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 1q1l_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRYLRFLTA GESHGKGLTA ILEGIPANLP LSEEEINHEL RRRQRGYXXX DATA SEQUENCE XXXXXXKDTA EILSGVRFGK TLGSPIALFI RNRDWXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXADLSGGIK YNQRDLRNIL ERASARETAA RVAVGAVCKK DATA SEQUENCE FLSEFGIKIG SFVVSIGQKE VEELKDKSYF ANPEKLLSYH EKAEDSELRI DATA SEQUENCE PFPEKDEEFK TYIDEVKEKG ESLGGVFEVF ALNVPPGLGS HIQWDRRIDG DATA SEQUENCE RIAQAXXSIQ AIKGVEIGLG FEAARRFGSQ VHDEIGWSEG KGYFRHSNNL DATA SEQUENCE GGTEGGITNG XPIVVRVAXK PIPTXXXXXX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE AVPAASVVGE AXLAIVLADA LLEKLGGDFX EEVKKRFEDY VNHVKSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.568 174.600 -0.053 0.000 1.055 2 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 2 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 3 L N 2.695 123.901 121.223 -0.028 0.000 2.452 3 L HA 0.412 4.752 4.340 -0.001 0.000 0.267 3 L C 1.271 178.135 176.870 -0.010 0.000 1.188 3 L CA 0.058 54.901 54.840 0.005 0.000 0.821 3 L CB 0.265 42.357 42.059 0.055 0.000 1.102 3 L HN 0.324 nan 8.230 nan 0.000 0.470 4 R N 0.410 120.918 120.500 0.013 0.000 2.335 4 R HA 0.058 4.398 4.340 -0.001 0.000 0.210 4 R C 0.383 176.723 176.300 0.068 0.000 0.892 4 R CA 0.281 56.388 56.100 0.012 0.000 1.048 4 R CB 0.555 30.852 30.300 -0.004 0.000 1.067 4 R HN 0.651 nan 8.270 nan 0.000 0.524 5 Y N 0.086 120.358 120.300 -0.048 0.000 2.921 5 Y HA 0.312 4.862 4.550 -0.001 0.000 0.246 5 Y C 0.339 176.213 175.900 -0.044 0.000 1.030 5 Y CA -0.168 57.901 58.100 -0.051 0.000 1.338 5 Y CB 0.591 39.012 38.460 -0.065 0.000 1.493 5 Y HN -0.237 nan 8.280 nan 0.000 0.452 6 L N 2.762 124.107 121.223 0.203 0.000 2.453 6 L HA 0.346 4.686 4.340 -0.001 0.000 0.261 6 L C -0.392 176.526 176.870 0.081 0.000 1.179 6 L CA -0.039 54.876 54.840 0.125 0.000 0.813 6 L CB 0.722 42.860 42.059 0.132 0.000 1.110 6 L HN 0.148 nan 8.230 nan 0.000 0.466 7 R N 2.060 122.612 120.500 0.088 0.000 2.651 7 R HA 0.657 4.997 4.340 -0.001 0.000 0.278 7 R C -1.521 174.894 176.300 0.191 0.000 1.010 7 R CA -0.665 55.474 56.100 0.065 0.000 0.896 7 R CB 2.561 32.852 30.300 -0.015 0.000 1.211 7 R HN 0.535 nan 8.270 nan 0.000 0.456 8 F N 0.138 120.073 119.950 -0.025 0.000 2.703 8 F HA 0.648 5.175 4.527 -0.001 0.000 0.308 8 F C -2.283 173.509 175.800 -0.014 0.000 1.126 8 F CA -1.090 56.898 58.000 -0.019 0.000 0.959 8 F CB 1.407 40.398 39.000 -0.015 0.000 1.297 8 F HN 0.307 nan 8.300 nan 0.000 0.441 9 L N 2.126 123.412 121.223 0.105 0.000 2.434 9 L HA 0.786 5.126 4.340 -0.001 0.000 0.260 9 L C -0.761 176.197 176.870 0.147 0.000 0.983 9 L CA -0.776 54.056 54.840 -0.013 0.000 0.820 9 L CB 2.939 44.979 42.059 -0.032 0.000 1.361 9 L HN 1.022 nan 8.230 nan 0.000 0.410 10 T N -0.525 114.093 114.554 0.107 0.000 2.908 10 T HA 0.950 5.300 4.350 -0.001 0.000 0.290 10 T C -0.687 174.042 174.700 0.048 0.000 1.034 10 T CA -0.608 61.560 62.100 0.114 0.000 1.010 10 T CB 2.480 71.436 68.868 0.146 0.000 1.068 10 T HN 0.840 nan 8.240 nan 0.000 0.481 11 A N 0.124 122.967 122.820 0.039 0.000 2.609 11 A HA 1.028 5.347 4.320 -0.001 0.000 0.291 11 A C 0.005 177.594 177.584 0.007 0.000 1.096 11 A CA -0.392 51.654 52.037 0.014 0.000 0.684 11 A CB 1.162 20.171 19.000 0.014 0.000 1.282 11 A HN 2.439 nan 8.150 nan 0.000 0.412 12 G N 0.186 108.978 108.800 -0.013 0.000 2.379 12 G HA2 0.460 4.420 3.960 -0.001 0.000 0.609 12 G HA3 0.460 4.420 3.960 -0.001 0.000 0.609 12 G C -1.392 173.478 174.900 -0.050 0.000 1.484 12 G CA -0.724 44.358 45.100 -0.029 0.000 0.921 12 G HN 0.829 nan 8.290 nan 0.000 0.658 13 E N 0.312 120.478 120.200 -0.056 0.000 2.248 13 E HA 0.663 5.012 4.350 -0.001 0.000 0.272 13 E C 1.366 177.907 176.600 -0.098 0.000 1.008 13 E CA 0.061 56.425 56.400 -0.061 0.000 0.856 13 E CB 1.684 31.368 29.700 -0.028 0.000 1.120 13 E HN 0.503 nan 8.360 nan 0.000 0.397 14 S N 1.236 116.847 115.700 -0.148 0.000 2.380 14 S HA -0.219 4.251 4.470 -0.001 0.000 0.229 14 S C 0.814 175.160 174.600 -0.423 0.000 1.043 14 S CA 1.503 59.516 58.200 -0.313 0.000 1.038 14 S CB -0.146 62.809 63.200 -0.409 0.000 0.872 14 S HN 0.505 nan 8.310 nan 0.000 0.456 15 H N -0.083 118.992 119.070 0.009 0.000 2.581 15 H HA 0.374 4.929 4.556 -0.001 0.000 0.275 15 H C 0.978 176.361 175.328 0.093 0.000 1.126 15 H CA 0.238 56.318 56.048 0.052 0.000 1.097 15 H CB -0.294 29.507 29.762 0.064 0.000 1.626 15 H HN 0.423 nan 8.280 nan 0.000 0.565 16 G N 0.622 109.465 108.800 0.073 0.000 2.516 16 G HA2 0.029 3.988 3.960 -0.001 0.000 0.276 16 G HA3 0.029 3.988 3.960 -0.001 0.000 0.276 16 G C 1.031 175.776 174.900 -0.257 0.000 1.390 16 G CA -0.487 44.599 45.100 -0.023 0.000 1.050 16 G HN 0.136 nan 8.290 nan 0.000 0.519 17 K N -0.455 119.584 120.400 -0.601 0.000 2.152 17 K HA 0.139 4.458 4.320 -0.001 0.000 0.206 17 K C 1.197 177.605 176.600 -0.319 0.000 1.048 17 K CA 1.081 56.817 56.287 -0.917 0.000 0.933 17 K CB -0.132 31.845 32.500 -0.870 0.000 0.721 17 K HN 0.672 nan 8.250 nan 0.000 0.447 18 G N -0.408 108.268 108.800 -0.208 0.000 2.344 18 G HA2 0.301 4.261 3.960 -0.001 0.000 0.282 18 G HA3 0.301 4.261 3.960 -0.001 0.000 0.282 18 G C -2.279 172.466 174.900 -0.258 0.000 1.281 18 G CA -1.014 43.870 45.100 -0.361 0.000 0.877 18 G HN -0.080 nan 8.290 nan 0.000 0.494 19 L N 0.893 121.874 121.223 -0.404 0.000 2.322 19 L HA 0.793 5.133 4.340 -0.001 0.000 0.281 19 L C 0.411 177.238 176.870 -0.071 0.000 1.014 19 L CA -0.518 54.215 54.840 -0.177 0.000 0.815 19 L CB 1.605 43.569 42.059 -0.159 0.000 1.247 19 L HN 0.662 nan 8.230 nan 0.000 0.421 20 T N 1.909 116.516 114.554 0.088 0.000 2.885 20 T HA 0.949 5.299 4.350 -0.001 0.000 0.285 20 T C -0.762 173.997 174.700 0.098 0.000 1.019 20 T CA -0.672 61.532 62.100 0.174 0.000 1.010 20 T CB 2.069 71.053 68.868 0.193 0.000 1.022 20 T HN 0.721 nan 8.240 nan 0.000 0.466 21 A N 2.167 125.046 122.820 0.099 0.000 2.574 21 A HA 0.831 5.150 4.320 -0.001 0.000 0.297 21 A C -1.637 175.999 177.584 0.088 0.000 1.062 21 A CA -0.694 51.403 52.037 0.099 0.000 0.686 21 A CB 1.155 20.203 19.000 0.080 0.000 1.285 21 A HN 0.793 nan 8.150 nan 0.000 0.403 22 I N 1.850 122.486 120.570 0.110 0.000 2.534 22 I HA 0.417 4.587 4.170 -0.001 0.000 0.288 22 I C -1.359 174.833 176.117 0.125 0.000 1.077 22 I CA -0.693 60.657 61.300 0.083 0.000 1.051 22 I CB 1.992 40.026 38.000 0.057 0.000 1.234 22 I HN 0.573 nan 8.210 nan 0.000 0.425 23 L N 7.077 128.348 121.223 0.079 0.000 2.325 23 L HA 0.559 4.898 4.340 -0.001 0.000 0.281 23 L C -0.655 176.242 176.870 0.046 0.000 1.004 23 L CA 0.068 54.958 54.840 0.083 0.000 0.823 23 L CB 1.564 43.619 42.059 -0.006 0.000 1.236 23 L HN 0.638 nan 8.230 nan 0.000 0.415 24 E N 3.524 123.755 120.200 0.052 0.000 2.222 24 E HA 0.630 4.979 4.350 -0.001 0.000 0.267 24 E C 0.290 176.887 176.600 -0.003 0.000 0.884 24 E CA 0.044 56.450 56.400 0.011 0.000 0.764 24 E CB 1.429 31.125 29.700 -0.005 0.000 1.169 24 E HN 0.907 nan 8.360 nan 0.000 0.413 25 G N 4.301 113.094 108.800 -0.012 0.000 2.336 25 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.194 25 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.194 25 G C 0.055 174.984 174.900 0.047 0.000 0.999 25 G CA -0.216 44.894 45.100 0.017 0.000 0.669 25 G HN 0.484 nan 8.290 nan 0.000 0.482 26 I N 2.825 123.369 120.570 -0.044 0.000 2.618 26 I HA 0.238 4.407 4.170 -0.001 0.000 0.284 26 I C -1.551 174.550 176.117 -0.027 0.000 1.146 26 I CA -2.057 59.160 61.300 -0.137 0.000 1.425 26 I CB 0.201 38.142 38.000 -0.098 0.000 1.383 26 I HN -0.054 nan 8.210 nan 0.000 0.562 27 P HA 0.103 nan 4.420 nan 0.000 0.270 27 P C -0.431 176.954 177.300 0.141 0.000 1.223 27 P CA -0.216 62.952 63.100 0.114 0.000 0.785 27 P CB 0.592 32.403 31.700 0.184 0.000 0.923 28 A N 2.380 125.306 122.820 0.178 0.000 2.366 28 A HA 0.275 4.594 4.320 -0.001 0.000 0.249 28 A C 0.548 178.235 177.584 0.173 0.000 1.084 28 A CA -0.122 52.010 52.037 0.158 0.000 0.794 28 A CB -0.552 18.545 19.000 0.161 0.000 1.034 28 A HN 0.733 nan 8.150 nan 0.000 0.491 29 N N -2.099 116.674 118.700 0.121 0.000 2.818 29 N HA -0.141 4.599 4.740 -0.001 0.000 0.250 29 N C -0.763 174.805 175.510 0.096 0.000 1.108 29 N CA 1.131 54.244 53.050 0.105 0.000 0.745 29 N CB -1.699 36.857 38.487 0.115 0.000 1.104 29 N HN 0.687 nan 8.380 nan 0.000 0.557 30 L N 0.853 122.135 121.223 0.099 0.000 2.264 30 L HA 0.565 4.905 4.340 -0.001 0.000 0.289 30 L C -2.237 174.672 176.870 0.065 0.000 1.044 30 L CA -1.541 53.353 54.840 0.090 0.000 0.807 30 L CB 0.947 43.089 42.059 0.139 0.000 1.192 30 L HN -0.193 nan 8.230 nan 0.000 0.425 31 P HA 0.268 nan 4.420 nan 0.000 0.267 31 P C -1.501 175.822 177.300 0.038 0.000 1.209 31 P CA 0.025 63.147 63.100 0.036 0.000 0.763 31 P CB 0.833 32.544 31.700 0.018 0.000 0.816 32 L N 3.387 124.633 121.223 0.039 0.000 2.526 32 L HA 0.598 4.938 4.340 -0.001 0.000 0.263 32 L C -0.812 176.076 176.870 0.030 0.000 0.943 32 L CA -0.145 54.716 54.840 0.035 0.000 0.859 32 L CB 1.902 43.983 42.059 0.038 0.000 1.313 32 L HN 0.434 nan 8.230 nan 0.000 0.406 33 S N 1.712 117.429 115.700 0.027 0.000 2.632 33 S HA 0.559 5.029 4.470 -0.001 0.000 0.289 33 S C 0.403 175.018 174.600 0.025 0.000 1.115 33 S CA -0.616 57.599 58.200 0.025 0.000 0.889 33 S CB 1.707 64.922 63.200 0.024 0.000 1.116 33 S HN 0.705 nan 8.310 nan 0.000 0.486 34 E N 0.538 120.752 120.200 0.024 0.000 2.110 34 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 34 E C 1.223 177.840 176.600 0.029 0.000 0.988 34 E CA 1.144 57.558 56.400 0.024 0.000 0.804 34 E CB -0.084 29.630 29.700 0.023 0.000 0.745 34 E HN 0.608 nan 8.360 nan 0.000 0.458 35 E N 1.179 121.397 120.200 0.029 0.000 2.153 35 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 35 E C 1.797 178.432 176.600 0.060 0.000 0.988 35 E CA 0.957 57.379 56.400 0.037 0.000 0.811 35 E CB -0.194 29.518 29.700 0.019 0.000 0.746 35 E HN 0.435 nan 8.360 nan 0.000 0.466 36 E N 0.205 120.433 120.200 0.047 0.000 2.106 36 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 36 E C 2.197 178.844 176.600 0.079 0.000 0.984 36 E CA 0.668 57.106 56.400 0.064 0.000 0.806 36 E CB -0.070 29.655 29.700 0.040 0.000 0.750 36 E HN 0.284 nan 8.360 nan 0.000 0.458 37 I N 1.415 122.014 120.570 0.048 0.000 2.277 37 I HA -0.188 3.981 4.170 -0.001 0.000 0.243 37 I C 1.903 178.036 176.117 0.025 0.000 1.094 37 I CA 0.527 61.842 61.300 0.025 0.000 1.393 37 I CB -0.281 37.724 38.000 0.008 0.000 1.078 37 I HN 0.046 nan 8.210 nan 0.000 0.417 38 N N 0.403 119.126 118.700 0.038 0.000 2.166 38 N HA -0.253 4.487 4.740 -0.001 0.000 0.186 38 N C 1.823 177.366 175.510 0.055 0.000 1.019 38 N CA 1.443 54.513 53.050 0.034 0.000 0.856 38 N CB -0.670 37.839 38.487 0.037 0.000 0.993 38 N HN 0.443 nan 8.380 nan 0.000 0.426 39 H N 1.574 120.640 119.070 -0.006 0.000 2.319 39 H HA -0.044 4.512 4.556 -0.001 0.000 0.299 39 H C 1.559 176.882 175.328 -0.008 0.000 1.092 39 H CA 1.663 57.708 56.048 -0.004 0.000 1.302 39 H CB 0.107 29.869 29.762 -0.000 0.000 1.373 39 H HN 0.091 nan 8.280 nan 0.000 0.497 40 E N 0.351 120.464 120.200 -0.146 0.000 2.106 40 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 40 E C 2.651 179.163 176.600 -0.147 0.000 0.984 40 E CA 0.730 57.009 56.400 -0.201 