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 2j3s_1_A DATA FIRST_RESID -1 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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PFSVKVTGEG RVKESITRRR DATA SEQUENCE RAPSVANVGS HCDLXXXXXX XXIQDMTAQV TSPSGKTHEA EIXXXXXXXY DATA SEQUENCE CIRFVPAEMG THTVSVKYKG QHVPGSPFQF TVGPLGEGGA HKVRAGGPGL DATA SEQUENCE ERAEAGVPAE FSIWTREAGA GGLAIAVEGP SKAEISFEDR KDGSCGVAYV DATA SEQUENCE VQEPGDYEVS VKFNEEHIPD SPFVVPVASP S 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.442 176.300 0.236 0.000 1.140 -1 M CA 0.000 55.390 55.300 0.149 0.000 0.988 -1 M CB 0.000 32.682 32.600 0.136 0.000 1.302 2046 D N -0.023 120.538 120.400 0.267 0.000 2.402 2046 D HA 0.553 5.165 4.640 -0.047 0.000 0.252 2046 D C 1.079 177.472 176.300 0.154 0.000 1.294 2046 D CA 0.217 54.317 54.000 0.166 0.000 0.948 2046 D CB 1.513 42.361 40.800 0.080 0.000 1.202 2046 D HN 0.563 nan 8.370 nan 0.000 0.561 2047 A N 2.351 125.310 122.820 0.231 0.000 2.019 2047 A HA -0.146 4.146 4.320 -0.047 0.000 0.219 2047 A C 1.965 179.584 177.584 0.059 0.000 1.164 2047 A CA 1.910 54.074 52.037 0.211 0.000 0.644 2047 A CB -0.295 18.853 19.000 0.246 0.000 0.805 2047 A HN 0.550 nan 8.150 nan 0.000 0.449 2048 S N -0.864 114.866 115.700 0.049 0.000 2.481 2048 S HA -0.050 4.392 4.470 -0.047 0.000 0.231 2048 S C 1.650 176.246 174.600 -0.007 0.000 0.996 2048 S CA 0.576 58.791 58.200 0.025 0.000 0.942 2048 S CB -0.221 62.995 63.200 0.027 0.000 0.768 2048 S HN 0.497 nan 8.310 nan 0.000 0.520 2049 R N 1.162 121.639 120.500 -0.039 0.000 2.275 2049 R HA 0.299 4.611 4.340 -0.047 0.000 0.199 2049 R C 0.161 176.394 176.300 -0.112 0.000 0.989 2049 R CA -0.004 56.055 56.100 -0.068 0.000 1.016 2049 R CB -0.936 29.319 30.300 -0.075 0.000 0.918 2049 R HN 0.371 nan 8.270 nan 0.000 0.473 2050 V N 2.861 122.685 119.914 -0.150 0.000 2.585 2050 V HA 0.056 4.148 4.120 -0.047 0.000 0.296 2050 V C 0.849 176.915 176.094 -0.047 0.000 1.035 2050 V CA 0.216 62.415 62.300 -0.168 0.000 1.084 2050 V CB 0.621 32.319 31.823 -0.208 0.000 0.953 2050 V HN 0.075 nan 8.190 nan 0.000 0.483 2051 R N 3.164 123.642 120.500 -0.036 0.000 2.562 2051 R HA 0.753 5.065 4.340 -0.047 0.000 0.298 2051 R C -1.514 174.803 176.300 0.028 0.000 0.961 2051 R CA -0.648 55.458 56.100 0.011 0.000 0.881 2051 R CB 2.231 32.532 30.300 0.000 0.000 1.159 2051 R HN 0.537 nan 8.270 nan 0.000 0.450 2052 V N 2.070 122.010 119.914 0.043 0.000 2.531 2052 V HA 0.470 4.562 4.120 -0.047 0.000 0.301 2052 V C -0.498 175.558 176.094 -0.062 0.000 1.034 2052 V CA -0.673 61.617 62.300 -0.017 0.000 0.865 2052 V CB 1.665 33.396 31.823 -0.154 0.000 0.995 2052 V HN 0.994 nan 8.190 nan 0.000 0.424 2053 S N 2.361 118.051 115.700 -0.016 0.000 2.579 2053 S HA 1.024 5.466 4.470 -0.047 0.000 0.272 2053 S C -0.374 174.259 174.600 0.055 0.000 1.141 2053 S CA -0.237 57.960 58.200 -0.005 0.000 0.843 2053 S CB 2.230 65.441 63.200 0.018 0.000 1.122 2053 S HN 2.278 nan 8.310 nan 0.000 0.468 2054 G N 0.606 109.444 108.800 0.063 0.000 2.348 2054 G HA2 0.111 4.043 3.960 -0.047 0.000 0.606 2054 G HA3 0.111 4.043 3.960 -0.047 0.000 0.606 2054 G C -0.150 174.835 174.900 0.141 0.000 1.466 2054 G CA -0.343 44.823 45.100 0.110 0.000 0.950 2054 G HN 0.663 nan 8.290 nan 0.000 0.657 2055 Q N 0.045 119.923 119.800 0.129 0.000 2.135 2055 Q HA -0.072 4.240 4.340 -0.047 0.000 0.204 2055 Q C 2.593 178.592 176.000 -0.003 0.000 0.981 2055 Q CA 1.756 57.622 55.803 0.105 0.000 0.856 2055 Q CB -0.068 28.687 28.738 0.028 0.000 0.902 2055 Q HN 0.970 nan 8.270 nan 0.000 0.425 2056 G N 0.224 109.077 108.800 0.088 0.000 2.708 2056 G HA2 -0.110 3.822 3.960 -0.047 0.000 0.210 2056 G HA3 -0.110 3.822 3.960 -0.047 0.000 0.210 2056 G C 1.129 176.145 174.900 0.195 0.000 1.141 2056 G CA 0.088 45.296 45.100 0.180 0.000 0.788 2056 G HN 0.199 nan 8.290 nan 0.000 0.531 2057 L N -0.337 120.901 121.223 0.025 0.000 2.509 2057 L HA 0.146 4.458 4.340 -0.047 0.000 0.222 2057 L C 2.019 178.942 176.870 0.089 0.000 1.123 2057 L CA 1.063 55.797 54.840 -0.176 0.000 0.856 2057 L CB 0.053 41.886 42.059 -0.376 0.000 0.985 2057 L HN 0.653 nan 8.230 nan 0.000 0.456 2058 H N -3.518 115.572 119.070 0.034 0.000 3.680 2058 H HA 0.387 4.915 4.556 -0.047 0.000 0.260 2058 H C 0.014 175.388 175.328 0.076 0.000 1.183 2058 H CA -0.456 55.633 56.048 0.069 0.000 1.159 2058 H CB 0.722 30.521 29.762 0.062 0.000 1.567 2058 H HN 0.099 nan 8.280 nan 0.000 0.648 2059 E N 0.269 120.277 120.200 -0.319 0.000 2.388 2059 E HA 0.512 4.834 4.350 -0.047 0.000 0.289 2059 E C -1.311 175.183 176.600 -0.178 0.000 0.944 2059 E CA -0.693 55.517 56.400 -0.317 0.000 0.792 2059 E CB 1.920 31.213 29.700 -0.679 0.000 1.239 2059 E HN 0.494 nan 8.360 nan 0.000 0.412 2060 G N 1.826 110.567 108.800 -0.097 0.000 2.708 2060 G HA2 0.501 4.433 3.960 -0.047 0.000 0.289 2060 G HA3 0.501 4.433 3.960 -0.047 0.000 0.289 2060 G C -1.961 172.924 174.900 -0.026 0.000 1.416 2060 G CA -0.587 44.446 45.100 -0.112 0.000 0.829 2060 G HN 0.507 nan 8.290 nan 0.000 0.480 2061 H N -1.037 117.955 119.070 -0.130 0.000 2.806 2061 H HA 0.579 5.107 4.556 -0.046 0.000 0.367 2061 H C -0.079 175.209 175.328 -0.067 0.000 1.136 2061 H CA -0.385 55.623 56.048 -0.068 0.000 1.178 2061 H CB 2.037 31.775 29.762 -0.039 0.000 1.718 2061 H HN 0.534 nan 8.280 nan 0.000 0.540 2062 T N 4.944 119.344 114.554 -0.256 0.000 2.800 2062 T HA -0.060 4.262 4.350 -0.047 0.000 0.283 2062 T C -0.042 174.818 174.700 0.266 0.000 0.999 2062 T CA 1.407 63.473 62.100 -0.056 0.000 1.176 2062 T CB -0.548 68.290 68.868 -0.050 0.000 0.973 2062 T HN 0.609 nan 8.240 nan 0.000 0.519 2063 F N 0.845 120.798 119.950 0.004 0.000 3.034 2063 F HA -0.198 4.300 4.527 -0.048 0.000 0.286 2063 F C 0.748 176.553 175.800 0.008 0.000 0.804 2063 F CA 0.568 58.575 58.000 0.011 0.000 1.161 2063 F CB -1.621 37.395 39.000 0.026 0.000 1.317 2063 F HN 0.573 nan 8.300 nan 0.000 0.453 2064 E N 0.901 121.153 120.200 0.087 0.000 2.222 2064 E HA 0.368 4.690 4.350 -0.047 0.000 0.267 2064 E C -2.378 174.159 176.600 -0.106 0.000 0.884 2064 E CA -2.176 54.234 56.400 0.017 0.000 0.764 2064 E CB 1.966 31.689 29.700 0.038 0.000 1.169 2064 E HN -0.212 nan 8.360 nan 0.000 0.413 2065 P HA 0.146 nan 4.420 nan 0.000 0.276 2065 P C -1.293 175.847 177.300 -0.267 0.000 1.235 2065 P CA -0.205 62.778 63.100 -0.195 0.000 0.772 2065 P CB 1.022 32.649 31.700 -0.122 0.000 0.871 2066 A N 3.468 125.991 122.820 -0.494 0.000 2.324 2066 A HA 0.648 4.940 4.320 -0.047 0.000 0.330 2066 A C -0.112 177.305 177.584 -0.279 0.000 1.165 2066 A CA -0.543 51.208 52.037 -0.476 0.000 0.813 2066 A CB 0.911 19.447 19.000 -0.774 0.000 1.197 2066 A HN 0.651 nan 8.150 nan 0.000 0.484 2067 E N 0.598 120.771 120.200 -0.045 0.000 2.314 2067 E HA 0.749 5.071 4.350 -0.047 0.000 0.272 2067 E C -1.217 175.481 176.600 0.163 0.000 0.884 2067 E CA -0.682 55.725 56.400 0.012 0.000 0.753 2067 E CB 1.740 31.400 29.700 -0.065 0.000 1.213 2067 E HN 0.792 nan 8.360 nan 0.000 0.432 2068 F N 0.009 119.966 119.950 0.013 0.000 2.626 2068 F HA 0.697 5.195 4.527 -0.047 0.000 0.311 2068 F C -1.609 174.171 175.800 -0.033 0.000 1.088 2068 F CA -1.518 56.465 58.000 -0.027 0.000 0.949 2068 F CB 0.892 39.848 39.000 -0.073 0.000 1.322 2068 F HN 0.309 nan 8.300 nan 0.000 0.461 2069 I N 2.892 123.541 120.570 0.131 0.000 2.354 2069 I HA 0.412 4.554 4.170 -0.047 0.000 0.292 2069 I C -0.510 175.674 176.117 0.112 0.000 0.989 2069 I CA -0.508 60.815 61.300 0.039 0.000 1.188 2069 I CB 1.568 39.583 38.000 0.025 0.000 1.342 2069 I HN 0.490 nan 8.210 nan 0.000 0.457 2070 I N 5.284 125.890 120.570 0.061 0.000 2.312 2070 I HA 0.263 4.405 4.170 -0.047 0.000 0.290 2070 I C -0.556 175.569 176.117 0.014 0.000 1.008 2070 I CA -0.479 60.866 61.300 0.075 0.000 1.226 2070 I CB 1.121 39.182 38.000 0.102 0.000 1.371 2070 I HN 0.442 nan 8.210 nan 0.000 0.468 2071 D N 4.380 124.776 120.400 -0.005 0.000 2.427 2071 D HA 0.172 4.784 4.640 -0.047 0.000 0.226 2071 D C 0.371 176.614 176.300 -0.095 0.000 1.076 2071 D CA -0.099 53.878 54.000 -0.039 0.000 0.849 2071 D CB 1.550 42.332 40.800 -0.029 0.000 1.052 2071 D HN 0.450 nan 8.370 nan 0.000 0.515 2072 T N 2.925 117.409 114.554 -0.118 0.000 3.044 2072 T HA 0.129 4.451 4.350 -0.047 0.000 0.260 2072 T C 1.623 176.204 174.700 -0.198 0.000 1.019 2072 T CA 0.056 62.016 62.100 -0.232 0.000 0.921 2072 T CB 0.097 68.861 68.868 -0.173 0.000 1.053 2072 T HN 0.305 nan 8.240 nan 0.000 0.533 2073 R N 0.975 121.402 120.500 -0.121 0.000 2.127 2073 R HA -0.039 4.273 4.340 -0.047 0.000 0.238 2073 R C 1.078 177.315 176.300 -0.104 0.000 1.134 2073 R CA 1.585 57.629 56.100 -0.094 0.000 0.975 2073 R CB -0.010 30.251 30.300 -0.064 0.000 0.865 2073 R HN 0.318 nan 8.270 nan 0.000 0.447 2074 D N -0.525 119.806 120.400 -0.114 0.000 2.349 2074 D HA 0.083 4.694 4.640 -0.047 0.000 0.214 2074 D C 0.974 177.207 176.300 -0.111 0.000 1.063 2074 D CA 0.314 54.258 54.000 -0.095 0.000 0.847 2074 D CB 0.632 41.389 40.800 -0.071 0.000 0.933 2074 D HN 0.209 nan 8.370 nan 0.000 0.513 2075 A N 0.349 123.057 122.820 -0.187 0.000 2.218 2075 A HA 0.465 4.757 4.320 -0.047 0.000 0.209 2075 A C 1.545 179.129 177.584 0.001 0.000 1.168 2075 A CA 0.893 52.797 52.037 -0.221 0.000 0.804 2075 A CB -0.158 18.372 19.000 -0.784 0.000 0.834 2075 A HN 0.257 nan 8.150 nan 0.000 0.482 2076 G N -0.900 107.876 108.800 -0.040 0.000 2.550 2076 G HA2 -0.292 3.640 3.960 -0.047 0.000 0.277 2076 G HA3 -0.292 3.640 3.960 -0.047 0.000 0.277 2076 G C -0.194 174.721 