 31.700 0.053 0.000 0.977 127 V N -1.133 118.820 119.914 0.065 0.000 3.096 127 V HA 0.090 4.210 4.120 0.000 0.000 0.306 127 V C 0.052 176.189 176.094 0.071 0.000 1.088 127 V CA -0.693 61.645 62.300 0.062 0.000 1.129 127 V CB -0.741 31.106 31.823 0.040 0.000 1.014 127 V HN 0.587 nan 8.190 nan 0.000 0.486 128 C N 3.921 123.258 119.300 0.061 0.000 2.648 128 C HA 0.644 5.104 4.460 0.000 0.000 0.419 128 C C 1.180 176.195 174.990 0.042 0.000 1.352 128 C CA 0.275 59.325 59.018 0.054 0.000 1.816 128 C CB -1.242 26.522 27.740 0.040 0.000 2.598 128 C HN 1.296 nan 8.230 nan 0.000 0.598 133 G N 0.426 109.242 108.800 0.027 0.000 2.504 133 G HA2 0.415 4.375 3.960 0.000 0.000 0.257 133 G HA3 0.415 4.375 3.960 0.000 0.000 0.257 133 G C 1.512 176.425 174.900 0.022 0.000 1.451 133 G CA 1.175 46.287 45.100 0.021 0.000 1.059 133 G HN 0.688 nan 8.290 nan 0.000 0.550 134 S N -1.583 114.127 115.700 0.017 0.000 2.387 134 S HA 0.068 4.538 4.470 0.000 0.000 0.226 134 S C 1.374 175.984 174.600 0.017 0.000 1.026 134 S CA 1.416 59.626 58.200 0.015 0.000 0.972 134 S CB -0.253 62.953 63.200 0.010 0.000 0.814 134 S HN 0.404 nan 8.310 nan 0.000 0.477 135 S N -0.610 115.098 115.700 0.014 0.000 2.739 135 S HA 0.746 5.216 4.470 0.000 0.000 0.306 135 S C -1.250 173.358 174.600 0.013 0.000 1.115 135 S CA -0.549 57.656 58.200 0.008 0.000 0.985 135 S CB 1.879 65.075 63.200 -0.006 0.000 1.133 135 S HN 0.218 nan 8.310 nan 0.000 0.541 136 V N 1.603 121.515 119.914 -0.004 0.000 2.686 136 V HA 0.577 4.697 4.120 0.000 0.000 0.306 136 V C -0.981 175.045 176.094 -0.114 0.000 1.065 136 V CA -0.212 62.074 62.300 -0.023 0.000 0.894 136 V CB 2.094 33.951 31.823 0.056 0.000 1.004 136 V HN 0.920 nan 8.190 nan 0.000 0.424 137 T N 7.943 122.419 114.554 -0.129 0.000 2.794 137 T HA 0.713 5.063 4.350 0.000 0.000 0.280 137 T C -0.492 174.053 174.700 -0.258 0.000 0.987 137 T CA -0.208 61.788 62.100 -0.175 0.000 0.993 137 T CB 1.007 69.823 68.868 -0.088 0.000 0.939 137 T HN 0.519 nan 8.240 nan 0.000 0.449 138 L N 1.435 122.448 121.223 -0.350 0.000 2.283 138 L HA 0.968 5.308 4.340 0.000 0.000 0.259 138 L C 0.554 177.302 176.870 -0.203 0.000 1.027 138 L CA -1.071 53.552 54.840 -0.363 0.000 0.828 138 L CB 2.214 43.916 42.059 -0.594 0.000 1.380 138 L HN 0.803 nan 8.230 nan 0.000 0.425 139 G N -1.059 107.742 108.800 0.003 0.000 2.721 139 G HA2 0.556 4.517 3.960 0.000 0.000 0.296 139 G HA3 0.556 4.517 3.960 0.000 0.000 0.296 139 G C -2.233 172.902 174.900 0.392 0.000 1.383 139 G CA -0.442 44.797 45.100 0.231 0.000 0.788 139 G HN 0.669 nan 8.290 nan 0.000 0.500 140 c N 0.131 118.950 118.600 0.365 0.000 2.716 140 c HA 0.669 5.240 4.570 0.000 0.000 0.366 140 c C -1.324 172.861 174.090 0.160 0.000 1.073 140 c CA -0.705 55.752 56.329 0.213 0.000 1.260 140 c CB 0.113 42.648 42.510 0.043 0.000 1.755 140 c HN 0.837 nan 8.230 nan 0.000 0.475 141 L N 6.913 128.224 