0.000 0.806 40 E CB -0.254 29.391 29.700 -0.092 0.000 0.750 40 E HN 0.526 nan 8.360 nan 0.000 0.458 41 L N 0.390 121.561 121.223 -0.085 0.000 2.083 41 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 41 L C 2.649 179.482 176.870 -0.062 0.000 1.083 41 L CA 1.077 55.880 54.840 -0.062 0.000 0.752 41 L CB -0.272 41.763 42.059 -0.040 0.000 0.899 41 L HN 0.051 nan 8.230 nan 0.000 0.433 42 R N -0.188 120.270 120.500 -0.071 0.000 2.066 42 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 42 R C 2.413 178.662 176.300 -0.086 0.000 1.131 42 R CA 1.077 57.145 56.100 -0.054 0.000 0.955 42 R CB -0.258 30.028 30.300 -0.022 0.000 0.851 42 R HN 0.343 nan 8.270 nan 0.000 0.432 43 R N 0.300 120.700 120.500 -0.166 0.000 2.117 43 R HA -0.176 4.163 4.340 -0.001 0.000 0.243 43 R C 2.397 178.618 176.300 -0.133 0.000 1.143 43 R CA 1.500 57.498 56.100 -0.169 0.000 0.968 43 R CB -0.363 29.791 30.300 -0.243 0.000 0.863 43 R HN 0.217 nan 8.270 nan 0.000 0.444 44 R N 1.312 121.742 120.500 -0.117 0.000 2.066 44 R HA -0.163 4.176 4.340 -0.001 0.000 0.232 44 R C 2.086 178.363 176.300 -0.038 0.000 1.131 44 R CA 1.669 57.707 56.100 -0.103 0.000 0.955 44 R CB -0.045 30.219 30.300 -0.060 0.000 0.851 44 R HN 0.321 nan 8.270 nan 0.000 0.432 45 Q N -0.042 119.771 119.800 0.021 0.000 2.096 45 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 45 Q C 2.088 178.137 176.000 0.081 0.000 0.982 45 Q CA 1.637 57.499 55.803 0.098 0.000 0.850 45 Q CB -0.066 28.701 28.738 0.049 0.000 0.901 45 Q HN 0.347 nan 8.270 nan 0.000 0.422 46 R N -0.192 120.311 120.500 0.004 0.000 2.316 46 R HA -0.035 4.304 4.340 -0.001 0.000 0.202 46 R C 1.915 178.187 176.300 -0.048 0.000 1.029 46 R CA 0.706 56.800 56.100 -0.010 0.000 1.018 46 R CB -0.089 30.194 30.300 -0.029 0.000 0.888 46 R HN 0.240 nan 8.270 nan 0.000 0.471 47 G N -0.713 108.016 108.800 -0.119 0.000 2.920 47 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.208 47 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.208 47 G C 0.029 174.733 174.900 -0.327 0.000 1.159 47 G CA 0.118 45.066 45.100 -0.253 0.000 0.784 47 G HN 0.147 nan 8.290 nan 0.000 0.535 59 D N 2.716 123.110 120.400 -0.010 0.000 2.351 59 D HA 0.141 4.781 4.640 -0.001 0.000 0.251 59 D C -0.068 176.218 176.300 -0.024 0.000 1.137 59 D CA 0.751 54.735 54.000 -0.027 0.000 0.879 59 D CB 1.416 42.197 40.800 -0.033 0.000 1.181 59 D HN 0.526 nan 8.370 nan 0.000 0.448 60 T N -1.274 113.259 114.554 -0.035 0.000 2.909 60 T HA 0.733 5.083 4.350 -0.001 0.000 0.299 60 T C -0.631 174.044 174.700 -0.042 0.000 1.073 60 T CA -1.021 61.065 62.100 -0.023 0.000 0.999 60 T CB 1.914 70.779 68.868 -0.004 0.000 1.098 60 T HN 0.262 nan 8.240 nan 0.000 0.477 61 A N 1.584 124.390 122.820 -0.024 0.000 2.325 61 A HA 0.768 5.088 4.320 -0.001 0.000 0.333 61 A C -0.271 177.322 177.584 0.014 0.000 1.155 61 A CA -0.815 51.209 52.037 -0.022 0.000 0.814 61 A CB 1.134 20.123 19.000 -0.019 0.000 1.206 61 A HN 0.954 nan 8.150 nan 0.000 0.482 62 E N 2.220 122.448 120.200 0.046 0.000 2.165 62 E HA 0.471 4.821 4.350 -0.001 0.000 0.266 62 E C -1.170 175.472 176.600 0.070 0.000 0.889 62 E CA -0.465 55.977 56.400 0.071 0.000 0.756 62 E CB 0.922 30.695 29.700 0.121 0.000 1.131 62 E HN 0.627 nan 8.360 nan 0.000 0.411 63 I N 6.315 126.910 120.570 0.042 0.000 2.436 63 I HA 0.014 4.183 4.170 -0.001 0.000 0.289 63 I C 0.897 177.027 176.117 0.022 0.000 1.083 63 I CA 0.117 61.434 61.300 0.029 0.000 1.372 63 I CB 0.678 38.686 38.000 0.014 0.000 1.408 63 I HN 0.619 nan 8.210 nan 0.000 0.516 64 L N 5.681 126.917 121.223 0.021 0.000 2.640 64 L HA 0.202 4.542 4.340 -0.001 0.000 0.230 64 L C 0.463 177.325 176.870 -0.014 0.000 1.123 64 L CA 0.098 54.938 54.840 0.001 0.000 0.900 64 L CB -0.237 41.821 42.059 -0.002 0.000 1.146 64 L HN 0.804 nan 8.230 nan 0.000 0.484 65 S N -2.645 113.048 115.700 -0.012 0.000 2.688 65 S HA 0.495 4.965 4.470 -0.001 0.000 0.269 65 S C 0.276 174.866 174.600 -0.017 0.000 1.060 65 S CA -0.119 58.068 58.200 -0.021 0.000 0.844 65 S CB 1.066 64.254 63.200 -0.020 0.000 1.095 65 S HN 0.236 nan 8.310 nan 0.000 0.466 66 G N -0.803 107.984 108.800 -0.022 0.000 2.176 66 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.253 66 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.253 66 G C -0.083 174.808 174.900 -0.015 0.000 0.979 66 G CA 0.162 45.254 45.100 -0.013 0.000 0.641 66 G HN 1.689 nan 8.290 nan 0.000 0.530 67 V N 0.267 120.162 119.914 -0.032 0.000 2.623 67 V HA 0.782 4.902 4.120 -0.001 0.000 0.304 67 V C 0.033 176.073 176.094 -0.090 0.000 1.054 67 V CA -0.777 61.502 62.300 -0.035 0.000 0.882 67 V CB 1.979 33.793 31.823 -0.015 0.000 1.002 67 V HN 0.498 nan 8.190 nan 0.000 0.424 68 R N 3.756 124.186 120.500 -0.117 0.000 2.538 68 R HA 0.554 4.893 4.340 -0.001 0.000 0.292 68 R C -1.115 175.073 176.300 -0.187 0.000 1.008 68 R CA -0.593 55.323 56.100 -0.307 0.000 0.896 68 R CB 0.881 30.934 30.300 -0.412 0.000 1.187 68 R HN 0.570 nan 8.270 nan 0.000 0.440 69 F N 3.124 123.078 119.950 0.007 0.000 3.074 69 F HA -0.191 4.335 4.527 -0.001 0.000 0.287 69 F C 1.159 176.963 175.800 0.006 0.000 0.932 69 F CA 1.486 59.489 58.000 0.005 0.000 0.995 69 F CB -1.809 37.192 39.000 0.003 0.000 0.966 69 F HN 1.052 nan 8.300 nan 0.000 0.721 70 G N -0.679 108.202 108.800 0.134 0.000 2.189 70 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.267 70 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.267 70 G C 0.428 175.372 174.900 0.073 0.000 0.975 70 G CA 0.672 45.824 45.100 0.088 0.000 0.644 70 G HN 0.570 nan 8.290 nan 0.000 0.537 71 K N 0.577 121.025 120.400 0.080 0.000 2.385 71 K HA 0.567 4.886 4.320 -0.001 0.000 0.248 71 K C 0.456 177.085 176.600 0.048 0.000 0.955 71 K CA -0.169 56.158 56.287 0.068 0.000 0.816 71 K CB 1.578 34.129 32.500 0.086 0.000 1.250 71 K HN 0.246 nan 8.250 nan 0.000 0.434 72 T N -0.536 114.049 114.554 0.052 0.000 2.919 72 T HA 0.161 4.510 4.350 -0.001 0.000 0.302 72 T C 1.182 175.909 174.700 0.044 0.000 1.031 72 T CA -0.365 61.761 62.100 0.043 0.000 1.127 72 T CB 0.367 69.268 68.868 0.055 0.000 0.952 72 T HN 0.459 nan 8.240 nan 0.000 0.540 73 L N 2.169 123.407 121.223 0.024 0.000 2.446 73 L HA 0.302 4.641 4.340 -0.001 0.000 0.219 73 L C 2.297 179.189 176.870 0.038 0.000 1.116 73 L CA 0.734 55.586 54.840 0.021 0.000 0.844 73 L CB -0.480 41.575 42.059 -0.006 0.000 0.970 73 L HN 1.163 nan 8.230 nan 0.000 0.457 74 G N -0.602 108.224 108.800 0.043 0.000 2.195 74 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.224 74 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.224 74 G C 0.398 175.317 174.900 0.032 0.000 0.990 74 G CA 0.224 45.357 45.100 0.055 0.000 0.639 74 G HN 0.399 nan 8.290 nan 0.000 0.514 75 S N 0.351 116.061 115.700 0.017 0.000 2.681 75 S HA 0.732 5.201 4.470 -0.001 0.000 0.270 75 S C -2.364 172.237 174.600 0.002 0.000 1.209 75 S CA -1.299 56.904 58.200 0.005 0.000 0.988 75 S CB 1.515 64.713 63.200 -0.003 0.000 1.006 75 S HN 0.121 nan 8.310 nan 0.000 0.558 76 P HA 0.229 nan 4.420 nan 0.000 0.265 76 P C -0.960 176.342 177.300 0.004 0.000 1.193 76 P CA 0.151 63.252 63.100 0.002 0.000 0.765 76 P CB 0.109 31.810 31.700 0.001 0.000 0.823 77 I N 2.171 122.746 120.570 0.008 0.000 2.312 77 I HA 0.437 4.607 4.170 -0.001 0.000 0.290 77 I C 0.430 176.556 176.117 0.016 0.000 1.008 77 I CA -0.595 60.710 61.300 0.007 0.000 1.226 77 I CB 1.136 39.138 38.000 0.003 0.000 1.371 77 I HN 0.293 nan 8.210 nan 0.000 0.468 78 A N 8.227 131.057 122.820 0.017 0.000 2.305 78 A HA 0.883 5.203 4.320 -0.001 0.000 0.322 78 A C -0.671 176.939 177.584 0.044 0.000 1.187 78 A CA -0.453 51.602 52.037 0.030 0.000 0.825 78 A CB 0.807 19.818 19.000 0.019 0.000 1.164 78 A HN 0.713 nan 8.150 nan 0.000 0.498 79 L N 1.720 122.983 121.223 0.066 0.000 2.408 79 L HA 0.611 4.951 4.340 -0.001 0.000 0.268 79 L C -1.242 175.722 176.870 0.157 0.000 0.986 79 L CA -0.441 54.447 54.840 0.080 0.000 0.820 79 L CB 2.097 44.176 42.059 0.033 0.000 1.303 79 L HN 0.735 nan 8.230 nan 0.000 0.411 80 F N 3.937 123.872 119.950 -0.025 0.000 2.518 80 F HA 0.628 5.155 4.527 -0.001 0.000 0.323 80 F C -0.779 175.002 175.800 -0.031 0.000 1.129 80 F CA -0.716 57.263 58.000 -0.035 0.000 0.920 80 F CB 1.404 40.379 39.000 -0.042 0.000 1.160 80 F HN 0.196 nan 8.300 nan 0.000 0.440 81 I N 6.774 126.927 120.570 -0.695 0.000 2.390 81 I HA 0.377 4.546 4.170 -0.001 0.000 0.283 81 I C 0.134 175.793 176.117 -0.764 0.000 1.016 81 I CA -0.741 60.243 61.300 -0.526 0.000 1.151 81 I CB 1.167 38.992 38.000 -0.291 0.000 1.293 81 I HN 0.501 nan 8.210 nan 0.000 0.458 82 R N 3.566 123.726 120.500 -0.566 0.000 2.697 82 R HA -0.033 4.307 4.340 -0.001 0.000 0.265 82 R C 0.431 176.597 176.300 -0.225 0.000 1.009 82 R CA 0.451 56.327 56.100 -0.373 0.000 1.099 82 R CB 0.284 30.529 30.300 -0.091 0.000 0.965 82 R HN 0.594 nan 8.270 nan 0.000 0.428 83 N N 1.315 119.938 118.700 -0.129 0.000 2.699 83 N HA 0.043 4.782 4.740 -0.001 0.000 0.317 83 N C 0.150 175.722 175.510 0.104 0.000 1.661 83 N CA -0.323 52.708 53.050 -0.031 0.000 0.979 83 N CB 0.302 38.761 38.487 -0.046 0.000 1.329 83 N HN 0.373 nan 8.380 nan 0.000 0.497 84 R N 0.525 121.079 120.500 0.090 0.000 2.405 84 R HA -0.255 4.085 4.340 -0.001 0.000 0.255 84 R C 0.573 176.966 176.300 0.155 0.000 1.056 84 R CA 1.955 58.130 56.100 0.125 0.000 0.949 84 R CB -0.736 29.605 30.300 0.070 0.000 0.909 84 R HN 0.501 nan 8.270 nan 0.000 0.466 85 D N -1.200 119.286 120.400 0.144 0.000 2.407 85 D HA -0.130 4.510 4.640 -0.001 0.000 0.234 85 D C 0.480 176.896 176.300 0.193 0.000 1.029 85 D CA 0.482 54.565 54.000 0.138 0.000 0.937 85 D CB -0.250 40.640 40.800 0.151 0.000 0.882 85 D HN 0.271 nan 8.370 nan 0.000 0.531 115 D N 0.493 120.915 120.400 0.036 0.000 2.178 115 D HA -0.017 4.623 4.640 -0.001 0.000 0.202 115 D C 1.728 178.053 176.300 0.043 0.000 0.974 115 D CA 1.422 55.445 54.000 0.037 0.000 0.841 115 D CB 0.057 40.874 40.800 0.029 0.000 0.953 115 D HN 0.274 nan 8.370 nan 0.000 0.478 116 L N 0.462 121.707 121.223 0.037 0.000 2.007 116 L HA -0.077 4.262 4.340 -0.001 0.000 0.205 116 L C 2.022 178.916 176.870 0.041 0.000 1.073 116 L CA 1.631 56.493 54.840 0.036 0.000 0.744 116 L CB -0.724 41.351 42.059 0.027 0.000 0.898 116 L HN -0.121 nan 8.230 nan 0.000 0.435 117 S N -0.054 115.670 115.700 0.040 0.000 2.370 117 S HA -0.153 4.317 4.470 -0.001 0.000 0.226 117 S C 1.869 176.506 174.600 0.061 0.000 1.033 117 S CA 1.226 59.449 58.200 0.039 0.000 1.011 117 S CB -1.087 62.134 63.200 0.035 0.000 0.852 117 S HN 0.713 nan 8.310 nan 0.000 0.457 118 G N 1.024 109.878 108.800 0.090 0.000 2.408 118 G HA2 0.016 3.975 3.960 -0.001 0.000 0.217 118 G HA3 0.016 3.975 3.960 -0.001 0.000 0.217 118 G C 1.433 176.444 174.900 0.184 0.000 1.150 118 G CA 0.783 45.983 45.100 0.167 0.000 0.776 118 G HN 0.562 nan 8.290 nan 0.000 0.542 119 G N 0.937 109.803 108.800 0.109 0.000 2.432 119 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.219 119 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.219 119 G C 1.722 176.673 174.900 0.085 0.000 1.135 119 G CA 0.785 45.941 45.100 0.094 0.000 0.767 119 G HN 0.455 nan 8.290 nan 0.000 0.550 120 I N 0.093 120.699 120.570 0.060 0.000 2.277 120 I HA -0.052 4.117 4.170 -0.001 0.000 0.243 120 I C 