174.900 0.025 0.000 1.190 2076 G CA 0.319 45.371 45.100 -0.079 0.000 0.971 2076 G HN 0.506 nan 8.290 nan 0.000 0.559 2077 Y N 1.846 122.264 120.300 0.195 0.000 2.316 2077 Y HA 0.527 5.049 4.550 -0.047 0.000 0.331 2077 Y C 1.147 177.081 175.900 0.057 0.000 1.083 2077 Y CA 0.857 59.039 58.100 0.138 0.000 1.206 2077 Y CB 1.451 39.944 38.460 0.055 0.000 1.195 2077 Y HN 1.523 nan 8.280 nan 0.000 0.497 2078 G N 0.643 109.463 108.800 0.033 0.000 2.358 2078 G HA2 0.417 4.349 3.960 -0.047 0.000 0.303 2078 G HA3 0.417 4.349 3.960 -0.047 0.000 0.303 2078 G C -1.000 173.495 174.900 -0.675 0.000 1.537 2078 G CA -0.497 44.257 45.100 -0.576 0.000 0.928 2078 G HN 0.832 nan 8.290 nan 0.000 0.656 2079 G N -1.009 107.462 108.800 -0.548 0.000 2.425 2079 G HA2 0.657 4.589 3.960 -0.047 0.000 0.302 2079 G HA3 0.657 4.589 3.960 -0.047 0.000 0.302 2079 G C -0.902 173.873 174.900 -0.208 0.000 1.159 2079 G CA -0.577 44.371 45.100 -0.254 0.000 0.865 2079 G HN 0.823 nan 8.290 nan 0.000 0.515 2080 L N 1.519 122.752 121.223 0.018 0.000 2.282 2080 L HA 0.604 4.915 4.340 -0.047 0.000 0.288 2080 L C 0.552 177.452 176.870 0.050 0.000 1.033 2080 L CA -0.600 54.315 54.840 0.124 0.000 0.807 2080 L CB 1.421 43.587 42.059 0.179 0.000 1.209 2080 L HN 0.596 nan 8.230 nan 0.000 0.423 2081 S N 5.312 121.036 115.700 0.039 0.000 2.513 2081 S HA 0.845 5.287 4.470 -0.047 0.000 0.299 2081 S C -0.958 173.657 174.600 0.025 0.000 1.087 2081 S CA -0.752 57.456 58.200 0.013 0.000 1.012 2081 S CB 1.650 64.838 63.200 -0.020 0.000 1.044 2081 S HN 0.640 nan 8.310 nan 0.000 0.485 2082 L N 2.667 123.909 121.223 0.031 0.000 2.505 2082 L HA 0.732 5.044 4.340 -0.047 0.000 0.266 2082 L C -0.976 175.917 176.870 0.038 0.000 0.954 2082 L CA -0.042 54.829 54.840 0.052 0.000 0.852 2082 L CB 2.075 44.188 42.059 0.090 0.000 1.282 2082 L HN 1.088 nan 8.230 nan 0.000 0.403 2083 S N 4.440 120.162 115.700 0.037 0.000 2.569 2083 S HA 0.746 5.188 4.470 -0.047 0.000 0.280 2083 S C -0.904 173.714 174.600 0.030 0.000 1.111 2083 S CA -0.764 57.455 58.200 0.032 0.000 0.887 2083 S CB 1.958 65.175 63.200 0.029 0.000 1.095 2083 S HN 0.492 nan 8.310 nan 0.000 0.476 2084 I N 1.828 122.411 120.570 0.021 0.000 2.439 2084 I HA 0.378 4.520 4.170 -0.047 0.000 0.283 2084 I C -0.488 175.680 176.117 0.085 0.000 1.023 2084 I CA -0.371 60.939 61.300 0.017 0.000 1.100 2084 I CB 1.636 39.578 38.000 -0.097 0.000 1.238 2084 I HN 0.697 nan 8.210 nan 0.000 0.445 2085 E N 4.918 125.172 120.200 0.091 0.000 2.179 2085 E HA 0.785 5.106 4.350 -0.047 0.000 0.275 2085 E C -0.010 176.588 176.600 -0.004 0.000 0.945 2085 E CA -0.668 55.762 56.400 0.050 0.000 0.792 2085 E CB 2.873 32.586 29.700 0.021 0.000 1.125 2085 E HN 0.788 nan 8.360 nan 0.000 0.397 2086 G N 1.881 110.585 108.800 -0.159 0.000 2.435 2086 G HA2 0.152 4.084 3.960 -0.047 0.000 0.296 2086 G HA3 0.152 4.084 3.960 -0.047 0.000 0.296 2086 G C -2.214 172.430 174.900 -0.426 0.000 1.240 2086 G CA -0.656 44.092 45.100 -0.588 0.000 0.872 2086 G HN 0.309 nan 8.290 nan 0.000 0.480 2087 P HA 0.074 nan 4.420 nan 0.000 0.216 2087 P C 0.832 178.067 177.300 -0.107 0.000 1.150 2087 P CA 1.965 64.916 63.100 -0.249 0.000 0.837 2087 P CB 0.079 31.641 31.700 -0.231 0.000 0.786 2088 S N -2.792 112.885 115.700 -0.037 0.000 2.651 2088 S HA 0.455 4.896 4.470 -0.047 0.000 0.279 2088 S C -0.755 173.908 174.600 0.106 0.000 1.148 2088 S CA -1.106 57.117 58.200 0.038 0.000 0.837 2088 S CB 1.738 64.966 63.200 0.047 0.000 1.138 2088 S HN -0.204 nan 8.310 nan 0.000 0.478 2089 K N 0.603 121.046 120.400 0.071 0.000 2.382 2089 K HA 0.481 4.773 4.320 -0.047 0.000 0.275 2089 K C -1.038 175.611 176.600 0.081 0.000 1.009 2089 K CA -0.454 55.878 56.287 0.076 0.000 0.970 2089 K CB 0.928 33.455 32.500 0.045 0.000 0.934 2089 K HN 0.383 nan 8.250 nan 0.000 0.479 2090 V N 3.497 123.462 119.914 0.086 0.000 2.487 2090 V HA 0.066 4.158 4.120 -0.047 0.000 0.298 2090 V C -0.857 175.274 176.094 0.062 0.000 1.028 2090 V CA -0.907 61.442 62.300 0.081 0.000 0.860 2090 V CB 1.772 33.669 31.823 0.122 0.000 0.991 2090 V HN 0.705 nan 8.190 nan 0.000 0.427 2091 D N 5.457 125.880 120.400 0.039 0.000 2.425 2091 D HA 0.354 4.966 4.640 -0.047 0.000 0.247 2091 D C -0.270 176.065 176.300 0.059 0.000 1.147 2091 D CA 0.729 54.750 54.000 0.034 0.000 0.879 2091 D CB 0.982 41.789 40.800 0.011 0.000 1.179 2091 D HN 0.341 nan 8.370 nan 0.000 0.456 2092 I N 1.818 122.414 120.570 0.045 0.000 2.545 2092 I HA 0.291 4.433 4.170 -0.047 0.000 0.292 2092 I C 0.130 176.252 176.117 0.009 0.000 1.040 2092 I CA -0.762 60.566 61.300 0.046 0.000 1.068 2092 I CB 2.048 40.071 38.000 0.039 0.000 1.251 2092 I HN 0.152 nan 8.210 nan 0.000 0.424 2093 N N 2.868 121.561 118.700 -0.011 0.000 2.272 2093 N HA 0.671 5.383 4.740 -0.047 0.000 0.305 2093 N C -1.348 174.121 175.510 -0.068 0.000 1.103 2093 N CA -0.301 52.728 53.050 -0.034 0.000 0.791 2093 N CB 2.208 40.674 38.487 -0.034 0.000 1.356 2093 N HN 0.734 nan 8.380 nan 0.000 0.486 2094 T N -0.895 113.623 114.554 -0.061 0.000 2.900 2094 T HA 0.488 4.810 4.350 -0.047 0.000 0.295 2094 T C -1.113 173.552 174.700 -0.058 0.000 1.044 2094 T CA -0.815 61.237 62.100 -0.079 0.000 0.995 2094 T CB 1.995 70.825 68.868 -0.063 0.000 1.072 2094 T HN 0.460 nan 8.240 nan 0.000 0.473 2095 E N 1.398 121.559 120.200 -0.064 0.000 2.265 2095 E HA 0.264 4.586 4.350 -0.047 0.000 0.262 2095 E C -1.435 175.141 176.600 -0.040 0.000 0.889 2095 E CA -0.943 55.429 56.400 -0.046 0.000 0.789 2095 E CB 1.344 31.015 29.700 -0.047 0.000 1.221 2095 E HN 0.561 nan 8.360 nan 0.000 0.414 2096 D N 3.884 124.269 120.400 -0.026 0.000 2.346 2096 D HA 0.053 4.665 4.640 -0.047 0.000 0.267 2096 D C 0.175 176.464 176.300 -0.019 0.000 1.320 2096 D CA 0.469 54.458 54.000 -0.018 0.000 0.951 2096 D CB 0.428 41.223 40.800 -0.009 0.000 1.079 2096 D HN 0.318 nan 8.370 nan 0.000 0.509 2097 L N 1.730 122.940 121.223 -0.022 0.000 2.466 2097 L HA 0.065 4.377 4.340 -0.047 0.000 0.257 2097 L C 2.118 178.979 176.870 -0.015 0.000 1.189 2097 L CA -0.541 54.287 54.840 -0.020 0.000 0.813 2097 L CB 0.474 42.519 42.059 -0.023 0.000 1.118 2097 L HN 0.375 nan 8.230 nan 0.000 0.471 2098 E N 0.400 120.591 120.200 -0.014 0.000 2.130 2098 E HA -0.273 4.048 4.350 -0.047 0.000 0.196 2098 E C 0.608 177.201 176.600 -0.011 0.000 0.998 2098 E CA 1.816 58.210 56.400 -0.011 0.000 0.806 2098 E CB -0.389 29.305 29.700 -0.011 0.000 0.738 2098 E HN 0.831 nan 8.360 nan 0.000 0.459 2099 D N -0.453 119.939 120.400 -0.013 0.000 2.323 2099 D HA 0.174 4.786 4.640 -0.047 0.000 0.239 2099 D C 1.044 177.334 176.300 -0.016 0.000 1.129 2099 D CA 0.353 54.344 54.000 -0.014 0.000 0.865 2099 D CB 0.437 41.229 40.800 -0.014 0.000 0.913 2099 D HN 0.364 nan 8.370 nan 0.000 0.517 2100 G N -0.925 107.866 108.800 -0.015 0.000 2.143 2100 G HA2 -0.287 3.644 3.960 -0.047 0.000 0.248 2100 G HA3 -0.287 3.644 3.960 -0.047 0.000 0.248 2100 G C 0.430 175.319 174.900 -0.018 0.000 0.991 2100 G CA 0.446 45.536 45.100 -0.016 0.000 0.689 2100 G HN 0.468 nan 8.290 nan 0.000 0.522 2101 T N -0.568 113.975 114.554 -0.018 0.000 2.912 2101 T HA 0.549 4.871 4.350 -0.047 0.000 0.280 2101 T C 0.060 174.747 174.700 -0.022 0.000 0.989 2101 T CA 0.385 62.473 62.100 -0.020 0.000 0.995 2101 T CB 1.869 70.725 68.868 -0.020 0.000 1.077 2101 T HN 0.887 nan 8.240 nan 0.000 0.531 2102 C N 3.123 122.407 119.300 -0.027 0.000 2.346 2102 C HA 0.683 5.115 4.460 -0.047 0.000 0.326 2102 C C -0.061 174.880 174.990 -0.081 0.000 1.224 2102 C CA -0.935 58.057 59.018 -0.042 0.000 1.408 2102 C CB -0.206 27.518 27.740 -0.028 0.000 2.089 2102 C HN 0.982 nan 8.230 nan 0.000 0.456 2103 R N 4.650 125.093 120.500 -0.096 0.000 2.298 2103 R HA 0.625 4.937 4.340 -0.047 0.000 0.310 2103 R C -1.003 175.159 176.300 -0.229 0.000 1.068 2103 R CA -0.097 55.915 56.100 -0.147 0.000 0.957 2103 R CB 0.726 30.964 30.300 -0.102 0.000 1.003 2103 R HN 0.681 nan 8.270 nan 0.000 0.454 2104 V N 4.439 124.093 119.914 -0.434 0.000 2.398 2104 V HA 0.360 4.452 4.120 -0.047 0.000 0.286 2104 V C -0.285 175.555 176.094 -0.422 0.000 1.026 2104 V CA -0.491 61.475 62.300 -0.557 0.000 0.868 2104 V CB 1.899 33.068 31.823 -1.091 0.000 0.982 2104 V HN 0.861 nan 8.190 nan 0.000 0.443 2105 T N 5.398 119.836 114.554 -0.194 0.000 2.812 2105 T HA 0.642 4.964 4.350 -0.047 0.000 0.282 2105 T C -0.934 173.786 174.700 0.034 0.000 0.990 2105 T CA -0.347 61.700 62.100 -0.089 0.000 0.960 2105 T CB 0.867 69.680 68.868 -0.091 0.000 0.948 2105 T HN 0.663 nan 8.240 nan 0.000 0.438 2106 Y N -0.823 119.425 120.300 -0.088 0.000 2.536 2106 Y HA 0.764 5.286 4.550 -0.047 0.000 0.347 2106 Y C -0.989 174.859 175.900 -0.087 0.000 1.000 2106 Y CA -1.451 56.608 58.100 -0.068 0.000 1.051 2106 Y CB 1.001 39.442 38.460 -0.032 0.000 1.259 2106 Y HN 0.528 nan 8.280 nan 0.000 0.468 2107 C N 4.486 123.749 119.300 -0.063 0.000 2.362 2107 C HA 0.487 4.919 4.460 -0.047 0.000 0.309 2107 C C -2.582 172.307 174.990 -0.168 0.000 1.110 2107 C CA -1.428 57.487 59.018 -0.171 0.000 1.485 2107 C CB 0.098 27.767 27.740 -0.119 0.000 1.949 2107 C HN 0.560 nan 8.230 nan 0.000 0.419 2108 P HA 0.283 nan 4.420 nan 0.000 0.284 2108 P C 0.598 177.674 177.300 -0.374 0.000 1.253 2108 P CA 0.147 63.098 63.100 -0.248 0.000 0.800 2108 P CB 1.097 32.566 31.700 -0.386 0.000 0.961 2109 T N -1.649 112.692 114.554 -0.355 0.000 3.069 2109 T HA 0.251 4.573 4.350 -0.047 0.000 0.252 2109 T C 0.261 174.813 174.700 -0.246 0.000 1.053 2109 T CA 0.078 61.792 62.100 -0.644 0.000 0.964 2109 T CB -0.016 