121.223 0.146 0.000 2.272 141 L HA 0.736 5.076 4.340 0.000 0.000 0.289 141 L C -0.555 176.346 176.870 0.052 0.000 1.032 141 L CA 0.083 55.014 54.840 0.152 0.000 0.810 141 L CB 1.616 43.818 42.059 0.239 0.000 1.205 141 L HN 0.549 nan 8.230 nan 0.000 0.422 142 V N 5.772 125.718 119.914 0.054 0.000 2.293 142 V HA 0.434 4.554 4.120 0.000 0.000 0.275 142 V C 0.007 176.173 176.094 0.120 0.000 1.021 142 V CA -0.662 61.630 62.300 -0.013 0.000 0.815 142 V CB 0.793 32.574 31.823 -0.071 0.000 1.025 142 V HN 0.723 nan 8.190 nan 0.000 0.448 143 K N 3.001 123.417 120.400 0.027 0.000 2.259 143 K HA 0.642 4.962 4.320 0.000 0.000 0.252 143 K C 0.766 177.437 176.600 0.119 0.000 0.936 143 K CA 0.114 56.470 56.287 0.114 0.000 0.810 143 K CB 1.652 34.248 32.500 0.160 0.000 1.143 143 K HN 0.867 nan 8.250 nan 0.000 0.427 144 G N 3.185 112.055 108.800 0.115 0.000 2.272 144 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 144 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 144 G C -0.690 174.268 174.900 0.097 0.000 1.067 144 G CA 0.953 46.089 45.100 0.060 0.000 0.902 144 G HN 0.629 nan 8.290 nan 0.000 0.500 145 Y N -1.954 118.361 120.300 0.025 0.000 2.534 145 Y HA 0.884 5.434 4.550 0.000 0.000 0.329 145 Y C -0.417 175.630 175.900 0.245 0.000 1.154 145 Y CA -3.202 54.886 58.100 -0.019 0.000 1.192 145 Y CB 1.457 39.743 38.460 -0.289 0.000 1.275 145 Y HN 0.432 nan 8.280 nan 0.000 0.491 146 F N 3.131 123.191 119.950 0.184 0.000 2.654 146 F HA 0.583 5.110 4.527 0.000 0.000 0.314 146 F C -3.028 173.015 175.800 0.406 0.000 1.116 146 F CA -2.111 56.047 58.000 0.264 0.000 1.017 146 F CB 2.241 41.301 39.000 0.101 0.000 1.285 146 F HN 0.468 nan 8.300 nan 0.000 0.448 147 P HA 0.216 nan 4.420 nan 0.000 0.284 147 P C -0.910 176.380 177.300 -0.017 0.000 1.292 147 P CA -0.291 62.356 63.100 -0.756 0.000 0.800 147 P CB 0.965 32.152 31.700 -0.854 0.000 1.188 148 E N 0.527 120.601 120.200 -0.209 0.000 2.459 148 E HA 0.069 4.419 4.350 0.000 0.000 0.264 148 E C -1.711 174.844 176.600 -0.075 0.000 1.055 148 E CA -0.336 55.980 56.400 -0.140 0.000 0.957 148 E CB -0.522 28.945 29.700 -0.388 0.000 0.952 148 E HN 0.439 nan 8.360 nan 0.000 0.448 149 P HA 0.361 nan 4.420 nan 0.000 0.293 149 P C -0.880 176.448 177.300 0.047 0.000 1.305 149 P CA -0.616 62.492 63.100 0.012 0.000 0.874 149 P CB 1.256 32.929 31.700 -0.045 0.000 1.288 150 V N -3.611 116.273 119.914 -0.051 0.000 3.001 150 V HA 0.896 5.016 4.120 0.000 0.000 0.314 150 V C -0.268 175.757 176.094 -0.115 0.000 1.099 150 V CA -0.745 61.464 62.300 -0.152 0.000 0.989 150 V CB 1.192 32.755 31.823 -0.433 0.000 1.040 150 V HN 0.818 nan 8.190 nan 0.000 0.434 151 T N 1.024 115.508 114.554 -0.116 0.000 2.885 151 T HA 0.814 5.164 4.350 0.000 0.000 0.285 151 T C -0.867 173.756 174.700 -0.129 0.000 1.019 151 T CA -0.612 61.429 62.100 -0.099 0.000 1.010 151 T CB 1.788 70.609 68.868 -0.078 0.000 1.022 151 T HN 1.171 nan 8.240 nan 0.000 0.466 152 L N 2.275 123.424 121.223 -0.124 0.000 2.431 152 L HA 0.806 5.146 4.340 0.000 0.000 0.266 152 L C -0.430 176.339 176.870 -0.168 0.000 0.978 152 L CA -0.384 54.346 54.840 -0.184 0.000 0.822 152 L CB 2.258 44.196 42.059 -0.202 0.000 1.310 152 L HN 1.189 nan 8.230 nan 0.000 0.409 153 T N -1.012 113.399 114.554 -0.239 0.000 2.864 153 T HA 0.615 4.965 4.350 0.000 0.000 0.289 153 T C -1.445 173.046 174.700 -0.349 0.000 1.082 153 T CA -0.622 61.378 62.100 -0.166 0.000 1.009 153 T CB 1.320 70.147 68.868 -0.068 0.000 1.234 153 T HN 0.546 nan 8.240 nan 0.000 0.526 154 W N 0.709 121.990 121.300 -0.032 0.000 2.600 154 W HA 0.548 5.208 4.660 0.000 0.000 0.325 154 W C -0.090 176.420 176.519 -0.016 0.000 1.034 154 W CA -0.368 56.962 57.345 -0.025 0.000 1.226 154 W CB 0.980 30.418 29.460 -0.036 0.000 1.379 154 W HN 0.824 nan 8.180 nan 0.000 0.466 155 N N 1.876 120.697 118.700 0.201 0.000 2.716 155 N HA -0.253 4.487 4.740 0.000 0.000 0.250 155 N C 0.252 175.805 175.510 0.071 0.000 1.033 155 N CA 1.716 54.841 53.050 0.126 0.000 0.727 155 N CB -1.579 36.992 38.487 0.140 0.000 0.950 155 N HN 0.515 nan 8.380 nan 0.000 0.541 156 S N -3.588 112.131 115.700 0.032 0.000 3.490 156 S HA -0.144 4.326 4.470 0.000 0.000 0.301 156 S C 1.357 175.967 174.600 0.016 0.000 1.233 156 S CA 1.655 59.860 58.200 0.008 0.000 0.914 156 S CB -1.566 61.639 63.200 0.008 0.000 1.047 156 S HN 1.711 nan 8.310 nan 0.000 0.602 157 G N -0.420 108.404 108.800 0.040 0.000 2.195 157 G HA2 -0.302 3.658 3.960 0.000 0.000 0.224 157 G HA3 -0.302 3.658 3.960 0.000 0.000 0.224 157 G C 0.809 175.737 174.900 0.046 0.000 0.990 157 G CA 0.719 45.843 45.100 0.040 0.000 0.639 157 G HN 1.541 nan 8.290 nan 0.000 0.514 158 S N -0.518 115.214 115.700 0.053 0.000 2.461 158 S HA 0.352 4.822 4.470 0.000 0.000 0.228 158 S C 1.062 175.691 174.600 0.047 0.000 1.005 158 S CA 0.284 58.510 58.200 0.043 0.000 0.942 158 S CB 0.206 63.429 63.200 0.039 0.000 0.776 158 S HN 0.452 nan 8.310 nan 0.000 0.514 159 L N 1.888 123.158 121.223 0.079 0.000 2.302 159 L HA 0.509 4.849 4.340 0.000 0.000 0.285 159 L C 1.196 178.097 176.870 0.050 0.000 1.090 159 L CA 0.076 54.949 54.840 0.054 0.000 0.866 159 L CB 0.996 43.097 42.059 0.069 0.000 1.244 159 L HN 0.426 nan 8.230 nan 0.000 0.435 160 S N 1.229 116.930 115.700 0.003 0.000 2.564 160 S HA 0.147 4.617 4.470 0.000 0.000 0.231 160 S C 0.975 175.536 174.600 -0.064 0.000 1.067 160 S CA 0.025 58.219 58.200 -0.010 0.000 0.908 160 S CB 0.381 63.577 63.200 -0.007 0.000 0.809 160 S HN 0.457 nan 8.310 nan 0.000 0.491 161 S N 0.532 116.186 115.700 -0.077 0.000 2.584 161 S HA 0.510 4.980 4.470 0.000 0.000 0.273 161 S C 1.251 175.753 174.600 -0.164 0.000 1.311 161 S CA 0.421 58.557 58.200 -0.107 0.000 1.034 161 S CB 0.985 64.140 63.200 -0.075 0.000 0.939 161 S HN 1.466 nan 