2.634 178.755 176.117 0.007 0.000 1.094 120 I CA 1.126 62.445 61.300 0.030 0.000 1.393 120 I CB -0.223 37.786 38.000 0.015 0.000 1.078 120 I HN 0.123 nan 8.210 nan 0.000 0.417 121 K N 1.007 121.399 120.400 -0.012 0.000 2.044 121 K HA -0.220 4.100 4.320 -0.001 0.000 0.210 121 K C 1.545 177.995 176.600 -0.250 0.000 1.049 121 K CA 1.966 58.164 56.287 -0.148 0.000 0.927 121 K CB -0.135 32.244 32.500 -0.202 0.000 0.713 121 K HN 0.269 nan 8.250 nan 0.000 0.443 122 Y N 0.336 120.639 120.300 0.005 0.000 2.468 122 Y HA 0.126 4.676 4.550 -0.000 0.000 0.268 122 Y C 0.075 175.978 175.900 0.006 0.000 1.177 122 Y CA -0.075 58.028 58.100 0.005 0.000 1.265 122 Y CB -0.005 38.458 38.460 0.006 0.000 1.103 122 Y HN 0.251 nan 8.280 nan 0.000 0.522 123 N N 1.727 120.489 118.700 0.104 0.000 2.688 123 N HA -0.209 4.530 4.740 -0.001 0.000 0.258 123 N C -1.351 174.208 175.510 0.081 0.000 1.016 123 N CA 0.342 53.434 53.050 0.070 0.000 0.747 123 N CB -0.574 37.941 38.487 0.046 0.000 0.895 123 N HN 0.176 nan 8.380 nan 0.000 0.543 124 Q N 0.916 120.770 119.800 0.089 0.000 2.425 124 Q HA 0.246 4.585 4.340 -0.001 0.000 0.254 124 Q C 1.002 177.031 176.000 0.048 0.000 1.032 124 Q CA -0.434 55.409 55.803 0.067 0.000 0.798 124 Q CB 0.854 29.634 28.738 0.069 0.000 1.210 124 Q HN 0.448 nan 8.270 nan 0.000 0.491 125 R N 0.455 120.977 120.500 0.037 0.000 2.115 125 R HA -0.070 4.269 4.340 -0.001 0.000 0.230 125 R C 0.366 176.682 176.300 0.026 0.000 1.111 125 R CA 0.705 56.823 56.100 0.029 0.000 0.976 125 R CB 0.329 30.643 30.300 0.023 0.000 0.870 125 R HN 0.377 nan 8.270 nan 0.000 0.445 126 D N 1.284 121.700 120.400 0.026 0.000 2.453 126 D HA 0.038 4.678 4.640 -0.001 0.000 0.223 126 D C 0.915 177.230 176.300 0.025 0.000 1.183 126 D CA -0.060 53.954 54.000 0.023 0.000 0.933 126 D CB 0.523 41.335 40.800 0.021 0.000 1.038 126 D HN 0.061 nan 8.370 nan 0.000 0.513 127 L N 2.844 124.083 121.223 0.026 0.000 2.651 127 L HA -0.105 4.235 4.340 -0.001 0.000 0.236 127 L C 2.315 179.200 176.870 0.024 0.000 1.173 127 L CA 0.485 55.341 54.840 0.027 0.000 0.843 127 L CB -0.226 41.849 42.059 0.027 0.000 0.964 127 L HN 0.306 nan 8.230 nan 0.000 0.454 128 R N 0.255 120.770 120.500 0.025 0.000 2.236 128 R HA -0.069 4.271 4.340 -0.001 0.000 0.208 128 R C 1.744 178.057 176.300 0.022 0.000 1.036 128 R CA 0.608 56.727 56.100 0.030 0.000 1.001 128 R CB 0.097 30.419 30.300 0.037 0.000 0.896 128 R HN 0.427 nan 8.270 nan 0.000 0.464 129 N N 0.378 119.085 118.700 0.010 0.000 2.457 129 N HA -0.092 4.648 4.740 -0.001 0.000 0.180 129 N C 1.219 176.705 175.510 -0.040 0.000 1.050 129 N CA 0.773 53.816 53.050 -0.011 0.000 0.906 129 N CB 0.237 38.717 38.487 -0.012 0.000 0.968 129 N HN 0.249 nan 8.380 nan 0.000 0.445 130 I N 0.761 121.318 120.570 -0.021 0.000 2.556 130 I HA -0.019 4.150 4.170 -0.001 0.000 0.251 130 I C 2.325 178.430 176.117 -0.020 0.000 1.105 130 I CA 0.289 61.571 61.300 -0.030 0.000 1.436 130 I CB -1.145 36.862 38.000 0.013 0.000 1.139 130 I HN 0.023 nan 8.210 nan 0.000 0.438 131 L N 1.122 122.345 121.223 -0.001 0.000 2.081 131 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 131 L C 2.499 179.357 176.870 -0.019 0.000 1.080 131 L CA 1.696 56.536 54.840 -0.000 0.000 0.754 131 L CB -0.257 41.812 42.059 0.017 0.000 0.893 131 L HN 0.178 nan 8.230 nan 0.000 0.433 132 E N 0.018 120.208 120.200 -0.016 0.000 2.160 132 E HA -0.263 4.086 4.350 -0.001 0.000 0.195 132 E C 2.172 178.735 176.600 -0.062 0.000 0.991 132 E CA 1.157 57.535 56.400 -0.035 0.000 0.810 132 E CB -0.077 29.620 29.700 -0.005 0.000 0.742 132 E HN 0.433 nan 8.360 nan 0.000 0.466 133 R N 0.271 120.736 120.500 -0.058 0.000 2.167 133 R HA 0.201 4.540 4.340 -0.001 0.000 0.201 133 R C 1.933 178.207 176.300 -0.044 0.000 1.024 133 R CA 1.182 57.245 56.100 -0.062 0.000 1.053 133 R CB -0.527 29.722 30.300 -0.086 0.000 0.987 133 R HN 0.040 nan 8.270 nan 0.000 0.493 134 A N 0.296 123.096 122.820 -0.033 0.000 1.930 134 A HA 0.010 4.330 4.320 -0.001 0.000 0.217 134 A C 1.151 178.728 177.584 -0.011 0.000 1.175 134 A CA 0.959 52.990 52.037 -0.010 0.000 0.627 134 A CB -0.819 18.184 19.000 0.004 0.000 0.815 134 A HN 0.396 nan 8.150 nan 0.000 0.443 135 S N -0.450 115.232 115.700 -0.029 0.000 2.631 135 S HA 0.076 4.545 4.470 -0.001 0.000 0.311 135 S C 1.184 175.767 174.600 -0.028 0.000 1.254 135 S CA 0.247 58.422 58.200 -0.042 0.000 1.039 135 S CB 0.297 63.443 63.200 -0.091 0.000 0.753 135 S HN 1.168 nan 8.310 nan 0.000 0.494 136 A N 4.282 127.096 122.820 -0.011 0.000 2.277 136 A HA -0.017 4.303 4.320 -0.001 0.000 0.208 136 A C 1.895 179.485 177.584 0.010 0.000 1.202 136 A CA 1.402 53.458 52.037 0.031 0.000 0.762 136 A CB -0.496 18.560 19.000 0.094 0.000 0.770 136 A HN 0.945 nan 8.150 nan 0.000 0.487 137 R N 0.376 120.845 120.500 -0.051 0.000 2.115 137 R HA -0.091 4.248 4.340 -0.001 0.000 0.226 137 R C 1.818 178.090 176.300 -0.046 0.000 1.100 137 R CA 1.652 57.706 56.100 -0.078 0.000 0.980 137 R CB -0.331 29.884 30.300 -0.142 0.000 0.875 137 R HN 0.436 nan 8.270 nan 0.000 0.445 138 E N 0.536 120.719 120.200 -0.029 0.000 2.160 138 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 138 E C 1.428 178.035 176.600 0.011 0.000 0.991 138 E CA 1.926 58.319 56.400 -0.010 0.000 0.810 138 E CB -0.214 29.488 29.700 0.002 0.000 0.742 138 E HN 0.616 nan 8.360 nan 0.000 0.466 139 T N -1.330 113.239 114.554 0.024 0.000 2.822 139 T HA -0.097 4.252 4.350 -0.001 0.000 0.270 139 T C 1.987 176.693 174.700 0.010 0.000 1.064 139 T CA 1.648 63.767 62.100 0.031 0.000 1.131 139 T CB -0.435 68.461 68.868 0.048 0.000 0.858 139 T HN 0.206 nan 8.240 nan 0.000 0.483 140 A N 1.973 124.793 122.820 0.000 0.000 1.908 140 A HA 0.228 4.547 4.320 -0.001 0.000 0.218 140 A C 2.879 180.443 177.584 -0.034 0.000 1.181 140 A CA 2.107 54.132 52.037 -0.021 0.000 0.627 140 A CB -1.462 17.515 19.000 -0.038 0.000 0.818 140 A HN 0.832 nan 8.150 nan 0.000 0.445 141 A N -0.333 122.472 122.820 -0.025 0.000 1.930 141 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 141 A C 2.238 179.808 177.584 -0.023 0.000 1.175 141 A CA 1.405 53.431 52.037 -0.018 0.000 0.627 141 A CB -0.455 18.553 19.000 0.014 0.000 0.815 141 A HN 0.561 nan 8.150 nan 0.000 0.443 142 R N -0.616 119.883 120.500 -0.001 0.000 2.081 142 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 142 R C 1.978 178.224 176.300 -0.090 0.000 1.131 142 R CA 1.470 57.553 56.100 -0.028 0.000 0.960 142 R CB -0.623 29.697 30.300 0.033 0.000 0.856 142 R HN 0.399 nan 8.270 nan 0.000 0.436 143 V N 1.136 121.013 119.914 -0.063 0.000 2.427 143 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 143 V C 2.468 178.512 176.094 -0.083 0.000 1.051 143 V CA 1.854 64.111 62.300 -0.073 0.000 1.048 143 V CB -0.633 31.152 31.823 -0.063 0.000 0.666 143 V HN 0.383 nan 8.190 nan 0.000 0.456 144 A N -0.174 122.599 122.820 -0.079 0.000 1.873 144 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 144 A C 2.402 179.924 177.584 -0.103 0.000 1.186 144 A CA 1.999 53.993 52.037 -0.073 0.000 0.616 144 A CB -0.668 18.297 19.000 -0.059 0.000 0.823 144 A HN 0.318 nan 8.150 nan 0.000 0.442 145 V N -0.000 119.813 119.914 -0.169 0.000 2.343 145 V HA -0.190 3.930 4.120 -0.001 0.000 0.247 145 V C 2.815 178.766 176.094 -0.239 0.000 1.051 145 V CA 2.004 64.137 62.300 -0.279 0.000 1.036 145 V CB -1.415 30.044 31.823 -0.606 0.000 0.654 145 V HN 0.621 nan 8.190 nan 0.000 0.451 146 G N -0.584 108.095 108.800 -0.203 0.000 2.432 146 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.219 146 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.219 146 G C 1.742 176.596 174.900 -0.076 0.000 1.135 146 G CA 1.051 46.070 45.100 -0.135 0.000 0.767 146 G HN 0.613 nan 8.290 nan 0.000 0.550 147 A N 0.244 123.025 122.820 -0.065 0.000 1.877 147 A HA 0.064 4.384 4.320 -0.001 0.000 0.216 147 A C 2.598 180.180 177.584 -0.003 0.000 1.186 147 A CA 1.794 53.816 52.037 -0.025 0.000 0.620 147 A CB -0.646 18.344 19.000 -0.018 0.000 0.822 147 A HN 0.255 nan 8.150 nan 0.000 0.443 148 V N -0.711 119.191 119.914 -0.019 0.000 2.343 148 V HA -0.332 3.788 4.120 -0.001 0.000 0.247 148 V C 2.634 178.758 176.094 0.049 0.000 1.051 148 V CA 2.060 64.364 62.300 0.008 0.000 1.036 148 V CB -1.135 30.674 31.823 -0.024 0.000 0.654 148 V HN 0.718 nan 8.190 nan 0.000 0.451 149 C N -0.430 118.880 119.300 0.017 0.000 2.440 149 C HA -0.116 4.343 4.460 -0.001 0.000 0.278 149 C C 2.736 177.811 174.990 0.141 0.000 1.295 149 C CA 0.708 59.774 59.018 0.081 0.000 1.738 149 C CB -0.936 26.807 27.740 0.005 0.000 1.987 149 C HN 0.536 nan 8.230 nan 0.000 0.492 150 K N 1.087 121.525 120.400 0.063 0.000 2.026 150 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 150 K C 2.119 178.756 176.600 0.062 0.000 1.048 150 K CA 1.500 57.815 56.287 0.045 0.000 0.929 150 K CB -0.216 32.291 32.500 0.012 0.000 0.713 150 K HN 0.235 nan 8.250 nan 0.000 0.439 151 K N 1.171 121.615 120.400 0.074 0.000 2.063 151 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 151 K C 1.774 178.428 176.600 0.090 0.000 1.048 151 K CA 1.349 57.674 56.287 0.063 0.000 0.928 151 K CB -0.573 31.966 32.500 0.065 0.000 0.713 151 K HN 0.134 nan 8.250 nan 0.000 0.442 152 F N 0.680 120.645 119.950 0.025 0.000 2.069 152 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 152 F C 1.609 177.509 175.800 0.168 0.000 1.113 152 F CA 1.617 59.664 58.000 0.078 0.000 1.214 152 F CB -0.178 38.872 39.000 0.083 0.000 0.978 152 F HN -0.012 nan 8.300 nan 0.000 0.474 153 L N 0.374 121.606 121.223 0.016 0.000 2.131 153 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 153 L C 2.750 179.594 176.870 -0.043 0.000 1.092 153 L CA 1.417 56.225 54.840 -0.053 0.000 0.759 153 L CB -0.993 41.076 42.059 0.017 0.000 0.903 153 L HN 0.378 nan 8.230 nan 0.000 0.435 154 S N -0.971 114.694 115.700 -0.058 0.000 2.402 154 S HA -0.157 4.313 4.470 -0.001 0.000 0.229 154 S C 1.715 176.210 174.600 -0.174 0.000 1.021 154 S CA 0.732 58.885 58.200 -0.080 0.000 0.974 154 S CB -0.292 62.877 63.200 -0.051 0.000 0.800 154 S HN 0.376 nan 8.310 nan 0.000 0.484 155 E N 0.788 120.805 120.200 -0.306 0.000 2.331 155 E HA -0.037 4.313 4.350 -0.001 0.000 0.199 155 E C 0.562 176.691 176.600 -0.784 0.000 1.008 155 E CA 0.786 56.858 56.400 -0.546 0.000 0.843 155 E CB -0.324 28.936 29.700 -0.733 0.000 0.761 155 E HN 0.801 nan 8.360 nan 0.000 0.507 156 F N -0.922 118.751 119.950 -0.462 0.000 2.661 156 F HA 0.319 4.846 4.527 -0.001 0.000 0.306 156 F C 1.573 177.154 175.800 -0.365 0.000 1.094 156 F CA 0.283 57.905 58.000 -0.630 0.000 1.254 156 F CB 0.728 39.064 39.000 -1.106 0.000 1.040 156 F HN 0.009 nan 8.300 nan 0.000 0.562 157 G N 1.166 109.912 108.800 -0.089 0.000 2.159 157 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.256 157 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.256 157 G C 0.245 175.155 174.900 0.016 0.000 0.977 157 G CA -0.202 44.887 45.100 -0.018 0.000 0.652 157 G HN 0.316 nan 8.290 nan 0.000 0.531 158 I N 1.091 121.663 120.570 0.003 0.000 2.416 158 I HA 0.318 4.487 4.170 -0.001 0.000 0.288 158 I C 0.512 176.636 176.117 0.012 0.000 1.051 158 I CA 0.090 61.401 61.300 0.019 0.000 1.375 158 I CB 0.897 38.893 38.000 -0.007 0.000 1.407 158 I HN 0.010 nan 8.210 nan 0.000 0.516 159 K N 7.413 