68.537 68.868 -0.525 0.000 1.005 2109 T HN 0.399 nan 8.240 nan 0.000 0.532 2110 E N 1.975 122.146 120.200 -0.049 0.000 2.308 2110 E HA 0.385 4.706 4.350 -0.047 0.000 0.275 2110 E C -2.926 173.742 176.600 0.113 0.000 0.890 2110 E CA -2.449 53.980 56.400 0.048 0.000 0.754 2110 E CB 2.841 32.575 29.700 0.056 0.000 1.207 2110 E HN 0.122 nan 8.360 nan 0.000 0.426 2111 P HA 0.352 nan 4.420 nan 0.000 0.275 2111 P C 0.218 177.581 177.300 0.105 0.000 1.266 2111 P CA 0.191 63.328 63.100 0.060 0.000 0.793 2111 P CB 0.908 32.598 31.700 -0.017 0.000 1.074 2112 G N 0.158 109.033 108.800 0.125 0.000 2.318 2112 G HA2 -0.102 3.830 3.960 -0.047 0.000 0.367 2112 G HA3 -0.102 3.830 3.960 -0.047 0.000 0.367 2112 G C -1.363 173.624 174.900 0.146 0.000 1.260 2112 G CA -0.747 44.390 45.100 0.063 0.000 1.055 2112 G HN 0.575 nan 8.290 nan 0.000 0.484 2113 N N 0.555 119.260 118.700 0.008 0.000 2.419 2113 N HA 0.620 5.332 4.740 -0.047 0.000 0.264 2113 N C -1.107 174.368 175.510 -0.059 0.000 1.031 2113 N CA 0.107 53.184 53.050 0.047 0.000 0.951 2113 N CB 0.971 39.462 38.487 0.006 0.000 1.101 2113 N HN 0.417 nan 8.380 nan 0.000 0.488 2114 Y N 0.811 121.124 120.300 0.021 0.000 2.587 2114 Y HA 0.615 5.137 4.550 -0.047 0.000 0.337 2114 Y C 0.560 176.468 175.900 0.013 0.000 1.065 2114 Y CA -1.125 56.984 58.100 0.014 0.000 1.126 2114 Y CB 1.508 39.980 38.460 0.021 0.000 1.279 2114 Y HN 0.331 nan 8.280 nan 0.000 0.489 2115 I N -0.095 120.576 120.570 0.169 0.000 2.582 2115 I HA 0.631 4.773 4.170 -0.047 0.000 0.292 2115 I C -1.490 174.677 176.117 0.084 0.000 1.066 2115 I CA -0.931 60.434 61.300 0.108 0.000 1.053 2115 I CB 2.232 40.272 38.000 0.066 0.000 1.241 2115 I HN 0.373 nan 8.210 nan 0.000 0.421 2116 I N 5.013 125.631 120.570 0.079 0.000 2.328 2116 I HA 0.310 4.452 4.170 -0.047 0.000 0.287 2116 I C -0.382 175.823 176.117 0.147 0.000 1.012 2116 I CA -0.364 60.960 61.300 0.039 0.000 1.195 2116 I CB 0.920 38.839 38.000 -0.135 0.000 1.350 2116 I HN 0.538 nan 8.210 nan 0.000 0.464 2117 N N 8.176 126.946 118.700 0.118 0.000 2.422 2117 N HA 0.444 5.156 4.740 -0.047 0.000 0.264 2117 N C -0.664 174.890 175.510 0.074 0.000 1.063 2117 N CA -0.037 53.090 53.050 0.128 0.000 0.959 2117 N CB 1.802 40.342 38.487 0.088 0.000 1.087 2117 N HN 0.459 nan 8.380 nan 0.000 0.483 2118 I N 2.368 122.992 120.570 0.090 0.000 2.439 2118 I HA 0.257 4.399 4.170 -0.047 0.000 0.283 2118 I C -0.151 175.961 176.117 -0.009 0.000 1.023 2118 I CA -0.525 60.830 61.300 0.091 0.000 1.100 2118 I CB 1.229 39.356 38.000 0.212 0.000 1.238 2118 I HN 0.103 nan 8.210 nan 0.000 0.445 2119 K N 5.543 125.907 120.400 -0.059 0.000 2.203 2119 K HA 0.617 4.909 4.320 -0.047 0.000 0.251 2119 K C -1.323 175.351 176.600 0.124 0.000 0.944 2119 K CA -0.768 55.486 56.287 -0.055 0.000 0.829 2119 K CB 2.624 35.019 32.500 -0.176 0.000 1.125 2119 K HN 0.304 nan 8.250 nan 0.000 0.430 2120 F N 1.182 121.125 119.950 -0.011 0.000 2.507 2120 F HA 0.407 4.905 4.527 -0.047 0.000 0.328 2120 F C -0.198 175.611 175.800 0.016 0.000 1.136 2120 F CA -0.422 57.586 58.000 0.013 0.000 0.930 2120 F CB 1.512 40.530 39.000 0.029 0.000 1.166 2120 F HN 0.796 nan 8.300 nan 0.000 0.436 2121 A N 4.449 126.973 122.820 -0.492 0.000 2.610 2121 A HA -0.227 4.065 4.320 -0.047 0.000 0.299 2121 A C 0.846 178.365 177.584 -0.109 0.000 1.487 2121 A CA 1.287 53.141 52.037 -0.305 0.000 0.743 2121 A CB -2.398 16.432 19.000 -0.283 0.000 1.070 2121 A HN 1.235 nan 8.150 nan 0.000 0.439 2122 D N -2.623 117.726 120.400 -0.085 0.000 2.882 2122 D HA -0.201 4.411 4.640 -0.047 0.000 0.229 2122 D C -0.079 176.220 176.300 -0.001 0.000 1.167 2122 D CA 2.382 56.357 54.000 -0.042 0.000 0.759 2122 D CB -0.514 40.266 40.800 -0.033 0.000 1.088 2122 D HN 1.301 nan 8.370 nan 0.000 0.425 2123 Q N -0.134 119.679 119.800 0.023 0.000 2.321 2123 Q HA 0.412 4.724 4.340 -0.047 0.000 0.270 2123 Q C -1.165 174.893 176.000 0.095 0.000 1.032 2123 Q CA -0.715 55.137 55.803 0.080 0.000 0.784 2123 Q CB 0.863 29.660 28.738 0.097 0.000 1.264 2123 Q HN 0.294 nan 8.270 nan 0.000 0.448 2124 H N 0.957 120.061 119.070 0.056 0.000 3.094 2124 H HA 0.185 4.713 4.556 -0.047 0.000 0.320 2124 H C 0.318 175.683 175.328 0.061 0.000 1.000 2124 H CA 0.972 57.050 56.048 0.050 0.000 1.413 2124 H CB 0.473 30.237 29.762 0.005 0.000 1.405 2124 H HN 0.548 nan 8.280 nan 0.000 0.586 2125 V N 2.469 122.487 119.914 0.174 0.000 3.083 2125 V HA 0.344 4.436 4.120 -0.047 0.000 0.306 2125 V C -2.264 173.883 176.094 0.089 0.000 1.077 2125 V CA -2.336 60.046 62.300 0.137 0.000 1.073 2125 V CB 0.759 32.670 31.823 0.146 0.000 1.081 2125 V HN 0.599 nan 8.190 nan 0.000 0.474 2126 P HA 0.272 nan 4.420 nan 0.000 0.264 2126 P C 0.956 178.227 177.300 -0.048 0.000 1.183 2126 P CA 1.842 64.945 63.100 0.006 0.000 0.763 2126 P CB 0.555 32.271 31.700 0.027 0.000 0.807 2127 G N 1.642 110.310 108.800 -0.221 0.000 2.225 2127 G HA2 -0.257 3.675 3.960 -0.047 0.000 0.254 2127 G HA3 -0.257 3.675 3.960 -0.047 0.000 0.254 2127 G C 0.492 174.633 174.900 -1.264 0.000 0.988 2127 G CA 0.273 45.009 45.100 -0.607 0.000 0.625 2127 G HN 0.771 nan 8.290 nan 0.000 0.527 2128 S N 2.566 117.847 115.700 -0.698 0.000 2.525 2128 S HA 0.659 5.101 4.470 -0.047 0.000 0.278 2128 S C -1.869 172.598 174.600 -0.223 0.000 1.234 2128 S CA -0.718 57.222 58.200 -0.432 0.000 1.058 2128 S CB 1.486 64.760 63.200 0.123 0.000 0.983 2128 S HN 0.360 nan 8.310 nan 0.000 0.495 2129 P HA 0.363 nan 4.420 nan 0.000 0.281 2129 P C -1.181 175.968 177.300 -0.252 0.000 1.249 2129 P CA -0.526 62.519 63.100 -0.092 0.000 0.810 2129 P CB 0.390 32.101 31.700 0.018 0.000 1.008 2130 F N -0.163 119.768 119.950 -0.032 0.000 2.404 2130 F HA 0.240 4.739 4.527 -0.047 0.000 0.345 2130 F C 1.184 176.973 175.800 -0.019 0.000 1.110 2130 F CA -0.126 57.845 58.000 -0.048 0.000 1.130 2130 F CB 0.884 39.812 39.000 -0.119 0.000 1.129 2130 F HN 0.118 nan 8.300 nan 0.000 0.500 2131 S N 2.501 118.294 115.700 0.155 0.000 2.474 2131 S HA 0.460 4.902 4.470 -0.047 0.000 0.276 2131 S C -0.326 174.371 174.600 0.162 0.000 1.227 2131 S CA -0.616 57.660 58.200 0.127 0.000 1.050 2131 S CB 0.714 63.966 63.200 0.087 0.000 0.939 2131 S HN 0.328 nan 8.310 nan 0.000 0.490 2132 V N 5.182 125.195 119.914 0.165 0.000 2.417 2132 V HA 0.368 4.459 4.120 -0.047 0.000 0.291 2132 V C -0.017 176.186 176.094 0.182 0.000 1.024 2132 V CA -0.796 61.601 62.300 0.163 0.000 0.861 2132 V CB 1.682 33.596 31.823 0.152 0.000 0.985 2132 V HN 0.690 nan 8.190 nan 0.000 0.436 2133 K N 3.621 124.099 120.400 0.131 0.000 2.263 2133 K HA 0.585 4.877 4.320 -0.047 0.000 0.272 2133 K C -1.111 175.540 176.600 0.086 0.000 1.033 2133 K CA -0.483 55.876 56.287 0.120 0.000 0.884 2133 K CB 1.918 34.472 32.500 0.090 0.000 1.107 2133 K HN 0.449 nan 8.250 nan 0.000 0.460 2134 V N 3.691 123.676 119.914 0.118 0.000 2.328 2134 V HA 0.112 4.204 4.120 -0.047 0.000 0.278 2134 V C 0.485 176.578 176.094 -0.002 0.000 1.021 2134 V CA -0.813 61.507 62.300 0.033 0.000 0.838 2134 V CB 0.980 32.796 31.823 -0.012 0.000 0.999 2134 V HN 0.859 nan 8.190 nan 0.000 0.447 2135 T N 1.921 116.448 114.554 -0.045 0.000 2.882 2135 T HA 0.826 5.148 4.350 -0.047 0.000 0.287 2135 T C 0.348 174.854 174.700 -0.324 0.000 1.014 2135 T CA 0.225 62.276 62.100 -0.083 0.000 1.049 2135 T CB 1.771 70.651 68.868 0.021 0.000 1.001 2135 T HN 1.443 nan 8.240 nan 0.000 0.525 2136 G N 0.457 109.123 108.800 -0.224 0.000 2.359 2136 G HA2 0.257 4.189 3.960 -0.047 0.000 0.293 2136 G HA3 0.257 4.189 3.960 -0.047 0.000 0.293 2136 G C -1.627 173.236 174.900 -0.062 0.000 1.300 2136 G CA -1.117 43.827 45.100 -0.260 0.000 0.888 2136 G HN 0.823 nan 8.290 nan 0.000 0.541 2137 E N 0.256 120.454 120.200 -0.003 0.000 2.324 2137 E HA 0.430 4.752 4.350 -0.047 0.000 0.271 2137 E C 1.186 177.801 176.600 0.025 0.000 1.028 2137 E CA 0.221 56.637 56.400 0.027 0.000 0.890 2137 E CB 1.041 30.768 29.700 0.046 0.000 1.004 2137 E HN 0.891 nan 8.360 nan 0.000 0.431 2138 G N 2.149 110.954 108.800 0.008 0.000 2.707 2138 G HA2 -0.219 3.713 3.960 -0.047 0.000 0.231 2138 G HA3 -0.219 3.713 3.960 -0.047 0.000 0.231 2138 G C 0.878 175.791 174.900 0.021 0.000 1.246 2138 G CA -0.068 45.026 45.100 -0.009 0.000 0.852 2138 G HN 0.750 nan 8.290 nan 0.000 0.584 2139 R N -0.752 119.758 120.500 0.016 0.000 2.153 2139 R HA 0.123 4.435 4.340 -0.047 0.000 0.218 2139 R C 0.202 176.529 176.300 0.045 0.000 1.072 2139 R CA 0.506 56.635 56.100 0.048 0.000 0.990 2139 R CB -0.025 30.307 30.300 0.054 0.000 0.889 2139 R HN 0.228 nan 8.270 nan 0.000 0.452 2140 V N 1.114 121.051 119.914 0.039 0.000 2.540 2140 V HA 0.342 4.434 4.120 -0.047 0.000 0.302 2140 V C -0.853 175.274 176.094 0.056 0.000 1.035 2140 V CA -0.941 61.390 62.300 0.052 0.000 0.873 2140 V CB 1.846 33.711 31.823 0.070 0.000 0.992 2140 V HN 0.176 nan 8.190 nan 0.000 0.428 2141 K N 3.393 123.823 120.400 0.050 0.000 2.463 2141 K HA 0.508 4.800 4.320 -0.047 0.000 0.255 2141 K C -1.025 175.602 176.600 0.045 0.000 0.942 2141 K CA -0.512 55.805 56.287 0.050 0.000 0.814 2141 K CB 1.380 33.905 32.500 0.041 0.000 1.122 2141 K HN 0.683 nan 8.250 nan 0.000 0.425 2142 E N 2.383 122.612 120.200 0.048 0.000 2.165 2142 E HA 0.230 4.552 4.350 -0.047 0.000 0.266 2142 E C -1.183 175.440 176.600 0.038 0.000 0.889 2142 E CA -0.536 55.889 56.400 0.042 0.000 0.756 2142 E CB 1.993 31.723 29.700 0.048 0.000 1.131 2142 E HN 0.729 nan 8.360 nan 0.000 0.411 2143 S N 2.374 118.092 115.700 0.030 0.000 2.548 2143 S HA 0.719 5.161 4.470 -0.047 0.000 0.286 2143 S