8.310 nan 0.000 0.513 162 G N 1.271 109.947 108.800 -0.206 0.000 2.143 162 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 162 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 162 G C -0.046 174.625 174.900 -0.383 0.000 0.991 162 G CA 0.083 45.031 45.100 -0.253 0.000 0.689 162 G HN 0.663 nan 8.290 nan 0.000 0.522 163 V N 2.204 121.861 119.914 -0.428 0.000 2.427 163 V HA 0.575 4.695 4.120 0.000 0.000 0.286 163 V C -0.018 175.727 176.094 -0.581 0.000 1.034 163 V CA -0.804 61.262 62.300 -0.391 0.000 0.893 163 V CB 1.552 33.273 31.823 -0.170 0.000 0.982 163 V HN 0.369 nan 8.190 nan 0.000 0.452 164 H N 2.319 121.302 119.070 -0.145 0.000 2.800 164 H HA 0.369 4.925 4.556 0.000 0.000 0.322 164 H C -0.542 174.546 175.328 -0.399 0.000 0.979 164 H CA -0.455 55.392 56.048 -0.336 0.000 1.277 164 H CB 1.831 31.315 29.762 -0.463 0.000 1.484 164 H HN 0.509 nan 8.280 nan 0.000 0.512 165 T N 4.815 119.228 114.554 -0.234 0.000 2.749 165 T HA 0.316 4.666 4.350 0.000 0.000 0.287 165 T C 0.223 174.775 174.700 -0.248 0.000 0.970 165 T CA -0.455 61.574 62.100 -0.118 0.000 0.980 165 T CB 0.144 69.015 68.868 0.005 0.000 0.924 165 T HN 0.188 nan 8.240 nan 0.000 0.456 166 F N 3.496 123.513 119.950 0.112 0.000 2.379 166 F HA 0.426 4.953 4.527 0.000 0.000 0.332 166 F C -1.787 174.061 175.800 0.080 0.000 1.096 166 F CA -2.671 55.382 58.000 0.089 0.000 1.105 166 F CB 0.253 39.302 39.000 0.082 0.000 1.189 166 F HN 0.329 nan 8.300 nan 0.000 0.515 167 P HA 0.102 nan 4.420 nan 0.000 0.266 167 P C -0.782 176.627 177.300 0.182 0.000 1.195 167 P CA -0.205 62.990 63.100 0.159 0.000 0.768 167 P CB 0.417 32.194 31.700 0.128 0.000 0.838 168 A N 2.836 125.751 122.820 0.159 0.000 2.445 168 A HA 0.437 4.757 4.320 0.000 0.000 0.242 168 A C 0.322 178.029 177.584 0.206 0.000 1.075 168 A CA -0.123 52.034 52.037 0.200 0.000 0.777 168 A CB -0.191 18.926 19.000 0.195 0.000 1.013 168 A HN 0.473 nan 8.150 nan 0.000 0.493 169 V N 0.428 120.464 119.914 0.204 0.000 3.019 169 V HA 0.801 4.921 4.120 0.000 0.000 0.317 169 V C -0.331 175.845 176.094 0.137 0.000 1.094 169 V CA -1.112 61.288 62.300 0.166 0.000 1.000 169 V CB 1.444 33.324 31.823 0.094 0.000 1.060 169 V HN 0.865 nan 8.190 nan 0.000 0.443 170 L N 2.228 123.481 121.223 0.051 0.000 2.325 170 L HA 0.679 5.019 4.340 0.000 0.000 0.279 170 L C -0.120 176.692 176.870 -0.097 0.000 1.054 170 L CA 0.486 55.255 54.840 -0.118 0.000 0.804 170 L CB 1.225 43.201 42.059 -0.138 0.000 1.200 170 L HN 1.075 nan 8.230 nan 0.000 0.436 171 Q N 3.812 123.525 119.800 -0.146 0.000 3.775 171 Q HA 0.558 4.898 4.340 0.000 0.000 0.163 171 Q C -1.991 173.946 176.000 -0.106 0.000 0.819 171 Q CA 0.259 56.006 55.803 -0.093 0.000 0.893 171 Q CB 0.361 29.073 28.738 -0.044 0.000 1.515 171 Q HN 0.890 nan 8.270 nan 0.000 0.482 172 S N 0.142 115.768 115.700 -0.124 0.000 2.536 172 S HA 0.733 5.203 4.470 0.000 0.000 