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 3nc0_1_E DATA FIRST_RESID 3 DATA SEQUENCE PLQLPPLERL TLSQDLNSTA APHPRLSQYK SKYSSLEQSE RRRRLLELQK DATA SEQUENCE SKRLDYVNHA RRLAEDDWTG MXXXXXXXXX XXXXXXXTVK KLPKHYANQL DATA SEQUENCE MLSEWLIDVP SDLGQEWIVV VCPVGKRALI VASRGSTSAY TKSGYCVNRF DATA SEQUENCE SSLLPGGNRR NSTAKDYTIL DCIYNEVNQT YYVLDVMCWR GHPFYDCQTD DATA SEQUENCE FRFYWMHSKL PEEEGLGEKT KLNPFKFVGL KNFPCTPESL CDVLSMDFPF DATA SEQUENCE EVDGLLFYHK QTHYSPGSTP LVGWLRPYMV SDVLGVAVPA GPLTTXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXGSSHSPD DATA SEQUENCE HPGCLMEN 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.304 177.300 0.007 0.000 1.155 3 P CA 0.000 63.104 63.100 0.007 0.000 0.800 3 P CB 0.000 31.704 31.700 0.007 0.000 0.726 4 L N 0.283 121.510 121.223 0.008 0.000 2.072 4 L HA 0.088 4.428 4.340 0.000 0.000 0.205 4 L C -0.162 176.713 176.870 0.009 0.000 1.079 4 L CA 1.981 56.826 54.840 0.008 0.000 0.752 4 L CB -1.067 40.997 42.059 0.008 0.000 0.906 4 L HN 0.458 nan 8.230 nan 0.000 0.436 5 Q N 0.150 119.956 119.800 0.011 0.000 2.417 5 Q HA -0.231 4.109 4.340 0.000 0.000 0.362 5 Q C -0.806 175.202 176.000 0.013 0.000 1.384 5 Q CA 0.506 56.316 55.803 0.012 0.000 1.017 5 Q CB -2.338 26.406 28.738 0.011 0.000 1.157 5 Q HN 0.234 nan 8.270 nan 0.000 0.313 6 L N 2.551 123.782 121.223 0.015 0.000 2.334 6 L HA 0.600 4.940 4.340 0.000 0.000 0.273 6 L C -1.781 175.100 176.870 0.018 0.000 1.013 6 L CA -1.851 52.998 54.840 0.015 0.000 0.816 6 L CB 1.059 43.126 42.059 0.013 0.000 1.278 6 L HN 0.223 nan 8.230 nan 0.000 0.431 7 P HA 0.149 nan 4.420 nan 0.000 0.266 7 P C -2.412 174.903 177.300 0.025 0.000 1.195 7 P CA -0.663 62.450 63.100 0.022 0.000 0.768 7 P CB -0.202 31.510 31.700 0.019 0.000 0.838 8 P HA 0.062 nan 4.420 nan 0.000 0.226 8 P C 0.476 177.796 177.300 0.034 0.000 1.783 8 P CA -0.217 62.907 63.100 0.040 0.000 0.980 8 P CB 0.038 31.778 31.700 0.066 0.000 1.967 9 L N 1.685 122.921 121.223 0.022 0.000 2.353 9 L HA -0.153 4.187 4.340 0.000 0.000 0.220 9 L C 1.677 178.550 176.870 0.006 0.000 1.133 9 L CA 1.864 56.714 54.840 0.016 0.000 0.798 9 L CB -0.699 41.367 42.059 0.013 0.000 0.922 9 L HN 0.010 nan 8.230 nan 0.000 0.445 10 E N -0.231 119.967 120.200 -0.003 0.000 2.204 10 E HA -0.217 4.133 4.350 0.000 0.000 0.195 10 E C 2.035 178.598 176.600 -0.062 0.000 0.990 10 E CA 1.295 57.677 56.400 -0.029 0.000 0.821 10 E CB -0.399 29.279 29.700 -0.036 0.000 0.750 10 E HN 0.632 nan 8.360 nan 0.000 0.477 11 R N 0.806 121.280 120.500 -0.043 0.000 2.275 11 R HA 0.054 4.394 4.340 0.000 0.000 0.199 11 R C 0.488 176.790 176.300 0.002 0.000 0.989 11 R CA -0.147 55.918 56.100 -0.058 0.000 1.016 11 R CB -0.426 29.938 30.300 0.108 0.000 0.918 11 R HN 0.104 nan 8.270 nan 0.000 0.473 12 L N 2.786 124.015 121.223 0.011 0.000 2.654 12 L HA 0.079 4.419 4.340 0.000 0.000 0.271 12 L C -1.193 175.683 176.870 0.010 0.000 1.169 12 L CA 1.208 56.060 54.840 0.020 0.000 0.947 12 L CB 0.457 42.526 42.059 0.016 0.000 1.232 12 L HN 0.193 nan 8.230 nan 0.000 0.486 13 T N 5.965 120.532 114.554 0.021 0.000 2.906 13 T HA 0.534 4.884 4.350 0.000 0.000 0.295 13 T C 0.840 175.553 174.700 0.022 0.000 1.061 13 T CA -0.551 61.559 62.100 0.017 0.000 1.000 13 T CB 1.785 70.665 68.868 0.020 0.000 1.103 13 T HN 0.526 nan 8.240 nan 0.000 0.486 14 L N 0.028 121.261 121.223 0.017 0.000 2.638 14 L HA 0.169 4.509 4.340 0.000 0.000 0.195 14 L C 2.462 179.342 176.870 0.015 0.000 1.065 14 L CA 0.001 54.851 54.840 0.016 0.000 0.859 14 L CB -0.556 41.509 42.059 0.011 0.000 1.269 14 L HN 0.520 nan 8.230 nan 0.000 0.484 15 S N -0.215 115.493 115.700 0.013 0.000 2.356 15 S HA -0.181 4.289 4.470 0.000 0.000 0.223 15 S C 0.621 175.231 174.600 0.016 0.000 1.032 15 S CA 0.956 59.163 58.200 0.012 0.000 1.005 15 S CB -0.170 63.035 63.200 0.008 0.000 0.867 15 S HN 0.383 nan 8.310 nan 0.000 0.449 16 Q N 0.427 120.239 119.800 0.021 0.000 2.487 16 Q HA -0.168 4.173 4.340 0.000 0.000 0.279 16 Q C -1.557 174.457 176.000 0.024 0.000 1.228 16 Q CA 0.411 56.231 55.803 0.028 0.000 0.873 16 Q CB -1.509 27.248 28.738 0.031 0.000 1.260 16 Q HN 0.459 nan 8.270 nan 0.000 0.471 17 D N 0.513 120.924 120.400 0.019 0.000 2.225 17 D HA 0.373 5.013 4.640 0.000 0.000 0.248 17 D C 0.132 176.445 176.300 0.022 0.000 1.096 17 D CA -0.387 53.623 54.000 0.016 0.000 0.863 17 D CB 0.870 41.674 40.800 0.007 0.000 1.156 17 D HN 0.143 nan 8.370 nan 0.000 0.450 18 L N 2.650 123.888 121.223 0.025 0.000 2.367 18 L HA 0.172 4.512 4.340 0.000 0.000 0.275 18 L C 0.494 177.386 176.870 0.037 0.000 1.129 18 L CA -0.290 54.567 54.840 0.030 0.000 0.839 18 L CB -0.142 41.935 42.059 0.030 0.000 1.133 18 L HN 0.499 nan 8.230 nan 0.000 0.453 19 N N 0.763 119.490 118.700 0.046 0.000 2.725 19 N HA -0.203 4.537 4.740 0.000 0.000 0.251 19 N C -0.110 175.478 175.510 0.131 0.000 1.031 19 N CA 0.476 53.579 53.050 0.090 0.000 0.720 19 N CB -0.697 37.840 38.487 0.083 0.000 0.930 19 N HN 0.624 nan 8.380 nan 0.000 0.543 20 S N -0.195 115.559 115.700 0.090 0.000 2.549 20 S HA 0.120 4.590 4.470 0.000 0.000 0.286 20 S C 1.701 176.349 174.600 0.081 0.000 1.314 20 S CA 0.301 58.529 58.200 0.046 0.000 1.062 20 S CB 0.627 63.844 63.200 0.029 0.000 0.865 20 S HN 0.381 nan 8.310 nan 0.000 0.498 21 T N 2.692 117.173 114.554 -0.121 0.000 3.118 21 T HA 0.134 4.484 4.350 0.000 0.000 0.260 21 T C 1.732 176.422 174.700 -0.018 0.000 1.139 21 T CA 0.527 62.474 62.100 -0.255 0.000 1.085 21 T CB -0.290 68.201 68.868 -0.627 0.000 0.934 21 T HN 0.656 nan 8.240 nan 0.000 0.518 22 A N 1.366 124.190 122.820 0.005 0.000 2.019 22 A HA 0.539 4.859 4.320 0.000 0.000 0.219 22 A C 1.520 179.163 177.584 0.099 0.000 1.164 22 A CA 0.859 52.914 52.037 0.030 0.000 0.644 22 A CB -0.697 18.310 19.000 0.012 0.000 0.805 22 A HN 0.799 nan 8.150 nan 0.000 0.449 23 A N -0.693 122.224 122.820 0.161 0.000 2.330 23 A HA 0.689 5.009 4.320 0.000 0.000 0.329 23 A C -2.742 175.028 177.584 0.310 0.000 1.135 23 A CA -1.975 50.167 52.037 0.175 0.000 0.817 23 A CB 0.361 19.425 19.000 0.108 0.000 1.269 23 A HN 0.124 nan 8.150 nan 0.000 0.469 24 P HA 0.097 nan 4.420 nan 0.000 0.270 24 P C -0.224 177.070 177.300 -0.010 0.000 1.227 24 P CA 0.234 63.443 63.100 0.182 0.000 0.788 24 P CB 0.136 31.890 31.700 0.089 0.000 0.926 25 H N 2.329 121.092 119.070 -0.512 0.000 3.119 25 H HA -0.071 4.485 4.556 0.000 0.000 0.334 25 H C -1.260 173.819 175.328 -0.414 0.000 1.042 25 H CA -0.012 55.472 56.048 -0.940 0.000 1.354 25 H CB 0.052 29.236 29.762 -0.964 0.000 1.285 25 H HN 0.340 nan 8.280 nan 0.000 0.601 26 P HA -0.049 nan 4.420 nan 0.000 0.239 26 P C 0.796 178.041 177.300 -0.091 0.000 1.184 26 P CA 0.776 63.761 63.100 -0.192 0.000 0.760 26 P CB 0.172 31.737 31.700 -0.224 0.000 0.884 27 R N -0.930 119.593 120.500 0.038 0.000 2.317 27 R HA 0.226 4.566 4.340 0.000 0.000 0.208 27 R C 1.512 177.793 176.300 -0.031 0.000 0.914 27 R CA 0.539 56.629 56.100 -0.017 0.000 1.060 27 R CB -0.904 29.354 30.300 -0.072 0.000 1.015 27 R HN 0.149 nan 8.270 nan 0.000 0.498 28 L N -0.865 120.339 121.223 -0.031 0.000 2.347 28 L HA 0.105 4.445 4.340 0.000 0.000 0.196 28 L C 2.017 178.884 176.870 -0.005 0.000 1.072 28 L CA 0.919 55.746 54.840 -0.022 0.000 0.817 28 L CB -0.147 41.896 42.059 -0.027 0.000 1.029 28 L HN 0.306 nan 8.230 nan 0.000 0.478 29 S N -0.572 115.122 115.700 -0.009 0.000 2.361 29 S HA -0.066 4.404 4.470 0.000 0.000 0.214 29 S C 0.813 175.421 174.600 0.014 0.000 1.034 29 S CA 0.546 58.745 58.200 -0.002 0.000 1.025 29 S CB -0.270 62.921 63.200 -0.015 0.000 0.996 29 S HN 0.315 nan 8.310 nan 0.000 0.422 30 Q N -1.475 118.337 119.800 0.021 0.000 2.892 30 Q HA 0.418 4.758 4.340 0.000 0.000 0.307 30 Q C 0.252 176.306 176.000 0.091 0.000 1.039 30 Q CA -0.728 55.111 55.803 0.060 0.000 0.792 30 Q CB 0.275 29.047 28.738 0.057 0.000 1.504 30 Q HN 0.340 nan 8.270 nan 0.000 0.487 31 Y N 0.790 121.088 120.300 -0.002 0.000 2.314 31 Y HA 0.016 4.566 4.550 0.000 0.000 0.293 31 Y C 1.310 177.212 175.900 0.004 0.000 1.129 31 Y CA 1.601 59.701 58.100 -0.000 0.000 1.201 31 Y CB 0.609 39.069 38.460 -0.001 0.000 0.999 31 Y HN 0.351 nan 8.280 nan 0.000 0.541 32 K N -0.697 119.766 120.400 0.106 0.000 2.387 32 K HA 0.170 4.490 4.320 0.000 0.000 0.203 32 K C 0.874 177.484 176.600 0.016 0.000 1.030 32 K CA 0.574 56.891 56.287 0.050 0.000 1.099 32 K CB 0.697 33.255 32.500 0.097 0.000 0.863 32 K HN 0.153 nan 8.250 nan 0.000 0.529 33 S N 0.841 116.538 115.700 -0.004 0.000 3.938 33 S HA -0.277 4.193 4.470 0.000 0.000 0.624 33 S C 0.278 174.853 174.600 -0.041 0.000 2.186 33 S CA 1.541 59.721 58.200 -0.034 0.000 4.144 33 S CB -0.268 62.898 63.200 -0.057 0.000 0.230 33 S HN 0.410 nan 8.310 nan 0.000 0.755 34 K N -1.116 119.227 120.400 -0.095 0.000 1.966 34 K HA 0.487 4.807 4.320 0.000 0.000 0.252 34 K C 1.070 177.631 176.600 -0.064 0.000 1.033 34 K CA -0.126 56.025 56.287 -0.227 0.000 1.000 34 K CB -0.178 32.020 32.500 -0.505 0.000 1.778 34 K HN 0.520 nan 8.250 nan 0.000 0.750 35 Y N 0.573 120.881 120.300 0.013 0.000 2.231 35 Y HA 0.066 4.616 4.550 0.000 0.000 0.294 35 Y C 1.773 177.680 175.900 0.012 0.000 1.120 35 Y CA 0.272 58.380 58.100 0.013 0.000 1.141 35 Y CB -0.590 37.877 38.460 0.012 0.000 1.022 35 Y HN 0.194 nan 8.280 nan 0.000 0.523 36 