C -0.506 174.100 174.600 0.009 0.000 1.098 2143 S CA -0.881 57.336 58.200 0.028 0.000 0.930 2143 S CB 1.750 64.962 63.200 0.021 0.000 1.070 2143 S HN 0.478 nan 8.310 nan 0.000 0.480 2144 I N 1.955 122.527 120.570 0.002 0.000 2.465 2144 I HA 0.680 4.822 4.170 -0.047 0.000 0.291 2144 I C -0.804 175.250 176.117 -0.105 0.000 1.014 2144 I CA 0.001 61.264 61.300 -0.061 0.000 1.093 2144 I CB 2.191 40.151 38.000 -0.066 0.000 1.267 2144 I HN 0.961 nan 8.210 nan 0.000 0.431 2145 T N 5.758 120.219 114.554 -0.154 0.000 2.949 2145 T HA 0.527 4.849 4.350 -0.047 0.000 0.300 2145 T C -0.875 173.701 174.700 -0.206 0.000 0.988 2145 T CA -0.714 61.301 62.100 -0.141 0.000 0.993 2145 T CB 0.774 69.601 68.868 -0.069 0.000 0.984 2145 T HN 0.636 nan 8.240 nan 0.000 0.442 2146 R N 3.436 123.785 120.500 -0.252 0.000 2.294 2146 R HA 0.690 5.002 4.340 -0.047 0.000 0.319 2146 R C -0.566 175.683 176.300 -0.085 0.000 0.984 2146 R CA -0.467 55.478 56.100 -0.259 0.000 0.861 2146 R CB 0.612 30.655 30.300 -0.429 0.000 1.104 2146 R HN 0.702 nan 8.270 nan 0.000 0.451 2147 R N 2.901 123.361 120.500 -0.067 0.000 2.628 2147 R HA 0.450 4.762 4.340 -0.047 0.000 0.288 2147 R C -0.954 175.339 176.300 -0.011 0.000 0.980 2147 R CA -1.068 55.010 56.100 -0.035 0.000 0.891 2147 R CB 2.234 32.502 30.300 -0.052 0.000 1.188 2147 R HN 0.546 nan 8.270 nan 0.000 0.450 2148 R N 2.482 122.987 120.500 0.008 0.000 2.480 2148 R HA 0.420 4.732 4.340 -0.047 0.000 0.306 2148 R C -0.958 175.341 176.300 -0.003 0.000 0.958 2148 R CA -0.605 55.504 56.100 0.016 0.000 0.861 2148 R CB 1.240 31.570 30.300 0.051 0.000 1.171 2148 R HN 0.526 nan 8.270 nan 0.000 0.445 2149 R N 2.328 122.821 120.500 -0.012 0.000 2.637 2149 R HA 0.683 4.995 4.340 -0.047 0.000 0.291 2149 R C -1.202 175.084 176.300 -0.023 0.000 0.963 2149 R CA -0.757 55.330 56.100 -0.023 0.000 0.901 2149 R CB 2.315 32.599 30.300 -0.027 0.000 1.160 2149 R HN 0.653 nan 8.270 nan 0.000 0.457 2150 A N 3.225 126.024 122.820 -0.034 0.000 3.005 2150 A HA 0.305 4.597 4.320 -0.047 0.000 0.308 2150 A C -2.313 175.247 177.584 -0.040 0.000 1.173 2150 A CA -1.009 51.006 52.037 -0.037 0.000 0.796 2150 A CB 0.772 19.743 19.000 -0.048 0.000 1.325 2150 A HN 0.534 nan 8.150 nan 0.000 0.467 2151 P HA 0.059 nan 4.420 nan 0.000 0.249 2151 P C 0.355 177.647 177.300 -0.014 0.000 1.229 2151 P CA 0.832 63.919 63.100 -0.022 0.000 0.788 2151 P CB 0.180 31.870 31.700 -0.018 0.000 1.072 2152 S N -1.735 113.959 115.700 -0.011 0.000 2.570 2152 S HA 0.585 5.027 4.470 -0.047 0.000 0.286 2152 S C -0.840 173.764 174.600 0.008 0.000 1.099 2152 S CA -0.804 57.396 58.200 0.000 0.000 0.913 2152 S CB 1.994 65.197 63.200 0.005 0.000 1.085 2152 S HN -0.184 nan 8.310 nan 0.000 0.480 2153 V N 1.106 121.030 119.914 0.016 0.000 2.581 2153 V HA 0.915 5.007 4.120 -0.047 0.000 0.303 2153 V C -0.226 175.881 176.094 0.022 0.000 1.041 2153 V CA 0.067 62.381 62.300 0.024 0.000 0.907 2153 V CB 1.486 33.329 31.823 0.033 0.000 0.994 2153 V HN 1.480 nan 8.190 nan 0.000 0.442 2154 A N 3.861 126.694 122.820 0.022 0.000 2.500 2154 A HA 0.495 4.787 4.320 -0.047 0.000 0.291 2154 A C -0.651 176.938 177.584 0.008 0.000 1.048 2154 A CA -0.713 51.336 52.037 0.020 0.000 0.791 2154 A CB 0.777 19.799 19.000 0.037 0.000 1.309 2154 A HN 0.692 nan 8.150 nan 0.000 0.397 2155 N N 1.263 119.956 118.700 -0.011 0.000 3.059 2155 N HA 0.252 4.964 4.740 -0.047 0.000 0.321 2155 N C -0.185 175.305 175.510 -0.034 0.000 1.224 2155 N CA 0.637 53.665 53.050 -0.035 0.000 1.197 2155 N CB 0.038 38.501 38.487 -0.039 0.000 1.453 2155 N HN 0.845 nan 8.380 nan 0.000 0.544 2156 V N -2.602 117.300 119.914 -0.019 0.000 2.443 2156 V HA 0.757 4.849 4.120 -0.047 0.000 0.293 2156 V C 0.911 176.980 176.094 -0.043 0.000 1.021 2156 V CA -0.983 61.298 62.300 -0.032 0.000 0.848 2156 V CB 1.422 33.240 31.823 -0.007 0.000 0.998 2156 V HN 0.139 nan 8.190 nan 0.000 0.424 2157 G N 2.644 111.393 108.800 -0.085 0.000 3.609 2157 G HA2 0.167 4.099 3.960 -0.047 0.000 0.280 2157 G HA3 0.167 4.099 3.960 -0.047 0.000 0.280 2157 G C 0.864 175.673 174.900 -0.151 0.000 1.155 2157 G CA 0.445 45.495 45.100 -0.083 0.000 0.876 2157 G HN 1.052 nan 8.290 nan 0.000 0.535 2158 S N -0.017 115.497 115.700 -0.311 0.000 2.603 2158 S HA 0.104 4.546 4.470 -0.047 0.000 0.229 2158 S C 0.743 175.023 174.600 -0.532 0.000 0.972 2158 S CA -0.021 57.916 58.200 -0.438 0.000 0.935 2158 S CB -0.182 62.725 63.200 -0.489 0.000 0.769 2158 S HN 0.488 nan 8.310 nan 0.000 0.536 2159 H N -0.502 118.559 119.070 -0.015 0.000 3.024 2159 H HA 0.580 5.109 4.556 -0.046 0.000 0.305 2159 H C -0.904 174.405 175.328 -0.032 0.000 1.506 2159 H CA -1.383 54.656 56.048 -0.014 0.000 1.324 2159 H CB 1.051 30.817 29.762 0.007 0.000 1.925 2159 H HN 0.197 nan 8.280 nan 0.000 0.661 2160 C N 1.395 120.764 119.300 0.115 0.000 3.362 2160 C HA 0.140 4.572 4.460 -0.047 0.000 0.276 2160 C C 0.513 175.504 174.990 0.001 0.000 1.102 2160 C CA -0.937 58.086 59.018 0.008 0.000 1.361 2160 C CB -0.558 27.148 27.740 -0.057 0.000 1.822 2160 C HN 0.675 nan 8.230 nan 0.000 0.538 2161 D N 0.944 121.343 120.400 -0.003 0.000 2.355 2161 D HA 0.191 4.803 4.640 -0.047 0.000 0.218 2161 D C 0.696 176.940 176.300 -0.093 0.000 1.004 2161 D CA 0.927 54.921 54.000 -0.010 0.000 0.880 2161 D CB 0.578 41.423 40.800 0.076 0.000 0.911 2161 D HN 0.551 nan 8.370 nan 0.000 0.528 2172 Q N 0.374 120.180 119.800 0.010 0.000 2.055 2172 Q HA 0.306 4.618 4.340 -0.047 0.000 0.226 2172 Q C -0.686 175.369 176.000 0.092 0.000 0.805 2172 Q CA 0.172 56.004 55.803 0.049 0.000 1.072 2172 Q CB 0.355 29.116 28.738 0.037 0.000 1.219 2172 Q HN 0.226 nan 8.270 nan 0.000 0.451 2173 D N 0.395 120.891 120.400 0.160 0.000 2.690 2173 D HA 0.153 4.765 4.640 -0.047 0.000 0.236 2173 D C -0.437 175.978 176.300 0.191 0.000 1.218 2173 D CA 0.214 54.317 54.000 0.171 0.000 0.829 2173 D CB -0.058 40.863 40.800 0.202 0.000 1.009 2173 D HN 0.263 nan 8.370 nan 0.000 0.482 2174 M N 0.354 120.048 119.600 0.156 0.000 2.238 2174 M HA 0.269 4.721 4.480 -0.047 0.000 0.350 2174 M C -0.111 176.237 176.300 0.080 0.000 1.138 2174 M CA -0.081 55.304 55.300 0.141 0.000 1.040 2174 M CB 1.687 34.364 32.600 0.129 0.000 1.639 2174 M HN -0.210 nan 8.290 nan 0.000 0.451 2175 T N 2.518 117.103 114.554 0.052 0.000 2.795 2175 T HA 0.757 5.079 4.350 -0.047 0.000 0.282 2175 T C -0.597 174.113 174.700 0.016 0.000 0.980 2175 T CA -0.787 61.327 62.100 0.023 0.000 1.012 2175 T CB 1.159 70.023 68.868 -0.007 0.000 0.936 2175 T HN 0.694 nan 8.240 nan 0.000 0.457 2176 A N 3.411 126.240 122.820 0.015 0.000 2.343 2176 A HA 0.678 4.970 4.320 -0.047 0.000 0.308 2176 A C -0.531 177.036 177.584 -0.027 0.000 1.092 2176 A CA -0.797 51.239 52.037 -0.002 0.000 0.751 2176 A CB 1.191 20.203 19.000 0.021 0.000 1.203 2176 A HN 0.725 nan 8.150 nan 0.000 0.452 2177 Q N 0.899 120.658 119.800 -0.069 0.000 2.394 2177 Q HA 0.644 4.956 4.340 -0.047 0.000 0.273 2177 Q C -1.348 174.544 176.000 -0.180 0.000 1.089 2177 Q CA -0.827 54.920 55.803 -0.093 0.000 0.812 2177 Q CB 2.817 31.512 28.738 -0.073 0.000 1.353 2177 Q HN 0.513 nan 8.270 nan 0.000 0.438 2178 V N 1.217 120.984 119.914 -0.245 0.000 2.604 2178 V HA 0.461 4.553 4.120 -0.047 0.000 0.305 2178 V C -0.530 175.421 176.094 -0.239 0.000 1.043 2178 V CA -0.533 61.540 62.300 -0.379 0.000 0.888 2178 V CB 2.215 33.488 31.823 -0.917 0.000 0.995 2178 V HN 0.771 nan 8.190 nan 0.000 0.429 2179 T N 3.007 117.472 114.554 -0.148 0.000 2.809 2179 T HA 0.368 4.690 4.350 -0.047 0.000 0.296 2179 T C 0.165 174.841 174.700 -0.041 0.000 1.015 2179 T CA -0.432 61.622 62.100 -0.075 0.000 0.954 2179 T CB 1.107 69.934 68.868 -0.068 0.000 0.950 2179 T HN 0.875 nan 8.240 nan 0.000 0.450 2180 S N 3.989 119.680 115.700 -0.014 0.000 2.589 2180 S HA 0.218 4.660 4.470 -0.047 0.000 0.265 2180 S C -1.643 172.824 174.600 -0.222 0.000 1.342 2180 S CA -1.103 57.008 58.200 -0.149 0.000 1.005 2180 S CB 0.450 63.686 63.200 0.060 0.000 0.909 2180 S HN 0.286 nan 8.310 nan 0.000 0.555 2181 P HA -0.151 nan 4.420 nan 0.000 0.216 2181 P C 1.565 178.814 177.300 -0.085 0.000 1.154 2181 P CA 1.860 64.852 63.100 -0.181 0.000 0.865 2181 P CB -0.363 31.235 31.700 -0.170 0.000 0.789 2182 S N -1.552 114.112 115.700 -0.060 0.000 2.653 2182 S HA 0.122 4.564 4.470 -0.047 0.000 0.233 2182 S C 1.656 176.245 174.600 -0.018 0.000 0.970 2182 S CA 0.730 58.918 58.200 -0.021 0.000 0.947 2182 S CB -1.711 61.491 63.200 0.004 0.000 0.771 2182 S HN 0.367 nan 8.310 nan 0.000 0.538 2183 G N 0.830 109.610 108.800 -0.033 0.000 2.184 2183 G HA2 -0.287 3.645 3.960 -0.047 0.000 0.264 2183 G HA3 -0.287 3.645 3.960 -0.047 0.000 0.264 2183 G C -0.016 174.865 174.900 -0.031 0.000 0.975 2183 G CA 0.279 45.361 45.100 -0.030 0.000 0.642 2183 G HN 0.611 nan 8.290 nan 0.000 0.536 2184 K N 1.671 122.064 120.400 -0.011 0.000 2.383 2184 K HA 0.363 4.655 4.320 -0.047 0.000 0.286 2184 K C -0.092 176.482 176.600 -0.043 0.000 1.051 2184 K CA 0.405 56.685 56.287 -0.011 0.000 0.974 2184 K CB 0.526 33.068 32.500 0.070 0.000 0.968 2184 K HN 0.171 nan 8.250 nan 0.000 0.475 2185 T N 3.809 118.270 114.554 -0.155 0.000 2.767 2185 T HA 0.263 4.585 4.350 -0.047 0.000 0.284 2185 T C -0.531 173.970 174.700 -0.332 0.000 0.973 2185 T CA -0.610 61.383 62.100 -0.177 0.000 0.996 2185 T CB 0.590 69.362 68.868 -0.159 0.000 0.927 2185 T HN 0.398 nan 8.240 nan 0.000 0.456 2186 H N 1.169 120.239 119.070 -0.001 0.000 2.930 2186 H HA 0.301 4.829 4.556 -0.047 0.000 0.371 2186 H C -0.411 174.922 175.328 0.008 0.000 