0.271 172 S C 0.105 174.600 174.600 -0.174 0.000 1.134 172 S CA -0.335 57.766 58.200 -0.166 0.000 0.897 172 S CB 1.500 64.628 63.200 -0.120 0.000 1.094 172 S HN 0.569 nan 8.310 nan 0.000 0.473 173 G N 2.039 110.698 108.800 -0.235 0.000 3.458 173 G HA2 0.530 4.490 3.960 0.000 0.000 0.256 173 G HA3 0.530 4.490 3.960 0.000 0.000 0.256 173 G C -0.213 174.442 174.900 -0.409 0.000 0.938 173 G CA 0.018 44.926 45.100 -0.319 0.000 1.890 173 G HN 0.574 nan 8.290 nan 0.000 0.639 174 L N 0.033 121.049 121.223 -0.345 0.000 2.342 174 L HA 0.507 4.847 4.340 0.000 0.000 0.271 174 L C -0.612 175.983 176.870 -0.458 0.000 1.008 174 L CA -1.407 53.244 54.840 -0.315 0.000 0.818 174 L CB 1.806 43.776 42.059 -0.149 0.000 1.296 174 L HN 0.180 nan 8.230 nan 0.000 0.427 175 Y N 0.099 120.200 120.300 -0.330 0.000 2.299 175 Y HA 0.421 4.971 4.550 0.000 0.000 0.326 175 Y C 0.405 176.085 175.900 -0.367 0.000 1.164 175 Y CA -0.326 57.477 58.100 -0.495 0.000 1.234 175 Y CB 1.583 39.459 38.460 -0.973 0.000 1.219 175 Y HN 0.391 nan 8.280 nan 0.000 0.497 176 T N 4.835 119.438 114.554 0.082 0.000 2.861 176 T HA 0.605 4.955 4.350 0.000 0.000 0.287 176 T C -1.324 173.528 174.700 0.253 0.000 1.003 176 T CA -0.710 61.504 62.100 0.190 0.000 0.977 176 T CB 1.150 70.092 68.868 0.123 0.000 0.996 176 T HN 0.571 nan 8.240 nan 0.000 0.448 177 L N 2.412 123.815 121.223 0.300 0.000 2.388 177 L HA 0.878 5.218 4.340 0.000 0.000 0.264 177 L C -0.628 176.369 176.870 0.212 0.000 0.998 177 L CA -0.486 54.508 54.840 0.257 0.000 0.817 177 L CB 2.034 44.253 42.059 0.266 0.000 1.338 177 L HN 0.779 nan 8.230 nan 0.000 0.414 178 S N 1.780 117.629 115.700 0.249 0.000 2.600 178 S HA 0.805 5.275 4.470 0.000 0.000 0.300 178 S C -0.738 174.104 174.600 0.404 0.000 1.087 178 S CA -0.683 57.682 58.200 0.274 0.000 0.965 178 S CB 1.803 65.127 63.200 0.206 0.000 1.089 178 S HN 0.707 nan 8.310 nan 0.000 0.496 179 S N 0.849 116.779 115.700 0.384 0.000 2.547 179 S HA 0.725 5.195 4.470 0.000 0.000 0.281 179 S C -0.670 174.213 174.600 0.471 0.000 1.118 179 S CA -0.534 57.927 58.200 0.436 0.000 0.947 179 S CB 1.260 64.713 63.200 0.422 0.000 1.053 179 S HN 1.262 nan 8.310 nan 0.000 0.482 180 S N 2.746 118.658 115.700 0.354 0.000 2.593 180 S HA 0.863 5.333 4.470 0.000 0.000 0.297 180 S C -0.756 173.736 174.600 -0.180 0.000 1.112 180 S CA -0.690 57.596 58.200 0.144 0.000 1.043 180 S CB 1.604 64.937 63.200 0.221 0.000 1.054 180 S HN 0.975 nan 8.310 nan 0.000 0.516 181 V N 1.708 121.329 119.914 -0.489 0.000 2.760 181 V HA 0.704 4.824 4.120 0.000 0.000 0.309 181 V C -1.150 174.675 176.094 -0.449 0.000 1.077 181 V CA -0.155 61.735 62.300 -0.683 0.000 0.910 181 V CB 2.285 33.270 31.823 -1.397 0.000 1.008 181 V HN 1.156 nan 8.190 nan 0.000 0.424 182 T N 6.187 120.554 114.554 -0.311 0.000 2.812 182 T HA 0.726 5.076 4.350 0.000 0.000 0.282 182 T C -0.417 174.183 174.700 -0.166 0.000 0.990 182 T CA -0.313 61.669 62.100 -0.197 0.000 0.960 182 T CB 1.373 70.179 68.868 -0.103 0.000 0.948 182 T HN 1.047 nan 8.240 nan 0.000 0.438 183 V N 0.319 120.154 119.914 -0.130 0.000 3.119 183 V HA 0.762 4.882 4.120 0.000 0.000 0.311 183 V C 0.087 176.169 176.094 -0.021 0.000 1.259 183 V CA -1.176 61.081 62.300 -0.071 0.000 1.067 183 V CB 1.262 33.052 31.823 -0.055 0.000 1.123 183 V HN 0.711 nan 8.190 nan 0.000 0.463 184 T N 0.838 115.396 114.554 0.008 0.000 2.918 184 T HA 0.188 4.538 4.350 0.000 0.000 0.302 184 T C 1.371 176.107 174.700 0.061 0.000 1.045 184 T CA 0.556 62.672 62.100 0.027 0.000 1.114 184 T CB 1.164 70.047 68.868 0.024 0.000 0.965 184 T HN 0.834 nan 8.240 nan 0.000 0.540 185 S N 1.849 117.584 115.700 0.058 0.000 2.407 185 S HA -0.136 4.335 4.470 0.000 0.000 0.235 185 S C 2.024 176.672 174.600 0.081 0.000 1.036 185 S CA 1.542 59.789 58.200 0.079 0.000 1.013 185 S CB -0.256 62.976 63.200 0.055 0.000 0.820 185 S HN 0.899 nan 8.310 nan 0.000 0.476 186 S N -0.161 115.573 115.700 0.057 0.000 2.622 186 S HA 0.209 4.680 4.470 0.000 0.000 0.236 186 S C 0.908 175.539 174.600 0.053 0.000 0.956 186 S CA -0.123 58.102 58.200 0.043 0.000 0.971 186 S CB 0.135 63.350 63.200 0.026 0.000 0.782 186 S HN 0.308 nan 8.310 nan 0.000 0.468 187 T N 0.084 114.692 114.554 0.091 0.000 3.038 187 T HA 0.232 4.582 4.350 0.000 0.000 0.244 187 T C -0.401 174.409 174.700 0.182 0.000 1.016 187 T CA 0.001 62.167 62.100 0.110 0.000 1.098 187 T CB 0.045 68.972 68.868 0.098 0.000 0.954 187 T HN 0.669 nan 8.240 nan 0.000 0.469 188 W N 3.041 124.338 121.300 -0.006 0.000 2.819 188 W HA 0.492 5.152 4.660 0.000 0.000 0.337 188 W C -2.514 174.007 176.519 0.004 0.000 1.077 188 W CA -2.109 55.236 57.345 0.001 0.000 1.226 188 W CB 1.778 31.235 29.460 -0.005 0.000 1.419 188 W HN -0.188 nan 8.180 nan 0.000 0.502 189 P HA 0.034 nan 4.420 nan 0.000 0.261 189 P C 1.037 178.041 177.300 -0.494 0.000 1.352 189 P CA 0.556 62.879 63.100 -1.295 0.000 0.891 189 P CB 0.305 31.088 31.700 -1.528 0.000 1.383 190 S N -1.043 114.511 115.700 -0.243 0.000 2.382 190 S HA -0.113 4.357 4.470 0.000 0.000 0.228 190 S C 1.044 175.609 174.600 -0.059 0.000 1.027 190 S CA 0.653 58.781 58.200 -0.120 0.000 0.991 190 S CB -0.764 62.397 63.200 -0.064 0.000 0.823 190 S HN 0.239 nan 8.310 nan 0.000 0.469 191 Q N 1.243 121.040 119.800 -0.004 0.000 2.245 191 Q HA 0.482 4.822 4.340 0.000 0.000 0.256 191 Q C -0.719 175.356 176.000 0.124 0.000 0.942 191 Q CA -0.390 55.448 55.803 0.058 0.000 0.896 191 Q CB 1.705 30.494 28.738 0.086 0.000 1.272 191 Q HN 0.333 nan 8.270 nan 0.000 0.442 192 S N 2.213 117.986 115.700 0.121 0.000 2.533 192 S HA 0.298 4.768 4.470 0.000 0.000 0.282 192 S C -0.348 174.397 174.600 0.241 0.000 1.304 192 S CA -0.234 58.071 58.200 0.174 0.000 1.063 192 S CB 0.018 63.288 63.200 0.117 0.000 0.881 192 S HN 0.408 nan 8.310 