127.835 120.400 0.036 0.000 2.316 159 K HA 0.701 5.021 4.320 -0.001 0.000 0.251 159 K C -1.033 175.553 176.600 -0.023 0.000 0.934 159 K CA -0.663 55.634 56.287 0.017 0.000 0.802 159 K CB 2.628 35.164 32.500 0.059 0.000 1.171 159 K HN 0.448 nan 8.250 nan 0.000 0.426 160 I N 1.421 121.900 120.570 -0.151 0.000 2.465 160 I HA 0.524 4.693 4.170 -0.001 0.000 0.291 160 I C 0.082 175.817 176.117 -0.636 0.000 1.014 160 I CA -0.575 60.524 61.300 -0.336 0.000 1.093 160 I CB 2.174 40.046 38.000 -0.213 0.000 1.267 160 I HN 0.815 nan 8.210 nan 0.000 0.431 161 G N 3.092 111.142 108.800 -1.250 0.000 2.687 161 G HA2 0.804 4.763 3.960 -0.001 0.000 0.291 161 G HA3 0.804 4.763 3.960 -0.001 0.000 0.291 161 G C -1.396 172.927 174.900 -0.962 0.000 1.420 161 G CA -0.403 43.909 45.100 -1.313 0.000 0.796 161 G HN 0.696 nan 8.290 nan 0.000 0.485 162 S N -1.649 114.038 115.700 -0.021 0.000 2.636 162 S HA 0.857 5.327 4.470 -0.001 0.000 0.266 162 S C -1.401 173.391 174.600 0.321 0.000 1.147 162 S CA -0.788 57.427 58.200 0.026 0.000 0.815 162 S CB 1.422 64.604 63.200 -0.029 0.000 1.119 162 S HN 2.039 nan 8.310 nan 0.000 0.470 163 F N -1.599 118.525 119.950 0.290 0.000 2.703 163 F HA 0.720 5.247 4.527 -0.001 0.000 0.308 163 F C -1.356 174.559 175.800 0.193 0.000 1.126 163 F CA -1.410 56.703 58.000 0.188 0.000 0.959 163 F CB 0.686 39.802 39.000 0.193 0.000 1.297 163 F HN 0.479 nan 8.300 nan 0.000 0.441 164 V N 2.237 122.328 119.914 0.294 0.000 2.583 164 V HA 0.318 4.438 4.120 -0.001 0.000 0.287 164 V C 0.829 177.081 176.094 0.262 0.000 1.051 164 V CA 0.118 62.555 62.300 0.227 0.000 1.010 164 V CB 1.206 33.082 31.823 0.087 0.000 0.988 164 V HN 0.965 nan 8.190 nan 0.000 0.478 165 V N 0.956 121.024 119.914 0.258 0.000 3.605 165 V HA 0.462 4.582 4.120 -0.001 0.000 0.284 165 V C 0.417 176.625 176.094 0.190 0.000 1.386 165 V CA 0.605 63.050 62.300 0.242 0.000 1.053 165 V CB 0.074 32.071 31.823 0.290 0.000 0.857 165 V HN 0.932 nan 8.190 nan 0.000 0.436 166 S N -0.291 115.523 115.700 0.190 0.000 2.578 166 S HA 0.741 5.211 4.470 -0.001 0.000 0.285 166 S C -1.394 173.345 174.600 0.232 0.000 1.126 166 S CA -0.680 57.652 58.200 0.220 0.000 0.878 166 S CB 1.489 64.787 63.200 0.163 0.000 1.091 166 S HN 0.289 nan 8.310 nan 0.000 0.450 167 I N 2.522 123.280 120.570 0.313 0.000 2.512 167 I HA 0.634 4.803 4.170 -0.001 0.000 0.287 167 I C 1.008 177.328 176.117 0.339 0.000 1.069 167 I CA 0.110 61.597 61.300 0.312 0.000 1.056 167 I CB 1.296 39.533 38.000 0.395 0.000 1.229 167 I HN 1.347 nan 8.210 nan 0.000 0.429 168 G N 5.677 114.639 108.800 0.270 0.000 2.574 168 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.286 168 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.286 168 G C 0.458 175.474 174.900 0.193 0.000 1.212 168 G CA 0.120 45.394 45.100 0.290 0.000 0.979 168 G HN 0.591 nan 8.290 nan 0.000 0.557 169 Q N 0.540 120.443 119.800 0.170 0.000 2.403 169 Q HA 0.139 4.478 4.340 -0.001 0.000 0.203 169 Q C 1.204 177.111 176.000 -0.154 0.000 0.932 169 Q CA 0.696 56.500 55.803 0.002 0.000 0.945 169 Q CB 0.396 29.135 28.738 0.000 0.000 1.045 169 Q HN 0.583 nan 8.270 nan 0.000 0.511 170 K N 2.507 122.753 120.400 -0.258 0.000 2.253 170 K HA 0.123 4.442 4.320 -0.001 0.000 0.277 170 K C -0.542 176.066 176.600 0.014 0.000 1.053 170 K CA -0.056 56.019 56.287 -0.354 0.000 0.892 170 K CB 0.566 32.559 32.500 -0.846 0.000 1.102 170 K HN 0.069 nan 8.250 nan 0.000 0.469 171 E N 2.062 122.278 120.200 0.027 0.000 2.277 171 E HA 0.220 4.570 4.350 -0.001 0.000 0.266 171 E C -0.755 175.947 176.600 0.170 0.000 0.901 171 E CA -1.149 55.344 56.400 0.154 0.000 0.782 171 E CB 1.676 31.427 29.700 0.085 0.000 1.228 171 E HN 0.095 nan 8.360 nan 0.000 0.424 172 V N 4.053 124.084 119.914 0.194 0.000 2.393 172 V HA -0.077 4.043 4.120 -0.001 0.000 0.257 172 V C 1.242 177.309 176.094 -0.045 0.000 1.040 172 V CA 0.227 62.569 62.300 0.070 0.000 1.097 172 V CB -0.332 31.499 31.823 0.014 0.000 1.101 172 V HN 0.696 nan 8.190 nan 0.000 0.479 173 E N 3.902 124.051 120.200 -0.084 0.000 2.114 173 E HA -0.233 4.117 4.350 -0.001 0.000 0.199 173 E C 1.967 178.497 176.600 -0.117 0.000 1.008 173 E CA 1.518 57.863 56.400 -0.093 0.000 0.810 173 E CB -0.030 29.608 29.700 -0.103 0.000 0.739 173 E HN 0.878 nan 8.360 nan 0.000 0.456 174 E N 0.644 120.697 120.200 -0.244 0.000 2.401 174 E HA -0.142 4.208 4.350 -0.001 0.000 0.199 174 E C 1.945 178.497 176.600 -0.080 0.000 1.023 174 E CA 0.576 56.848 56.400 -0.212 0.000 0.859 174 E CB -0.393 29.039 29.700 -0.447 0.000 0.780 174 E HN 0.359 nan 8.360 nan 0.000 0.523 175 L N 0.133 121.321 121.223 -0.057 0.000 2.607 175 L HA 0.145 4.485 4.340 -0.001 0.000 0.228 175 L C 2.122 179.108 176.870 0.193 0.000 1.123 175 L CA -0.227 54.668 54.840 0.091 0.000 0.890 175 L CB 0.000 42.094 42.059 0.058 0.000 1.103 175 L HN -0.124 nan 8.230 nan 0.000 0.468 176 K N 0.641 121.090 120.400 0.082 0.000 2.074 176 K HA -0.169 4.151 4.320 -0.001 0.000 0.209 176 K C 0.740 177.360 176.600 0.034 0.000 1.048 176 K CA 1.090 57.408 56.287 0.052 0.000 0.926 176 K CB -0.194 32.316 32.500 0.017 0.000 0.713 176 K HN 0.274 nan 8.250 nan 0.000 0.444 177 D N 1.499 121.932 120.400 0.054 0.000 2.336 177 D HA -0.017 4.622 4.640 -0.001 0.000 0.249 177 D C 0.044 176.299 176.300 -0.074 0.000 1.213 177 D CA 0.030 54.031 54.000 0.002 0.000 0.870 177 D CB 0.748 41.572 40.800 0.042 0.000 1.076 177 D HN -0.178 nan 8.370 nan 0.000 0.483 178 K N 2.107 122.279 120.400 -0.380 0.000 2.551 178 K HA 0.003 4.322 4.320 -0.001 0.000 0.204 178 K C 1.576 177.586 176.600 -0.982 0.000 1.033 178 K CA -0.011 55.623 56.287 -1.087 0.000 1.187 178 K CB -0.035 31.643 32.500 -1.369 0.000 0.900 178 K HN 0.409 nan 8.250 nan 0.000 0.499 179 S N 0.070 115.536 115.700 -0.390 0.000 2.469 179 S HA -0.185 4.284 4.470 -0.001 0.000 0.238 179 S C 1.872 176.431 174.600 -0.067 0.000 0.998 179 S CA 0.517 58.620 58.200 -0.163 0.000 0.957 179 S CB -0.676 62.515 63.200 -0.015 0.000 0.764 179 S HN 0.512 nan 8.310 nan 0.000 0.514 180 Y N -0.844 119.473 120.300 0.027 0.000 2.632 180 Y HA 0.343 4.892 4.550 -0.001 0.000 0.301 180 Y C 1.408 177.482 175.900 0.290 0.000 1.172 180 Y CA -0.684 57.508 58.100 0.153 0.000 1.328 180 Y CB -0.904 37.713 38.460 0.262 0.000 1.016 180 Y HN 0.117 nan 8.280 nan 0.000 0.529 181 F N 1.443 121.291 119.950 -0.169 0.000 2.293 181 F HA 0.048 4.575 4.527 -0.001 0.000 0.300 181 F C 2.254 178.072 175.800 0.031 0.000 1.086 181 F CA 0.288 58.255 58.000 -0.055 0.000 1.375 181 F CB -0.923 38.013 39.000 -0.106 0.000 1.045 181 F HN 0.300 nan 8.300 nan 0.000 0.516 182 A N -0.998 121.958 122.820 0.227 0.000 2.307 182 A HA 0.056 4.376 4.320 -0.001 0.000 0.218 182 A C 0.718 178.375 177.584 0.122 0.000 1.228 182 A CA 0.039 52.172 52.037 0.159 0.000 0.857 182 A CB -0.613 18.474 19.000 0.145 0.000 0.897 182 A HN 0.144 nan 8.150 nan 0.000 0.495 183 N N 0.329 119.110 118.700 0.134 0.000 2.626 183 N HA 0.280 5.020 4.740 -0.001 0.000 0.242 183 N C -2.458 173.059 175.510 0.012 0.000 1.005 183 N CA -1.738 51.356 53.050 0.073 0.000 0.905 183 N CB 1.631 40.167 38.487 0.083 0.000 1.128 183 N HN -0.120 nan 8.380 nan 0.000 0.512 184 P HA -0.129 nan 4.420 nan 0.000 0.216 184 P C 0.770 178.007 177.300 -0.106 0.000 1.153 184 P CA 1.384 64.450 63.100 -0.057 0.000 0.858 184 P CB 0.585 32.274 31.700 -0.019 0.000 0.789 185 E N -0.470 119.676 120.200 -0.090 0.000 2.077 185 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 185 E C 1.981 178.453 176.600 -0.214 0.000 0.989 185 E CA 1.132 57.460 56.400 -0.120 0.000 0.800 185 E CB -0.247 29.395 29.700 -0.095 0.000 0.746 185 E HN 0.252 nan 8.360 nan 0.000 0.452 186 K N 0.488 120.743 120.400 -0.243 0.000 2.002 186 K HA -0.138 4.182 4.320 -0.001 0.000 0.209 186 K C 2.236 178.456 176.600 -0.633 0.000 1.048 186 K CA 1.006 56.998 56.287 -0.492 0.000 0.930 186 K CB -0.191 32.127 32.500 -0.303 0.000 0.714 186 K HN 0.080 nan 8.250 nan 0.000 0.438 187 L N 0.708 121.740 121.223 -0.318 0.000 1.990 187 L HA -0.254 4.085 4.340 -0.001 0.000 0.213 187 L C 2.483 179.132 176.870 -0.368 0.000 1.072 187 L CA 0.865 55.484 54.840 -0.367 0.000 0.755 187 L CB -0.532 41.049 42.059 -0.795 0.000 0.889 187 L HN 0.203 nan 8.230 nan 0.000 0.432 188 L N -0.615 120.435 121.223 -0.288 0.000 2.079 188 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 188 L C 2.754 179.664 176.870 0.067 0.000 1.081 188 L CA 2.041 56.916 54.840 0.058 0.000 0.752 188 L CB -0.658 41.423 42.059 0.037 0.000 0.896 188 L HN 0.250 nan 8.230 nan 0.000 0.433 189 S N -1.649 113.951 115.700 -0.166 0.000 2.356 189 S HA -0.220 4.249 4.470 -0.001 0.000 0.223 189 S C 2.067 176.546 174.600 -0.202 0.000 1.032 189 S CA 1.200 59.261 58.200 -0.232 0.000 1.005 189 S CB -0.481 62.467 63.200 -0.421 0.000 0.867 189 S HN 0.546 nan 8.310 nan 0.000 0.449 190 Y N 1.523 121.672 120.300 -0.252 0.000 2.274 190 Y HA -0.057 4.493 4.550 -0.001 0.000 0.290 190 Y C 2.609 178.435 175.900 -0.123 0.000 1.145 190 Y CA 1.143 58.966 58.100 -0.462 0.000 1.203 190 Y CB -1.249 36.546 38.460 -1.108 0.000 0.984 190 Y HN 0.563 nan 8.280 nan 0.000 0.533 191 H N 0.535 119.783 119.070 0.296 0.000 2.326 191 H HA -0.106 4.449 4.556 -0.001 0.000 0.301 191 H C 1.534 176.972 175.328 0.185 0.000 1.081 191 H CA 1.766 58.058 56.048 0.407 0.000 1.334 191 H CB 0.222 30.327 29.762 0.572 0.000 1.385 191 H HN 0.436 nan 8.280 nan 0.000 0.504 192 E N 0.677 120.937 120.200 0.100 0.000 2.077 192 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 192 E C 2.377 178.930 176.600 -0.078 0.000 0.989 192 E CA 0.910 57.301 56.400 -0.014 0.000 0.800 192 E CB 0.126 29.849 29.700 0.040 0.000 0.746 192 E HN 0.496 nan 8.360 nan 0.000 0.452 193 K N 0.712 121.065 120.400 -0.078 0.000 2.057 193 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 193 K C 2.240 178.780 176.600 -0.100 0.000 1.049 193 K CA 1.103 57.323 56.287 -0.111 0.000 0.931 193 K CB -0.182 32.209 32.500 -0.183 0.000 0.714 193 K HN 0.041 nan 8.250 nan 0.000 0.440 194 A N 1.796 124.567 122.820 -0.082 0.000 1.978 194 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 194 A C 1.752 179.275 177.584 -0.102 0.000 1.170 194 A CA 1.482 53.485 52.037 -0.056 0.000 0.636 194 A CB -0.290 18.741 19.000 0.052 0.000 0.810 194 A HN 0.181 nan 8.150 nan 0.000 0.448 195 E N 0.424 120.527 120.200 -0.162 0.000 2.409 195 E HA -0.102 4.248 4.350 -0.001 0.000 0.198 195 E C 0.279 176.833 176.600 -0.077 0.000 1.024 195 E CA 0.752 57.067 56.400 -0.142 0.000 0.861 195 E CB -0.179 29.423 29.700 -0.162 0.000 0.788 195 E HN 0.615 nan 8.360 nan 0.000 0.521 196 D N -0.351 120.009 120.400 -0.067 0.000 2.398 196 D HA 0.026 4.666 4.640 -0.001 0.000 0.210 196 D C 0.218 176.496 176.300 -0.036 0.000 1.094 196 D CA 0.122 54.096 54.000 -0.043 0.000 0.839 196 D CB 0.577 41.353 40.800 -0.040 0.000 0.963 196 D HN -0.118 nan 8.370 nan 0.000 0.506 197 S N 0.213 115.885 115.700 -0.046 0.000 2.509 197 S HA 0.171 4.641 4.470 -0.001 0.000 0.297 197 S C 0.919 175.496 174.600 -0.039 0.000 1.118 197 S CA -0.520 57.656 58.200 -0.039 0.000 1.074 197 S CB 1.733 64.900 63.200 -0.054 0.000 1.038 197 S HN -0.087 nan 8.310 nan 0.000 0.498 198 E N 2.922 123.108 120.200 -0.024 0.000 2.511 198 E HA 0.090 4.440 4.350 -0.001 0.000 0.196 198 E