S N -0.093 115.663 115.700 0.094 0.000 2.767 36 S HA 0.185 4.655 4.470 0.000 0.000 0.253 36 S C 0.338 174.954 174.600 0.026 0.000 1.082 36 S CA -0.116 58.119 58.200 0.059 0.000 1.148 36 S CB -0.500 62.725 63.200 0.043 0.000 0.808 36 S HN 0.235 nan 8.310 nan 0.000 0.466 37 S N 1.138 116.852 115.700 0.023 0.000 2.538 37 S HA 0.738 5.208 4.470 0.000 0.000 0.288 37 S C -0.709 173.899 174.600 0.013 0.000 1.108 37 S CA -0.740 57.464 58.200 0.006 0.000 0.971 37 S CB 0.661 63.847 63.200 -0.024 0.000 1.041 37 S HN 0.306 nan 8.310 nan 0.000 0.483 38 L N 3.034 124.260 121.223 0.005 0.000 2.271 38 L HA 0.633 4.973 4.340 0.000 0.000 0.265 38 L C 0.910 177.768 176.870 -0.020 0.000 1.013 38 L CA -0.586 54.257 54.840 0.005 0.000 0.820 38 L CB 1.736 43.804 42.059 0.016 0.000 1.352 38 L HN 0.807 nan 8.230 nan 0.000 0.443 39 E N -0.695 119.496 120.200 -0.014 0.000 2.541 39 E HA 0.077 4.427 4.350 0.000 0.000 0.219 39 E C -0.423 176.168 176.600 -0.015 0.000 0.922 39 E CA -0.008 56.372 56.400 -0.034 0.000 1.095 39 E CB 0.931 30.614 29.700 -0.028 0.000 1.112 39 E HN 0.423 nan 8.360 nan 0.000 0.516 40 Q N 0.705 120.507 119.800 0.002 0.000 2.506 40 Q HA 0.284 4.625 4.340 0.000 0.000 0.242 40 Q C -0.088 175.921 176.000 0.017 0.000 1.060 40 Q CA -0.125 55.684 55.803 0.010 0.000 0.826 40 Q CB 1.713 30.462 28.738 0.018 0.000 1.169 40 Q HN 0.001 nan 8.270 nan 0.000 0.521 41 S N 1.034 116.742 115.700 0.015 0.000 2.527 41 S HA -0.096 4.374 4.470 0.000 0.000 0.222 41 S C 1.461 176.090 174.600 0.048 0.000 0.985 41 S CA 0.344 58.564 58.200 0.033 0.000 0.921 41 S CB 0.397 63.617 63.200 0.032 0.000 0.772 41 S HN 0.615 nan 8.310 nan 0.000 0.529 42 E N 2.199 122.421 120.200 0.037 0.000 1.997 42 E HA -0.222 4.128 4.350 0.000 0.000 0.201 42 E C 2.206 178.837 176.600 0.051 0.000 1.011 42 E CA 1.145 57.574 56.400 0.049 0.000 0.847 42 E CB -0.174 29.547 29.700 0.035 0.000 0.787 42 E HN 0.287 nan 8.360 nan 0.000 0.472 43 R N 0.104 120.627 120.500 0.037 0.000 2.105 43 R HA -0.151 4.189 4.340 0.000 0.000 0.239 43 R C 2.535 178.852 176.300 0.028 0.000 1.135 43 R CA 1.771 57.890 56.100 0.031 0.000 0.967 43 R CB -0.079 30.237 30.300 0.026 0.000 0.861 43 R HN 0.149 nan 8.270 nan 0.000 0.442 44 R N -0.256 120.262 120.500 0.031 0.000 2.105 44 R HA -0.132 4.208 4.340 0.000 0.000 0.239 44 R C 2.381 178.696 176.300 0.024 0.000 1.135 44 R CA 1.921 58.038 56.100 0.028 0.000 0.967 44 R CB -0.232 30.088 30.300 0.032 0.000 0.861 44 R HN 0.241 nan 8.270 nan 0.000 0.442 45 R N 0.022 120.543 120.500 0.034 0.000 2.083 45 R HA -0.138 4.202 4.340 0.000 0.000 0.237 45 R C 2.412 178.692 176.300 -0.033 0.000 1.137 45 R CA 1.615 57.722 56.100 0.012 0.000 0.951 45 R CB -0.353 29.985 30.300 0.063 0.000 0.851 45 R HN 0.193 nan 8.270 nan 0.000 0.434 46 R N 0.862 121.355 120.500 -0.011 0.000 2.081 46 R HA -0.158 4.182 4.340 0.000 0.000 0.235 46 R C 2.159 178.454 176.300 -0.008 0.000 1.131 46 R CA 1.363 57.454 56.100 -0.015 0.000 0.960 46 R CB -0.276 30.030 30.300 0.010 0.000 0.856 46 R HN 0.152 nan 8.270 nan 0.000 0.436 47 L N 1.121 122.346 121.223 0.004 0.000 2.056 47 L HA -0.084 4.256 4.340 0.000 0.000 0.207 47 L C 2.045 178.921 176.870 0.010 0.000 1.078 47 L CA 1.541 56.387 54.840 0.009 0.000 0.749 47 L CB -0.330 41.737 42.059 0.014 0.000 0.901 47 L HN 0.231 nan 8.230 nan 0.000 0.433 48 L N -0.959 120.267 121.223 0.006 0.000 2.093 48 L HA -0.160 4.180 4.340 0.000 0.000 0.208 48 L C 2.460 179.338 176.870 0.014 0.000 1.085 48 L CA 1.242 56.090 54.840 0.013 0.000 0.755 48 L CB -0.482 41.583 42.059 0.011 0.000 0.904 48 L HN 0.342 nan 8.230 nan 0.000 0.435 49 E N -0.067 120.120 120.200 -0.021 0.000 2.107 49 E HA -0.217 4.133 4.350 0.000 0.000 0.191 49 E C 2.142 178.746 176.600 0.007 0.000 0.982 49 E CA 0.771 57.154 56.400 -0.028 0.000 0.809 49 E CB -0.057 29.580 29.700 -0.105 0.000 0.756 49 E HN 0.271 nan 8.360 nan 0.000 0.459 50 L N 1.272 122.498 121.223 0.005 0.000 2.046 50 L HA -0.212 4.128 4.340 0.000 0.000 0.208 50 L C 2.370 179.257 176.870 0.029 0.000 1.077 50 L CA 1.581 56.431 54.840 0.017 0.000 0.747 50 L CB -0.140 41.927 42.059 0.013 0.000 0.896 50 L HN -0.007 nan 8.230 nan 0.000 0.432 51 Q N 0.230 120.048 119.800 0.031 0.000 2.443 51 Q HA -0.148 4.192 4.340 0.000 0.000 0.213 51 Q C 0.169 176.204 176.000 0.058 0.000 0.982 51 Q CA 0.773 56.599 55.803 0.038 0.000 0.894 51 Q CB -0.231 28.528 28.738 0.036 0.000 0.947 51 Q HN 0.130 nan 8.270 nan 0.000 0.480 52 K N 1.320 121.769 120.400 0.082 0.000 2.163 52 K HA 0.030 4.350 4.320 0.000 0.000 0.267 52 K C -0.170 176.493 176.600 0.105 0.000 1.098 52 K CA 0.392 56.764 56.287 0.142 0.000 1.062 52 K CB -0.700 31.928 32.500 0.213 0.000 1.033 52 K HN 0.367 nan 8.250 nan 0.000 0.396 53 S N 1.663 117.401 115.700 0.063 0.000 3.341 53 S HA 0.624 5.094 4.470 0.000 0.000 0.326 53 S C -0.966 173.638 174.600 0.006 0.000 1.178 53 S CA -0.959 57.260 58.200 0.032 0.000 1.002 53 S CB 1.661 64.875 63.200 0.022 0.000 1.385 53 S HN 0.298 nan 8.310 nan 0.000 0.710 54 K N -0.537 119.862 120.400 -0.002 0.000 2.498 54 K HA 0.595 4.915 4.320 0.000 0.000 0.254 54 K C -0.738 175.849 176.600 -0.022 0.000 0.933 54 K CA -0.726 55.556 56.287 -0.008 0.000 0.806 54 K CB 2.073 34.571 32.500 -0.003 0.000 1.301 54 K HN 0.462 nan 8.250 nan 0.000 0.432 55 R N 1.426 121.901 120.500 -0.041 0.000 2.509 55 R HA 0.319 4.659 4.340 0.000 0.000 0.297 55 R C -0.752 175.487 176.300 -0.102 0.000 0.951 55 R CA 0.154 56.220 56.100 -0.057 0.000 1.103 55 R CB 0.468 30.739 30.300 -0.048 0.000 1.283 55 R HN 0.553 nan 8.270 nan 0.000 0.534 56 L N 0.531 121.666 121.223 -0.147 0.000 2.322 56 L HA 0.431 4.771 4.340 0.000 0.000 0.281 56 L C -0.655 176.028 176.870 -0.310 0.000 1.014 56 L CA -1.014 53.643 54.840 -0.306 0.000 0.815 56 L CB 1.857 43.587 42.059 -0.548 0.000 1.247 56 L HN -0.059 nan 8.230 nan 0.000 0.421 57 D N 1.469 121.701 120.400 -0.280 0.000 2.500 57 D HA 0.113 4.753 4.640 0.000 0.000 0.219 57 D C 0.486 176.692 176.300 -0.157 0.000 1.137 57 D CA -0.139 53.768 54.000 -0.155 0.000 0.946 57 D CB 0.421 41.166 40.800 -0.092 0.000 1.022 57 D HN 0.300 nan 8.370 nan 0.000 0.518 58 Y N 1.559 121.842 120.300 -0.029 0.000 2.373 58 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 58 Y C 2.362 178.304 175.900 0.069 0.000 1.129 58 Y CA 0.370 58.435 58.100 -0.058 0.000 1.226 58 Y CB -0.115 38.298 38.460 -0.077 0.000 1.000 58 Y HN 0.251 nan 8.280 nan 0.000 0.549 59 V N 0.419 120.461 119.914 0.213 0.000 2.332 59 V HA -0.329 3.791 4.120 0.000 0.000 0.248 59 V C 2.130 178.314 176.094 0.149 0.000 1.055 59 V CA 2.266 64.677 62.300 0.184 0.000 1.038 59 V CB -0.608 31.289 31.823 0.123 0.000 0.651 59 V HN 0.428 nan 8.190 nan 0.000 0.450 60 N N -0.920 117.830 118.700 0.083 0.000 2.354 60 N HA -0.133 4.607 4.740 0.000 0.000 0.179 60 N C 1.773 177.304 175.510 0.035 0.000 1.021 60 N CA 1.385 54.452 53.050 0.027 0.000 0.887 60 N CB -0.244 38.228 38.487 -0.025 0.000 0.974 60 N HN 0.723 nan 8.380 nan 0.000 0.437 61 H N -0.820 118.233 119.070 -0.029 0.000 2.307 61 H HA 0.091 4.647 4.556 0.000 0.000 0.303 61 H C 1.866 177.202 175.328 0.014 0.000 1.073 61 H CA 1.215 57.249 56.048 -0.023 0.000 1.338 61 H CB -0.002 29.728 29.762 -0.054 0.000 1.389 61 H HN 0.267 nan 8.280 nan 0.000 0.503 62 A N 1.358 124.358 122.820 0.301 0.000 1.958 62 A HA -0.280 4.040 4.320 0.000 0.000 0.221 62 A C 2.362 179.888 177.584 -0.096 0.000 1.178 62 A CA 1.960 54.151 52.037 0.257 0.000 0.642 62 A CB -0.788 18.493 19.000 0.468 0.000 0.816 62 A HN 0.537 nan 8.150 nan 0.000 0.453 63 R N -0.592 119.815 120.500 -0.156 0.000 2.066 63 R HA -0.101 4.239 4.340 0.000 0.000 0.232 63 R C 2.435 178.475 176.300 -0.433 0.000 1.131 63 R CA 1.295 57.137 56.100 -0.429 0.000 0.955 63 R CB -0.259 29.927 30.300 -0.190 0.000 0.851 63 R HN 0.563 nan 8.270 nan 0.000 0.432 64 R N 0.432 120.694 120.500 -0.396 0.000 2.083 64 R HA -0.139 4.201 4.340 0.000 0.000 0.237 64 R C 2.486 178.293 176.300 -0.822 0.000 1.137 64 R CA 1.500 57.137 56.100 -0.773 0.000 0.951 64 R CB -0.635 29.079 30.300 -0.977 0.000 0.851 64 R HN 0.269 nan 8.270 nan 0.000 0.434 65 L N 0.419 121.456 121.223 -0.311 0.000 2.043 65 L HA -0.227 4.113 4.340 0.000 0.000 0.212 65 L C 2.623 179.497 176.870 0.007 0.000 1.075 65 L CA 1.561 56.413 54.840 0.020 0.000 0.752 65 L CB -0.469 41.732 42.059 0.237 0.000 0.891 65 L HN 0.283 nan 8.230 nan 0.000 0.432 66 A N -1.127 121.563 122.820 -0.218 0.000 2.021 66 A HA -0.077 4.243 4.320 0.000 0.000 0.216 66 A C 1.721 179.178 177.584 -0.210 0.000 1.163 66 A CA 0.949 52.829 52.037 -0.261 0.000 0.676 66 A CB -0.078 18.479 19.000 -0.739 0.000 0.818 66 A HN 0.467 nan 8.150 nan 0.000 0.453 67 E N -0.558 119.474 120.200 -0.279 0.000 2.693 67 E HA 0.084 4.434 4.350 0.000 0.000 0.214 67 E C -0.768 175.693 176.600 -0.232 0.000 0.990 67 E CA -0.151 56.116 56.400 -0.221 0.000 1.047 67 E CB 0.340 29.895 29.700 -0.242 0.000 1.039 67 E HN 0.365 nan 8.360 nan 0.000 0.475 68 D N 2.453 122.713 120.400 -0.232 0.000 2.704 68 D HA -0.219 4.421 4.640 0.000 0.000 0.232 68 D C -1.188 174.815 176.300 -0.494 0.000 1.183 68 D CA 1.082 54.956 54.000 -0.210 0.000 0.647 68 D CB -0.992 39.898 40.800 0.149 0.000 1.013 68 D HN 0.285 nan 8.370 nan 0.000 0.415 69 D N 0.170 119.975 120.400 -0.991 0.000 