nan 0.000 0.493 193 I N 4.075 124.846 120.570 0.334 0.000 2.498 193 I HA 0.351 4.521 4.170 0.000 0.000 0.290 193 I C -0.422 175.888 176.117 0.321 0.000 1.032 193 I CA -0.430 61.050 61.300 0.300 0.000 1.073 193 I CB 2.515 40.642 38.000 0.211 0.000 1.251 193 I HN 0.493 nan 8.210 nan 0.000 0.426 194 T N 4.199 118.935 114.554 0.304 0.000 2.886 194 T HA 0.329 4.679 4.350 0.000 0.000 0.292 194 T C -0.508 174.185 174.700 -0.011 0.000 1.012 194 T CA -0.525 61.672 62.100 0.162 0.000 0.982 194 T CB 1.236 70.153 68.868 0.080 0.000 1.018 194 T HN 0.717 nan 8.240 nan 0.000 0.451 195 c N 2.800 121.173 118.600 -0.378 0.000 2.388 195 c HA 0.737 5.307 4.570 0.000 0.000 0.362 195 c C 0.030 173.852 174.090 -0.447 0.000 1.266 195 c CA -1.235 54.566 56.329 -0.880 0.000 2.028 195 c CB -1.079 40.597 42.510 -1.391 0.000 2.440 195 c HN 0.891 nan 8.230 nan 0.000 0.547 196 N N 1.575 120.034 118.700 -0.401 0.000 2.446 196 N HA 0.594 5.334 4.740 0.000 0.000 0.265 196 N C -1.068 174.297 175.510 -0.241 0.000 0.975 196 N CA -0.497 52.410 53.050 -0.239 0.000 0.928 196 N CB 1.725 40.119 38.487 -0.155 0.000 1.160 196 N HN 0.631 nan 8.380 nan 0.000 0.495 197 V N 0.988 120.781 119.914 -0.202 0.000 2.459 197 V HA 0.823 4.943 4.120 0.000 0.000 0.295 197 V C -0.214 175.797 176.094 -0.138 0.000 1.029 197 V CA -0.857 61.327 62.300 -0.193 0.000 0.874 197 V CB 1.354 33.046 31.823 -0.219 0.000 0.985 197 V HN 0.789 nan 8.190 nan 0.000 0.438 198 A N 3.003 125.748 122.820 -0.125 0.000 2.343 198 A HA 0.686 5.006 4.320 0.000 0.000 0.316 198 A C -0.631 176.923 177.584 -0.050 0.000 1.104 198 A CA -0.473 51.515 52.037 -0.081 0.000 0.768 198 A CB 0.769 19.722 19.000 -0.079 0.000 1.213 198 A HN 0.988 nan 8.150 nan 0.000 0.456 199 H N 4.794 123.779 119.070 -0.141 0.000 2.675 199 H HA 0.249 4.805 4.556 0.000 0.000 0.258 199 H C -2.149 173.131 175.328 -0.080 0.000 1.271 199 H CA -1.873 54.093 56.048 -0.138 0.000 1.462 199 H CB 1.381 31.056 29.762 -0.145 0.000 1.467 199 H HN 0.386 nan 8.280 nan 0.000 0.501 200 P HA -0.285 nan 4.420 nan 0.000 0.224 200 P C 1.332 178.445 177.300 -0.312 0.000 1.153 200 P CA 2.634 65.588 63.100 -0.245 0.000 0.947 200 P CB 0.076 31.651 31.700 -0.208 0.000 0.790 201 A N -0.979 121.512 122.820 -0.548 0.000 2.067 201 A HA -0.098 4.222 4.320 0.000 0.000 0.219 201 A C 2.005 179.473 177.584 -0.194 0.000 1.158 201 A CA 1.934 53.758 52.037 -0.355 0.000 0.661 201 A CB -1.033 17.761 19.000 -0.344 0.000 0.801 201 A HN 0.391 nan 8.150 nan 0.000 0.452 202 S N -2.340 113.250 115.700 -0.182 0.000 2.578 202 S HA 0.271 4.741 4.470 0.000 0.000 0.231 202 S C 0.497 175.110 174.600 0.021 0.000 0.994 202 S CA 0.670 58.903 58.200 0.054 0.000 0.956 202 S CB -0.297 63.072 63.200 0.282 0.000 0.870 202 S HN 0.665 nan 8.310 nan 0.000 0.494 203 S N 1.033 116.706 115.700 -0.046 0.000 3.614 203 S HA -0.136 4.334 4.470 0.000 0.000 0.360 203 S