C 0.359 176.941 176.600 -0.030 0.000 1.066 198 E CA 0.532 56.921 56.400 -0.018 0.000 0.871 198 E CB 0.036 29.739 29.700 0.004 0.000 0.863 198 E HN 0.572 nan 8.360 nan 0.000 0.520 199 L N -0.105 121.088 121.223 -0.050 0.000 3.229 199 L HA 0.280 4.619 4.340 -0.001 0.000 0.286 199 L C -0.008 176.812 176.870 -0.084 0.000 1.239 199 L CA -0.331 54.468 54.840 -0.068 0.000 1.035 199 L CB 0.405 42.414 42.059 -0.084 0.000 1.408 199 L HN -0.059 nan 8.230 nan 0.000 0.593 200 R N 1.461 121.919 120.500 -0.072 0.000 3.502 200 R HA -0.182 4.157 4.340 -0.001 0.000 0.266 200 R C 0.139 176.434 176.300 -0.008 0.000 1.077 200 R CA 0.783 56.854 56.100 -0.049 0.000 0.718 200 R CB -2.030 28.234 30.300 -0.059 0.000 1.120 200 R HN 0.540 nan 8.270 nan 0.000 0.457 201 I N -3.467 117.066 120.570 -0.063 0.000 2.440 201 I HA 0.299 4.468 4.170 -0.001 0.000 0.294 201 I C -1.585 174.514 176.117 -0.029 0.000 0.995 201 I CA -2.790 58.472 61.300 -0.063 0.000 1.306 201 I CB 1.271 39.116 38.000 -0.259 0.000 1.407 201 I HN -0.259 nan 8.210 nan 0.000 0.501 202 P HA -0.043 nan 4.420 nan 0.000 0.226 202 P C -0.471 176.536 177.300 -0.487 0.000 1.146 202 P CA 1.334 64.264 63.100 -0.282 0.000 0.773 202 P CB -0.126 31.215 31.700 -0.599 0.000 0.772 203 F N -1.910 117.970 119.950 -0.116 0.000 2.564 203 F HA 0.356 4.883 4.527 -0.001 0.000 0.368 203 F C -1.809 173.961 175.800 -0.050 0.000 1.127 203 F CA -2.540 55.422 58.000 -0.063 0.000 1.170 203 F CB 1.210 40.180 39.000 -0.049 0.000 1.397 203 F HN -0.162 nan 8.300 nan 0.000 0.493 204 P HA -0.203 nan 4.420 nan 0.000 0.218 204 P C 0.936 178.278 177.300 0.070 0.000 1.146 204 P CA 1.484 64.603 63.100 0.032 0.000 0.813 204 P CB 0.270 31.969 31.700 -0.002 0.000 0.778 205 E N -0.186 120.077 120.200 0.105 0.000 2.204 205 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 205 E C 1.441 178.118 176.600 0.128 0.000 0.989 205 E CA 1.001 57.464 56.400 0.105 0.000 0.824 205 E CB -0.759 29.008 29.700 0.111 0.000 0.756 205 E HN 0.322 nan 8.360 nan 0.000 0.477 206 K N 0.773 121.277 120.400 0.172 0.000 2.525 206 K HA -0.031 4.289 4.320 -0.001 0.000 0.192 206 K C 0.637 177.419 176.600 0.304 0.000 1.029 206 K CA 0.401 56.839 56.287 0.251 0.000 1.029 206 K CB 0.149 32.853 32.500 0.340 0.000 0.814 206 K HN 0.086 nan 8.250 nan 0.000 0.503 207 D N 1.937 122.438 120.400 0.167 0.000 2.108 207 D HA -0.196 4.444 4.640 -0.001 0.000 0.190 207 D C 1.751 178.164 176.300 0.189 0.000 0.995 207 D CA 1.281 55.367 54.000 0.143 0.000 0.834 207 D CB -0.039 40.806 40.800 0.075 0.000 0.967 207 D HN 0.097 nan 8.370 nan 0.000 0.446 208 E N 0.567 120.849 120.200 0.137 0.000 2.130 208 E HA -0.222 4.127 4.350 -0.001 0.000 0.196 208 E C 2.006 178.687 176.600 0.134 0.000 0.998 208 E CA 0.762 57.230 56.400 0.115 0.000 0.806 208 E CB -0.333 29.415 29.700 0.080 0.000 0.738 208 E HN 0.558 nan 8.360 nan 0.000 0.459 209 E N -0.344 119.949 120.200 0.155 0.000 2.038 209 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 209 E C 1.948 178.607 176.600 0.099 0.000 1.000 209 E CA 0.974 57.433 56.400 0.098 0.000 0.803 209 E CB -0.148 29.594 29.700 0.070 0.000 0.750 209 E HN 0.159 nan 8.360 nan 0.000 0.448 210 F N 1.195 121.197 119.950 0.087 0.000 2.146 210 F HA -0.072 4.455 4.527 -0.001 0.000 0.298 210 F C 2.382 178.268 175.800 0.144 0.000 1.096 210 F CA 1.231 59.315 58.000 0.140 0.000 1.275 210 F CB -0.215 38.854 39.000 0.115 0.000 1.008 210 F HN -0.062 nan 8.300 nan 0.000 0.480 211 K N -0.161 120.403 120.400 0.275 0.000 2.044 211 K HA -0.231 4.089 4.320 -0.001 0.000 0.210 211 K C 2.168 178.833 176.600 0.108 0.000 1.049 211 K CA 2.280 58.663 56.287 0.159 0.000 0.927 211 K CB -0.849 31.720 32.500 0.115 0.000 0.713 211 K HN 0.434 nan 8.250 nan 0.000 0.443 212 T N -0.798 113.818 114.554 0.104 0.000 2.643 212 T HA -0.263 4.087 4.350 -0.001 0.000 0.264 212 T C 1.960 176.699 174.700 0.065 0.000 1.045 212 T CA 1.349 63.489 62.100 0.068 0.000 1.155 212 T CB -0.886 68.018 68.868 0.061 0.000 0.863 212 T HN 0.290 nan 8.240 nan 0.000 0.420 213 Y N 2.537 122.823 120.300 -0.024 0.000 2.102 213 Y HA -0.169 4.380 4.550 -0.001 0.000 0.280 213 Y C 2.113 178.010 175.900 -0.005 0.000 1.178 213 Y CA 1.127 59.200 58.100 -0.046 0.000 1.146 213 Y CB -0.747 37.639 38.460 -0.124 0.000 0.968 213 Y HN 0.303 nan 8.280 nan 0.000 0.504 214 I N 0.125 120.581 120.570 -0.190 0.000 2.127 214 I HA -0.346 3.823 4.170 -0.001 0.000 0.241 214 I C 2.106 178.115 176.117 -0.180 0.000 1.075 214 I CA 1.775 62.931 61.300 -0.239 0.000 1.334 214 I CB -0.630 37.368 38.000 -0.003 0.000 1.040 214 I HN 0.186 nan 8.210 nan 0.000 0.405 215 D N 0.889 121.243 120.400 -0.076 0.000 2.133 215 D HA -0.211 4.429 4.640 -0.001 0.000 0.195 215 D C 2.092 178.348 176.300 -0.074 0.000 0.997 215 D CA 1.350 55.320 54.000 -0.050 0.000 0.840 215 D CB -0.319 40.474 40.800 -0.011 0.000 0.947 215 D HN 0.439 nan 8.370 nan 0.000 0.452 216 E N 0.035 120.179 120.200 -0.095 0.000 2.077 216 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 216 E C 2.252 178.779 176.600 -0.121 0.000 0.989 216 E CA 0.725 57.075 56.400 -0.084 0.000 0.800 216 E CB 0.064 29.729 29.700 -0.058 0.000 0.746 216 E HN 0.113 nan 8.360 nan 0.000 0.452 217 V N 1.518 121.296 119.914 -0.227 0.000 2.515 217 V HA -0.236 3.884 4.120 -0.001 0.000 0.250 217 V C 2.012 178.035 176.094 -0.119 0.000 1.058 217 V CA 1.605 63.780 62.300 -0.209 0.000 1.064 217 V CB -0.379 31.235 31.823 -0.350 0.000 0.675 217 V HN 0.190 nan 8.190 nan 0.000 0.461 218 K N -0.026 120.312 120.400 -0.104 0.000 2.057 218 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 218 K C 2.157 178.733 176.600 -0.040 0.000 1.050 218 K CA 1.475 57.728 56.287 -0.057 0.000 0.935 218 K CB -0.194 32.281 32.500 -0.042 0.000 0.715 218 K HN 0.539 nan 8.250 nan 0.000 0.439 219 E N 1.303 121.478 120.200 -0.041 0.000 2.065 219 E HA -0.229 4.121 4.350 -0.001 0.000 0.201 219 E C 1.196 177.782 176.600 -0.022 0.000 1.016 219 E CA 1.581 57.965 56.400 -0.026 0.000 0.818 219 E CB -0.127 29.558 29.700 -0.024 0.000 0.749 219 E HN 0.361 nan 8.360 nan 0.000 0.453 220 K N 0.548 120.931 120.400 -0.028 0.000 2.790 220 K HA 0.163 4.482 4.320 -0.001 0.000 0.229 220 K C 0.387 176.976 176.600 -0.018 0.000 1.040 220 K CA 0.442 56.717 56.287 -0.020 0.000 1.211 220 K CB -0.253 32.236 32.500 -0.019 0.000 1.002 220 K HN 0.124 nan 8.250 nan 0.000 0.479 221 G N 1.559 110.348 108.800 -0.018 0.000 2.290 221 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.270 221 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.270 221 G C -0.788 174.104 174.900 -0.013 0.000 0.891 221 G CA 0.165 45.257 45.100 -0.013 0.000 1.321 221 G HN 0.543 nan 8.290 nan 0.000 0.425 222 E N -0.693 119.494 120.200 -0.021 0.000 2.392 222 E HA 0.718 5.067 4.350 -0.001 0.000 0.269 222 E C 0.026 176.616 176.600 -0.016 0.000 0.924 222 E CA -0.202 56.187 56.400 -0.019 0.000 0.784 222 E CB 2.105 31.787 29.700 -0.030 0.000 1.292 222 E HN 0.687 nan 8.360 nan 0.000 0.447 223 S N 0.547 116.246 115.700 -0.003 0.000 2.566 223 S HA 0.801 5.271 4.470 -0.001 0.000 0.298 223 S C -0.468 174.143 174.600 0.018 0.000 1.083 223 S CA -0.799 57.407 58.200 0.010 0.000 0.978 223 S CB 1.126 64.340 63.200 0.023 0.000 1.073 223 S HN 0.356 nan 8.310 nan 0.000 0.491 224 L N 1.273 122.516 121.223 0.033 0.000 2.354 224 L HA 0.783 5.122 4.340 -0.001 0.000 0.264 224 L C 0.712 177.629 176.870 0.077 0.000 1.008 224 L CA -0.859 54.015 54.840 0.057 0.000 0.819 224 L CB 2.307 44.406 42.059 0.065 0.000 1.339 224 L HN 0.979 nan 8.230 nan 0.000 0.420 225 G N -0.197 108.656 108.800 0.089 0.000 2.753 225 G HA2 0.831 4.791 3.960 -0.001 0.000 0.285 225 G HA3 0.831 4.791 3.960 -0.001 0.000 0.285 225 G C -0.722 174.250 174.900 0.121 0.000 1.344 225 G CA -0.278 44.879 45.100 0.095 0.000 1.050 225 G HN 0.850 nan 8.290 nan 0.000 0.532 226 G N -2.741 106.137 108.800 0.131 0.000 2.550 226 G HA2 0.548 4.508 3.960 -0.001 0.000 0.293 226 G HA3 0.548 4.508 3.960 -0.001 0.000 0.293 226 G C -2.111 172.891 174.900 0.170 0.000 1.402 226 G CA -0.319 44.876 45.100 0.157 0.000 0.784 226 G HN 1.039 nan 8.290 nan 0.000 0.482 227 V N 0.618 120.640 119.914 0.180 0.000 2.638 227 V HA 0.758 4.877 4.120 -0.001 0.000 0.306 227 V C -0.789 175.436 176.094 0.218 0.000 1.052 227 V CA -0.633 61.749 62.300 0.137 0.000 0.885 227 V CB 1.012 32.883 31.823 0.081 0.000 0.999 227 V HN 0.919 nan 8.190 nan 0.000 0.424 228 F N 1.450 121.415 119.950 0.025 0.000 2.611 228 F HA 0.893 5.419 4.527 -0.001 0.000 0.324 228 F C -0.393 175.369 175.800 -0.064 0.000 1.061 228 F CA -1.173 56.818 58.000 -0.015 0.000 0.954 228 F CB 1.642 40.616 39.000 -0.043 0.000 1.301 228 F HN 0.425 nan 8.300 nan 0.000 0.482 229 E N 1.238 121.405 120.200 -0.055 0.000 2.210 229 E HA 0.571 4.921 4.350 -0.001 0.000 0.266 229 E C -1.661 174.814 176.600 -0.208 0.000 0.883 229 E CA -1.252 55.022 56.400 -0.210 0.000 0.761 229 E CB 3.064 32.660 29.700 -0.173 0.000 1.156 229 E HN 0.614 nan 8.360 nan 0.000 0.412 230 V N 4.436 124.286 119.914 -0.107 0.000 2.555 230 V HA 0.704 4.823 4.120 -0.001 0.000 0.302 230 V C -1.488 174.576 176.094 -0.050 0.000 1.038 230 V CA -0.510 61.733 62.300 -0.094 0.000 0.887 230 V CB 0.738 32.554 31.823 -0.011 0.000 0.991 230 V HN 0.633 nan 8.190 nan 0.000 0.434 231 F N 4.399 124.316 119.950 -0.054 0.000 2.611 231 F HA 1.011 5.538 4.527 -0.001 0.000 0.324 231 F C -0.369 175.419 175.800 -0.019 0.000 1.061 231 F CA -0.917 57.064 58.000 -0.032 0.000 0.954 231 F CB 1.738 40.763 39.000 0.041 0.000 1.301 231 F HN 0.717 nan 8.300 nan 0.000 0.482 232 A N 2.595 125.559 122.820 0.241 0.000 2.381 232 A HA 0.752 5.072 4.320 -0.001 0.000 0.299 232 A C -1.616 176.102 177.584 0.224 0.000 1.049 232 A CA -0.684 51.437 52.037 0.140 0.000 0.715 232 A CB 0.918 19.944 19.000 0.044 0.000 1.222 232 A HN 0.838 nan 8.150 nan 0.000 0.428 233 L N 1.877 123.236 121.223 0.226 0.000 2.331 233 L HA 0.512 4.852 4.340 -0.001 0.000 0.275 233 L C 0.203 177.141 176.870 0.114 0.000 1.022 233 L CA -0.950 53.993 54.840 0.172 0.000 0.812 233 L CB 1.063 43.232 42.059 0.184 0.000 1.257 233 L HN 0.832 nan 8.230 nan 0.000 0.435 234 N N -0.203 118.558 118.700 0.102 0.000 2.776 234 N HA -0.139 4.601 4.740 -0.001 0.000 0.250 234 N C -0.656 174.935 175.510 0.136 0.000 1.112 234 N CA 0.373 53.489 53.050 0.109 0.000 0.733 234 N CB -1.398 37.154 38.487 0.107 0.000 1.097 234 N HN 0.263 nan 8.380 nan 0.000 0.558 235 V N 2.127 122.110 119.914 0.114 0.000 2.488 235 V HA 0.296 4.416 4.120 -0.001 0.000 0.277 235 V C -1.224 174.946 176.094 0.127 0.000 1.046 235 V CA -0.915 61.455 62.300 0.117 0.000 0.986 235 V CB 1.302 33.172 31.823 0.078 0.000 0.989 235 V HN 0.055 nan 8.190 nan 0.000 0.475 236 P HA 0.346 nan 4.420 nan 0.000 0.274 236 P C -2.855 174.522 177.300 0.130 0.000 1.246 236 P CA -1.946 61.236 63.100 0.136 0.000 0.795 236 P CB 0.372 32.172 31.700 0.166 0.000 1.006 237 P HA 0.213 nan 4.420 nan 0.000 0.274 237 P C 0.836 178.235 177.300 0.165 0.000 1.231 237 P CA 0.776 63.922 63.100 0.077 0.000 0.790 237 P CB 0.139 31.845 31.700 0.009 0.000 0.951 238 G N -0.082 108.774 108.800 0.094 0.000 2.201 238 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.212 238 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.212 238 G C -0.387 174.513 