2.549 69 D HA 0.513 5.153 4.640 0.000 0.000 0.251 69 D C -0.949 174.738 176.300 -1.022 0.000 1.153 69 D CA -0.632 52.914 54.000 -0.756 0.000 0.861 69 D CB 0.568 41.101 40.800 -0.446 0.000 1.207 69 D HN 0.222 nan 8.370 nan 0.000 0.543 70 W N 3.159 124.369 121.300 -0.149 0.000 1.890 70 W HA 0.225 4.885 4.660 0.000 0.000 0.293 70 W C 0.331 176.766 176.519 -0.141 0.000 0.895 70 W CA -0.875 56.349 57.345 -0.201 0.000 1.968 70 W CB 0.901 30.175 29.460 -0.311 0.000 2.198 70 W HN 0.337 nan 8.180 nan 0.000 0.401 71 T N -0.970 113.584 114.554 0.000 0.000 3.256 71 T HA 0.603 4.953 4.350 0.000 0.000 0.237 71 T C 0.384 175.075 174.700 -0.015 0.000 0.908 71 T CA -0.126 61.970 62.100 -0.007 0.000 0.966 71 T CB 0.063 68.908 68.868 -0.038 0.000 1.134 71 T HN 0.265 nan 8.240 nan 0.000 0.573 72 G N 0.402 109.199 108.800 -0.004 0.000 2.694 72 G HA2 0.780 4.740 3.960 0.000 0.000 0.290 72 G HA3 0.780 4.740 3.960 0.000 0.000 0.290 72 G C -1.451 173.433 174.900 -0.027 0.000 1.386 72 G CA -0.955 44.131 45.100 -0.024 0.000 0.872 72 G HN 0.447 nan 8.290 nan 0.000 0.475 91 V N 3.563 123.478 119.914 0.002 0.000 2.348 91 V HA 0.720 4.840 4.120 0.000 0.000 0.270 91 V C 0.005 176.094 176.094 -0.008 0.000 1.037 91 V CA -0.899 61.401 62.300 -0.000 0.000 0.872 91 V CB 0.518 32.334 31.823 -0.011 0.000 1.002 91 V HN 0.786 nan 8.190 nan 0.000 0.464 92 K N 5.434 125.835 120.400 0.001 0.000 2.270 92 K HA 0.300 4.620 4.320 0.000 0.000 0.276 92 K C 0.302 176.889 176.600 -0.021 0.000 1.023 92 K CA -0.001 56.283 56.287 -0.004 0.000 0.955 92 K CB 0.593 33.100 32.500 0.013 0.000 0.975 92 K HN 0.678 nan 8.250 nan 0.000 0.471 93 K N 2.921 123.300 120.400 -0.035 0.000 2.136 93 K HA 0.182 4.502 4.320 0.000 0.000 0.237 93 K C -0.208 176.367 176.600 -0.042 0.000 1.048 93 K CA -0.504 55.748 56.287 -0.059 0.000 0.880 93 K CB 0.153 32.612 32.500 -0.068 0.000 1.105 93 K HN 0.430 nan 8.250 nan 0.000 0.507 94 L N 1.681 122.865 121.223 -0.066 0.000 2.289 94 L HA 0.304 4.644 4.340 0.000 0.000 0.285 94 L C -2.259 174.567 176.870 -0.073 0.000 1.049 94 L CA -2.435 52.402 54.840 -0.005 0.000 0.804 94 L CB 0.772 42.815 42.059 -0.028 0.000 1.195 94 L HN 0.277 nan 8.230 nan 0.000 0.428 95 P HA 0.016 nan 4.420 nan 0.000 0.264 95 P C -0.136 176.960 177.300 -0.339 0.000 1.193 95 P CA -0.162 62.870 63.100 -0.113 0.000 0.763 95 P CB 0.495 32.181 31.700 -0.023 0.000 0.810 96 K N 2.216 122.295 120.400 -0.536 0.000 2.476 96 K HA 0.075 4.395 4.320 0.000 0.000 0.196 96 K C 0.514 175.720 176.600 -2.322 0.000 1.025 96 K CA 0.532 56.160 56.287 -1.099 0.000 1.138 96 K CB -0.058 31.957 32.500 -0.807 0.000 0.860 96 K HN 0.637 nan 8.250 nan 0.000 0.515 97 H N -2.035 116.283 119.070 -1.253 0.000 3.956 97 H HA 0.136 4.692 4.556 0.000 0.000 0.368 97 H C 0.179 175.077 175.328 -0.717 0.000 1.624 97 H CA -0.525 54.767 56.048 -1.260 0.000 1.102 97 H CB 0.095 29.409 29.762 -0.747 0.000 1.471 97 H HN -0.126 nan 8.280 nan 0.000 0.741 98 Y N -0.077 120.133 120.300 -0.150 0.000 2.490 98 Y HA 0.379 4.929 4.550 0.000 0.000 0.281 98 Y C 1.012 176.855 175.900 -0.096 0.000 1.174 98 Y CA 0.211 58.166 58.100 -0.241 0.000 1.295 98 Y CB 0.562 38.541 38.460 -0.802 0.000 1.062 98 Y HN 0.325 nan 8.280 nan 0.000 0.522 99 A N 0.297 123.147 122.820 0.049 0.000 2.305 99 A HA 0.460 4.780 4.320 0.000 0.000 0.322 99 A C 0.193 177.813 177.584 0.061 0.000 1.187 99 A CA -0.632 51.448 52.037 0.072 0.000 0.825 99 A CB -0.095 18.934 19.000 0.048 0.000 1.164 99 A HN 0.624 nan 8.150 nan 0.000 0.498 100 N N 0.900 119.653 118.700 0.089 0.000 2.746 100 N HA -0.133 4.607 4.740 0.000 0.000 0.250 100 N C 0.280 175.867 175.510 0.129 0.000 1.055 100 N CA 0.761 53.864 53.050 0.089 0.000 0.699 100 N CB -0.407 38.111 38.487 0.052 0.000 0.919 100 N HN 0.715 nan 8.380 nan 0.000 0.548 101 Q N -0.469 119.439 119.800 0.180 0.000 2.281 101 Q HA 0.231 4.571 4.340 0.000 0.000 0.215 101 Q C 0.375 176.580 176.000 0.341 0.000 0.867 101 Q CA 0.333 56.289 55.803 0.254 0.000 0.940 101 Q CB 0.875 29.769 28.738 0.261 0.000 1.111 101 Q HN 0.552 nan 8.270 nan 0.000 0.513 102 L N 1.274 122.664 121.223 0.277 0.000 2.350 102 L HA 0.379 4.719 4.340 0.000 0.000 0.275 102 L C 0.309 177.271 176.870 0.154 0.000 1.099 102 L CA -0.483 54.548 54.840 0.319 0.000 0.808 102 L CB 0.818 43.015 42.059 0.231 0.000 1.149 102 L HN 0.056 nan 8.230 nan 0.000 0.442 103 M N 4.409 123.986 119.600 -0.039 0.000 2.220 103 M HA 0.309 4.789 4.480 0.000 0.000 0.343 103 M C -0.982 175.241 176.300 -0.129 0.000 1.470 103 M CA 0.029 55.134 55.300 -0.325 0.000 1.161 103 M CB 0.184 32.193 32.600 -0.984 0.000 1.737 103 M HN 0.452 nan 8.290 nan 0.000 0.464 104 L N 3.778 124.945 121.223 -0.093 0.000 2.375 104 L HA 0.610 4.950 4.340 0.000 0.000 0.268 104 L C 0.219 177.023 176.870 -0.110 0.000 1.058 104 L CA -0.789 53.996 54.840 -0.093 0.000 0.803 104 L CB 1.981 43.993 42.059 -0.079 0.000 1.212 104 L HN 0.760 nan 8.230 nan 0.000 0.451 105 S N -0.327 115.291 115.700 -0.136 0.000 2.593 105 S HA 0.545 5.015 4.470 0.000 0.000 0.297 105 S C -0.628 173.910 174.600 -0.103 0.000 1.112 105 S CA -0.993 57.147 58.200 -0.099 0.000 1.043 105 S CB 1.918 65.080 63.200 -0.062 0.000 1.054 105 S HN 0.558 nan 8.310 nan 0.000 0.516 106 E N 0.090 120.273 120.200 -0.028 0.000 2.250 106 E HA 0.251 4.601 4.350 0.000 0.000 0.265 106 E C -0.908 175.718 176.600 0.043 0.000 1.033 106 E CA -0.764 55.630 56.400 -0.011 0.000 0.888 106 E CB 0.780 30.507 29.700 0.044 0.000 1.151 106 E HN 0.676 nan 8.360 nan 0.000 0.412 107 W N 1.442 122.770 121.300 0.046 0.000 2.293 107 W HA -0.014 4.646 4.660 0.000 0.000 0.342 107 W C 0.235 176.756 176.519 0.003 0.000 1.274 107 W CA -0.256 57.111 57.345 0.038 0.000 1.290 107 W CB 0.214 29.543 29.460 -0.218 0.000 1.176 107 W HN 0.285 nan 8.180 nan 0.000 0.570 108 L N 6.297 127.715 121.223 0.325 0.000 2.363 108 L HA 0.204 4.545 4.340 0.000 0.000 0.286 108 L C -0.121 176.790 176.870 0.068 0.000 1.106 108 L CA 0.621 55.514 54.840 0.088 0.000 0.859 108 L CB -0.386 41.611 42.059 -0.102 0.000 1.223 108 L HN 0.550 nan 8.230 nan 0.000 0.446 109 I N 1.743 122.321 120.570 0.013 0.000 3.523 109 I HA 0.141 4.311 4.170 0.000 0.000 0.244 109 I C 0.416 176.498 176.117 -0.058 0.000 1.110 109 I CA -0.157 61.140 61.300 -0.006 0.000 1.517 109 I CB -0.060 37.921 38.000 -0.031 0.000 1.505 109 I HN 0.459 nan 8.210 nan 0.000 0.460 110 D N 3.354 123.716 120.400 -0.063 0.000 2.541 110 D HA 0.015 4.655 4.640 0.000 0.000 0.231 110 D C -0.089 176.125 176.300 -0.144 0.000 1.163 110 D CA 0.106 54.061 54.000 -0.074 0.000 1.077 110 D CB 0.112 40.889 40.800 -0.038 0.000 1.110 110 D HN -0.057 nan 8.370 nan 0.000 0.499 111 V N 4.756 124.566 119.914 -0.174 0.000 2.506 111 V HA 0.033 4.153 4.120 0.000 0.000 0.296 111 V C -2.141 173.800 176.094 -0.255 0.000 1.004 111 V CA -0.995 61.143 62.300 -0.270 0.000 1.150 111 V CB 0.067 31.756 31.823 -0.223 0.000 0.911 111 V HN 0.345 nan 8.190 nan 0.000 0.476 112 P HA 0.079 nan 4.420 nan 0.000 0.265 112 P C 0.841 178.064 177.300 -0.129 0.000 1.187 112 P CA 0.701 63.635 63.100 -0.277 0.000 0.766 112 P CB 0.630 31.945 31.700 -0.642 0.000 0.820 113 S N 1.011 116.704 115.700 -0.011 0.000 2.371 113 S HA -0.130 4.340 4.470 0.000 0.000 0.224 113 S C 0.936 175.568 174.600 0.053 0.000 1.029 113 S CA 1.100 59.310 58.200 0.018 0.000 0.978 113 S CB -0.622 62.603 63.200 0.042 0.000 0.833 113 S HN 0.585 nan 8.310 nan 0.000 0.466 114 D N 1.156 121.630 120.400 0.124 0.000 2.889 114 D HA 0.188 4.829 4.640 0.000 0.000 0.243 114 D C 1.098 177.547 176.300 0.248 0.000 1.270 114 D CA -0.402 53.703 54.000 0.174 0.000 0.838 114 D CB 0.280 41.206 40.800 0.209 0.000 1.040 114 D HN 0.322 nan 8.370 nan 0.000 0.480 115 L N 1.116 122.408 121.223 0.115 0.000 2.056 115 L HA 0.109 4.449 4.340 0.000 0.000 0.207 115 L C 2.204 179.200 176.870 0.210 0.000 1.078 115 L CA 1.923 56.809 54.840 0.077 0.000 0.749 115 L CB -0.670 41.293 42.059 -0.159 0.000 0.901 115 L HN 0.258 nan 8.230 nan 0.000 0.433 116 G N -1.667 107.217 108.800 0.140 0.000 2.625 116 G HA2 -0.218 3.742 3.960 0.000 0.000 0.214 116 G HA3 -0.218 3.742 3.960 0.000 0.000 0.214 116 G C 1.369 176.355 174.900 0.144 0.000 1.132 116 G CA 0.824 46.006 45.100 0.136 0.000 0.782 116 G HN 0.528 nan 8.290 nan 0.000 0.538 117 Q N -1.446 118.450 119.800 0.160 0.000 2.143 117 Q HA 0.209 4.549 4.340 0.000 0.000 0.242 117 Q C 1.543 177.606 176.000 0.105 0.000 0.790 117 Q CA 0.134 56.009 55.803 0.119 0.000 0.954 117 Q CB 0.497 29.290 28.738 0.092 0.000 1.155 117 Q HN 0.177 nan 8.270 nan 0.000 0.474 118 E N -1.030 119.273 120.200 0.173 0.000 2.514 118 E HA 0.155 4.505 4.350 0.000 0.000 0.215 118 E C -0.874 175.638 176.600 -0.147 0.000 0.946 118 E CA 0.182 56.580 56.400 -0.003 0.000 1.038 118 E CB 0.603 30.331 29.700 0.047 0.000 1.069 118 E HN 0.164 nan 8.360 nan 0.000 0.503 119 W N 1.128 122.435 121.300 0.011 0.000 2.762 119 W HA 0.576 5.236 4.660 0.000 0.000 0.355 119 W C 0.251 176.872 176.519 0.171 0.000 1.124 119 W CA -0.698 56.714 57.345 0.110 0.000 1.141 119 W CB 0.796 30.389 29.460 0.221 0.000 1.432 119 W HN -0.241 nan 8.180 nan 0.000 0.586 120 I N -0.333 120.528 120.570 0.486 0.000 2.994 120 I HA 0.797 4.967 4.170 0.000 0.000 0.306 120 I C -1.637 174.716 176.117 0.393 0.000 1.195 120 I CA -1.402 60.127 