C 0.108 174.704 174.600 -0.007 0.000 1.023 203 S CA 1.015 59.195 58.200 -0.034 0.000 1.114 203 S CB -2.277 60.909 63.200 -0.023 0.000 0.907 203 S HN 0.759 nan 8.310 nan 0.000 0.470 204 T N 1.919 116.482 114.554 0.016 0.000 2.829 204 T HA 0.536 4.886 4.350 0.000 0.000 0.282 204 T C -0.031 174.665 174.700 -0.006 0.000 0.990 204 T CA -0.434 61.680 62.100 0.023 0.000 1.028 204 T CB 1.446 70.354 68.868 0.066 0.000 0.951 204 T HN 0.274 nan 8.240 nan 0.000 0.460 205 K N 3.129 123.515 120.400 -0.023 0.000 2.613 205 K HA 0.605 4.925 4.320 0.000 0.000 0.248 205 K C -1.723 174.848 176.600 -0.048 0.000 0.959 205 K CA -0.498 55.764 56.287 -0.042 0.000 0.855 205 K CB 1.188 33.664 32.500 -0.040 0.000 1.143 205 K HN 0.370 nan 8.250 nan 0.000 0.437 206 V N 2.790 122.662 119.914 -0.069 0.000 2.735 206 V HA 0.407 4.527 4.120 0.000 0.000 0.310 206 V C -0.838 175.202 176.094 -0.090 0.000 1.061 206 V CA -0.970 61.287 62.300 -0.071 0.000 0.913 206 V CB 2.171 33.946 31.823 -0.079 0.000 1.005 206 V HN 0.738 nan 8.190 nan 0.000 0.428 207 D N 2.568 122.926 120.400 -0.071 0.000 2.252 207 D HA 0.598 5.238 4.640 0.000 0.000 0.245 207 D C -0.597 175.666 176.300 -0.061 0.000 1.009 207 D CA -0.632 53.322 54.000 -0.077 0.000 0.870 207 D CB 2.292 43.065 40.800 -0.045 0.000 1.251 207 D HN 0.288 nan 8.370 nan 0.000 0.460 208 K N 1.338 121.695 120.400 -0.072 0.000 2.604 208 K HA 0.172 4.492 4.320 0.000 0.000 0.247 208 K C -0.729 175.888 176.600 0.028 0.000 0.956 208 K CA -0.624 55.651 56.287 -0.020 0.000 0.896 208 K CB 0.972 33.456 32.500 -0.027 0.000 1.131 208 K HN 0.210 nan 8.250 nan 0.000 0.440 209 K N 4.868 125.310 120.400 0.070 0.000 2.401 209 K HA 0.148 4.468 4.320 0.000 0.000 0.278 209 K C -0.236 176.472 176.600 0.179 0.000 1.018 209 K CA -0.276 56.089 56.287 0.130 0.000 0.981 209 K CB 0.464 33.035 32.500 0.117 0.000 0.933 209 K HN 0.509 nan 8.250 nan 0.000 0.477 210 I N 4.704 125.431 120.570 0.262 0.000 2.297 210 I HA 0.175 4.345 4.170 0.000 0.000 0.291 210 I C 0.307 176.702 176.117 0.464 0.000 1.033 210 I CA -0.156 61.328 61.300 0.307 0.000 1.253 210 I CB 0.832 38.964 38.000 0.220 0.000 1.396 210 I HN 0.584 nan 8.210 nan 0.000 0.476 211 E N 7.820 128.230 120.200 0.350 0.000 2.231 211 E HA 0.425 4.776 4.350 0.000 0.000 0.277 211 E C -2.159 174.663 176.600 0.369 0.000 0.999 211 E CA -1.571 55.004 56.400 0.292 0.000 0.827 211 E CB 1.725 31.516 29.700 0.152 0.000 1.101 211 E HN 0.325 nan 8.360 nan 0.000 0.393 212 P HA 0.099 nan 4.420 nan 0.000 0.270 212 P C -0.042 177.347 177.300 0.147 0.000 1.223 212 P CA 0.029 63.255 63.100 0.209 0.000 0.785 212 P CB 1.038 32.631 31.700 -0.178 0.000 0.923 213 R N 0.000 120.595 120.500 0.158 0.000 2.786 213 R HA 0.000 4.340 4.340 0.000 0.000 0.208 213 R CA 0.000 56.158 56.100 0.097 0.000 0.921 213 R CB 0.000 30.358 30.300 0.097 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535