174.900 -0.000 0.000 0.994 238 G CA -0.534 44.617 45.100 0.084 0.000 0.644 238 G HN 0.409 nan 8.290 nan 0.000 0.508 239 L N 1.543 122.768 121.223 0.004 0.000 2.380 239 L HA 0.639 4.979 4.340 -0.001 0.000 0.273 239 L C 1.292 178.150 176.870 -0.020 0.000 1.138 239 L CA 1.421 56.243 54.840 -0.029 0.000 0.832 239 L CB 0.755 42.805 42.059 -0.016 0.000 1.124 239 L HN 1.588 nan 8.230 nan 0.000 0.454 240 G N 2.035 110.815 108.800 -0.034 0.000 2.795 240 G HA2 0.060 4.020 3.960 -0.001 0.000 0.664 240 G HA3 0.060 4.020 3.960 -0.001 0.000 0.664 240 G C -0.623 174.272 174.900 -0.009 0.000 1.381 240 G CA -0.225 44.859 45.100 -0.027 0.000 0.853 240 G HN 0.865 nan 8.290 nan 0.000 0.545 241 S N -1.567 114.131 115.700 -0.003 0.000 2.579 241 S HA 0.658 5.127 4.470 -0.001 0.000 0.272 241 S C 0.746 175.380 174.600 0.057 0.000 1.141 241 S CA 0.491 58.714 58.200 0.039 0.000 0.843 241 S CB 1.193 64.380 63.200 -0.023 0.000 1.122 241 S HN 1.818 nan 8.310 nan 0.000 0.468 242 H N 3.136 122.194 119.070 -0.020 0.000 2.575 242 H HA 0.214 4.769 4.556 -0.001 0.000 0.267 242 H C 1.686 177.017 175.328 0.005 0.000 0.966 242 H CA 0.801 56.846 56.048 -0.004 0.000 1.165 242 H CB -0.522 29.239 29.762 -0.002 0.000 1.433 242 H HN 0.667 nan 8.280 nan 0.000 0.544 243 I N -1.187 119.006 120.570 -0.629 0.000 2.493 243 I HA 0.017 4.187 4.170 -0.001 0.000 0.254 243 I C 0.212 176.218 176.117 -0.184 0.000 1.160 243 I CA 0.806 61.817 61.300 -0.481 0.000 1.445 243 I CB 0.096 37.871 38.000 -0.375 0.000 1.086 243 I HN 0.044 nan 8.210 nan 0.000 0.433 244 Q N 0.537 120.263 119.800 -0.123 0.000 2.345 244 Q HA 0.169 4.509 4.340 -0.001 0.000 0.275 244 Q C 0.201 176.169 176.000 -0.053 0.000 1.063 244 Q CA -0.877 54.900 55.803 -0.045 0.000 0.819 244 Q CB 1.106 29.788 28.738 -0.093 0.000 1.356 244 Q HN 0.365 nan 8.270 nan 0.000 0.418 245 W N 3.650 124.931 121.300 -0.032 0.000 2.305 245 W HA -0.191 4.469 4.660 0.001 0.000 0.308 245 W C 0.409 176.920 176.519 -0.014 0.000 1.226 245 W CA 2.228 59.562 57.345 -0.018 0.000 1.253 245 W CB -0.677 28.775 29.460 -0.014 0.000 1.146 245 W HN 0.804 nan 8.180 nan 0.000 0.507 246 D N 0.148 119.729 120.400 -1.366 0.000 2.349 246 D HA -0.096 4.543 4.640 -0.001 0.000 0.224 246 D C 1.733 177.712 176.300 -0.534 0.000 1.029 246 D CA 0.397 53.663 54.000 -1.222 0.000 0.879 246 D CB -0.538 39.317 40.800 -1.575 0.000 0.906 246 D HN 0.193 nan 8.370 nan 0.000 0.528 247 R N 0.208 120.498 120.500 -0.349 0.000 2.265 247 R HA 0.181 4.520 4.340 -0.001 0.000 0.194 247 R C 0.540 176.769 176.300 -0.117 0.000 0.931 247 R CA -0.242 55.740 56.100 -0.197 0.000 1.032 247 R CB 0.329 30.536 30.300 -0.156 0.000 0.980 247 R HN 0.149 nan 8.270 nan 0.000 0.497 248 R N 1.291 121.735 120.500 -0.093 0.000 2.484 248 R HA -0.018 4.322 4.340 -0.001 0.000 0.293 248 R C 1.348 177.631 176.300 -0.028 0.000 1.023 248 R CA -0.198 55.887 56.100 -0.026 0.000 1.037 248 R CB 0.406 30.718 30.300 0.019 0.000 0.951 248 R HN -0.030 nan 8.270 nan 0.000 0.418 249 I N 3.453 124.014 120.570 -0.014 0.000 2.208 249 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 249 I C 1.262 177.375 176.117 -0.007 0.000 1.097 249 I CA 2.037 63.329 61.300 -0.013 0.000 1.363 249 I CB -0.237 37.759 38.000 -0.006 0.000 1.051 249 I HN 0.727 nan 8.210 nan 0.000 0.413 250 D N -0.620 119.782 120.400 0.003 0.000 2.117 250 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 250 D C 2.252 178.559 176.300 0.012 0.000 0.987 250 D CA 1.250 55.253 54.000 0.005 0.000 0.829 250 D CB -1.227 39.578 40.800 0.010 0.000 0.961 250 D HN 0.379 nan 8.370 nan 0.000 0.460 251 G N 0.141 108.954 108.800 0.020 0.000 2.418 251 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 251 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 251 G C 1.751 176.659 174.900 0.013 0.000 1.158 251 G CA 0.424 45.545 45.100 0.036 0.000 0.771 251 G HN 0.158 nan 8.290 nan 0.000 0.545 252 R N -0.250 120.241 120.500 -0.014 0.000 2.092 252 R HA 0.077 4.417 4.340 -0.001 0.000 0.231 252 R C 2.563 178.864 176.300 0.003 0.000 1.119 252 R CA 0.940 57.029 56.100 -0.018 0.000 0.970 252 R CB -0.348 29.933 30.300 -0.032 0.000 0.864 252 R HN 0.386 nan 8.270 nan 0.000 0.440 253 I N 0.499 121.071 120.570 0.003 0.000 2.252 253 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 253 I C 2.608 178.732 176.117 0.011 0.000 1.102 253 I CA 1.096 62.399 61.300 0.005 0.000 1.385 253 I CB -0.405 37.591 38.000 -0.006 0.000 1.064 253 I HN 0.169 nan 8.210 nan 0.000 0.414 254 A N 0.138 122.966 122.820 0.014 0.000 1.908 254 A HA -0.312 4.008 4.320 -0.001 0.000 0.218 254 A C 2.311 179.916 177.584 0.034 0.000 1.181 254 A CA 2.091 54.142 52.037 0.023 0.000 0.627 254 A CB -0.736 18.284 19.000 0.033 0.000 0.818 254 A HN 0.533 nan 8.150 nan 0.000 0.445 255 Q N -0.377 119.446 119.800 0.038 0.000 2.079 255 Q HA 0.101 4.441 4.340 -0.001 0.000 0.200 255 Q C 1.366 177.393 176.000 0.045 0.000 0.974 255 Q CA 0.716 56.545 55.803 0.043 0.000 0.840 255 Q CB -0.360 28.401 28.738 0.040 0.000 0.898 255 Q HN 0.655 nan 8.270 nan 0.000 0.430 260 I N 3.205 123.821 120.570 0.078 0.000 2.529 260 I HA 0.344 4.514 4.170 -0.001 0.000 0.284 260 I C 0.720 176.886 176.117 0.082 0.000 1.082 260 I CA -0.332 61.019 61.300 0.086 0.000 1.406 260 I CB 0.814 38.881 38.000 0.112 0.000 1.405 260 I HN 0.252 nan 8.210 nan 0.000 0.548 261 Q N 5.349 125.194 119.800 0.076 0.000 2.333 261 Q HA 0.115 4.455 4.340 -0.001 0.000 0.299 261 Q C 0.685 176.734 176.000 0.082 0.000 1.067 261 Q CA 1.139 56.985 55.803 0.071 0.000 0.943 261 Q CB 0.527 29.304 28.738 0.066 0.000 1.233 261 Q HN 0.809 nan 8.270 nan 0.000 0.401 262 A N 3.049 125.912 122.820 0.073 0.000 3.601 262 A HA -0.175 4.145 4.320 -0.001 0.000 0.266 262 A C 0.125 177.756 177.584 0.079 0.000 1.077 262 A CA 0.849 52.931 52.037 0.075 0.000 1.228 262 A CB -2.063 16.988 19.000 0.086 0.000 1.099 262 A HN 0.580 nan 8.150 nan 0.000 0.916 263 I N 0.626 121.246 120.570 0.083 0.000 2.452 263 I HA 0.237 4.407 4.170 -0.001 0.000 0.287 263 I C 1.031 177.178 176.117 0.050 0.000 1.079 263 I CA 0.416 61.761 61.300 0.074 0.000 1.387 263 I CB 0.972 39.020 38.000 0.080 0.000 1.404 263 I HN 0.167 nan 8.210 nan 0.000 0.522 264 K N 4.268 124.690 120.400 0.037 0.000 2.402 264 K HA 0.357 4.677 4.320 -0.001 0.000 0.204 264 K C 0.519 177.132 176.600 0.022 0.000 1.056 264 K CA 0.034 56.338 56.287 0.028 0.000 1.069 264 K CB 1.664 34.177 32.500 0.021 0.000 0.888 264 K HN 0.747 nan 8.250 nan 0.000 0.546 265 G N 0.789 109.598 108.800 0.015 0.000 2.759 265 G HA2 0.504 4.463 3.960 -0.001 0.000 0.297 265 G HA3 0.504 4.463 3.960 -0.001 0.000 0.297 265 G C -1.364 173.545 174.900 0.014 0.000 1.434 265 G CA -0.575 44.541 45.100 0.026 0.000 0.980 265 G HN -0.058 nan 8.290 nan 0.000 0.531 266 V N -1.513 118.439 119.914 0.063 0.000 2.851 266 V HA 0.881 5.001 4.120 -0.001 0.000 0.307 266 V C -0.920 175.217 176.094 0.071 0.000 1.129 266 V CA -1.069 61.243 62.300 0.019 0.000 0.932 266 V CB 1.735 33.557 31.823 -0.000 0.000 1.024 266 V HN 0.793 nan 8.190 nan 0.000 0.426 267 E N 4.052 124.272 120.200 0.033 0.000 2.317 267 E HA 0.639 4.989 4.350 -0.001 0.000 0.270 267 E C -1.516 175.074 176.600 -0.017 0.000 0.885 267 E CA -0.989 55.436 56.400 0.042 0.000 0.760 267 E CB 2.730 32.497 29.700 0.111 0.000 1.227 267 E HN 0.640 nan 8.360 nan 0.000 0.434 268 I N 2.838 123.393 120.570 -0.024 0.000 2.354 268 I HA 0.349 4.519 4.170 -0.001 0.000 0.286 268 I C 0.949 177.043 176.117 -0.037 0.000 1.007 268 I CA 0.402 61.673 61.300 -0.048 0.000 1.167 268 I CB -0.008 37.972 38.000 -0.033 0.000 1.320 268 I HN 0.847 nan 8.210 nan 0.000 0.458 269 G N 5.974 114.714 108.800 -0.101 0.000 2.528 269 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.262 269 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.262 269 G C 0.712 175.739 174.900 0.213 0.000 1.200 269 G CA 0.075 45.160 45.100 -0.024 0.000 0.951 269 G HN 0.437 nan 8.290 nan 0.000 0.566 270 L N 2.093 123.478 121.223 0.270 0.000 2.043 270 L HA 0.258 4.598 4.340 -0.001 0.000 0.212 270 L C 2.747 179.706 176.870 0.148 0.000 1.075 270 L CA 3.610 58.581 54.840 0.218 0.000 0.752 270 L CB -1.175 40.950 42.059 0.110 0.000 0.891 270 L HN 2.582 nan 8.230 nan 0.000 0.432 271 G N -1.810 107.036 108.800 0.077 0.000 2.536 271 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.280 271 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.280 271 G C 0.807 175.697 174.900 -0.017 0.000 1.152 271 G CA 0.329 45.448 45.100 0.031 0.000 0.970 271 G HN 0.192 nan 8.290 nan 0.000 0.549 272 F N 1.627 121.583 119.950 0.011 0.000 2.250 272 F HA 0.064 4.591 4.527 -0.001 0.000 0.301 272 F C 2.614 178.408 175.800 -0.011 0.000 1.077 272 F CA 2.075 60.074 58.000 -0.002 0.000 1.348 272 F CB -0.226 38.773 39.000 -0.001 0.000 1.040 272 F HN 0.529 nan 8.300 nan 0.000 0.509 273 E N 0.782 121.079 120.200 0.163 0.000 2.106 273 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 273 E C 2.139 178.748 176.600 0.016 0.000 0.984 273 E CA 1.285 57.730 56.400 0.074 0.000 0.806 273 E CB -0.424 29.312 29.700 0.061 0.000 0.750 273 E HN 0.228 nan 8.360 nan 0.000 0.458 274 A N 0.670 123.494 122.820 0.007 0.000 1.969 274 A HA 0.027 4.347 4.320 -0.001 0.000 0.218 274 A C 2.376 179.922 177.584 -0.065 0.000 1.169 274 A CA 1.713 53.730 52.037 -0.033 0.000 0.635 274 A CB -0.815 18.168 19.000 -0.027 0.000 0.810 274 A HN 0.364 nan 8.150 nan 0.000 0.445 275 A N -0.387 122.396 122.820 -0.061 0.000 2.121 275 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 275 A C 2.033 179.573 177.584 -0.073 0.000 1.154 275 A CA 1.206 53.199 52.037 -0.073 0.000 0.679 275 A CB -0.306 18.645 19.000 -0.082 0.000 0.795 275 A HN 0.548 nan 8.150 nan 0.000 0.458 276 R N -0.941 119.517 120.500 -0.070 0.000 2.334 276 R HA 0.207 4.546 4.340 -0.001 0.000 0.216 276 R C 0.261 176.434 176.300 -0.212 0.000 0.905 276 R CA -0.042 55.992 56.100 -0.111 0.000 1.064 276 R CB 0.343 30.607 30.300 -0.059 0.000 1.046 276 R HN 0.356 nan 8.270 nan 0.000 0.508 277 R N -0.193 120.187 120.500 -0.200 0.000 2.856 277 R HA 0.347 4.686 4.340 -0.001 0.000 0.258 277 R C -0.686 175.448 176.300 -0.276 0.000 1.066 277 R CA -0.823 55.125 56.100 -0.253 0.000 1.045 277 R CB 1.021 31.255 30.300 -0.110 0.000 1.178 277 R HN -0.115 nan 8.270 nan 0.000 0.499 278 F N -0.347 119.575 119.950 -0.047 0.000 2.389 278 F HA 0.135 4.661 4.527 -0.001 0.000 0.337 278 F C 1.877 177.611 175.800 -0.109 0.000 1.112 278 F CA 0.093 58.062 58.000 -0.052 0.000 1.192 278 F CB 0.885 39.868 39.000 -0.028 0.000 1.185 278 F HN 0.745 nan 8.300 nan 0.000 0.552 279 G N 0.626 109.477 108.800 0.085 0.000 2.556 279 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.220 279 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.220 279 G C 1.706 176.490 174.900 -0.193 0.000 1.156 279 G CA 1.305 46.297 45.100 -0.181 0.000 0.766 279 G HN 0.689 nan 8.290 nan 0.000 0.583 280 S N 0.796 116.530 115.700 0.057 0.000 2.419 280 S HA -0.164 4.306 4.470 -0.001 0.000 0.233 280 S C 2.068 176.701 174.600 0.056 0.000 1.016 280 S CA 1.625 59.878 58.200 0.088 0.000 0.974 280 S CB -0.343 62.900 63.200 0.072 0.000 0.786 280 S HN 0.759 nan 8.310 nan 0.000 0.492 281 Q N 0.245 120.075 119.800 0.050 0.000 2.280 281 Q HA 0.329 4.669 4.340 -0.001 0.000 