61.300 0.381 0.000 1.001 120 I CB 1.900 40.077 38.000 0.295 0.000 1.244 120 I HN 0.191 nan 8.210 nan 0.000 0.437 121 V N 4.515 124.580 119.914 0.252 0.000 2.604 121 V HA 0.628 4.748 4.120 0.000 0.000 0.305 121 V C -0.947 175.238 176.094 0.152 0.000 1.043 121 V CA -0.410 61.905 62.300 0.025 0.000 0.888 121 V CB 2.120 33.783 31.823 -0.266 0.000 0.995 121 V HN 0.584 nan 8.190 nan 0.000 0.429 122 V N 7.150 127.127 119.914 0.104 0.000 2.350 122 V HA 0.353 4.473 4.120 0.000 0.000 0.285 122 V C -0.016 176.136 176.094 0.095 0.000 1.014 122 V CA -0.676 61.692 62.300 0.113 0.000 0.831 122 V CB 1.680 33.541 31.823 0.063 0.000 1.000 122 V HN 0.688 nan 8.190 nan 0.000 0.433 123 V N 4.710 124.716 119.914 0.154 0.000 2.425 123 V HA 0.033 4.153 4.120 0.000 0.000 0.276 123 V C 0.543 176.603 176.094 -0.057 0.000 1.017 123 V CA -0.002 62.273 62.300 -0.041 0.000 1.062 123 V CB 0.002 31.633 31.823 -0.321 0.000 0.997 123 V HN 0.971 nan 8.190 nan 0.000 0.476 124 C N 8.524 127.787 119.300 -0.061 0.000 2.466 124 C HA 0.526 4.986 4.460 0.000 0.000 0.379 124 C C -1.774 173.011 174.990 -0.342 0.000 1.251 124 C CA -1.017 57.924 59.018 -0.128 0.000 2.263 124 C CB 0.666 28.485 27.740 0.132 0.000 2.511 124 C HN 0.647 nan 8.230 nan 0.000 0.573 125 P HA 0.350 nan 4.420 nan 0.000 0.283 125 P C -1.044 176.051 177.300 -0.342 0.000 1.271 125 P CA -0.434 62.127 63.100 -0.898 0.000 0.841 125 P CB 0.457 31.129 31.700 -1.714 0.000 1.122 126 V N 0.797 120.597 119.914 -0.191 0.000 2.508 126 V HA 0.587 4.707 4.120 0.000 0.000 0.281 126 V C 1.138 177.175 176.094 -0.096 0.000 1.041 126 V CA 1.299 63.554 62.300 -0.074 0.000 1.016 126 V CB -0.302 31.517 31.823 -0.007 0.000 0.984 126 V HN 1.050 nan 8.190 nan 0.000 0.478 127 G N 5.020 113.785 108.800 -0.060 0.000 2.452 127 G HA2 0.287 4.247 3.960 0.000 0.000 0.224 127 G HA3 0.287 4.247 3.960 0.000 0.000 0.224 127 G C -1.371 173.534 174.900 0.008 0.000 1.208 127 G CA -0.816 44.261 45.100 -0.038 0.000 0.946 127 G HN 0.460 nan 8.290 nan 0.000 0.481 128 K N 1.154 121.590 120.400 0.059 0.000 2.450 128 K HA 0.436 4.756 4.320 0.000 0.000 0.257 128 K C -0.327 176.340 176.600 0.112 0.000 0.953 128 K CA -0.879 55.460 56.287 0.086 0.000 0.844 128 K CB 2.036 34.608 32.500 0.120 0.000 1.103 128 K HN 0.257 nan 8.250 nan 0.000 0.429 129 R N 1.693 122.236 120.500 0.072 0.000 2.522 129 R HA 0.203 4.543 4.340 0.000 0.000 0.284 129 R C -0.373 176.018 176.300 0.152 0.000 1.032 129 R CA 0.279 56.437 56.100 0.097 0.000 1.049 129 R CB 0.860 31.185 30.300 0.041 0.000 0.956 129 R HN 0.779 nan 8.270 nan 0.000 0.422 130 A N 3.323 126.263 122.820 0.201 0.000 2.566 130 A HA 0.520 4.841 4.320 0.000 0.000 0.292 130 A C -1.529 176.191 177.584 0.226 0.000 1.112 130 A CA -0.741 51.431 52.037 0.224 0.000 0.707 130 A CB 1.621 20.781 19.000 0.266 0.000 1.302 130 A HN 0.521 nan 8.150 nan 0.000 0.409 131 L N 2.232 123.604 121.223 0.250 0.000 2.277 131 L HA 0.511 4.851 4.340 0.000 0.000 0.284 131 L C -0.998 176.014 176.870 0.235 0.000 1.028 131 L CA -0.328 54.669 54.840 0.260 0.000 0.835 131 L CB 0.576 42.827 42.059 0.321 0.000 1.215 131 L HN 0.536 nan 8.230 nan 0.000 0.425 132 I N 6.205 126.864 120.570 0.148 0.000 2.352 132 I HA 0.236 4.406 4.170 0.000 0.000 0.290 132 I C -0.285 175.873 176.117 0.068 0.000 1.036 132 I CA -0.317 61.022 61.300 0.065 0.000 1.336 132 I CB 1.303 39.335 38.000 0.053 0.000 1.407 132 I HN 0.236 nan 8.210 nan 0.000 0.497 133 V N 6.352 126.292 119.914 0.042 0.000 2.376 133 V HA 0.514 4.634 4.120 0.000 0.000 0.287 133 V C 0.321 176.376 176.094 -0.064 0.000 1.015 133 V CA -0.674 61.659 62.300 0.055 0.000 0.834 133 V CB 1.543 33.483 31.823 0.195 0.000 1.001 133 V HN 0.844 nan 8.190 nan 0.000 0.428 134 A N 4.490 127.258 122.820 -0.087 0.000 2.273 134 A HA 0.886 5.206 4.320 0.000 0.000 0.320 134 A C 0.097 177.639 177.584 -0.070 0.000 1.358 134 A CA -0.228 51.723 52.037 -0.142 0.000 0.910 134 A CB 0.577 19.444 19.000 -0.222 0.000 1.159 134 A HN 1.085 nan 8.150 nan 0.000 0.526 135 S N 1.546 117.208 115.700 -0.063 0.000 2.552 135 S HA 0.679 5.149 4.470 0.000 0.000 0.272 135 S C -0.135 174.440 174.600 -0.041 0.000 1.150 135 S CA -1.042 57.148 58.200 -0.017 0.000 0.849 135 S CB 0.897 64.102 63.200 0.008 0.000 1.113 135 S HN 0.911 nan 8.310 nan 0.000 0.458 136 R N 0.487 120.972 120.500 -0.025 0.000 3.641 136 R HA -0.146 4.194 4.340 0.000 0.000 0.286 136 R C 1.142 177.415 176.300 -0.045 0.000 1.153 136 R CA 0.943 57.024 56.100 -0.032 0.000 0.775 136 R CB -2.180 28.099 30.300 -0.035 0.000 1.215 136 R HN 2.221 nan 8.270 nan 0.000 0.474 137 G N -1.365 107.401 108.800 -0.055 0.000 2.157 137 G HA2 -0.324 3.636 3.960 0.000 0.000 0.248 137 G HA3 -0.324 3.636 3.960 0.000 0.000 0.248 137 G C -0.057 174.795 174.900 -0.080 0.000 0.979 137 G CA 0.282 45.346 45.100 -0.060 0.000 0.650 137 G HN 0.650 nan 8.290 nan 0.000 0.529 138 S N -1.207 114.428 115.700 -0.109 0.000 2.595 138 S HA 0.810 5.280 4.470 0.000 0.000 0.281 138 S C -0.501 173.948 174.600 -0.251 0.000 1.117 138 S CA 0.465 58.566 58.200 -0.165 0.000 0.873 138 S CB 2.014 65.125 63.200 -0.148 0.000 1.108 138 S HN 0.615 nan 8.310 nan 0.000 0.477 139 T N 2.707 117.001 114.554 -0.434 0.000 2.812 139 T HA 0.620 4.970 4.350 0.000 0.000 0.282 139 T C -1.024 173.120 174.700 -0.927 0.000 0.990 139 T CA -0.447 61.271 62.100 -0.637 0.000 0.960 139 T CB 1.447 69.883 68.868 -0.720 0.000 0.948 139 T HN 0.430 nan 8.240 nan 0.000 0.438 140 S N 1.924 117.274 115.700 -0.584 0.000 2.513 140 S HA 0.804 5.274 4.470 0.000 0.000 0.299 140 S C -0.518 173.816 174.600 -0.443 0.000 1.087 140 S CA -0.786 57.071 58.200 -0.572 0.000 1.012 140 S CB 1.634 64.495 63.200 -0.565 0.000 1.044 140 S HN 0.907 nan 8.310 nan 0.000 0.485 141 A N 2.587 125.174 122.820 -0.388 0.000 2.304 141 A HA 0.776 5.096 4.320 0.000 0.000 0.314 141 A C -1.437 175.924 177.584 -0.371 0.000 1.187 141 A CA -0.498 51.410 52.037 -0.214 0.000 0.810 141 A CB 0.290 19.282 19.000 -0.013 0.000 1.183 141 A HN 0.733 nan 8.150 nan 0.000 0.487 142 Y N 0.335 120.647 120.300 0.019 0.000 2.534 142 Y HA 0.655 5.205 4.550 0.000 0.000 0.329 142 Y C 1.274 177.249 175.900 0.124 0.000 1.154 142 Y CA -0.112 58.018 58.100 0.050 0.000 1.192 142 Y CB 1.740 40.232 38.460 0.053 0.000 1.275 142 Y HN 0.717 nan 8.280 nan 0.000 0.491 143 T N -1.766 112.984 114.554 0.327 0.000 2.897 143 T HA 0.252 4.602 4.350 0.000 0.000 0.278 143 T C 1.072 175.902 174.700 0.216 0.000 0.981 143 T CA -0.649 61.596 62.100 0.241 0.000 0.973 143 T CB 1.273 70.266 68.868 0.209 0.000 1.092 143 T HN 0.684 nan 8.240 nan 0.000 0.543 144 K N 0.444 120.934 120.400 0.151 0.000 2.127 144 K HA -0.083 4.237 4.320 0.000 0.000 0.208 144 K C 2.230 178.901 176.600 0.118 0.000 1.047 144 K CA 1.876 58.235 56.287 0.119 0.000 0.927 144 K CB -0.410 32.130 32.500 0.066 0.000 0.716 144 K HN 0.553 nan 8.250 nan 0.000 0.450 145 S N -1.072 114.703 115.700 0.125 0.000 2.607 145 S HA 0.092 4.562 4.470 0.000 0.000 0.224 145 S C 1.069 175.764 174.600 0.158 0.000 0.969 145 S CA 0.658 58.928 58.200 0.116 0.000 0.927 145 S CB 0.437 63.695 63.200 0.097 0.000 0.772 145 S HN 0.613 nan 8.310 nan 0.000 0.533 146 G N 0.979 109.906 108.800 0.213 0.000 2.143 146 G HA2 -0.320 3.640 3.960 0.000 0.000 0.249 146 G HA3 -0.320 3.640 3.960 0.000 0.000 0.249 146 G C -0.087 175.016 174.900 0.338 0.000 0.981 146 G CA 0.086 45.331 45.100 0.242 0.000 0.665 146 G HN 0.608 nan 8.290 nan 0.000 0.528 147 Y N 1.167 121.585 120.300 0.196 0.000 2.436 147 Y HA 0.515 5.065 4.550 0.000 0.000 0.343 147 Y C 1.080 177.066 175.900 0.145 0.000 1.008 147 Y CA -0.786 57.406 58.100 0.154 0.000 1.241 147 Y CB 0.392 38.900 38.460 0.080 0.000 1.153 147 Y HN 0.442 nan 8.280 nan 0.000 0.521 148 C N 7.060 126.134 119.300 -0.376 0.000 2.633 148 C HA 0.180 4.640 4.460 0.000 0.000 0.415 148 C C 1.159 175.798 174.990 -0.585 0.000 1.393 148 C CA -0.049 58.656 59.018 -0.523 0.000 1.700 148 C CB -1.175 26.267 27.740 -0.496 0.000 2.541 148 C HN 0.912 nan 8.230 nan 0.000 0.603 149 V N 5.410 125.174 119.914 -0.251 0.000 3.570 149 V HA 0.258 4.378 4.120 0.000 0.000 0.257 149 V C 0.625 176.661 176.094 -0.096 0.000 1.272 149 V CA 0.575 62.852 62.300 -0.039 0.000 1.079 149 V CB -0.633 31.225 31.823 0.057 0.000 0.829 149 V HN 0.917 nan 8.190 nan 0.000 0.454 150 N N 0.056 118.682 118.700 -0.124 0.000 2.647 150 N HA 0.312 5.052 4.740 0.000 0.000 0.259 150 N C -1.306 174.258 175.510 0.089 0.000 1.098 150 N CA -0.611 52.433 53.050 -0.010 0.000 0.984 150 N CB 1.615 40.050 38.487 -0.085 0.000 1.683 150 N HN 0.053 nan 8.380 nan 0.000 0.501 151 R N 2.119 122.674 120.500 0.092 0.000 2.589 151 R HA 0.672 5.012 4.340 0.000 0.000 0.293 151 R C -1.080 175.347 176.300 0.210 0.000 0.963 151 R CA -0.441 55.641 56.100 -0.031 0.000 0.905 151 R CB 1.235 31.465 30.300 -0.117 0.000 1.144 151 R HN 0.493 nan 8.270 nan 0.000 0.459 152 F N -2.322 117.612 119.950 -0.027 0.000 2.978 152 F HA 0.392 4.919 4.527 0.000 0.000 0.324 152 F C -1.014 174.818 175.800 0.054 0.000 1.157 152 F CA -1.200 56.835 58.000 0.058 0.000 0.879 152 F CB 1.044 40.148 39.000 0.174 0.000 1.364 152 F HN 0.302 nan 8.300 nan 0.000 0.465 153 S N 0.565 116.446 115.700 0.302 0.000 2.541 153 S HA 0.826 5.296 4.470 0.000 0.000 0.283 153 S C -0.719 174.072 174.600 