1.169 2186 H CA -0.702 55.364 56.048 0.029 0.000 1.157 2186 H CB 1.848 31.665 29.762 0.091 0.000 1.789 2186 H HN 0.621 nan 8.280 nan 0.000 0.547 2187 E N 1.189 121.518 120.200 0.216 0.000 2.384 2187 E HA 0.415 4.737 4.350 -0.047 0.000 0.266 2187 E C -0.721 175.944 176.600 0.109 0.000 1.012 2187 E CA -0.291 56.174 56.400 0.109 0.000 0.901 2187 E CB 0.693 30.452 29.700 0.099 0.000 0.967 2187 E HN 0.588 nan 8.360 nan 0.000 0.435 2188 A N 4.413 127.275 122.820 0.071 0.000 2.340 2188 A HA 0.327 4.619 4.320 -0.047 0.000 0.331 2188 A C -0.485 177.144 177.584 0.075 0.000 1.140 2188 A CA -0.733 51.363 52.037 0.099 0.000 0.801 2188 A CB 0.897 19.945 19.000 0.079 0.000 1.234 2188 A HN 0.682 nan 8.150 nan 0.000 0.469 2189 E N 0.748 120.996 120.200 0.080 0.000 2.390 2189 E HA 0.420 4.742 4.350 -0.047 0.000 0.261 2189 E C -0.585 176.048 176.600 0.055 0.000 1.076 2189 E CA 0.118 56.553 56.400 0.059 0.000 0.905 2189 E CB 0.843 30.571 29.700 0.047 0.000 0.984 2189 E HN 0.546 nan 8.360 nan 0.000 0.427 2199 C N 3.874 123.071 119.300 -0.172 0.000 2.455 2199 C HA 0.754 5.186 4.460 -0.047 0.000 0.321 2199 C C -0.815 174.110 174.990 -0.109 0.000 1.102 2199 C CA -0.641 58.206 59.018 -0.285 0.000 1.413 2199 C CB -1.711 25.646 27.740 -0.638 0.000 1.952 2199 C HN 0.376 nan 8.230 nan 0.000 0.428 2200 I N 5.601 126.149 120.570 -0.037 0.000 2.342 2200 I HA 0.416 4.558 4.170 -0.047 0.000 0.291 2200 I C 0.675 176.798 176.117 0.009 0.000 1.010 2200 I CA -0.042 61.263 61.300 0.008 0.000 1.308 2200 I CB 0.743 38.765 38.000 0.038 0.000 1.400 2200 I HN 0.429 nan 8.210 nan 0.000 0.488 2201 R N 6.561 127.080 120.500 0.032 0.000 2.391 2201 R HA 0.355 4.667 4.340 -0.047 0.000 0.310 2201 R C -1.331 175.047 176.300 0.130 0.000 1.174 2201 R CA -0.353 55.773 56.100 0.044 0.000 1.118 2201 R CB 0.555 30.864 30.300 0.015 0.000 1.134 2201 R HN 0.478 nan 8.270 nan 0.000 0.524 2202 F N 2.494 122.420 119.950 -0.041 0.000 2.556 2202 F HA 0.349 4.848 4.527 -0.048 0.000 0.314 2202 F C -0.858 174.943 175.800 0.001 0.000 1.106 2202 F CA -0.990 57.000 58.000 -0.017 0.000 0.911 2202 F CB 1.480 40.468 39.000 -0.021 0.000 1.190 2202 F HN -0.000 nan 8.300 nan 0.000 0.448 2203 V N 4.679 124.071 119.914 -0.869 0.000 2.333 2203 V HA 0.460 4.552 4.120 -0.047 0.000 0.274 2203 V C -2.464 172.996 176.094 -1.057 0.000 1.028 2203 V CA -2.007 59.887 62.300 -0.676 0.000 0.851 2203 V CB 0.385 32.001 31.823 -0.345 0.000 1.000 2203 V HN 0.614 nan 8.190 nan 0.000 0.456 2204 P HA 0.356 nan 4.420 nan 0.000 0.271 2204 P C 0.462 177.720 177.300 -0.071 0.000 1.216 2204 P CA -0.061 62.921 63.100 -0.196 0.000 0.771 2204 P CB 1.444 33.177 31.700 0.055 0.000 0.864 2205 A N 2.759 125.617 122.820 0.064 0.000 2.229 2205 A HA 0.120 4.412 4.320 -0.047 0.000 0.211 2205 A C 0.500 178.158 177.584 0.124 0.000 1.193 2205 A CA 0.398 52.474 52.037 0.065 0.000 0.879 2205 A CB -0.060 18.971 19.000 0.051 0.000 0.911 2205 A HN 0.570 nan 8.150 nan 0.000 0.492 2206 E N -0.495 119.844 120.200 0.231 0.000 2.207 2206 E HA 0.561 4.883 4.350 -0.047 0.000 0.270 2206 E C -1.093 175.648 176.600 0.235 0.000 0.927 2206 E CA -0.600 55.916 56.400 0.192 0.000 0.799 2206 E CB 1.680 31.470 29.700 0.151 0.000 1.172 2206 E HN 0.296 nan 8.360 nan 0.000 0.404 2207 M N 1.557 121.234 119.600 0.130 0.000 2.249 2207 M HA 0.494 4.946 4.480 -0.047 0.000 0.351 2207 M C 0.302 176.647 176.300 0.075 0.000 1.180 2207 M CA 0.429 55.796 55.300 0.112 0.000 1.127 2207 M CB 1.368 34.001 32.600 0.054 0.000 1.546 2207 M HN 0.804 nan 8.290 nan 0.000 0.461 2208 G N 0.912 109.763 108.800 0.085 0.000 2.334 2208 G HA2 -0.044 3.888 3.960 -0.047 0.000 0.315 2208 G HA3 -0.044 3.888 3.960 -0.047 0.000 0.315 2208 G C -1.215 173.732 174.900 0.078 0.000 1.284 2208 G CA -1.179 43.942 45.100 0.034 0.000 0.985 2208 G HN 0.557 nan 8.290 nan 0.000 0.504 2209 T N 1.653 116.237 114.554 0.052 0.000 2.779 2209 T HA 0.520 4.842 4.350 -0.047 0.000 0.296 2209 T C 0.086 174.829 174.700 0.071 0.000 0.938 2209 T CA 0.406 62.574 62.100 0.114 0.000 1.119 2209 T CB 0.325 69.259 68.868 0.110 0.000 0.891 2209 T HN 0.551 nan 8.240 nan 0.000 0.526 2210 H N 1.007 120.152 119.070 0.124 0.000 2.508 2210 H HA 0.566 5.094 4.556 -0.047 0.000 0.344 2210 H C 0.456 175.839 175.328 0.091 0.000 1.192 2210 H CA -0.312 55.813 56.048 0.129 0.000 1.290 2210 H CB 1.035 30.942 29.762 0.243 0.000 1.571 2210 H HN 0.448 nan 8.280 nan 0.000 0.555 2211 T N 1.720 116.335 114.554 0.101 0.000 2.829 2211 T HA 0.523 4.845 4.350 -0.047 0.000 0.280 2211 T C -0.858 173.735 174.700 -0.178 0.000 0.999 2211 T CA -0.730 61.353 62.100 -0.028 0.000 0.983 2211 T CB 0.953 69.799 68.868 -0.037 0.000 0.968 2211 T HN 0.247 nan 8.240 nan 0.000 0.446 2212 V N 3.116 122.767 119.914 -0.438 0.000 2.525 2212 V HA 0.663 4.754 4.120 -0.047 0.000 0.299 2212 V C -0.210 175.470 176.094 -0.690 0.000 1.034 2212 V CA -0.940 60.974 62.300 -0.643 0.000 0.863 2212 V CB 1.770 33.020 31.823 -0.955 0.000 0.999 2212 V HN 1.012 nan 8.190 nan 0.000 0.423 2213 S N 4.183 119.699 115.700 -0.308 0.000 2.482 2213 S HA 0.871 5.313 4.470 -0.047 0.000 0.303 2213 S C -0.987 173.594 174.600 -0.031 0.000 1.091 2213 S CA -0.657 57.495 58.200 -0.081 0.000 1.057 2213 S CB 1.962 65.211 63.200 0.081 0.000 1.031 2213 S HN 0.469 nan 8.310 nan 0.000 0.485 2214 V N 3.570 123.535 119.914 0.085 0.000 2.531 2214 V HA 0.576 4.668 4.120 -0.047 0.000 0.301 2214 V C -0.411 175.727 176.094 0.073 0.000 1.034 2214 V CA -0.625 61.728 62.300 0.088 0.000 0.865 2214 V CB 1.589 33.511 31.823 0.165 0.000 0.995 2214 V HN 0.946 nan 8.190 nan 0.000 0.424 2215 K N 3.558 123.970 120.400 0.021 0.000 2.371 2215 K HA 0.587 4.879 4.320 -0.047 0.000 0.251 2215 K C -1.775 174.883 176.600 0.097 0.000 0.934 2215 K CA -0.910 55.370 56.287 -0.011 0.000 0.798 2215 K CB 2.997 35.407 32.500 -0.151 0.000 1.204 2215 K HN 0.640 nan 8.250 nan 0.000 0.427 2216 Y N 2.359 122.644 120.300 -0.024 0.000 2.364 2216 Y HA 0.184 4.706 4.550 -0.046 0.000 0.340 2216 Y C 0.220 176.107 175.900 -0.021 0.000 0.975 2216 Y CA -0.735 57.358 58.100 -0.011 0.000 1.089 2216 Y CB 1.022 39.485 38.460 0.005 0.000 1.192 2216 Y HN 0.618 nan 8.280 nan 0.000 0.454 2217 K N 3.992 124.015 120.400 -0.628 0.000 3.363 2217 K HA -0.245 4.047 4.320 -0.047 0.000 0.313 2217 K C 0.853 177.302 176.600 -0.252 0.000 1.259 2217 K CA 1.378 57.352 56.287 -0.521 0.000 0.942 2217 K CB -1.691 30.402 32.500 -0.677 0.000 1.229 2217 K HN 1.591 nan 8.250 nan 0.000 0.440 2218 G N -0.039 108.656 108.800 -0.175 0.000 2.157 2218 G HA2 -0.292 3.640 3.960 -0.047 0.000 0.239 2218 G HA3 -0.292 3.640 3.960 -0.047 0.000 0.239 2218 G C -0.125 174.689 174.900 -0.144 0.000 0.982 2218 G CA 0.518 45.535 45.100 -0.138 0.000 0.650 2218 G HN 0.343 nan 8.290 nan 0.000 0.527 2219 Q N 0.155 119.884 119.800 -0.117 0.000 2.274 2219 Q HA 0.350 4.662 4.340 -0.047 0.000 0.260 2219 Q C -0.087 175.891 176.000 -0.038 0.000 0.974 2219 Q CA -0.902 54.860 55.803 -0.069 0.000 0.876 2219 Q CB 0.949 29.686 28.738 -0.003 0.000 1.297 2219 Q HN 0.496 nan 8.270 nan 0.000 0.446 2220 H N 0.878 119.969 119.070 0.035 0.000 3.001 2220 H HA -0.010 4.518 4.556 -0.047 0.000 0.334 2220 H C 0.343 175.716 175.328 0.076 0.000 1.034 2220 H CA 0.316 56.395 56.048 0.051 0.000 1.420 2220 H CB 0.462 30.244 29.762 0.034 0.000 1.405 2220 H HN 0.396 nan 8.280 nan 0.000 0.593 2221 V N 1.863 121.909 119.914 0.221 0.000 3.170 2221 V HA 0.280 4.372 4.120 -0.047 0.000 0.309 2221 V C -2.218 173.964 176.094 0.145 0.000 1.071 2221 V CA -2.268 60.131 62.300 0.165 0.000 1.063 2221 V CB 0.546 32.453 31.823 0.140 0.000 1.123 2221 V HN 0.507 nan 8.190 nan 0.000 0.464 2222 P HA 0.153 nan 4.420 nan 0.000 0.252 2222 P C 0.856 178.212 177.300 0.094 0.000 1.147 2222 P CA 2.184 65.329 63.100 0.075 0.000 0.779 2222 P CB -0.211 31.523 31.700 0.057 0.000 0.733 2223 G N 1.904 110.758 108.800 0.089 0.000 2.195 2223 G HA2 -0.204 3.728 3.960 -0.047 0.000 0.224 2223 G HA3 -0.204 3.728 3.960 -0.047 0.000 0.224 2223 G C 0.301 175.345 174.900 0.240 0.000 0.990 2223 G CA 0.108 45.277 45.100 0.115 0.000 0.639 2223 G HN 0.778 nan 8.290 nan 0.000 0.514 2224 S N 1.960 117.792 115.700 0.220 0.000 2.475 2224 S HA 0.789 5.231 4.470 -0.047 0.000 0.298 2224 S C -2.521 172.004 174.600 -0.126 0.000 1.119 2224 S CA -1.021 57.327 58.200 0.247 0.000 1.085 2224 S CB 2.312 65.734 63.200 0.369 0.000 1.028 2224 S HN 0.248 nan 8.310 nan 0.000 0.489 2225 P HA 0.464 nan 4.420 nan 0.000 0.284 2225 P C -1.044 176.279 177.300 0.038 0.000 1.258 2225 P CA -0.481 62.560 63.100 -0.098 0.000 0.824 2225 P CB 0.649 32.259 31.700 -0.149 0.000 1.038 2226 F N -1.047 118.916 119.950 0.021 0.000 2.849 2226 F HA 0.701 5.203 4.527 -0.042 0.000 0.341 2226 F C -0.772 175.082 175.800 0.091 0.000 1.185 2226 F CA -1.134 56.893 58.000 0.045 0.000 1.007 2226 F CB 0.670 39.707 39.000 0.062 0.000 1.454 2226 F HN 0.092 nan 8.300 nan 0.000 0.518 2227 Q N 0.723 120.802 119.800 0.466 0.000 2.399 2227 Q HA 0.496 4.808 4.340 -0.047 0.000 0.276 2227 Q C -2.001 174.349 176.000 0.582 0.000 1.098 2227 Q CA -0.544 55.480 55.803 0.369 0.000 0.827 2227 Q CB 2.998 31.899 28.738 0.272 0.000 1.386 2227 Q HN 0.805 nan 8.270 nan 0.000 0.443 2228 F N 0.602 120.723 119.950 0.284 0.000 3.034 2228 F HA 0.287 4.785 4.527 -0.049 0.000 0.371 2228 F C -1.205 174.753 175.800 0.264 0.000 1.233 2228 F CA -0.243 57.918 58.000 0.268 0.000 1.134 2228 F CB 1.336 40.481 39.000 0.241 0.000 1.495 2228 F HN 0.304 nan 8.300 nan 0.000 0.563 2229 T N 5.715 120.223 114.554 -0.076 0.000 2.771 2229 T HA 0.592 4.914 4.350 -0.047 0.000 0.291 2229 T C -0.407 174.102 174.700 -0.318 0.000 0.954 2229 T CA -0.390 61.661 62.100 -0.082 0.000 1.045 2229 T CB 1.003 69.891 68.868 0.033 0.000 0.917 2229 T HN 0.357 nan 8.240 nan 0.000 0.484 2230 V N 1.428 121.202 119.914 -0.234 0.000 2.581 2230 V HA 0.999 5.091 4.120 -0.047 0.000 0.303 2230 V C 0.786 176.839 176.094 -0.069 0.000 1.041 2230 V CA -0.285 61.885 62.300 -0.216 0.000 0.907 2230 V CB 0.605 32.309 31.823 -0.199 0.000 0.994 2230 V HN 1.207 nan 8.190 nan 0.000 0.442 2231 G N 4.381 113.144 108.800 -0.061 0.000 2.451 2231 G HA2 -0.039 3.893 3.960 -0.047 0.000 0.208 2231 G HA3 -0.039 3.893 3.960 -0.047 0.000 0.208 2231 G C -3.183 171.699 174.900 -0.030 0.000 1.248 2231 G CA -0.377 44.706 45.100 -0.029 0.000 0.989 2231 G HN 0.844 nan 8.290 nan 0.000 0.559 2232 P HA 0.547 nan 4.420 nan 0.000 0.281 2232 P C 1.051 178.333 177.300 -0.029 0.000 1.252 2232 P CA -0.566 62.520 63.100 -0.024 0.000 0.778 2232 P CB 1.107 32.797 31.700 -0.017 0.000 0.895 2233 L N 2.231 123.429 121.223 -0.041 0.000 2.007 2233 L HA -0.009 4.303 4.340 -0.047 0.000 0.205 2233 L C 2.005 178.843 176.870 -0.053 0.000 1.073 2233 L CA 2.073 56.880 54.840 -0.056 0.000 0.744 2233 L CB -1.027 40.981 42.059 -0.083 0.000 0.898 2233 L HN 0.783 nan 8.230 nan 0.000 0.435 2234 G N -0.590 108.179 108.800 -0.052 0.000 2.677 2234 G HA2 -0.341 3.591 3.960 -0.047 0.000 0.321 2234 G HA3 -0.341 3.591 3.960 -0.047 0.000 0.321 2234 G C 0.195 175.059 174.900 -0.059 0.000 1.181 2234 G CA 0.742 45.816 45.100 -0.044 0.000 0.965 2234 G HN 0.415 nan 8.290 nan 0.000 0.548 2235 E N -1.464 118.709 120.200 -0.045 0.000 2.350 2235 E HA 0.543 4.865 4.350 -0.047 0.000 0.243 2235 E C -0.046 176.549 176.600 -0.008 0.000 0.959 2235 E CA -0.267 56.102 56.400 -0.051 0.000 0.883 2235 E CB 1.509 31.192 29.700 -0.028 0.000 1.820 2235 E HN 2.270 nan 8.360 nan 0.000 0.441 2236 G N -1.482 107.338 108.800 0.034 0.000 2.777 2236 G HA2 0.273 4.205 3.960 -0.047 0.000 0.686 2236 G HA3 0.273 4.205 3.960 -0.047 0.000 0.686 2236 G C 0.492 175.570 174.900 0.295 0.000 1.177 2236 G CA -0.029 45.150 45.100 0.132 0.000 0.775 2236 G HN 1.275 nan 8.290 nan 0.000 0.613 2237 G N -0.866 108.180 108.800 0.409 0.000 2.260 2237 G HA2 0.235 4.167 3.960 -0.047 0.000 0.179 2237 G HA3 0.235 4.167 3.960 -0.047 0.000 0.179 2237 G C 1.687 176.871 174.900 0.473 0.000 1.002 2237 G CA 1.255 46.664 45.100 0.515 0.000 0.677 2237 G HN 2.428 nan 8.290 nan 0.000 0.486 2238 A N 1.132 124.281 122.820 0.548 0.000 1.940 2238 A HA -0.072 4.220 4.320 -0.047 0.000 0.219 2238 A C 2.034 179.762 177.584 0.240 0.000 1.176 2238 A CA 2.444 54.725 52.037 0.406 0.000 0.631 2238 A CB -0.896 18.312 19.000 0.346 0.000 0.814 2238 A HN 1.309 nan 8.150 nan 0.000 0.446 2239 H N 0.516 119.655 119.070 0.116 0.000 2.456 2239 H HA -0.081 4.447 4.556 -0.046 0.000 0.296 2239 H C 1.420 176.776 175.328 0.047 0.000 1.079 2239 H CA 1.622 57.714 56.048 0.075 0.000 1.322 2239 H CB -0.303 29.497 29.762 0.064 0.000 1.388 2239 H HN 0.638 nan 8.280 nan 0.000 0.538 2240 K N 1.348 121.430 120.400 -0.529 0.000 2.404 2240 K HA 0.170 4.462 4.320 -0.047 0.000 0.194 2240 K C -0.237 176.237 176.600 -0.211 0.000 1.023 2240 K CA -0.078 55.928 56.287 -0.469 0.000 1.094 2240 K CB 0.342 32.551 32.500 -0.486 0.000 0.841 2240 K HN 0.041 nan 8.250 nan 0.000 0.523 2241 V N 2.988 122.814 119.914 -0.147 0.000 2.546 2241 V HA 0.257 4.349 4.120 -0.047 0.000 0.284 2241 V C 0.231 176.359 176.094 0.058 0.000 1.050 2241 V CA -0.621 61.625 62.300 -0.090 0.000 0.981 2241 V CB 1.103 32.844 31.823 -0.138 0.000 0.990 2241 V HN 0.267 nan 8.190 nan 0.000 0.474 2242 R N 2.608 123.206 120.500 0.165 0.000 2.778 2242 R HA 0.917 5.229 4.340 -0.047 0.000 0.277 2242 R C -0.629 175.963 176.300 0.487 0.000 0.977 2242 R CA -0.634 55.627 56.100 0.268 0.000 0.950 2242 R CB 2.171 32.564 30.300 0.155 0.000 1.165 2242 R HN 0.818 nan 8.270 nan 0.000 0.474 2243 A N -0.101 122.991 122.820 0.452 0.000 2.574 2243 A HA 0.820 5.112 4.320 -0.047 0.000 0.297 2243 A C -1.020 176.771 177.584 0.344 0.000 1.062 2243 A CA -0.289 51.989 52.037 0.401 0.000 0.686 2243 A CB 2.445 21.587 19.000 0.238 0.000 1.285 2243 A HN 0.768 nan 8.150 nan 0.000 0.403 2244 G N -0.784 108.191 108.800 0.292 0.000 2.655 2244 G HA2 0.852 4.784 3.960 -0.047 0.000 0.296 2244 G HA3 0.852 4.784 3.960 -0.047 0.000 0.296 2244 G C -0.361 174.637 174.900 0.163 0.000 1.485 2244 G CA 0.384 45.611 45.100 0.212 0.000 0.869 2244 G HN 2.568 nan 8.290 nan 0.000 0.540 2245 G N 0.721 109.575 108.800 0.089 0.000 2.312 2245 G HA2 0.443 4.374 3.960 -0.047 0.000 0.347 2245 G HA3 0.443 4.374 3.960 -0.047 0.000 0.347 2245 G C -2.371 172.547 174.900 0.030 0.000 1.564 2245 G CA 0.063 45.213 45.100 0.083 0.000 0.981 2245 G HN 0.525 nan 8.290 nan 0.000 0.678 2246 P HA 0.052 nan 4.420 nan 0.000 0.222 2246 P C 1.946 179.241 177.300 -0.007 0.000 1.147 2246 P CA 1.514 64.612 63.100 -0.003 0.000 0.790 2246 P CB 0.174 31.865 31.700 -0.015 0.000 0.780 2247 G N -0.585 108.227 108.800 0.020 0.000 2.625 2247 G HA2 -0.146 3.786 3.960 -0.047 0.000 0.214 2247 G HA3 -0.146 3.786 3.960 -0.047 0.000 0.214 2247 G C 1.131 176.079 174.900 0.080 0.000 1.132 2247 G CA 0.248 45.386 45.100 0.065 0.000 0.782 2247 G HN 0.276 nan 8.290 nan 0.000 0.538 2248 L N -0.249 120.885 121.223 -0.149 0.000 2.607 2248 L HA 0.226 4.538 4.340 -0.047 0.000 0.228 2248 L C 2.225 179.009 176.870 -0.143 0.000 1.123 2248 L CA 0.781 55.375 54.840 -0.411 0.000 0.890 2248 L CB 0.415 41.945 42.059 -0.881 0.000 1.103 2248 L HN 0.426 nan 8.230 nan 0.000 0.468 2249 E N 0.393 120.579 120.200 -0.023 0.000 2.500 2249 E HA 0.106 4.428 4.350 -0.047 0.000 0.217 2249 E C 0.670 177.308 176.600 0.063 0.000 0.848 2249 E CA -0.455 55.972 56.400 0.045 0.000 1.217 2249 E CB 0.643 30.369 29.700 0.044 0.000 1.217 2249 E HN 0.216 nan 8.360 nan 0.000 0.573 2250 R N -0.021 120.513 120.500 0.057 0.000 2.712 2250 R HA 0.814 5.126 4.340 -0.047 0.000 0.272 2250 R C -1.782 174.547 176.300 0.049 0.000 1.032 2250 R CA -0.497 55.641 56.100 0.063 0.000 0.874 2250 R CB 0.859 31.185 30.300 0.044 0.000 1.256 2250 R HN 0.177 nan 8.270 nan 0.000 0.468 2251 A N 0.751 123.599 122.820 0.046 0.000 2.602 2251 A HA 0.585 4.877 4.320 -0.047 0.000 0.290 2251 A C -1.669 175.913 177.584 -0.004 0.000 1.114 2251 A CA -0.709 51.327 52.037 -0.002 0.000 0.683 2251 A CB 2.155 21.172 19.000 0.028 0.000 1.281 2251 A HN 0.805 nan 8.150 nan 0.000 0.416 2252 E N 0.596 120.777 120.200 -0.032 0.000 2.199 2252 E HA 0.627 4.949 4.350 -0.047 0.000 0.269 2252 E C -0.031 176.555 176.600 -0.023 0.000 0.899 2252 E CA -0.678 55.712 56.400 -0.017 0.000 0.772 2252 E CB 1.752 31.439 29.700 -0.021 0.000 1.155 2252 E HN 1.185 nan 8.360 nan 0.000 0.408 2253 A N 2.869 125.688 122.820 -0.002 0.000 2.567 2253 A HA 0.380 4.672 4.320 -0.047 0.000 0.240 2253 A C 1.245 178.825 177.584 -0.006 0.000 1.053 2253 A CA 0.920 52.958 52.037 0.001 0.000 0.755 2253 A CB -0.634 18.384 19.000 0.030 0.000 0.978 2253 A HN 1.165 nan 8.150 nan 0.000 0.507 2254 G N 0.903 109.698 108.800 -0.009 0.000 2.184 2254 G HA2 -0.167 3.765 3.960 -0.047 0.000 0.264 2254 G HA3 -0.167 3.765 3.960 -0.047 0.000 0.264 2254 G C 0.166 175.051 174.900 -0.026 0.000 0.975 2254 G CA 0.348 45.442 45.100 -0.010 0.000 0.642 2254 G HN 1.549 nan 8.290 nan 0.000 0.536 2255 V N 1.841 121.729 119.914 -0.044 0.000 2.417 2255 V HA 0.496 4.588 4.120 -0.047 0.000 0.291 2255 V C -1.799 174.230 176.094 -0.109 0.000 1.024 2255 V CA -1.821 60.441 62.300 -0.063 0.000 0.861 2255 V CB 1.858 33.648 31.823 -0.056 0.000 0.985 2255 V HN 0.075 nan 8.190 nan 0.000 0.436 2256 P HA 0.197 nan 4.420 nan 0.000 0.264 2256 P C -0.712 176.435 177.300 -0.254 0.000 1.183 2256 P CA 0.336 63.332 63.100 -0.174 0.000 0.763 2256 P CB 0.491 32.115 31.700 -0.127 0.000 0.807 2257 A N 2.978 125.529 122.820 -0.449 0.000 2.335 2257 A HA 0.448 4.740 4.320 -0.047 0.000 0.304 2257 A C -0.296 177.037 177.584 -0.418 0.000 1.118 2257 A CA -0.588 51.157 52.037 -0.486 0.000 0.757 2257 A CB 1.002 19.547 19.000 -0.757 0.000 1.188 2257 A HN 0.499 nan 8.150 nan 0.000 0.460 2258 E N 0.864 120.945 120.200 -0.198 0.000 2.232 2258 E HA 0.777 5.099 4.350 -0.047 0.000 0.264 2258 E C -1.033 175.583 176.600 0.026 0.000 0.973 2258 E CA -0.479 55.826 56.400 -0.158 0.000 0.849 2258 E CB 2.039 31.649 29.700 -0.151 0.000 1.198 2258 E HN 0.687 nan 8.360 nan 0.000 0.407 2259 F N -2.342 117.525 119.950 -0.139 0.000 2.773 2259 F HA 0.612 5.127 4.527 -0.019 0.000 0.314 2259 F C -1.244 174.426 175.800 -0.217 0.000 1.160 2259 F CA -0.949 56.963 58.000 -0.146 0.000 0.920 2259 F CB 1.161 40.084 39.000 -0.130 0.000 1.323 2259 F HN 0.203 nan 8.300 nan 0.000 0.457 2260 S N 1.050 116.689 115.700 -0.101 0.000 2.568 2260 S HA 0.847 5.288 4.470 -0.047 0.000 0.293 2260 S C -1.067 173.259 174.600 -0.457 0.000 1.089 2260 S CA -0.717 57.187 58.200 -0.494 0.000 0.945 2260 S CB 1.849 64.551 63.200 -0.829 0.000 1.077 2260 S HN 0.589 nan 8.310 nan 0.000 0.485 2261 I N 1.535 121.765 120.570 -0.567 0.000 2.545 2261 I HA 0.442 4.584 4.170 -0.047 0.000 0.292 2261 I C -1.208 174.686 176.117 -0.371 0.000 1.040 2261 I CA -0.498 60.657 61.300 -0.243 0.000 1.068 2261 I CB 1.726 39.740 38.000 0.025 0.000 1.251 2261 I HN 0.463 nan 8.210 nan 0.000 0.424 2262 W N 4.754 126.059 121.300 0.008 0.000 2.424 2262 W HA 0.251 4.895 4.660 -0.027 0.000 0.318 2262 W C 0.666 177.139 176.519 -0.077 0.000 1.016 2262 W CA -0.665 