0.202 281 Q C 0.924 176.923 176.000 -0.003 0.000 0.903 281 Q CA 0.126 55.955 55.803 0.044 0.000 0.948 281 Q CB 0.189 28.977 28.738 0.083 0.000 1.058 281 Q HN 0.483 nan 8.270 nan 0.000 0.493 282 V N -0.554 119.317 119.914 -0.071 0.000 3.159 282 V HA 0.071 4.190 4.120 -0.001 0.000 0.234 282 V C 0.525 176.595 176.094 -0.041 0.000 1.313 282 V CA -0.005 62.236 62.300 -0.098 0.000 1.271 282 V CB 0.173 31.875 31.823 -0.201 0.000 1.053 282 V HN 0.433 nan 8.190 nan 0.000 0.476 283 H N 2.554 121.658 119.070 0.057 0.000 2.897 283 H HA 0.171 4.726 4.556 -0.001 0.000 0.347 283 H C -0.649 174.718 175.328 0.064 0.000 1.068 283 H CA 0.319 56.398 56.048 0.053 0.000 1.426 283 H CB 0.212 30.002 29.762 0.047 0.000 1.410 283 H HN 0.328 nan 8.280 nan 0.000 0.597 284 D N 3.528 124.049 120.400 0.201 0.000 2.412 284 D HA 0.100 4.740 4.640 -0.001 0.000 0.224 284 D C 0.300 176.677 176.300 0.128 0.000 1.093 284 D CA -0.369 53.721 54.000 0.149 0.000 0.850 284 D CB 0.832 41.703 40.800 0.118 0.000 1.046 284 D HN 0.478 nan 8.370 nan 0.000 0.507 285 E N 1.382 121.685 120.200 0.172 0.000 2.413 285 E HA 0.100 4.450 4.350 -0.001 0.000 0.263 285 E C 0.330 176.988 176.600 0.096 0.000 1.015 285 E CA 0.124 56.631 56.400 0.180 0.000 0.916 285 E CB 1.227 31.081 29.700 0.256 0.000 0.947 285 E HN 0.372 nan 8.360 nan 0.000 0.440 286 I N 2.243 122.821 120.570 0.014 0.000 2.371 286 I HA 0.244 4.414 4.170 -0.001 0.000 0.290 286 I C 0.766 176.760 176.117 -0.204 0.000 1.028 286 I CA -0.080 61.153 61.300 -0.113 0.000 1.345 286 I CB 1.091 39.080 38.000 -0.018 0.000 1.407 286 I HN 0.452 nan 8.210 nan 0.000 0.501 287 G N 4.868 113.255 108.800 -0.689 0.000 2.498 287 G HA2 0.550 4.510 3.960 -0.001 0.000 0.312 287 G HA3 0.550 4.510 3.960 -0.001 0.000 0.312 287 G C -2.324 172.153 174.900 -0.705 0.000 1.230 287 G CA -0.473 44.110 45.100 -0.862 0.000 0.968 287 G HN 0.639 nan 8.290 nan 0.000 0.481 288 W N 0.442 121.508 121.300 -0.390 0.000 3.032 288 W HA 0.704 5.364 4.660 -0.001 0.000 0.335 288 W C -0.496 176.076 176.519 0.088 0.000 1.154 288 W CA -0.337 56.882 57.345 -0.210 0.000 1.204 288 W CB 2.416 31.601 29.460 -0.458 0.000 1.416 288 W HN 0.653 nan 8.180 nan 0.000 0.521 289 S N 2.236 117.333 115.700 -1.005 0.000 2.607 289 S HA 0.171 4.641 4.470 -0.001 0.000 0.273 289 S C 0.447 174.068 174.600 -1.633 0.000 1.148 289 S CA -0.825 56.826 58.200 -0.914 0.000 0.833 289 S CB 2.107 65.103 63.200 -0.339 0.000 1.130 289 S HN 0.675 nan 8.310 nan 0.000 0.470 290 E N 1.177 120.847 120.200 -0.883 0.000 2.021 290 E HA -0.075 4.275 4.350 -0.001 0.000 0.200 290 E C 1.113 177.457 176.600 -0.427 0.000 1.015 290 E CA 1.073 57.160 56.400 -0.522 0.000 0.824 290 E CB -0.284 29.313 29.700 -0.172 0.000 0.762 290 E HN 0.639 nan 8.360 nan 0.000 0.454 291 G N 0.194 108.796 108.800 -0.330 0.000 2.444 291 G HA2 0.167 4.126 3.960 -0.001 0.000 0.268 291 G HA3 0.167 4.126 3.960 -0.001 0.000 0.268 291 G C -0.582 174.149 174.900 -0.283 0.000 1.203 291 G CA -0.525 44.429 45.100 -0.243 0.000 0.835 291 G HN 0.127 nan 8.290 nan 0.000 0.543 292 K N 0.187 120.468 120.400 -0.198 0.000 3.156 292 K HA -0.164 4.155 4.320 -0.001 0.000 0.266 292 K C 1.129 177.616 176.600 -0.188 0.000 0.966 292 K CA 0.172 56.365 56.287 -0.157 0.000 0.719 292 K CB -1.505 30.909 32.500 -0.145 0.000 1.333 292 K HN 0.951 nan 8.250 nan 0.000 0.468 293 G N 0.344 108.964 108.800 -0.300 0.000 2.341 293 G HA2 0.037 3.997 3.960 -0.001 0.000 0.231 293 G HA3 0.037 3.997 3.960 -0.001 0.000 0.231 293 G C -0.282 174.560 174.900 -0.096 0.000 1.206 293 G CA 0.147 44.924 45.100 -0.539 0.000 0.865 293 G HN 0.340 nan 8.290 nan 0.000 0.515 294 Y N -1.231 119.022 120.300 -0.078 0.000 2.600 294 Y HA -0.067 4.483 4.550 -0.001 0.000 0.035 294 Y C 0.451 176.422 175.900 0.118 0.000 1.792 294 Y CA 1.341 59.506 58.100 0.109 0.000 1.349 294 Y CB -1.767 36.804 38.460 0.186 0.000 1.999 294 Y HN 1.018 nan 8.280 nan 0.000 0.269 295 F N 0.539 120.537 119.950 0.081 0.000 2.745 295 F HA 0.945 5.472 4.527 -0.001 0.000 0.316 295 F C -0.991 174.758 175.800 -0.084 0.000 1.155 295 F CA -1.718 56.268 58.000 -0.023 0.000 0.937 295 F CB 1.446 40.394 39.000 -0.088 0.000 1.361 295 F HN 0.097 nan 8.300 nan 0.000 0.472 296 R N 0.042 120.573 120.500 0.051 0.000 2.664 296 R HA 0.315 4.655 4.340 -0.001 0.000 0.286 296 R C -0.302 176.007 176.300 0.014 0.000 0.967 296 R CA -0.780 55.275 56.100 -0.075 0.000 0.933 296 R CB 1.088 31.413 30.300 0.041 0.000 1.146 296 R HN 0.969 nan 8.270 nan 0.000 0.468 297 H N -0.890 118.256 119.070 0.128 0.000 2.535 297 H HA 0.065 4.620 4.556 -0.001 0.000 0.273 297 H C 0.342 175.751 175.328 0.135 0.000 0.983 297 H CA 0.686 56.834 56.048 0.166 0.000 1.238 297 H CB 0.509 30.336 29.762 0.109 0.000 1.412 297 H HN 0.607 nan 8.280 nan 0.000 0.562 298 S N -0.773 115.051 115.700 0.207 0.000 2.638 298 S HA 0.297 4.767 4.470 -0.001 0.000 0.274 298 S C -0.724 173.962 174.600 0.144 0.000 1.157 298 S CA -1.192 57.104 58.200 0.159 0.000 0.826 298 S CB 2.000 65.282 63.200 0.136 0.000 1.139 298 S HN 0.162 nan 8.310 nan 0.000 0.474 299 N N -0.201 118.590 118.700 0.152 0.000 2.642 299 N HA 0.351 5.090 4.740 -0.001 0.000 0.308 299 N C -0.221 175.418 175.510 0.215 0.000 1.914 299 N CA -0.400 52.749 53.050 0.165 0.000 0.893 299 N CB -0.522 38.068 38.487 0.172 0.000 1.322 299 N HN 0.673 nan 8.380 nan 0.000 0.490 300 N N -0.391 118.411 118.700 0.171 0.000 2.331 300 N HA -0.045 4.695 4.740 -0.001 0.000 0.180 300 N C 0.815 176.416 175.510 0.152 0.000 1.019 300 N CA 0.575 53.731 53.050 0.177 0.000 0.881 300 N CB 0.237 38.782 38.487 0.096 0.000 0.972 300 N HN 0.181 nan 8.380 nan 0.000 0.435 301 L N -0.188 121.102 121.223 0.111 0.000 2.376 301 L HA 0.111 4.451 4.340 -0.001 0.000 0.219 301 L C 1.562 178.454 176.870 0.037 0.000 1.133 301 L CA 1.036 55.919 54.840 0.072 0.000 0.816 301 L CB -1.193 40.908 42.059 0.070 0.000 0.933 301 L HN 0.346 nan 8.230 nan 0.000 0.449 302 G N -1.399 107.417 108.800 0.026 0.000 2.136 302 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.242 302 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.242 302 G C 1.053 175.933 174.900 -0.033 0.000 0.989 302 G CA 0.247 45.308 45.100 -0.064 0.000 0.682 302 G HN 0.941 nan 8.290 nan 0.000 0.522 303 G N -2.052 106.755 108.800 0.012 0.000 2.157 303 G HA2 0.255 4.215 3.960 -0.001 0.000 0.239 303 G HA3 0.255 4.215 3.960 -0.001 0.000 0.239 303 G C 0.671 175.584 174.900 0.020 0.000 0.982 303 G CA 1.476 46.590 45.100 0.023 0.000 0.650 303 G HN 2.788 nan 8.290 nan 0.000 0.527 304 T N -1.908 112.655 114.554 0.015 0.000 2.909 304 T HA 0.725 5.075 4.350 -0.001 0.000 0.299 304 T C -0.976 173.733 174.700 0.016 0.000 1.073 304 T CA 0.199 62.306 62.100 0.013 0.000 0.999 304 T CB 2.536 71.409 68.868 0.007 0.000 1.098 304 T HN 1.171 nan 8.240 nan 0.000 0.477 305 E N 0.982 121.188 120.200 0.010 0.000 2.311 305 E HA 0.541 4.890 4.350 -0.001 0.000 0.281 305 E C 0.543 177.143 176.600 0.000 0.000 0.905 305 E CA -1.130 55.275 56.400 0.008 0.000 0.778 305 E CB 0.970 30.670 29.700 -0.000 0.000 1.240 305 E HN 1.434 nan 8.360 nan 0.000 0.410 306 G N 2.023 110.830 108.800 0.012 0.000 2.168 306 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.257 306 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.257 306 G C 0.997 175.930 174.900 0.055 0.000 0.997 306 G CA 0.576 45.690 45.100 0.023 0.000 0.708 306 G HN 1.904 nan 8.290 nan 0.000 0.520 307 G N -1.689 107.136 108.800 0.042 0.000 2.175 307 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.244 307 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.244 307 G C 0.204 175.124 174.900 0.034 0.000 0.982 307 G CA 0.408 45.535 45.100 0.045 0.000 0.641 307 G HN 1.388 nan 8.290 nan 0.000 0.527 308 I N 1.589 122.173 120.570 0.024 0.000 2.569 308 I HA 0.432 4.602 4.170 -0.001 0.000 0.296 308 I C 0.900 177.022 176.117 0.008 0.000 1.028 308 I CA -0.653 60.655 61.300 0.014 0.000 1.082 308 I CB 2.115 40.118 38.000 0.005 0.000 1.264 308 I HN 0.204 nan 8.210 nan 0.000 0.429 309 T N 0.437 114.998 114.554 0.013 0.000 2.930 309 T HA 0.086 4.436 4.350 -0.001 0.000 0.306 309 T C 0.531 175.243 174.700 0.020 0.000 1.045 309 T CA -0.566 61.546 62.100 0.021 0.000 1.134 309 T CB 0.495 69.381 68.868 0.031 0.000 0.961 309 T HN 0.753 nan 8.240 nan 0.000 0.545 310 N N 0.824 119.537 118.700 0.022 0.000 2.203 310 N HA 0.371 5.110 4.740 -0.001 0.000 0.207 310 N C 0.798 176.329 175.510 0.035 0.000 1.130 310 N CA 0.028 53.088 53.050 0.016 0.000 0.861 310 N CB 0.063 38.556 38.487 0.010 0.000 1.005 310 N HN 1.293 nan 8.380 nan 0.000 0.507 314 I N 1.588 122.200 120.570 0.069 0.000 2.371 314 I HA 0.434 4.603 4.170 -0.001 0.000 0.290 314 I C -0.333 175.789 176.117 0.008 0.000 1.028 314 I CA -0.596 60.719 61.300 0.024 0.000 1.345 314 I CB 1.041 39.057 38.000 0.027 0.000 1.407 314 I HN 0.000 nan 8.210 nan 0.000 0.501 315 V N 7.381 127.230 119.914 -0.107 0.000 2.577 315 V HA 0.430 4.550 4.120 -0.001 0.000 0.303 315 V C -0.266 175.684 176.094 -0.239 0.000 1.042 315 V CA -0.637 61.527 62.300 -0.226 0.000 0.872 315 V CB 2.178 33.625 31.823 -0.627 0.000 0.998 315 V HN 0.399 nan 8.190 nan 0.000 0.423 316 V N 5.122 124.930 119.914 -0.178 0.000 2.540 316 V HA 0.591 4.711 4.120 -0.001 0.000 0.302 316 V C -0.218 175.766 176.094 -0.183 0.000 1.035 316 V CA -0.902 61.305 62.300 -0.154 0.000 0.873 316 V CB 2.082 33.837 31.823 -0.113 0.000 0.992 316 V HN 0.837 nan 8.190 nan 0.000 0.428 317 R N 2.957 123.367 120.500 -0.150 0.000 2.338 317 R HA 0.776 5.116 4.340 -0.001 0.000 0.317 317 R C -1.388 174.765 176.300 -0.244 0.000 0.968 317 R CA -0.614 55.393 56.100 -0.155 0.000 0.849 317 R CB 2.062 32.360 30.300 -0.004 0.000 1.128 317 R HN 0.518 nan 8.270 nan 0.000 0.448 318 V N 1.983 121.594 119.914 -0.505 0.000 2.540 318 V HA 0.647 4.766 4.120 -0.001 0.000 0.302 318 V C 0.044 175.887 176.094 -0.420 0.000 1.035 318 V CA -0.804 61.154 62.300 -0.569 0.000 0.873 318 V CB 1.619 32.823 31.823 -1.031 0.000 0.992 318 V HN 0.959 nan 8.190 nan 0.000 0.428 322 P HA 0.185 nan 4.420 nan 0.000 0.267 322 P C -0.929 176.403 177.300 0.053 0.000 1.205 322 P CA 0.048 63.181 63.100 0.055 0.000 0.765 322 P CB 0.306 32.033 31.700 0.045 0.000 0.828 323 I N 6.331 126.936 120.570 0.059 0.000 2.355 323 I HA 0.287 4.456 4.170 -0.001 0.000 0.288 323 I C -1.317 174.829 176.117 0.047 0.000 0.999 323 I CA -1.480 59.854 61.300 0.058 0.000 1.163 323 I CB 2.095 40.142 38.000 0.078 0.000 1.316 323 I HN 0.389 nan 8.210 nan 0.000 0.454 324 P HA 0.104 nan 4.420 nan 0.000 0.184 324 P C 0.829 178.146 177.300 0.028 0.000 1.005 324 P CA 0.284 63.404 63.100 0.033 0.000 0.923 324 P CB 0.032 31.748 31.700 0.028 0.000 0.748 352 A N 2.844 125.695 122.820 0.051 0.000 2.508 352 A HA 0.354 4.673 4.320 -0.001 0.000 0.257 352 A C 1.489 178.984 177.584 -0.149 0.000 1.226 352 A CA 0.844 52.861 52.037 -0.032 0.000 0.947 352 A CB 0.782 19.869 19.000 0.145 0.000 1.079 352 A HN 1.006 nan 8.150 nan 0.000 0.531 353 V N 0.999 120.876 119.914 -0.061 0.000 2.469 353 V HA -0.121 3.998 4.120 -0.001 0.000 0.251 353 V C -0.541 175.415 176.094 -0.230 0.000 1.064 353 V CA 2.733 64.990 62.300 -0.072 0.000 1.066 353 V CB -0.443 31.414 31.823 0.056 0.000 0.667 353 V HN 0.418 nan 8.190 nan 0.000 0.461 354 P HA -0.059 