0.319 0.000 1.196 153 S CA 0.324 58.625 58.200 0.168 0.000 1.062 153 S CB 0.839 64.116 63.200 0.127 0.000 1.009 153 S HN 1.379 nan 8.310 nan 0.000 0.502 154 S N 3.764 119.564 115.700 0.167 0.000 2.618 154 S HA 0.521 4.991 4.470 0.000 0.000 0.277 154 S C -0.105 174.533 174.600 0.064 0.000 1.138 154 S CA -0.906 57.426 58.200 0.220 0.000 0.844 154 S CB 0.889 64.237 63.200 0.247 0.000 1.127 154 S HN 0.607 nan 8.310 nan 0.000 0.474 155 L N 0.704 121.964 121.223 0.060 0.000 2.629 155 L HA 0.334 4.674 4.340 0.000 0.000 0.230 155 L C -0.481 176.327 176.870 -0.102 0.000 1.151 155 L CA -0.070 54.767 54.840 -0.005 0.000 0.924 155 L CB -0.333 41.748 42.059 0.038 0.000 1.137 155 L HN 0.518 nan 8.230 nan 0.000 0.457 156 L N 0.785 121.884 121.223 -0.207 0.000 2.426 156 L HA 0.154 4.494 4.340 0.000 0.000 0.271 156 L C -1.847 174.814 176.870 -0.349 0.000 1.169 156 L CA -1.317 53.299 54.840 -0.373 0.000 0.836 156 L CB -0.232 41.516 42.059 -0.519 0.000 1.112 156 L HN -0.196 nan 8.230 nan 0.000 0.465 157 P HA 0.041 nan 4.420 nan 0.000 0.247 157 P C 0.692 177.812 177.300 -0.300 0.000 1.147 157 P CA 1.006 63.877 63.100 -0.381 0.000 0.964 157 P CB 0.099 31.459 31.700 -0.567 0.000 0.944 158 G N 2.501 111.185 108.800 -0.193 0.000 2.192 158 G HA2 -0.135 3.825 3.960 0.000 0.000 0.193 158 G HA3 -0.135 3.825 3.960 0.000 0.000 0.193 158 G C 0.775 175.600 174.900 -0.126 0.000 0.999 158 G CA -0.165 44.855 45.100 -0.132 0.000 0.659 158 G HN 0.669 nan 8.290 nan 0.000 0.503 159 G N 0.493 109.202 108.800 -0.153 0.000 3.575 159 G HA2 0.467 4.427 3.960 0.000 0.000 0.273 159 G HA3 0.467 4.427 3.960 0.000 0.000 0.273 159 G C 0.171 175.010 174.900 -0.101 0.000 1.053 159 G CA 0.591 45.599 45.100 -0.154 0.000 0.803 159 G HN 0.951 nan 8.290 nan 0.000 0.528 160 N N -1.220 117.435 118.700 -0.074 0.000 2.242 160 N HA 0.243 4.983 4.740 0.000 0.000 0.292 160 N C 0.376 175.864 175.510 -0.037 0.000 1.125 160 N CA -0.863 52.165 53.050 -0.038 0.000 0.783 160 N CB 1.497 39.973 38.487 -0.019 0.000 1.558 160 N HN -0.153 nan 8.380 nan 0.000 0.472 161 R N 0.276 120.763 120.500 -0.023 0.000 2.193 161 R HA -0.007 4.333 4.340 0.000 0.000 0.229 161 R C 0.163 176.451 176.300 -0.020 0.000 1.110 161 R CA 0.936 57.023 56.100 -0.022 0.000 0.988 161 R CB -0.048 30.244 30.300 -0.014 0.000 0.871 161 R HN 0.432 nan 8.270 nan 0.000 0.458 162 R N 1.377 121.866 120.500 -0.019 0.000 3.235 162 R HA 0.192 4.532 4.340 0.000 0.000 0.232 162 R C -0.160 176.124 176.300 -0.026 0.000 1.475 162 R CA -0.079 56.011 56.100 -0.018 0.000 1.405 162 R CB 0.056 30.349 30.300 -0.012 0.000 1.266 162 R HN 0.151 nan 8.270 nan 0.000 0.650 163 N N -0.604 118.077 118.700 -0.031 0.000 3.439 163 N HA 0.101 4.841 4.740 0.000 0.000 0.313 163 N C -1.317 174.172 175.510 -0.035 0.000 1.598 163 N CA -0.523 52.503 53.050 -0.040 0.000 0.830 163 N CB 2.039 40.490 38.487 -0.059 0.000 1.849 163 N HN 0.157 nan 8.380 nan 0.000 0.598 164 S N 0.019 115.694 115.700 -0.042 0.000 2.416 164 S HA 0.122 4.592 4.470 0.000 0.000 0.287 164 S C 0.353 174.939 174.600 -0.024 0.000 1.139 164 S CA -0.085 58.096 58.200 -0.033 0.000 1.058 164 S CB -0.318 62.857 63.200 -0.041 0.000 0.967 164 S HN 0.437 nan 8.310 nan 0.000 0.495 165 T N 3.941 118.485 114.554 -0.017 0.000 3.467 165 T HA 0.515 4.865 4.350 0.000 0.000 0.232 165 T C 0.124 174.820 174.700 -0.006 0.000 0.876 165 T CA 0.077 62.170 62.100 -0.011 0.000 0.939 165 T CB -0.974 67.886 68.868 -0.013 0.000 1.165 165 T HN 0.742 nan 8.240 nan 0.000 0.615 166 A N 2.575 125.392 122.820 -0.005 0.000 3.448 166 A HA 0.479 4.799 4.320 0.000 0.000 0.232 166 A C 0.204 177.786 177.584 -0.004 0.000 1.018 166 A CA -0.772 51.263 52.037 -0.003 0.000 0.996 166 A CB -0.091 18.904 19.000 -0.008 0.000 1.283 166 A HN 0.564 nan 8.150 nan 0.000 0.586 167 K N 0.698 121.118 120.400 0.033 0.000 4.387 167 K HA -0.165 4.156 4.320 0.000 0.000 0.290 167 K C -0.957 175.577 176.600 -0.110 0.000 0.936 167 K CA 1.128 57.457 56.287 0.069 0.000 0.890 167 K CB -0.724 31.818 32.500 0.069 0.000 1.617 167 K HN 0.612 nan 8.250 nan 0.000 0.437 168 D N 1.911 122.248 120.400 -0.106 0.000 2.472 168 D HA 0.192 4.832 4.640 0.000 0.000 0.248 168 D C -1.008 175.164 176.300 -0.215 0.000 1.271 168 D CA -0.439 53.403 54.000 -0.264 0.000 0.888 168 D CB 0.318 41.023 40.800 -0.159 0.000 1.337 168 D HN 0.285 nan 8.370 nan 0.000 0.526 169 Y N -0.819 119.396 120.300 -0.141 0.000 2.587 169 Y HA 0.846 5.396 4.550 0.000 0.000 0.337 169 Y C -0.196 175.597 175.900 -0.179 0.000 1.065 169 Y CA -1.050 56.962 58.100 -0.146 0.000 1.126 169 Y CB 1.345 39.753 38.460 -0.087 0.000 1.279 169 Y HN -0.092 nan 8.280 nan 0.000 0.489 170 T N 2.922 117.467 114.554 -0.014 0.000 2.886 170 T HA 0.645 4.995 4.350 0.000 0.000 0.292 170 T C -0.917 173.783 174.700 -0.001 0.000 1.012 170 T CA -0.590 61.436 62.100 -0.123 0.000 0.982 170 T CB 1.099 69.719 68.868 -0.412 0.000 1.018 170 T HN 0.590 nan 8.240 nan 0.000 0.451 171 I N 3.686 124.278 120.570 0.036 0.000 2.468 171 I HA 0.449 4.619 4.170 0.000 0.000 0.285 171 I C -0.937 175.180 176.117 -0.001 0.000 1.039 171 I CA -0.746 60.580 61.300 0.044 0.000 1.074 171 I CB 1.404 39.454 38.000 0.083 0.000 1.228 171 I HN 0.302 nan 8.210 nan 0.000 0.436 172 L N 4.543 125.781 121.223 0.025 0.000 2.354 172 L HA 0.523 4.863 4.340 0.000 0.000 0.269 172 L C -0.782 176.139 176.870 0.085 0.000 1.005 172 L CA -0.737 54.129 54.840 0.043 0.000 0.819 172 L CB 2.408 44.519 42.059 0.086 0.000 1.311 172 L HN 0.474 nan 8.230 nan 0.000 0.423 173 D N 1.554 122.005 120.400 0.085 0.000 2.412 173 D HA 0.420 5.060 4.640 0.000 0.000 0.224 173 D C -1.040 175.380 176.300 0.200 0.000 1.093 173 D CA -0.008 54.091 54.000 0.166 0.000 0.850 173 D CB 0.788 41.720 40.800 0.219 0.000 1.046 173 D HN 0.396 nan 8.370 nan 0.000 0.507 174 C N 3.336 122.772 119.300 0.226 0.000 2.913 174 C HA 0.629 5.089 4.460 0.000 0.000 0.322 174 C C -0.050 175.089 174.990 0.249 0.000 1.292 174 C CA -0.888 58.287 59.018 0.263 0.000 1.649 174 C CB 1.291 29.243 27.740 0.353 0.000 2.139 174 C HN 0.521 nan 8.230 nan 0.000 0.475 175 I N 1.393 122.104 120.570 0.235 0.000 2.410 175 I HA 0.245 4.415 4.170 0.000 0.000 0.286 175 I C -1.181 175.032 176.117 0.160 0.000 1.009 175 I CA -0.378 61.018 61.300 0.161 0.000 1.111 175 I CB 1.007 39.032 38.000 0.042 0.000 1.262 175 I HN 0.651 nan 8.210 nan 0.000 0.443 176 Y N 7.640 127.922 120.300 -0.030 0.000 2.350 176 Y HA 0.297 4.847 4.550 0.000 0.000 0.340 176 Y C -0.052 175.738 175.900 -0.184 0.000 1.006 176 Y CA -0.173 57.742 58.100 -0.308 0.000 1.166 176 Y CB 0.724 38.794 38.460 -0.650 0.000 1.168 176 Y HN 0.533 nan 8.280 nan 0.000 0.502 177 N N 5.403 123.562 118.700 -0.902 0.000 2.419 177 N HA 0.093 4.833 4.740 0.000 0.000 0.277 177 N C 0.167 175.156 175.510 -0.868 0.000 1.006 177 N CA -0.101 52.605 53.050 -0.573 0.000 0.923 177 N CB 1.270 39.689 38.487 -0.114 0.000 1.140 177 N HN 0.915 nan 8.380 nan 0.000 0.488 178 E N 2.002 121.974 120.200 -0.380 0.000 2.076 178 E HA -0.060 4.290 4.350 0.000 0.000 0.190 178 E C 1.568 178.118 176.600 -0.083 0.000 0.979 178 E CA 0.809 57.127 56.400 -0.136 0.000 0.807 178 E CB 0.331 30.064 29.700 0.054 0.000 0.761 178 E HN 0.433 nan 8.360 nan 0.000 0.454 179 V N 2.308 122.183 119.914 -0.064 0.000 2.407 179 V HA -0.197 3.923 4.120 0.000 0.000 0.248 179 V C 1.322 177.398 176.094 -0.029 0.000 1.055 179 V CA 1.488 63.776 62.300 -0.021 0.000 1.049 179 V CB -0.332 31.495 31.823 0.006 0.000 0.662 179 V HN 0.231 nan 8.190 nan 0.000 0.455 180 N N -0.447 118.222 118.700 -0.053 0.000 2.270 180 N HA 0.066 4.806 4.740 0.000 0.000 0.198 180 N C 0.363 175.804 175.510 -0.116 0.000 1.117 180 N CA -0.025 53.002 53.050 -0.039 0.000 0.845 180 N CB 0.040 38.564 38.487 0.063 0.000 0.980 180 N HN 0.534 nan 8.380 nan 0.000 0.486 181 Q N 0.211 119.919 119.800 -0.153 0.000 2.402 181 Q HA -0.169 4.171 4.340 0.000 0.000 0.356 181 Q C -0.795 175.126 176.000 -0.131 0.000 1.344 181 Q CA 0.718 56.474 55.803 -0.078 0.000 1.062 181 Q CB -1.797 26.935 28.738 -0.010 0.000 1.268 181 Q HN 0.168 nan 8.270 nan 0.000 0.383 182 T N 0.345 114.635 114.554 -0.440 0.000 2.881 182 T HA 0.424 4.774 4.350 0.000 0.000 0.290 182 T C -0.943 173.325 174.700 -0.719 0.000 1.000 182 T CA -0.552 61.238 62.100 -0.517 0.000 0.978 182 T CB 0.630 69.097 68.868 -0.668 0.000 0.997 182 T HN 0.120 nan 8.240 nan 0.000 0.443 183 Y N 2.295 122.264 120.300 -0.552 0.000 2.452 183 Y HA 0.310 4.860 4.550 0.000 0.000 0.348 183 Y C -0.163 175.488 175.900 -0.415 0.000 0.985 183 Y CA -0.615 57.209 58.100 -0.461 0.000 1.214 183 Y CB 0.225 38.194 38.460 -0.819 0.000 1.136 183 Y HN 0.581 nan 8.280 nan 0.000 0.523 184 Y N 2.682 122.996 120.300 0.023 0.000 2.556 184 Y HA 0.242 4.792 4.550 0.000 0.000 0.352 184 Y C 0.168 176.121 175.900 0.089 0.000 1.006 184 Y CA -0.734 57.382 58.100 0.027 0.000 1.277 184 Y CB 0.167 38.574 38.460 -0.089 0.000 1.136 184 Y HN 0.249 nan 8.280 nan 0.000 0.523 185 V N 6.030 126.080 119.914 0.226 0.000 2.458 185 V HA -0.154 3.966 4.120 0.000 0.000 0.287 185 V C 0.953 177.099 176.094 0.086 0.000 1.009 185 V CA 0.378 62.786 62.300 0.181 0.000 1.091 185 V CB 0.577 32.485 31.823 0.142 0.000 0.960 185 V HN 0.756 nan 8.190 nan 0.000 0.476 186 L N 3.641 124.928 121.223 0.106 0.000 2.408 186 