56.663 57.345 -0.029 0.000 1.268 2262 W CB 1.932 31.375 29.460 -0.029 0.000 1.297 2262 W HN 0.615 nan 8.180 nan 0.000 0.428 2263 T N -0.897 113.698 114.554 0.069 0.000 3.037 2263 T HA 0.037 4.359 4.350 -0.047 0.000 0.252 2263 T C 1.092 175.715 174.700 -0.127 0.000 1.073 2263 T CA 0.180 62.177 62.100 -0.171 0.000 1.091 2263 T CB 0.153 68.898 68.868 -0.204 0.000 0.935 2263 T HN 0.472 nan 8.240 nan 0.000 0.488 2264 R N 0.545 121.069 120.500 0.040 0.000 3.641 2264 R HA -0.135 4.177 4.340 -0.047 0.000 0.286 2264 R C -0.702 175.695 176.300 0.161 0.000 1.153 2264 R CA 0.870 57.033 56.100 0.105 0.000 0.775 2264 R CB -1.816 28.546 30.300 0.103 0.000 1.215 2264 R HN 0.538 nan 8.270 nan 0.000 0.474 2265 E N -0.162 120.125 120.200 0.144 0.000 2.114 2265 E HA 0.538 4.860 4.350 -0.047 0.000 0.266 2265 E C 0.406 177.146 176.600 0.233 0.000 0.896 2265 E CA 0.238 56.789 56.400 0.252 0.000 0.750 2265 E CB 1.309 31.216 29.700 0.344 0.000 1.121 2265 E HN 0.223 nan 8.360 nan 0.000 0.413 2266 A N 3.468 126.478 122.820 0.316 0.000 2.147 2266 A HA 0.389 4.681 4.320 -0.047 0.000 0.211 2266 A C 1.092 178.919 177.584 0.405 0.000 1.160 2266 A CA 0.846 53.045 52.037 0.269 0.000 0.781 2266 A CB 0.079 19.215 19.000 0.228 0.000 0.842 2266 A HN 0.612 nan 8.150 nan 0.000 0.475 2267 G N -1.019 108.013 108.800 0.386 0.000 3.099 2267 G HA2 0.511 4.443 3.960 -0.047 0.000 0.151 2267 G HA3 0.511 4.443 3.960 -0.047 0.000 0.151 2267 G C 0.230 175.176 174.900 0.077 0.000 1.265 2267 G CA 0.018 45.207 45.100 0.149 0.000 0.981 2267 G HN 0.667 nan 8.290 nan 0.000 0.601 2268 A N -1.116 121.689 122.820 -0.025 0.000 2.477 2268 A HA 0.634 4.926 4.320 -0.047 0.000 0.246 2268 A C 0.579 178.184 177.584 0.035 0.000 1.078 2268 A CA 0.841 52.876 52.037 -0.005 0.000 0.770 2268 A CB -0.198 18.771 19.000 -0.050 0.000 1.011 2268 A HN 2.029 nan 8.150 nan 0.000 0.494 2269 G N -0.358 108.453 108.800 0.017 0.000 2.466 2269 G HA2 0.632 4.564 3.960 -0.047 0.000 0.291 2269 G HA3 0.632 4.564 3.960 -0.047 0.000 0.291 2269 G C -0.616 174.231 174.900 -0.090 0.000 1.460 2269 G CA 0.084 45.154 45.100 -0.049 0.000 0.791 2269 G HN 1.514 nan 8.290 nan 0.000 0.505 2270 G N -0.937 107.709 108.800 -0.257 0.000 2.687 2270 G HA2 0.694 4.625 3.960 -0.047 0.000 0.301 2270 G HA3 0.694 4.625 3.960 -0.047 0.000 0.301 2270 G C -1.751 173.095 174.900 -0.091 0.000 1.416 2270 G CA -0.569 44.447 45.100 -0.142 0.000 1.005 2270 G HN 1.208 nan 8.290 nan 0.000 0.509 2271 L N 2.471 123.733 121.223 0.065 0.000 2.372 2271 L HA 0.847 5.159 4.340 -0.047 0.000 0.274 2271 L C -0.145 176.784 176.870 0.098 0.000 0.988 2271 L CA -0.699 54.256 54.840 0.191 0.000 0.833 2271 L CB 1.659 43.911 42.059 0.322 0.000 1.236 2271 L HN 0.733 nan 8.230 nan 0.000 0.410 2272 A N 5.941 128.820 122.820 0.097 0.000 2.291 2272 A HA 0.803 5.095 4.320 -0.047 0.000 0.311 2272 A C -1.008 176.646 177.584 0.117 0.000 1.224 2272 A CA -0.345 51.727 52.037 0.058 0.000 0.821 2272 A CB 0.401 19.408 19.000 0.012 0.000 1.172 2272 A HN 0.584 nan 8.150 nan 0.000 0.494 2273 I N 2.089 122.739 120.570 0.135 0.000 2.354 2273 I HA 0.620 4.762 4.170 -0.047 0.000 0.292 2273 I C 0.473 176.674 176.117 0.140 0.000 0.989 2273 I CA 0.119 61.542 61.300 0.204 0.000 1.188 2273 I CB 1.914 40.090 38.000 0.294 0.000 1.342 2273 I HN 0.689 nan 8.210 nan 0.000 0.457 2274 A N 5.638 128.538 122.820 0.132 0.000 2.414 2274 A HA 0.900 5.191 4.320 -0.047 0.000 0.306 2274 A C -1.197 176.418 177.584 0.052 0.000 1.054 2274 A CA -0.625 51.461 52.037 0.082 0.000 0.724 2274 A CB 1.615 20.657 19.000 0.071 0.000 1.267 2274 A HN 0.386 nan 8.150 nan 0.000 0.418 2275 V N 1.793 121.712 119.914 0.008 0.000 2.409 2275 V HA 0.513 4.605 4.120 -0.047 0.000 0.291 2275 V C -0.150 175.982 176.094 0.062 0.000 1.020 2275 V CA -0.383 61.893 62.300 -0.041 0.000 0.848 2275 V CB 1.299 32.999 31.823 -0.206 0.000 0.990 2275 V HN 0.953 nan 8.190 nan 0.000 0.430 2276 E N 2.706 122.968 120.200 0.103 0.000 2.210 2276 E HA 0.758 5.080 4.350 -0.047 0.000 0.266 2276 E C -0.071 176.573 176.600 0.073 0.000 0.883 2276 E CA -0.155 56.297 56.400 0.088 0.000 0.761 2276 E CB 2.171 31.907 29.700 0.061 0.000 1.156 2276 E HN 0.954 nan 8.360 nan 0.000 0.412 2277 G N 3.115 111.899 108.800 -0.027 0.000 2.317 2277 G HA2 0.070 4.002 3.960 -0.047 0.000 0.293 2277 G HA3 0.070 4.002 3.960 -0.047 0.000 0.293 2277 G C -2.556 172.161 174.900 -0.306 0.000 1.287 2277 G CA -0.720 44.148 45.100 -0.387 0.000 0.850 2277 G HN 0.357 nan 8.290 nan 0.000 0.515 2278 P HA 0.070 nan 4.420 nan 0.000 0.230 2278 P C 0.737 178.029 177.300 -0.014 0.000 1.158 2278 P CA 1.714 64.700 63.100 -0.191 0.000 0.769 2278 P CB 0.241 31.810 31.700 -0.217 0.000 0.807 2279 S N -2.341 113.431 115.700 0.119 0.000 2.705 2279 S HA 0.506 4.948 4.470 -0.047 0.000 0.280 2279 S C -0.573 174.140 174.600 0.188 0.000 1.174 2279 S CA -0.968 57.331 58.200 0.165 0.000 0.823 2279 S CB 1.554 64.859 63.200 0.175 0.000 1.162 2279 S HN -0.251 nan 8.310 nan 0.000 0.487 2280 K N 0.382 120.857 120.400 0.126 0.000 2.380 2280 K HA 0.587 4.879 4.320 -0.047 0.000 0.267 2280 K C -0.080 176.582 176.600 0.104 0.000 0.990 2280 K CA 0.435 56.783 56.287 0.102 0.000 0.946 2280 K CB 0.397 32.940 32.500 0.071 0.000 0.937 2280 K HN 0.815 nan 8.250 nan 0.000 0.491 2281 A N 2.186 125.057 122.820 0.085 0.000 2.374 2281 A HA 0.360 4.652 4.320 -0.047 0.000 0.317 2281 A C -1.101 176.526 177.584 0.071 0.000 1.094 2281 A CA -0.759 51.324 52.037 0.077 0.000 0.765 2281 A CB 0.942 19.981 19.000 0.065 0.000 1.268 2281 A HN 0.723 nan 8.150 nan 0.000 0.438 2282 E N 1.083 121.328 120.200 0.075 0.000 2.175 2282 E HA 0.568 4.890 4.350 -0.047 0.000 0.278 2282 E C -0.632 176.021 176.600 0.088 0.000 0.969 2282 E CA -0.345 56.093 56.400 0.063 0.000 0.796 2282 E CB 2.002 31.728 29.700 0.043 0.000 1.104 2282 E HN 0.650 nan 8.360 nan 0.000 0.395 2283 I N -0.819 119.797 120.570 0.078 0.000 2.865 2283 I HA 0.663 4.805 4.170 -0.047 0.000 0.302 2283 I C -0.838 175.319 176.117 0.067 0.000 1.140 2283 I CA -0.681 60.676 61.300 0.096 0.000 1.021 2283 I CB 2.312 40.392 38.000 0.132 0.000 1.233 2283 I HN 0.505 nan 8.210 nan 0.000 0.427 2284 S N 3.965 119.698 115.700 0.056 0.000 2.599 2284 S HA 0.816 5.258 4.470 -0.047 0.000 0.287 2284 S C -1.150 173.499 174.600 0.082 0.000 1.105 2284 S CA -0.631 57.603 58.200 0.056 0.000 0.899 2284 S CB 2.257 65.462 63.200 0.009 0.000 1.100 2284 S HN 0.779 nan 8.310 nan 0.000 0.482 2285 F N 1.344 121.245 119.950 -0.082 0.000 2.588 2285 F HA 0.546 5.042 4.527 -0.053 0.000 0.318 2285 F C -1.345 174.400 175.800 -0.092 0.000 1.155 2285 F CA -0.534 57.405 58.000 -0.103 0.000 0.967 2285 F CB 1.641 40.598 39.000 -0.071 0.000 1.236 2285 F HN 0.901 nan 8.300 nan 0.000 0.455 2286 E N 4.271 124.130 120.200 -0.567 0.000 2.224 2286 E HA 0.320 4.642 4.350 -0.047 0.000 0.265 2286 E C -1.653 174.578 176.600 -0.615 0.000 0.878 2286 E CA -1.025 55.137 56.400 -0.396 0.000 0.759 2286 E CB 1.764 31.336 29.700 -0.214 0.000 1.164 2286 E HN 0.342 nan 8.360 nan 0.000 0.414 2287 D N 2.975 123.201 120.400 -0.289 0.000 2.425 2287 D HA 0.123 4.735 4.640 -0.047 0.000 0.247 2287 D C -0.298 175.914 176.300 -0.147 0.000 1.147 2287 D CA 0.256 54.162 54.000 -0.157 0.000 0.879 2287 D CB 0.772 41.599 40.800 0.045 0.000 1.179 2287 D HN 0.352 nan 8.370 nan 0.000 0.456 2288 R N 2.031 122.435 120.500 -0.161 0.000 2.787 2288 R HA 0.249 4.560 4.340 -0.047 0.000 0.271 2288 R C 1.509 177.765 176.300 -0.072 0.000 0.993 2288 R CA -0.929 55.098 56.100 -0.122 0.000 0.993 2288 R CB 1.588 31.795 30.300 -0.155 0.000 1.155 2288 R HN 0.163 nan 8.270 nan 0.000 0.486 2289 K N 1.315 121.685 120.400 -0.049 0.000 2.107 2289 K HA -0.220 4.072 4.320 -0.047 0.000 0.211 2289 K C 1.113 177.699 176.600 -0.024 0.000 1.049 2289 K CA 2.286 58.557 56.287 -0.027 0.000 0.927 2289 K CB -0.146 32.344 32.500 -0.017 0.000 0.714 2289 K HN 0.690 nan 8.250 nan 0.000 0.452 2290 D N -1.175 119.214 120.400 -0.020 0.000 2.363 2290 D HA -0.016 4.596 4.640 -0.047 0.000 0.226 2290 D C 1.130 177.429 176.300 -0.001 0.000 1.020 2290 D CA 1.013 55.016 54.000 0.004 0.000 0.892 2290 D CB -0.012 40.815 40.800 0.045 0.000 0.900 2290 D HN 0.351 nan 8.370 nan 0.000 0.531 2291 G N -0.119 108.662 108.800 -0.031 0.000 2.175 2291 G HA2 -0.280 3.652 3.960 -0.047 0.000 0.244 2291 G HA3 -0.280 3.652 3.960 -0.047 0.000 0.244 2291 G C 0.459 175.336 174.900 -0.038 0.000 0.982 2291 G CA 0.446 45.526 45.100 -0.033 0.000 0.641 2291 G HN 0.817 nan 8.290 nan 0.000 0.527 2292 S N -1.187 114.454 115.700 -0.098 0.000 2.661 2292 S HA 0.678 5.120 4.470 -0.047 0.000 0.265 2292 S C 0.276 174.668 174.600 -0.347 0.000 1.225 2292 S CA 0.020 58.031 58.200 -0.316 0.000 0.986 2292 S CB 1.989 64.820 63.200 -0.616 0.000 1.008 2292 S HN 0.933 nan 8.310 nan 0.000 0.565 2293 C N 0.693 119.703 119.300 -0.483 0.000 2.441 2293 C HA 0.833 5.265 4.460 -0.047 0.000 0.318 2293 C C 0.739 175.344 174.990 -0.643 0.000 1.222 2293 C CA -0.651 58.025 59.018 -0.570 0.000 1.474 2293 C CB 0.604 28.090 27.740 -0.424 0.000 2.125 2293 C HN 1.074 nan 8.230 nan 0.000 0.479 2294 G N 2.047 110.429 108.800 -0.695 0.000 2.343 2294 G HA2 0.618 4.550 3.960 -0.047 0.000 0.319 2294 G HA3 0.618 4.550 3.960 -0.047 0.000 0.319 2294 G C -0.954 173.550 174.900 -0.661 0.000 1.126 2294 G CA -0.093 44.656 45.100 -0.584 0.000 0.889 2294 G HN 0.652 nan 8.290 nan 0.000 0.457 2295 V N 0.935 120.425 119.914 -0.707 0.000 2.680 2295 V HA 0.835 4.927 4.120 -0.047 0.000 0.309 2295 V C 0.152 175.929 176.094 -0.529 