nan 4.420 nan 0.000 0.216 354 P C 1.750 178.826 177.300 -0.374 0.000 1.153 354 P CA 1.896 64.843 63.100 -0.256 0.000 0.844 354 P CB -0.237 31.357 31.700 -0.177 0.000 0.787 355 A N 0.159 122.692 122.820 -0.479 0.000 1.933 355 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 355 A C 2.311 179.608 177.584 -0.478 0.000 1.175 355 A CA 2.001 53.687 52.037 -0.584 0.000 0.628 355 A CB -1.657 16.607 19.000 -1.228 0.000 0.814 355 A HN 0.173 nan 8.150 nan 0.000 0.444 356 A N 0.482 123.019 122.820 -0.473 0.000 1.940 356 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 356 A C 2.497 179.578 177.584 -0.838 0.000 1.176 356 A CA 2.400 54.173 52.037 -0.440 0.000 0.631 356 A CB -0.976 17.867 19.000 -0.261 0.000 0.814 356 A HN 1.029 nan 8.150 nan 0.000 0.446 357 S N -0.435 114.562 115.700 -1.172 0.000 2.402 357 S HA -0.103 4.367 4.470 -0.001 0.000 0.229 357 S C 1.687 175.980 174.600 -0.511 0.000 1.021 357 S CA 1.384 58.796 58.200 -1.313 0.000 0.974 357 S CB -0.827 61.888 63.200 -0.808 0.000 0.800 357 S HN 0.269 nan 8.310 nan 0.000 0.484 358 V N 1.598 121.289 119.914 -0.371 0.000 2.515 358 V HA -0.064 4.055 4.120 -0.001 0.000 0.250 358 V C 2.600 178.596 176.094 -0.163 0.000 1.058 358 V CA 1.345 63.516 62.300 -0.216 0.000 1.064 358 V CB -0.674 31.029 31.823 -0.199 0.000 0.675 358 V HN 0.463 nan 8.190 nan 0.000 0.461 359 V N 1.034 120.846 119.914 -0.171 0.000 2.453 359 V HA -0.080 4.040 4.120 -0.001 0.000 0.247 359 V C 2.635 178.714 176.094 -0.025 0.000 1.048 359 V CA 1.885 64.137 62.300 -0.080 0.000 1.049 359 V CB -1.223 30.570 31.823 -0.051 0.000 0.672 359 V HN 0.589 nan 8.190 nan 0.000 0.457 360 G N -0.394 108.403 108.800 -0.005 0.000 2.422 360 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 360 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 360 G C 1.464 176.398 174.900 0.058 0.000 1.146 360 G CA 0.816 46.013 45.100 0.161 0.000 0.769 360 G HN 0.560 nan 8.290 nan 0.000 0.547 361 E N 0.586 120.771 120.200 -0.024 0.000 2.047 361 E HA 0.132 4.482 4.350 -0.001 0.000 0.191 361 E C 2.099 178.662 176.600 -0.062 0.000 0.987 361 E CA 0.255 56.611 56.400 -0.074 0.000 0.799 361 E CB -0.098 29.538 29.700 -0.107 0.000 0.752 361 E HN 0.443 nan 8.360 nan 0.000 0.449 365 A N 0.631 123.436 122.820 -0.026 0.000 1.898 365 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 365 A C 2.042 179.626 177.584 0.001 0.000 1.181 365 A CA 2.186 54.215 52.037 -0.015 0.000 0.620 365 A CB -0.662 18.322 19.000 -0.026 0.000 0.819 365 A HN 0.460 nan 8.150 nan 0.000 0.442 366 I N -0.421 120.138 120.570 -0.017 0.000 2.179 366 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 366 I C 2.386 178.519 176.117 0.027 0.000 1.088 366 I CA 1.281 62.572 61.300 -0.015 0.000 1.357 366 I CB -0.394 37.587 38.000 -0.031 0.000 1.051 366 I HN 0.158 nan 8.210 nan 0.000 0.409 367 V N 0.613 120.546 119.914 0.031 0.000 2.287 367 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 367 V C 2.383 178.486 176.094 0.015 0.000 1.053 367 V CA 1.650 63.967 62.300 0.028 0.000 1.027 367 V CB -0.542 31.293 31.823 0.020 0.000 0.646 367 V HN 0.293 nan 8.190 nan 0.000 0.447 368 L N 0.200 121.431 121.223 0.012 0.000 2.093 368 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 368 L C 2.567 179.452 176.870 0.024 0.000 1.085 368 L CA 2.120 56.966 54.840 0.009 0.000 0.755 368 L CB -1.359 40.704 42.059 0.007 0.000 0.904 368 L HN 0.288 nan 8.230 nan 0.000 0.435 369 A N -0.768 122.089 122.820 0.062 0.000 1.902 369 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 369 A C 2.128 179.719 177.584 0.012 0.000 1.181 369 A CA 1.932 54.052 52.037 0.137 0.000 0.623 369 A CB -0.782 18.305 19.000 0.144 0.000 0.818 369 A HN 0.458 nan 8.150 nan 0.000 0.443 370 D N -0.356 120.042 120.400 -0.003 0.000 2.117 370 D HA -0.018 4.622 4.640 -0.001 0.000 0.197 370 D C 2.005 178.282 176.300 -0.039 0.000 0.987 370 D CA 1.608 55.607 54.000 -0.002 0.000 0.829 370 D CB -0.188 40.641 40.800 0.048 0.000 0.961 370 D HN 0.327 nan 8.370 nan 0.000 0.460 371 A N -0.156 122.644 122.820 -0.033 0.000 1.930 371 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 371 A C 2.108 179.633 177.584 -0.099 0.000 1.175 371 A CA 1.097 53.101 52.037 -0.055 0.000 0.627 371 A CB -0.768 18.209 19.000 -0.038 0.000 0.815 371 A HN 0.385 nan 8.150 nan 0.000 0.443 372 L N -0.985 120.181 121.223 -0.096 0.000 2.056 372 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 372 L C 2.103 178.845 176.870 -0.213 0.000 1.078 372 L CA 1.453 56.206 54.840 -0.145 0.000 0.749 372 L CB -0.510 41.452 42.059 -0.161 0.000 0.901 372 L HN 0.252 nan 8.230 nan 0.000 0.433 373 L N -0.092 120.966 121.223 -0.275 0.000 2.093 373 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 373 L C 2.563 179.033 176.870 -0.666 0.000 1.085 373 L CA 1.814 56.278 54.840 -0.626 0.000 0.755 373 L CB -1.131 40.302 42.059 -1.044 0.000 0.904 373 L HN 0.535 nan 8.230 nan 0.000 0.435 374 E N -0.469 119.518 120.200 -0.354 0.000 2.085 374 E HA -0.315 4.034 4.350 -0.001 0.000 0.194 374 E C 2.163 178.676 176.600 -0.146 0.000 0.994 374 E CA 1.601 57.920 56.400 -0.134 0.000 0.801 374 E CB 0.092 29.760 29.700 -0.053 0.000 0.743 374 E HN 0.223 nan 8.360 nan 0.000 0.453 375 K N -0.104 120.180 120.400 -0.192 0.000 2.062 375 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 375 K C 1.888 178.351 176.600 -0.229 0.000 1.051 375 K CA 0.925 57.077 56.287 -0.225 0.000 0.941 375 K CB -0.153 32.169 32.500 -0.298 0.000 0.719 375 K HN 0.130 nan 8.250 nan 0.000 0.440 376 L N -0.306 120.786 121.223 -0.219 0.000 2.202 376 L HA 0.297 4.636 4.340 -0.001 0.000 0.205 376 L C 1.227 178.022 176.870 -0.126 0.000 1.083 376 L CA 1.456 56.202 54.840 -0.155 0.000 0.790 376 L CB -0.975 41.019 42.059 -0.108 0.000 0.942 376 L HN 0.522 nan 8.230 nan 0.000 0.452 377 G N -1.092 107.594 108.800 -0.191 0.000 2.750 377 G HA2 0.287 4.247 3.960 -0.001 0.000 0.228 377 G HA3 0.287 4.247 3.960 -0.001 0.000 0.228 377 G C 0.260 175.118 174.900 -0.070 0.000 1.367 377 G CA -0.232 44.817 45.100 -0.085 0.000 0.871 377 G HN 1.173 nan 8.290 nan 0.000 0.560 378 G N -1.903 106.902 108.800 0.009 0.000 2.640 378 G HA2 0.413 4.373 3.960 -0.001 0.000 0.686 378 G HA3 0.413 4.373 3.960 -0.001 0.000 0.686 378 G C -0.209 174.699 174.900 0.012 0.000 1.229 378 G CA 0.679 45.739 45.100 -0.067 0.000 0.796 378 G HN 1.155 nan 8.290 nan 0.000 0.654 379 D N -0.354 120.010 120.400 -0.060 0.000 2.454 379 D HA 0.241 4.881 4.640 -0.001 0.000 0.214 379 D C 0.855 177.296 176.300 0.235 0.000 1.088 379 D CA 1.283 55.358 54.000 0.125 0.000 0.855 379 D CB 0.559 41.487 40.800 0.213 0.000 1.025 379 D HN 0.441 nan 8.370 nan 0.000 0.502 383 E N 2.112 122.270 120.200 -0.070 0.000 2.046 383 E HA -0.051 4.299 4.350 -0.001 0.000 0.190 383 E C 1.999 178.527 176.600 -0.121 0.000 0.982 383 E CA 1.731 57.938 56.400 -0.321 0.000 0.800 383 E CB 0.241 29.215 29.700 -1.210 0.000 0.756 383 E HN 0.072 nan 8.360 nan 0.000 0.449 384 V N 1.532 121.413 119.914 -0.055 0.000 2.343 384 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 384 V C 2.268 178.530 176.094 0.280 0.000 1.051 384 V CA 1.950 64.328 62.300 0.129 0.000 1.036 384 V CB -0.443 31.551 31.823 0.284 0.000 0.654 384 V HN 0.228 nan 8.190 nan 0.000 0.451 385 K N 0.072 120.597 120.400 0.209 0.000 2.097 385 K HA -0.206 4.114 4.320 -0.001 0.000 0.206 385 K C 2.286 179.031 176.600 0.242 0.000 1.049 385 K CA 1.400 57.810 56.287 0.204 0.000 0.933 385 K CB -0.174 32.311 32.500 -0.024 0.000 0.717 385 K HN 0.357 nan 8.250 nan 0.000 0.442 386 K N 1.181 121.676 120.400 0.157 0.000 2.103 386 K HA -0.097 4.222 4.320 -0.001 0.000 0.204 386 K C 2.006 178.696 176.600 0.151 0.000 1.052 386 K CA 0.977 57.346 56.287 0.137 0.000 0.945 386 K CB 0.153 32.710 32.500 0.095 0.000 0.722 386 K HN 0.034 nan 8.250 nan 0.000 0.443 387 R N -0.512 120.077 120.500 0.149 0.000 2.092 387 R HA -0.117 4.222 4.340 -0.001 0.000 0.231 387 R C 2.212 178.630 176.300 0.198 0.000 1.119 387 R CA 1.426 57.603 56.100 0.129 0.000 0.970 387 R CB -0.366 29.978 30.300 0.073 0.000 0.864 387 R HN 0.204 nan 8.270 nan 0.000 0.440 388 F N 2.263 122.293 119.950 0.133 0.000 2.102 388 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 388 F C 1.923 177.832 175.800 0.183 0.000 1.105 388 F CA 1.608 59.710 58.000 0.170 0.000 1.239 388 F CB -0.036 39.122 39.000 0.264 0.000 0.991 388 F HN -0.050 nan 8.300 nan 0.000 0.474 389 E N -0.009 120.341 120.200 0.249 0.000 2.058 389 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 389 E C 1.864 178.478 176.600 0.023 0.000 0.997 389 E CA 1.601 58.067 56.400 0.109 0.000 0.801 389 E CB -0.282 29.511 29.700 0.155 0.000 0.746 389 E HN 0.410 nan 8.360 nan 0.000 0.450 390 D N -0.201 120.242 120.400 0.072 0.000 2.104 390 D HA -0.183 4.457 4.640 -0.001 0.000 0.194 390 D C 1.683 178.027 176.300 0.073 0.000 0.994 390 D CA 0.926 54.967 54.000 0.069 0.000 0.830 390 D CB -0.379 40.471 40.800 0.083 0.000 0.959 390 D HN 0.170 nan 8.370 nan 0.000 0.452 391 Y N 1.445 121.705 120.300 -0.066 0.000 2.145 391 Y HA -0.212 4.338 4.550 -0.001 0.000 0.286 391 Y C 2.190 178.037 175.900 -0.088 0.000 1.145 391 Y CA 1.022 59.078 58.100 -0.073 0.000 1.148 391 Y CB -0.522 37.855 38.460 -0.138 0.000 0.981 391 Y HN -0.179 nan 8.280 nan 0.000 0.507 392 V N 1.416 121.109 119.914 -0.369 0.000 2.392 392 V HA -0.335 3.784 4.120 -0.001 0.000 0.249 392 V C 2.484 178.429 176.094 -0.248 0.000 1.059 392 V CA 2.106 64.150 62.300 -0.427 0.000 1.051 392 V CB -0.947 30.614 31.823 -0.437 0.000 0.658 392 V HN 0.557 nan 8.190 nan 0.000 0.455 393 N N 0.410 119.032 118.700 -0.131 0.000 2.166 393 N HA -0.249 4.491 4.740 -0.001 0.000 0.186 393 N C 1.955 177.450 175.510 -0.025 0.000 1.019 393 N CA 2.216 55.237 53.050 -0.048 0.000 0.856 393 N CB -0.248 38.242 38.487 0.006 0.000 0.993 393 N HN 0.738 nan 8.380 nan 0.000 0.426 394 H N 0.197 119.192 119.070 -0.126 0.000 2.389 394 H HA 0.054 4.610 4.556 -0.001 0.000 0.299 394 H C 2.036 177.306 175.328 -0.097 0.000 1.081 394 H CA 1.714 57.715 56.048 -0.078 0.000 1.345 394 H CB -0.192 29.519 29.762 -0.085 0.000 1.393 394 H HN -0.028 nan 8.280 nan 0.000 0.520 395 V N 1.241 120.914 119.914 -0.401 0.000 2.261 395 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 395 V C 2.225 178.251 176.094 -0.113 0.000 1.047 395 V CA 2.334 64.410 62.300 -0.372 0.000 1.015 395 V CB -0.421 31.145 31.823 -0.429 0.000 0.642 395 V HN 0.461 nan 8.190 nan 0.000 0.446 396 K N 0.922 121.266 120.400 -0.092 0.000 2.280 396 K HA -0.117 4.202 4.320 -0.001 0.000 0.202 396 K C 1.940 178.580 176.600 0.067 0.000 1.047 396 K CA 1.705 57.981 56.287 -0.018 0.000 0.942 396 K CB -0.254 32.213 32.500 -0.056 0.000 0.739 396 K HN 0.651 nan 8.250 nan 0.000 0.457 397 S N -0.282 115.451 115.700 0.056 0.000 2.539 397 S HA 0.091 4.560 4.470 -0.001 0.000 0.221 397 S C 0.496 175.165 174.600 0.116 0.000 0.987 397 S CA -0.776 57.483 58.200 0.099 0.000 0.929 397 S CB -0.276 62.959 63.200 0.057 0.000 0.832 397 S HN 0.146 nan 8.310 nan 0.000 0.492 398 F N 0.000 119.918 119.950 -0.053 0.000 2.286 398 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 398 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 398 F CB 0.000 38.902 39.000 -0.163 0.000 1.145 398 F HN 0.000 nan 8.300 nan 0.000 0.574