L HA 0.435 4.775 4.340 0.000 0.000 0.215 186 L C 0.642 177.545 176.870 0.056 0.000 1.081 186 L CA 1.400 56.283 54.840 0.073 0.000 0.840 186 L CB 0.201 42.361 42.059 0.169 0.000 1.002 186 L HN 0.813 nan 8.230 nan 0.000 0.468 187 D N -2.437 118.030 120.400 0.112 0.000 2.792 187 D HA 0.303 4.943 4.640 0.000 0.000 0.335 187 D C -1.832 174.483 176.300 0.024 0.000 1.353 187 D CA -0.125 53.971 54.000 0.159 0.000 0.839 187 D CB 1.858 42.846 40.800 0.313 0.000 1.396 187 D HN -0.250 nan 8.370 nan 0.000 0.479 188 V N 2.330 122.205 119.914 -0.064 0.000 2.697 188 V HA 0.335 4.455 4.120 0.000 0.000 0.300 188 V C 0.202 176.123 176.094 -0.289 0.000 1.115 188 V CA -0.525 61.684 62.300 -0.152 0.000 0.912 188 V CB 1.450 33.181 31.823 -0.153 0.000 1.024 188 V HN 0.593 nan 8.190 nan 0.000 0.431 189 M N 4.402 123.759 119.600 -0.404 0.000 2.313 189 M HA 0.515 4.995 4.480 0.000 0.000 0.273 189 M C 0.097 176.188 176.300 -0.348 0.000 1.049 189 M CA 0.098 54.997 55.300 -0.670 0.000 1.004 189 M CB 0.015 31.811 32.600 -1.339 0.000 1.461 189 M HN 0.550 nan 8.290 nan 0.000 0.514 190 C N 1.629 120.907 119.300 -0.036 0.000 3.050 190 C HA 0.619 5.079 4.460 0.000 0.000 0.416 190 C C -2.253 172.890 174.990 0.255 0.000 0.994 190 C CA -0.543 58.596 59.018 0.201 0.000 1.222 190 C CB 1.038 28.904 27.740 0.211 0.000 1.612 190 C HN 0.719 nan 8.230 nan 0.000 0.550 191 W N 6.031 127.425 121.300 0.156 0.000 2.915 191 W HA 0.487 5.147 4.660 0.000 0.000 0.337 191 W C 0.224 176.830 176.519 0.145 0.000 1.102 191 W CA -0.709 56.708 57.345 0.120 0.000 1.224 191 W CB 1.285 30.847 29.460 0.171 0.000 1.416 191 W HN 0.964 nan 8.180 nan 0.000 0.503 192 R N 2.928 123.241 120.500 -0.311 0.000 3.211 192 R HA -0.232 4.108 4.340 0.000 0.000 0.240 192 R C 0.917 177.072 176.300 -0.242 0.000 0.915 192 R CA 1.378 57.363 56.100 -0.193 0.000 0.621 192 R CB -1.804 28.563 30.300 0.112 0.000 1.008 192 R HN 0.998 nan 8.270 nan 0.000 0.471 193 G N -0.712 107.764 108.800 -0.540 0.000 2.143 193 G HA2 -0.287 3.673 3.960 0.000 0.000 0.249 193 G HA3 -0.287 3.673 3.960 0.000 0.000 0.249 193 G C -0.228 174.198 174.900 -0.790 0.000 0.981 193 G CA 0.341 44.830 45.100 -1.019 0.000 0.665 193 G HN 0.632 nan 8.290 nan 0.000 0.528 194 H N 0.125 119.162 119.070 -0.055 0.000 2.658 194 H HA 0.361 4.917 4.556 0.000 0.000 0.337 194 H C -2.667 172.747 175.328 0.143 0.000 1.009 194 H CA -1.840 54.231 56.048 0.039 0.000 1.231 194 H CB 2.084 31.851 29.762 0.009 0.000 1.508 194 H HN 0.061 nan 8.280 nan 0.000 0.517 195 P HA 0.001 nan 4.420 nan 0.000 0.267 195 P C 0.096 177.461 177.300 0.107 0.000 1.205 195 P CA 0.366 63.632 63.100 0.276 0.000 0.765 195 P CB 0.312 32.225 31.700 0.356 0.000 0.828 196 F N 0.723 120.641 119.950 -0.054 0.000 2.678 196 F HA 0.145 4.672 4.527 0.000 0.000 0.305 196 F C 1.643 177.380 175.800 -0.105 0.000 1.090 196 F CA 0.079 58.026 58.000 -0.089 0.000 1.272 196 F CB -0.159 38.770 39.000 -0.117 0.000 1.060 196 F HN 0.299 nan 8.300 nan 0.000 0.576 197 Y N 0.416 120.686 120.300 -0.051 0.000 2.102 197 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 197 Y C 1.552 177.329 175.900 -0.206 0.000 1.178 197 Y CA 1.393 59.332 58.100 -0.269 0.000 1.146 197 Y CB -0.572 37.296 38.460 -0.988 0.000 0.968 197 Y HN -0.057 nan 8.280 nan 0.000 0.504 198 D N -0.204 120.155 120.400 -0.068 0.000 2.652 198 D HA 0.094 4.735 4.640 0.000 0.000 0.247 198 D C -0.586 175.854 176.300 0.233 0.000 1.232 198 D CA 0.446 54.407 54.000 -0.066 0.000 0.863 198 D CB -0.647 40.091 40.800 -0.103 0.000 1.023 198 D HN 0.134 nan 8.370 nan 0.000 0.474 199 C N 0.417 119.925 119.300 0.346 0.000 2.626 199 C HA 0.278 4.738 4.460 0.000 0.000 0.310 199 C C 0.400 175.461 174.990 0.118 0.000 1.191 199 C CA -1.171 57.965 59.018 0.197 0.000 1.517 199 C CB 1.931 29.802 27.740 0.218 0.000 2.102 199 C HN 0.233 nan 8.230 nan 0.000 0.479 200 Q N 1.100 120.872 119.800 -0.047 0.000 2.330 200 Q HA 0.068 4.408 4.340 0.000 0.000 0.279 200 Q C 1.148 177.124 176.000 -0.040 0.000 1.024 200 Q CA 0.373 56.105 55.803 -0.119 0.000 0.900 200 Q CB 0.705 29.367 28.738 -0.127 0.000 1.221 200 Q HN 0.806 nan 8.270 nan 0.000 0.396 201 T N 1.937 116.405 114.554 -0.144 0.000 2.649 201 T HA -0.273 4.077 4.350 0.000 0.000 0.268 201 T C 1.321 175.763 174.700 -0.429 0.000 1.036 201 T CA 1.668 63.537 62.100 -0.385 0.000 1.157 201 T CB -0.236 68.340 68.868 -0.488 0.000 0.861 201 T HN 0.738 nan 8.240 nan 0.000 0.445 202 D N 0.052 120.312 120.400 -0.234 0.000 2.303 202 D HA -0.201 4.439 4.640 0.000 0.000 0.190 202 D C 1.839 178.183 176.300 0.074 0.000 1.011 202 D CA 1.688 55.641 54.000 -0.077 0.000 0.860 202 D CB -0.346 40.436 40.800 -0.030 0.000 0.961 202 D HN 0.388 nan 8.370 nan 0.000 0.453 203 F N 1.406 121.356 119.950 -0.000 0.000 2.075 203 F HA -0.073 4.454 4.527 0.000 0.000 0.297 203 F C 2.779 178.734 175.800 0.258 0.000 1.113 203 F CA 1.477 59.558 58.000 0.134 0.000 1.218 203 F CB -0.307 38.744 39.000 0.086 0.000 0.984 203 F HN -0.123 nan 8.300 nan 0.000 0.472 204 R N -0.328 120.307 120.500 0.225 0.000 2.113 204 R HA -0.242 4.099 4.340 0.000 0.000 0.244 204 R C 2.496 178.910 176.300 0.189 0.000 1.142 204 R CA 2.306 58.496 56.100 0.150 0.000 0.953 204 R CB -1.033 29.333 30.300 0.110 0.000 0.860 204 R HN 0.374 nan 8.270 nan 0.000 0.438 205 F N -0.920 119.033 119.950 0.006 0.000 2.102 205 F HA -0.292 4.235 4.527 0.000 0.000 0.298 205 F C 2.482 178.311 175.800 0.049 0.000 1.105 205 F CA 0.702 58.709 58.000 0.011 0.000 1.239 205 F CB -0.501 38.475 39.000 -0.041 0.000 0.991 205 F HN 0.134 nan 8.300 nan 0.000 0.474 206 Y N 0.258 120.613 120.300 0.091 0.000 2.081 206 Y HA -0.358 4.192 4.550 0.000 0.000 0.280 206 Y C 2.515 178.352 175.900 -0.105 0.000 1.163 206 Y CA 1.856 59.935 58.100 -0.035 0.000 1.135 206 Y CB -0.974 37.432 38.460 -0.090 0.000 0.970 206 Y HN 0.196 nan 8.280 nan 0.000 0.498 207 W N 1.023 122.027 121.300 -0.493 0.000 2.350 207 W HA -0.295 4.365 4.660 0.000 0.000 0.289 207 W C 1.946 178.061 176.519 -0.673 0.000 1.215 207 W CA 2.031 58.967 57.345 -0.683 0.000 1.236 207 W CB -0.252 28.800 29.460 -0.680 0.000 1.130 207 W HN 0.309 nan 8.180 nan 0.000 0.541 208 M N -0.597 118.796 119.600 -0.345 0.000 2.062 208 M HA -0.226 4.254 4.480 0.000 0.000 0.259 208 M C 1.429 177.411 176.300 -0.530 0.000 1.076 208 M CA 1.799 56.830 55.300 -0.448 0.000 1.122 208 M CB -1.259 31.161 32.600 -0.300 0.000 1.312 208 M HN -0.125 nan 8.290 nan 0.000 0.412 209 H N -1.090 117.744 119.070 -0.393 0.000 2.562 209 H HA 0.048 4.604 4.556 0.000 0.000 0.274 209 H C 1.635 176.700 175.328 -0.438 0.000 1.038 209 H CA 0.564 56.407 56.048 -0.342 0.000 1.161 209 H CB -0.111 29.501 29.762 -0.249 0.000 1.318 209 H HN 0.219 nan 8.280 nan 0.000 0.617 210 S N -0.952 114.409 115.700 -0.565 0.000 2.631 210 S HA 0.120 4.590 4.470 0.000 0.000 0.246 210 S C 1.429 175.610 174.600 -0.698 0.000 1.068 210 S CA -0.059 57.737 58.200 -0.672 0.000 0.995 210 S CB 0.390 62.939 63.200 -1.085 0.000 0.944 210 S HN 0.071 nan 8.310 nan 0.000 0.529 211 K N 0.745 120.636 120.400 -0.850 0.000 2.425 211 K HA 0.507 4.827 4.320 0.000 0.000 0.201 211 K C 1.361 177.604 176.600 -0.595 0.000 1.128 211 K CA 0.098 55.860 56.287 -0.876 0.000 1.000 211 K CB -0.009 31.583 32.500 -1.513 0.000 0.961 211 K HN 0.242 nan 8.250 nan 0.000 0.555 212 L N 0.881 121.794 121.223 -0.516 0.000 2.023 212 L HA -0.034 4.306 4.340 0.000 0.000 0.205 212 L C -0.845 175.933 176.870 -0.153 0.000 1.073 212 L CA 1.212 55.891 54.840 -0.268 0.000 0.745 212 L CB -1.018 40.888 42.059 -0.255 0.000 0.900 212 L HN -0.005 nan 8.230 nan 0.000 0.435 213 P HA -0.121 nan 4.420 nan 0.000 0.230 213 P C 0.572 177.812 177.300 -0.099 0.000 1.158 213 P CA 1.049 64.082 63.100 -0.111 0.000 0.769 213 P CB 0.008 31.637 31.700 -0.117 0.000 0.807 214 E N -0.284 119.835 120.200 -0.135 0.000 2.403 214 E HA 0.048 4.398 4.350 0.000 0.000 0.188 214 E C 0.011 176.584 176.600 -0.045 0.000 1.056 214 E CA 0.136 56.474 56.400 -0.104 0.000 0.892 214 E CB 0.098 29.705 29.700 -0.156 0.000 1.049 214 E HN 0.317 nan 8.360 nan 0.000 0.465 215 E N 1.540 121.729 120.200 -0.018 0.000 2.133 215 E HA 0.074 4.424 4.350 0.000 0.000 0.274 215 E C 0.728 177.338 176.600 0.016 0.000 0.930 215 E CA -0.266 56.150 56.400 0.025 0.000 0.770 215 E CB 1.320 31.063 29.700 0.072 0.000 1.104 215 E HN 0.077 nan 8.360 nan 0.000 0.403 216 E N 2.354 122.563 120.200 0.014 0.000 2.520 216 E HA -0.251 4.099 4.350 0.000 0.000 0.248 216 E C 0.877 177.486 176.600 0.016 0.000 0.958 216 E CA 2.236 58.643 56.400 0.011 0.000 1.105 216 E CB -0.221 29.487 29.700 0.012 0.000 1.086 216 E HN 0.666 nan 8.360 nan 0.000 0.523 217 G N -0.238 108.578 108.800 0.027 0.000 4.432 217 G HA2 0.258 4.218 3.960 0.000 0.000 0.294 217 G HA3 0.258 4.218 3.960 0.000 0.000 0.294 217 G C 0.773 175.709 174.900 0.061 0.000 1.141 217 G CA -0.169 44.951 45.100 0.034 0.000 0.895 217 G HN 0.117 nan 8.290 nan 0.000 0.548 218 L N 0.860 122.126 121.223 0.071 0.000 2.187 218 L HA 0.139 4.479 4.340 0.000 0.000 0.213 218 L C 2.080 179.047 176.870 0.161 0.000 1.100 218 L CA 2.099 57.013 54.840 0.123 0.000 0.765 218 L CB -0.072 42.050 42.059 0.105 0.000 0.904 218 L HN 0.169 nan 8.230 nan 0.000 0.437 219 G N -0.881 107.977 108.800 0.096 0.000 3.448 219 G HA2 0.186 4.146 3.960 