0.000 1.052 2295 V CA -0.722 61.187 62.300 -0.651 0.000 0.908 2295 V CB 1.644 32.919 31.823 -0.914 0.000 1.001 2295 V HN 1.145 nan 8.190 nan 0.000 0.431 2296 A N 4.038 126.705 122.820 -0.255 0.000 2.414 2296 A HA 0.953 5.245 4.320 -0.047 0.000 0.306 2296 A C -1.407 176.169 177.584 -0.012 0.000 1.054 2296 A CA -0.549 51.377 52.037 -0.184 0.000 0.724 2296 A CB 1.566 20.467 19.000 -0.164 0.000 1.267 2296 A HN 1.212 nan 8.150 nan 0.000 0.418 2297 Y N -0.475 119.803 120.300 -0.036 0.000 2.512 2297 Y HA 0.773 5.294 4.550 -0.049 0.000 0.348 2297 Y C -1.155 174.725 175.900 -0.034 0.000 0.990 2297 Y CA -1.585 56.507 58.100 -0.015 0.000 1.033 2297 Y CB 1.379 39.854 38.460 0.025 0.000 1.259 2297 Y HN 0.367 nan 8.280 nan 0.000 0.461 2298 V N 4.305 124.286 119.914 0.111 0.000 2.487 2298 V HA 0.539 4.631 4.120 -0.047 0.000 0.298 2298 V C -0.619 175.528 176.094 0.089 0.000 1.028 2298 V CA -0.812 61.514 62.300 0.043 0.000 0.860 2298 V CB 1.405 33.230 31.823 0.004 0.000 0.991 2298 V HN 0.804 nan 8.190 nan 0.000 0.427 2299 V N 4.098 124.040 119.914 0.047 0.000 2.667 2299 V HA 0.303 4.395 4.120 -0.047 0.000 0.308 2299 V C 0.853 176.949 176.094 0.004 0.000 1.048 2299 V CA -0.008 62.280 62.300 -0.020 0.000 0.928 2299 V CB 1.993 33.645 31.823 -0.284 0.000 1.004 2299 V HN 1.006 nan 8.190 nan 0.000 0.444 2300 Q N 1.979 121.812 119.800 0.054 0.000 2.204 2300 Q HA 0.128 4.440 4.340 -0.047 0.000 0.198 2300 Q C 0.258 176.307 176.000 0.082 0.000 0.946 2300 Q CA 0.982 56.824 55.803 0.066 0.000 0.859 2300 Q CB 0.459 29.242 28.738 0.075 0.000 0.946 2300 Q HN 0.790 nan 8.270 nan 0.000 0.474 2301 E N 0.312 120.599 120.200 0.145 0.000 2.277 2301 E HA 0.372 4.693 4.350 -0.047 0.000 0.266 2301 E C -2.619 174.110 176.600 0.215 0.000 0.901 2301 E CA -2.609 53.883 56.400 0.154 0.000 0.782 2301 E CB 2.065 31.855 29.700 0.150 0.000 1.228 2301 E HN 0.056 nan 8.360 nan 0.000 0.424 2302 P HA 0.267 nan 4.420 nan 0.000 0.272 2302 P C -0.364 177.070 177.300 0.223 0.000 1.230 2302 P CA 0.033 63.233 63.100 0.168 0.000 0.788 2302 P CB 0.706 32.459 31.700 0.088 0.000 0.949 2303 G N 0.282 109.230 108.800 0.247 0.000 2.356 2303 G HA2 0.097 4.029 3.960 -0.047 0.000 0.288 2303 G HA3 0.097 4.029 3.960 -0.047 0.000 0.288 2303 G C -2.086 172.900 174.900 0.142 0.000 1.302 2303 G CA -0.715 44.453 45.100 0.114 0.000 0.887 2303 G HN 0.397 nan 8.290 nan 0.000 0.521 2304 D N 0.598 120.969 120.400 -0.048 0.000 2.274 2304 D HA 0.574 5.186 4.640 -0.047 0.000 0.239 2304 D C -0.772 175.448 176.300 -0.134 0.000 1.104 2304 D CA 0.411 54.412 54.000 0.003 0.000 0.840 2304 D CB 1.315 42.102 40.800 -0.022 0.000 1.100 2304 D HN 0.243 nan 8.370 nan 0.000 0.477 2305 Y N 0.322 120.637 120.300 0.026 0.000 2.621 2305 Y HA 0.350 4.875 4.550 -0.042 0.000 0.334 2305 Y C 0.691 176.600 175.900 0.015 0.000 1.074 2305 Y CA -0.881 57.226 58.100 0.013 0.000 1.149 2305 Y CB 1.706 40.164 38.460 -0.002 0.000 1.302 2305 Y HN 0.121 nan 8.280 nan 0.000 0.501 2306 E N 0.803 121.103 120.200 0.167 0.000 2.224 2306 E HA 0.508 4.830 4.350 -0.047 0.000 0.265 2306 E C -1.658 174.999 176.600 0.095 0.000 0.878 2306 E CA -0.728 55.743 56.400 0.118 0.000 0.759 2306 E CB 2.573 32.323 29.700 0.084 0.000 1.164 2306 E HN 0.254 nan 8.360 nan 0.000 0.414 2307 V N 2.751 122.725 119.914 0.100 0.000 2.370 2307 V HA 0.283 4.375 4.120 -0.047 0.000 0.283 2307 V C -0.071 176.158 176.094 0.226 0.000 1.023 2307 V CA -0.530 61.809 62.300 0.065 0.000 0.857 2307 V CB 1.201 32.979 31.823 -0.075 0.000 0.985 2307 V HN 0.700 nan 8.190 nan 0.000 0.443 2308 S N 4.348 120.177 115.700 0.215 0.000 2.482 2308 S HA 0.822 5.264 4.470 -0.047 0.000 0.303 2308 S C -0.912 173.851 174.600 0.272 0.000 1.091 2308 S CA -0.738 57.642 58.200 0.300 0.000 1.057 2308 S CB 1.952 65.339 63.200 0.312 0.000 1.031 2308 S HN 0.367 nan 8.310 nan 0.000 0.485 2309 V N 3.127 123.237 119.914 0.327 0.000 2.407 2309 V HA 0.505 4.597 4.120 -0.047 0.000 0.291 2309 V C -0.350 175.864 176.094 0.200 0.000 1.018 2309 V CA -0.588 61.885 62.300 0.288 0.000 0.842 2309 V CB 1.193 33.230 31.823 0.357 0.000 0.996 2309 V HN 0.912 nan 8.190 nan 0.000 0.426 2310 K N 4.248 124.718 120.400 0.116 0.000 2.270 2310 K HA 0.610 4.902 4.320 -0.047 0.000 0.255 2310 K C -1.396 175.308 176.600 0.174 0.000 0.936 2310 K CA -0.584 55.727 56.287 0.039 0.000 0.809 2310 K CB 2.547 34.971 32.500 -0.126 0.000 1.131 2310 K HN 0.527 nan 8.250 nan 0.000 0.427 2311 F N 3.604 123.576 119.950 0.037 0.000 2.449 2311 F HA 0.278 4.775 4.527 -0.050 0.000 0.342 2311 F C -0.150 175.676 175.800 0.043 0.000 1.127 2311 F CA -0.758 57.279 58.000 0.061 0.000 0.975 2311 F CB 0.845 39.903 39.000 0.097 0.000 1.146 2311 F HN 0.579 nan 8.300 nan 0.000 0.444 2312 N N 5.683 124.020 118.700 -0.606 0.000 2.698 2312 N HA -0.251 4.461 4.740 -0.047 0.000 0.258 2312 N C 0.023 175.428 175.510 -0.173 0.000 0.978 2312 N CA 1.531 54.326 53.050 -0.423 0.000 0.777 2312 N CB -0.691 37.486 38.487 -0.517 0.000 0.907 2312 N HN 0.830 nan 8.380 nan 0.000 0.543 2313 E N -3.522 116.608 120.200 -0.117 0.000 4.129 2313 E HA -0.226 4.096 4.350 -0.047 0.000 0.354 2313 E C -0.441 176.122 176.600 -0.062 0.000 0.673 2313 E CA 1.242 57.593 56.400 -0.080 0.000 1.347 2313 E CB -1.191 28.468 29.700 -0.068 0.000 1.722 2313 E HN 0.771 nan 8.360 nan 0.000 0.410 2314 E N 0.909 121.097 120.200 -0.020 0.000 2.195 2314 E HA 0.328 4.650 4.350 -0.047 0.000 0.271 2314 E C -0.081 176.532 176.600 0.022 0.000 0.923 2314 E CA -0.759 55.655 56.400 0.022 0.000 0.790 2314 E CB 1.095 30.851 29.700 0.093 0.000 1.155 2314 E HN 0.095 nan 8.360 nan 0.000 0.402 2315 H N 2.484 121.605 119.070 0.086 0.000 3.125 2315 H HA -0.022 4.506 4.556 -0.047 0.000 0.310 2315 H C 0.739 176.130 175.328 0.105 0.000 0.980 2315 H CA 0.384 56.480 56.048 0.080 0.000 1.422 2315 H CB 0.050 29.824 29.762 0.020 0.000 1.432 2315 H HN 0.494 nan 8.280 nan 0.000 0.577 2316 I N 2.245 122.960 120.570 0.241 0.000 3.194 2316 I HA 0.077 4.218 4.170 -0.047 0.000 0.283 2316 I C -1.501 174.695 176.117 0.132 0.000 1.199 2316 I CA -1.768 59.653 61.300 0.203 0.000 1.328 2316 I CB 0.147 38.283 38.000 0.227 0.000 1.404 2316 I HN 0.221 nan 8.210 nan 0.000 0.618 2317 P HA -0.126 nan 4.420 nan 0.000 0.218 2317 P C 0.298 177.550 177.300 -0.080 0.000 1.146 2317 P CA 1.438 64.561 63.100 0.039 0.000 0.813 2317 P CB 0.010 31.747 31.700 0.062 0.000 0.778 2318 D N -2.221 118.051 120.400 -0.214 0.000 2.479 2318 D HA 0.087 4.699 4.640 -0.047 0.000 0.218 2318 D C 0.199 175.802 176.300 -1.162 0.000 1.177 2318 D CA 0.191 53.843 54.000 -0.581 0.000 0.830 2318 D CB 0.293 40.818 40.800 -0.458 0.000 1.014 2318 D HN 0.033 nan 8.370 nan 0.000 0.503 2319 S N 2.080 117.345 115.700 -0.725 0.000 2.565 2319 S HA 0.344 4.786 4.470 -0.047 0.000 0.274 2319 S C -2.456 171.820 174.600 -0.540 0.000 1.309 2319 S CA -1.094 56.816 58.200 -0.483 0.000 1.043 2319 S CB 1.087 64.430 63.200 0.239 0.000 0.939 2319 S HN -0.099 nan 8.310 nan 0.000 0.504 2320 P HA 0.352 nan 4.420 nan 0.000 0.281 2320 P C -1.231 175.950 177.300 -0.199 0.000 1.249 2320 P CA -0.478 62.531 63.100 -0.152 0.000 0.810 2320 P CB 0.322 32.006 31.700 -0.027 0.000 1.008 2321 F N 0.059 119.994 119.950 -0.026 0.000 2.415 2321 F HA 0.239 4.741 4.527 -0.041 0.000 0.348 2321 F C 0.581 176.377 175.800 -0.007 0.000 1.119 2321 F CA -0.984 56.998 58.000 -0.030 0.000 1.069 2321 F CB 0.949 39.913 39.000 -0.060 0.000 1.124 2321 F HN -0.045 nan 8.300 nan 0.000 0.472 2322 V N 4.613 124.623 119.914 0.161 0.000 2.479 2322 V HA 0.177 4.269 4.120 -0.047 0.000 0.281 2322 V C -0.104 176.076 176.094 0.143 0.000 1.031 2322 V CA -0.231 62.141 62.300 0.120 0.000 1.038 2322 V CB 0.716 32.585 31.823 0.076 0.000 0.981 2322 V HN 0.516 nan 8.190 nan 0.000 0.478 2323 V N 8.184 128.189 119.914 0.153 0.000 2.357 2323 V HA 0.323 4.415 4.120 -0.047 0.000 0.281 2323 V C -2.219 173.985 176.094 0.184 0.000 1.015 2323 V CA -1.633 60.763 62.300 0.160 0.000 0.827 2323 V CB 1.729 33.655 31.823 0.171 0.000 1.018 2323 V HN 0.723 nan 8.190 nan 0.000 0.432 2324 P HA 0.215 nan 4.420 nan 0.000 0.271 2324 P C -0.655 176.734 177.300 0.148 0.000 1.216 2324 P CA 0.095 63.280 63.100 0.141 0.000 0.771 2324 P CB 1.685 33.439 31.700 0.090 0.000 0.864 2325 V N 3.093 123.122 119.914 0.191 0.000 2.448 2325 V HA 0.566 4.658 4.120 -0.047 0.000 0.295 2325 V C 0.628 176.788 176.094 0.110 0.000 1.025 2325 V CA -0.731 61.648 62.300 0.132 0.000 0.859 2325 V CB 1.301 33.184 31.823 0.100 0.000 0.988 2325 V HN 0.736 nan 8.190 nan 0.000 0.431 2326 A N 3.732 126.591 122.820 0.065 0.000 2.256 2326 A HA 0.830 5.122 4.320 -0.047 0.000 0.318 2326 A C 0.529 178.137 177.584 0.041 0.000 1.103 2326 A CA -0.202 51.864 52.037 0.049 0.000 0.860 2326 A CB 0.964 19.983 19.000 0.032 0.000 1.182 2326 A HN 1.061 nan 8.150 nan 0.000 0.501 2327 S N 0.830 116.551 115.700 0.034 0.000 2.614 2327 S HA 0.528 4.970 4.470 -0.047 0.000 0.265 2327 S C -2.546 172.063 174.600 0.016 0.000 1.303 2327 S CA -1.050 57.166 58.200 0.027 0.000 1.000 2327 S CB 0.254 63.469 63.200 0.025 0.000 0.935 2327 S HN 0.566 nan 8.310 nan 0.000 0.551 2328 P HA 0.453 nan 4.420 nan 0.000 0.271 2328 P C -0.198 177.105 177.300 0.006 0.000 1.233 2328 P CA 0.314 63.417 63.100 0.005 0.000 0.764 2328 P CB 0.292 31.995 31.700 0.004 0.000 0.825 2329 S N 0.000 115.702 115.700 0.004 0.000 2.498 2329 S HA 0.000 4.442 4.470 -0.047 0.000 0.327 2329 S CA 0.000 nan 58.200 nan 0.000 1.107 2329 S CB 0.000 nan 63.200 nan 0.000 0.593 2329 S HN 0.000 nan 8.310 nan 0.000 0.517