0.000 0.000 0.261 219 G HA3 0.186 4.146 3.960 0.000 0.000 0.261 219 G C 0.077 175.004 174.900 0.046 0.000 1.173 219 G CA -0.218 44.926 45.100 0.074 0.000 0.835 219 G HN 0.401 nan 8.290 nan 0.000 0.534 220 E N -0.434 119.798 120.200 0.053 0.000 2.383 220 E HA 0.338 4.688 4.350 0.000 0.000 0.275 220 E C -0.933 175.681 176.600 0.024 0.000 0.918 220 E CA -0.857 55.558 56.400 0.026 0.000 0.764 220 E CB 2.236 31.947 29.700 0.017 0.000 1.252 220 E HN 0.037 nan 8.360 nan 0.000 0.449 221 K N 1.771 122.166 120.400 -0.008 0.000 2.276 221 K HA 0.338 4.658 4.320 0.000 0.000 0.285 221 K C -0.839 175.746 176.600 -0.025 0.000 1.062 221 K CA 0.128 56.395 56.287 -0.034 0.000 0.918 221 K CB 0.674 33.128 32.500 -0.076 0.000 1.055 221 K HN 0.637 nan 8.250 nan 0.000 0.477 222 T N -0.438 114.107 114.554 -0.016 0.000 2.731 222 T HA 0.183 4.533 4.350 0.000 0.000 0.300 222 T C 0.819 175.515 174.700 -0.006 0.000 1.283 222 T CA -0.947 61.148 62.100 -0.008 0.000 1.005 222 T CB 1.109 69.982 68.868 0.009 0.000 1.420 222 T HN 0.588 nan 8.240 nan 0.000 0.503 223 K N -0.536 119.864 120.400 -0.000 0.000 2.063 223 K HA -0.047 4.273 4.320 0.000 0.000 0.208 223 K C 1.767 178.385 176.600 0.031 0.000 1.048 223 K CA 1.462 57.754 56.287 0.007 0.000 0.928 223 K CB -0.356 32.148 32.500 0.007 0.000 0.713 223 K HN 0.443 nan 8.250 nan 0.000 0.442 224 L N 0.770 122.016 121.223 0.038 0.000 2.509 224 L HA 0.089 4.429 4.340 0.000 0.000 0.222 224 L C -0.156 176.771 176.870 0.094 0.000 1.123 224 L CA 0.877 55.751 54.840 0.056 0.000 0.856 224 L CB 0.009 42.090 42.059 0.038 0.000 0.985 224 L HN 0.194 nan 8.230 nan 0.000 0.456 225 N N -1.379 117.378 118.700 0.095 0.000 2.726 225 N HA 0.252 4.992 4.740 0.000 0.000 0.253 225 N C -2.242 173.329 175.510 0.102 0.000 1.530 225 N CA -1.097 52.044 53.050 0.151 0.000 0.772 225 N CB 0.992 39.563 38.487 0.141 0.000 1.220 225 N HN -0.187 nan 8.380 nan 0.000 0.508 226 P HA -0.048 nan 4.420 nan 0.000 0.216 226 P C -0.616 176.462 177.300 -0.370 0.000 1.150 226 P CA 1.253 64.237 63.100 -0.194 0.000 0.837 226 P CB 0.119 31.660 31.700 -0.266 0.000 0.786 227 F N -0.148 119.816 119.950 0.023 0.000 2.411 227 F HA 0.288 4.815 4.527 0.000 0.000 0.352 227 F C 0.883 176.684 175.800 0.003 0.000 1.123 227 F CA -1.054 56.925 58.000 -0.035 0.000 1.044 227 F CB 0.917 39.852 39.000 -0.108 0.000 1.135 227 F HN -0.461 nan 8.300 nan 0.000 0.461 228 K N 4.008 124.454 120.400 0.076 0.000 2.383 228 K HA 0.212 4.532 4.320 0.000 0.000 0.286 228 K C -1.029 175.548 176.600 -0.039 0.000 1.051 228 K CA -0.019 56.297 56.287 0.050 0.000 0.974 228 K CB 0.480 32.967 32.500 -0.022 0.000 0.968 228 K HN 0.425 nan 8.250 nan 0.000 0.475 229 F N 2.707 122.700 119.950 0.071 0.000 2.390 229 F HA 0.160 4.687 4.527 0.000 0.000 0.361 229 F C 0.163 175.947 175.800 -0.028 0.000 1.124 229 F CA -0.597 57.432 58.000 0.049 0.000 1.149 229 F CB 0.992 40.045 39.000 0.088 0.000 1.160 229 F HN 0.100 nan 8.300 nan 0.000 0.501 230 V N 3.241 123.160 119.914 0.008 0.000 2.540 230 V HA 0.580 4.701 4.120 0.000 0.000 0.302 230 V C 0.358 176.493 176.094 0.068 0.000 1.035 230 V CA -1.018 61.282 62.300 0.001 0.000 0.873 230 V CB 1.697 33.477 31.823 -0.073 0.000 0.992 230 V HN 0.819 nan 8.190 nan 0.000 0.428 231 G N 4.270 113.067 108.800 -0.005 0.000 2.370 231 G HA2 0.521 4.481 3.960 0.000 0.000 0.272 231 G HA3 0.521 4.481 3.960 0.000 0.000 0.272 231 G C -0.457 174.441 174.900 -0.003 0.000 1.208 231 G CA -0.500 44.519 45.100 -0.136 0.000 0.856 231 G HN 0.631 nan 8.290 nan 0.000 0.500 232 L N 2.396 123.646 121.223 0.045 0.000 2.360 232 L HA 0.188 4.528 4.340 0.000 0.000 0.276 232 L C 0.920 177.893 176.870 0.172 0.000 1.121 232 L CA -0.356 54.571 54.840 0.145 0.000 0.845 232 L CB 0.804 42.908 42.059 0.075 0.000 1.143 232 L HN 0.493 nan 8.230 nan 0.000 0.452 233 K N 2.708 123.209 120.400 0.167 0.000 2.230 233 K HA 0.121 4.441 4.320 0.000 0.000 0.253 233 K C -0.371 175.969 176.600 -0.432 0.000 1.008 233 K CA -0.181 56.039 56.287 -0.113 0.000 0.910 233 K CB 0.374 32.737 32.500 -0.228 0.000 0.994 233 K HN 0.654 nan 8.250 nan 0.000 0.495 234 N N -0.412 117.823 118.700 -0.776 0.000 2.405 234 N HA 0.604 5.344 4.740 0.000 0.000 0.285 234 N C -1.359 173.600 175.510 -0.918 0.000 1.262 234 N CA -0.828 51.819 53.050 -0.672 0.000 0.773 234 N CB 0.976 39.280 38.487 -0.304 0.000 1.490 234 N HN 0.254 nan 8.380 nan 0.000 0.486 235 F N -2.478 117.499 119.950 0.045 0.000 2.626 235 F HA 0.647 5.174 4.527 0.000 0.000 0.311 235 F C -2.500 173.355 175.800 0.091 0.000 1.088 235 F CA -2.249 55.786 58.000 0.058 0.000 0.949 235 F CB 1.353 40.392 39.000 0.064 0.000 1.322 235 F HN 0.275 nan 8.300 nan 0.000 0.461 236 P HA 0.136 nan 4.420 nan 0.000 0.272 236 P C -0.315 177.128 177.300 0.239 0.000 1.230 236 P CA -0.249 62.982 63.100 0.219 0.000 0.788 236 P CB 0.552 32.350 31.700 0.164 0.000 0.949 237 C N 0.055 119.503 119.300 0.246 0.000 2.589 237 C HA 0.135 4.595 4.460 0.000 0.000 0.307 237 C C 1.016 176.113 174.990 0.178 0.000 1.328 237 C CA 0.039 59.214 59.018 0.261 0.000 1.742 237 C CB -1.893 26.066 27.740 0.365 0.000 2.037 237 C HN 0.598 nan 8.230 nan 0.000 0.592 238 T N -0.781 113.859 114.554 0.143 0.000 2.926 238 T HA 0.129 4.479 4.350 0.000 0.000 0.307 238 T C -1.351 173.397 174.700 0.081 0.000 1.059 238 T CA -0.573 61.587 62.100 0.101 0.000 1.122 238 T CB 0.859 69.779 68.868 0.087 0.000 0.972 238 T HN 0.039 nan 8.240 nan 0.000 0.545 239 P HA -0.155 nan 4.420 nan 0.000 0.215 239 P C 1.413 178.736 177.300 0.038 0.000 1.163 239 P CA 1.436 64.561 63.100 0.042 0.000 0.894 239 P CB 0.048 31.767 31.700 0.031 0.000 0.791 240 E N -0.925 119.297 120.200 0.037 0.000 2.150 240 E HA -0.127 4.223 4.350 0.000 0.000 0.193 240 E C 2.146 178.764 176.600 0.029 0.000 0.985 240 E CA 1.056 57.473 56.400 0.028 0.000 0.814 240 E CB -0.446 29.270 29.700 0.027 0.000 0.752 240 E HN 0.192 nan 8.360 nan 0.000 0.466 241 S N 0.826 116.554 115.700 0.047 0.000 2.345 241 S HA -0.101 4.369 4.470 0.000 0.000 0.220 241 S C 2.039 176.652 174.600 0.021 0.000 1.031 241 S CA 0.693 58.923 58.200 0.050 0.000 0.996 241 S CB -0.204 63.055 63.200 0.098 0.000 0.882 241 S HN 0.162 nan 8.310 nan 0.000 0.445 242 L N 1.072 122.323 121.223 0.046 0.000 2.089 242 L HA -0.210 4.130 4.340 0.000 0.000 0.213 242 L C 2.816 179.685 176.870 -0.002 0.000 1.079 242 L CA 1.244 56.106 54.840 0.036 0.000 0.758 242 L CB -1.055 41.050 42.059 0.078 0.000 0.891 242 L HN 0.468 nan 8.230 nan 0.000 0.433 243 C N -0.193 119.108 119.300 0.002 0.000 2.413 243 C HA -0.188 4.272 4.460 0.000 0.000 0.277 243 C C 2.530 177.502 174.990 -0.031 0.000 1.228 243 C CA 0.805 59.818 59.018 -0.009 0.000 1.731 243 C CB -0.782 26.957 27.740 -0.002 0.000 2.042 243 C HN 0.561 nan 8.230 nan 0.000 0.468 244 D N 0.398 120.773 120.400 -0.042 0.000 2.144 244 D HA -0.106 4.534 4.640 0.000 0.000 0.199 244 D C 2.150 178.373 176.300 -0.129 0.000 0.984 244 D CA 1.189 55.147 54.000 -0.071 0.000 0.834 244 D CB -0.228 40.537 40.800 -0.058 0.000 0.955 244 D HN 0.313 nan 8.370 nan 0.000 0.465 245 V N 1.519 121.326 119.914 -0.177 0.000 2.287 245 V HA -0.215 3.905 4.120 0.000 0.000 0.248 245 V C 2.504 178.540 176.094 -0.097 0.000 1.053 245 V CA 1.136 63.269 62.300 -0.278 0.000 1.027 245 V CB -0.419 31.196 31.823 -0.347 0.000 0.646 245 V HN 0.214 nan 8.190 nan 0.000 0.447 246 L N 0.893 122.085 121.223 -0.052 0.000 2.633 246 L HA -0.029 4.311 4.340 0.000 0.000 0.235 246 L C 1.316 178.190 176.870 0.006 0.000 1.163 246 L CA 1.072 55.908 54.840 -0.006 0.000 0.859 246 L CB -0.373 41.683 42.059 -0.005 0.000 0.973 246 L HN 0.531 nan 8.230 nan 0.000 0.451 247 S N -2.391 113.297 115.700 -0.019 0.000 2.809 247 S HA 0.401 4.871 4.470 0.000 0.000 0.248 247 S C 0.130 174.693 174.600 -0.061 0.000 1.071 247 S CA -0.671 57.514 58.200 -0.024 0.000 1.059 247 S CB 0.215 63.396 63.200 -0.031 0.000 0.923 247 S HN 0.079 nan 8.310 nan 0.000 0.516 248 M N 1.375 120.932 119.600 -0.072 0.000 2.513 248 M HA 0.498 4.978 4.480 0.000 0.000 0.291 248 M C -1.097 175.046 176.300 -0.261 0.000 1.190 248 M CA -0.422 54.729 55.300 -0.248 0.000 0.960 248 M CB 0.660 32.953 32.600 -0.512 0.000 1.517 248 M HN 0.048 nan 8.290 nan 0.000 0.499 249 D N 0.373 120.499 120.400 -0.457 0.000 2.408 249 D HA 0.530 5.170 4.640 0.000 0.000 0.243 249 D C -1.430 174.513 176.300 -0.595 0.000 1.075 249 D CA -0.067 53.732 54.000 -0.336 0.000 0.832 249 D CB 1.098 41.775 40.800 -0.205 0.000 1.162 249 D HN 0.152 nan 8.370 nan 0.000 0.515 250 F N 1.349 121.128 119.950 -0.285 0.000 2.523 250 F HA 0.404 4.931 4.527 0.000 0.000 0.329 250 F C -1.281 174.194 175.800 -0.542 0.000 1.061 250 F CA -2.208 55.460 58.000 -0.553 0.000 0.967 250 F CB 1.189 39.596 39.000 -0.988 0.000 1.218 250 F HN 0.224 nan 8.300 nan 0.000 0.480 251 P HA 0.009 nan 4.420 nan 0.000 0.242 251 P C -0.953 176.322 177.300 -0.041 0.000 1.197 251 P CA 0.881 63.898 63.100 -0.137 0.000 0.765 251 P CB -0.271 31.452 31.700 0.038 0.000 0.936 252 F N -1.589 118.397 119.950 0.061 0.000 2.650 252 F HA 0.571 5.098 4.527 0.000 0.000 0.320 252 F C -0.120 175.675 175.800 -0.009 0.000 1.091 252 F CA -1.979 56.009 58.000 -0.020 0.000 0.962 252 F CB 0.922 39.810 39.000 -0.187 0.000 1.363 252 F HN -0.286 nan 8.300 nan 0.000 0.482 253 E N 0.998 121.365 120.200 0.278 0.000 2.289 253 E HA 0.453 4.804 4.350 0.000 0.000 0.278 253 E C -1.092 175.635 176.600 0.212 0.000 1.032 253 E CA -0.825 55.685 56.400 0.183 0.000 0.854 253 E CB 1.670 31.433 29.700 0.106 0.000 1.046 253 E HN 0.509 nan 8.360 nan 0.000 0.409 254 V N 3.715 123.715 119.914 0.143 0.000 2.637 254 V HA -0.066 4.054 4.120 0.000 0.000 0.296 254 V C 0.752 176.868 176.094 0.036 0.000 1.046 254 V CA 0.314 62.653 62.300 0.063 0.000 1.066 254 V CB 1.007 32.800 31.823 -0.049 0.000 0.968 254 V HN 0.913 nan 8.190 nan 0.000 0.483 255 D N 2.294 122.705 120.400 0.019 0.000 2.566 255 D HA 0.272 4.912 4.640 0.000 0.000 0.253 255 D C 0.604 176.938 176.300 0.057 0.000 0.992 255 D CA 1.466 55.522 54.000 0.094 0.000 0.940 255 D CB 1.146 42.038 40.800 0.152 0.000 1.095 255 D HN 0.716 nan 8.370 nan 0.000 0.480 256 G N -0.531 108.239 108.800 -0.049 0.000 2.490 256 G HA2 0.481 4.442 3.960 0.000 0.000 0.308 256 G HA3 0.481 4.442 3.960 0.000 0.000 0.308 256 G C -1.888 172.716 174.900 -0.493 0.000 1.286 256 G CA -0.667 44.103 45.100 -0.550 0.000 0.825 256 G HN 0.103 nan 8.290 nan 0.000 0.479 257 L N 0.416 121.198 121.223 -0.736 0.000 2.386 257 L HA 0.605 4.945 4.340 0.000 0.000 0.271 257 L C -0.588 176.167 176.870 -0.191 0.000 0.993 257 L CA -0.718 53.901 54.840 -0.369 0.000 0.819 257 L CB 2.113 43.976 42.059 -0.327 0.000 1.294 257 L HN 0.280 nan 8.230 nan 0.000 0.414 258 L N 2.661 123.851 121.223 -0.055 0.000 2.325 258 L HA 0.530 4.870 4.340 0.000 0.000 0.278 258 L C -1.247 175.578 176.870 -0.075 0.000 1.023 258 L CA -0.418 54.523 54.840 0.168 0.000 0.811 258 L CB 1.787 44.079 42.059 0.388 0.000 1.249 258 L HN 0.412 nan 8.230 nan 0.000 0.431 259 F N 1.810 121.950 119.950 0.316 0.000 2.513 259 F HA 0.385 4.912 4.527 0.000 0.000 0.358 259 F C -0.484 175.627 175.800 0.519 0.000 1.118 259 F CA -0.504 57.764 58.000 0.447 0.000 1.037 259 F CB 0.818 40.025 39.000 0.345 0.000 1.276 259 F HN 0.210 nan 8.300 nan 0.000 0.446 260 Y N 0.937 121.550 120.300 0.522 0.000 2.323 260 Y HA 0.268 4.818 4.550 0.000 0.000 0.331 260 Y C 0.327 176.201 175.900 -0.043 0.000 1.092 260 Y CA -0.694 57.556 58.100 0.250 0.000 1.150 260 Y CB 0.882 39.427 38.460 0.142 0.000 1.200 260 Y HN 0.494 nan 8.280 nan 0.000 0.472 261 H N 3.106 121.844 119.070 -0.554 0.000 2.742 261 H HA 0.166 4.722 4.556 0.000 0.000 0.302 261 H C 0.753 175.809 175.328 -0.454 0.000 1.069 261 H CA -0.242 55.161 56.048 -1.076 0.000 1.446 261 H CB 0.891 29.804 29.762 -1.415 0.000 1.462 261 H HN 0.682 nan 8.280 nan 0.000 0.499 262 K N 2.808 122.812 120.400 -0.661 0.000 2.228 262 K HA -0.231 4.089 4.320 0.000 0.000 0.205 262 K C 0.811 177.273 176.600 -0.230 0.000 1.045 262 K CA 1.676 57.748 56.287 -0.358 0.000 0.931 262 K CB 0.139 32.453 32.500 -0.310 0.000 0.727 262 K HN 0.770 nan 8.250 nan 0.000 0.458 263 Q N 0.248 119.980 119.800 -0.114 0.000 2.204 263 Q HA 0.061 4.402 4.340 0.000 0.000 0.209 263 Q C -0.536 175.410 176.000 -0.091 0.000 0.861 263 Q CA -0.011 55.773 55.803 -0.032 0.000 0.971 263 Q CB 0.925 29.709 28.738 0.077 0.000 1.095 263 Q HN 0.109 nan 8.270 nan 0.000 0.486 264 T N 0.723 115.235 114.554 -0.069 0.000 2.817 264 T HA 0.200 4.550 4.350 0.000 0.000 0.293 264 T C -0.147 174.505 174.700 -0.080 0.000 0.964 264 T CA -0.356 61.702 62.100 -0.071 0.000 1.085 264 T CB 0.741 69.606 68.868 -0.005 0.000 0.921 264 T HN 0.208 nan 8.240 nan 0.000 0.502 265 H N 0.461 119.563 119.070 0.054 0.000 2.598 265 H HA 0.226 4.782 4.556 0.000 0.000 0.371 265 H C -0.675 174.736 175.328 0.138 0.000 1.468 265 H CA -0.205 55.893 56.048 0.084 0.000 1.454 265 H CB 0.373 30.175 29.762 0.066 0.000 1.579 265 H HN 0.611 nan 8.280 nan 0.000 0.611 266 Y N 1.492 121.916 120.300 0.207 0.000 2.504 266 Y HA 0.211 4.761 4.550 0.000 0.000 0.339 266 Y C -0.588 175.457 175.900 0.241 0.000 0.974 266 Y CA -0.733 57.480 58.100 0.190 0.000 1.232 266 Y CB 0.336 38.870 38.460 0.124 0.000 1.108 266 Y HN 0.514 nan 8.280 nan 0.000 0.509 267 S N 7.109 122.828 115.700 0.031 0.000 2.498 267 S HA 0.622 5.092 4.470 0.000 0.000 0.317 267 S C -3.058 171.540 174.600 -0.003 0.000 1.090 267 S CA -1.925 56.346 58.200 0.118 0.000 1.089 267 S CB 1.687 64.955 63.200 0.112 0.000 0.997 267 S HN 0.402 nan 8.310 nan 0.000 0.470 268 P HA 0.476 nan 4.420 nan 0.000 0.269 268 P C 0.865 178.195 177.300 0.050 0.000 1.209 268 P CA 1.160 64.329 63.100 0.115 0.000 0.776 268 P CB 0.213 32.039 31.700 0.210 0.000 0.876 269 G N 1.343 110.158 108.800 0.025 0.000 2.610 269 G HA2 -0.099 3.861 3.960 0.000 0.000 0.304 269 G HA3 -0.099 3.861 3.960 0.000 0.000 0.304 269 G C -0.629 174.258 174.900 -0.022 0.000 1.309 269 G CA -0.691 44.414 45.100 0.009 0.000 0.906 269 G HN 0.497 nan 8.290 nan 0.000 0.521 270 S N -0.647 115.042 115.700 -0.017 0.000 2.576 270 S HA 0.663 5.134 4.470 0.000 0.000 0.276 270 S C 0.442 175.031 174.600 -0.017 0.000 1.339 270 S CA 0.812 58.997 58.200 -0.026 0.000 1.039 270 S CB 1.545 64.736 63.200 -0.016 0.000 0.902 270 S HN 1.648 nan 8.310 nan 0.000 0.516 271 T N 1.317 115.860 114.554 -0.019 0.000 3.159 271 T HA 0.416 4.766 4.350 0.000 0.000 0.343 271 T C -2.796 171.918 174.700 0.024 0.000 1.364 271 T CA -1.358 60.741 62.100 -0.002 0.000 1.102 271 T CB 1.423 70.280 68.868 -0.019 0.000 1.263 271 T HN 0.199 nan 8.240 nan 0.000 0.477 272 P HA 0.249 nan 4.420 nan 0.000 0.237 272 P C 1.303 178.723 177.300 0.200 0.000 1.178 272 P CA 0.287 63.452 63.100 0.109 0.000 0.766 272 P CB 0.061 31.818 31.700 0.094 0.000 0.876 273 L N -1.308 119.985 121.223 0.117 0.000 2.552 273 L HA 0.079 4.419 4.340 0.000 0.000 0.227 273 L C 0.857 177.788 176.870 0.101 0.000 1.146 273 L CA 0.253 55.140 54.840 0.077 0.000 0.858 273 L CB 0.132 42.155 42.059 -0.060 0.000 0.969 273 L HN -0.099 nan 8.230 nan 0.000 0.451 274 V N -0.407 119.574 119.914 0.112 0.000 2.569 274 V HA 0.803 4.923 4.120 0.000 0.000 0.301 274 V C -0.168 176.022 176.094 0.159 0.000 1.044 274 V CA -0.386 61.944 62.300 0.050 0.000 0.874 274 V CB 1.545 33.097 31.823 -0.453 0.000 1.002 274 V HN 0.029 nan 8.190 nan 0.000 0.424 275 G N 5.583 114.581 108.800 0.331 0.000 2.471 275 G HA2 0.648 4.608 3.960 0.000 0.000 0.332 275 G HA3 0.648 4.608 3.960 0.000 0.000 0.332 275 G C -1.518 173.652 174.900 0.450 0.000 1.176 275 G CA -0.760 44.524 45.100 0.307 0.000 0.949 275 G HN 0.999 nan 8.290 nan 0.000 0.488 276 W N 1.323 122.696 121.300 0.122 0.000 2.915 276 W HA 0.710 5.370 4.660 0.000 0.000 0.337 276 W C -2.281 174.344 176.519 0.177 0.000 1.102 276 W CA -0.800 56.571 57.345 0.043 0.000 1.224 276 W CB 1.600 30.880 29.460 -0.301 0.000 1.416 276 W HN 0.403 nan 8.180 nan 0.000 0.503 277 L N 5.628 126.524 121.223 -0.546 0.000 2.505 277 L HA 0.454 4.794 4.340 0.000 0.000 0.259 277 L C 0.006 176.461 176.870 -0.692 0.000 0.952 277 L CA -1.138 53.544 54.840 -0.262 0.000 0.840 277 L CB 2.158 44.240 42.059 0.039 0.000 1.358 277 L HN 0.368 nan 8.230 nan 0.000 0.409 278 R N 1.713 121.936 120.500 -0.462 0.000 2.531 278 R HA 0.249 4.589 4.340 0.000 0.000 0.273 278 R C -1.747 174.184 176.300 -0.616 0.000 1.070 278 R CA -2.037 53.690 56.100 -0.622 0.000 1.112 278 R CB 0.566 30.423 30.300 -0.737 0.000 1.049 278 R HN 0.267 nan 8.270 nan 0.000 0.508 279 P HA -0.170 nan 4.420 nan 0.000 0.217 279 P C 0.840 178.049 177.300 -0.151 0.000 1.148 279 P CA 1.590 64.558 63.100 -0.221 0.000 0.834 279 P CB -0.112 31.531 31.700 -0.095 0.000 0.783 280 Y N -2.796 117.487 120.300 -0.028 0.000 2.395 280 Y HA 0.116 4.666 4.550 0.000 0.000 0.293 280 Y C 2.060 177.932 175.900 -0.047 0.000 1.123 280 Y CA 0.404 58.486 58.100 -0.030 0.000 1.227 280 Y CB -1.739 36.705 38.460 -0.027 0.000 1.012 280 Y HN -0.154 nan 8.280 nan 0.000 0.552 281 M N 0.019 119.487 119.600 -0.219 0.000 2.476 281 M HA -0.082 4.398 4.480 0.000 0.000 0.262 281 M C 1.762 178.004 176.300 -0.096 0.000 1.079 281 M CA 0.635 55.852 55.300 -0.138 0.000 1.104 281 M CB -0.215 32.233 32.600 -0.252 0.000 1.409 281 M HN 0.245 nan 8.290 nan 0.000 0.467 282 V N 0.343 120.212 119.914 -0.074 0.000 2.270 282 V HA -0.255 3.865 4.120 0.000 0.000 0.245 282 V C 2.607 178.687 176.094 -0.025 0.000 1.043 282 V CA 2.310 64.589 62.300 -0.034 0.000 1.014 282 V CB -0.859 30.970 31.823 0.009 0.000 0.645 282 V HN 0.620 nan 8.190 nan 0.000 0.447 283 S N 0.698 116.393 115.700 -0.009 0.000 2.374 283 S HA -0.290 4.180 4.470 0.000 0.000 0.227 283 S C 1.590 176.181 174.600 -0.016 0.000 1.037 283 S CA 1.975 60.173 58.200 -0.005 0.000 1.024 283 S CB -0.763 62.441 63.200 0.007 0.000 0.861 283 S HN 0.631 nan 8.310 nan 0.000 0.456 284 D N 1.457 121.844 120.400 -0.022 0.000 2.123 284 D HA -0.052 4.588 4.640 0.000 0.000 0.196 284 D C 2.049 178.324 176.300 -0.042 0.000 0.992 284 D CA 1.151 55.132 54.000 -0.031 0.000 0.833 284 D CB -0.718 40.056 40.800 -0.043 0.000 0.954 284 D HN 0.402 nan 8.370 nan 0.000 0.455 285 V N -0.017 119.861 119.914 -0.059 0.000 2.407 285 V HA -0.069 4.052 4.120 0.000 0.000 0.245 285 V C 1.466 177.524 176.094 -0.060 0.000 1.041 285 V CA 1.025 63.282 62.300 -0.072 0.000 1.040 285 V CB 0.089 31.846 31.823 -0.109 0.000 0.671 285 V HN 0.149 nan 8.190 nan 0.000 0.455 286 L N -1.698 119.496 121.223 -0.047 0.000 2.910 286 L HA 0.608 4.948 4.340 0.000 0.000 0.222 286 L C 0.954 177.815 176.870 -0.016 0.000 1.846 286 L CA 0.852 55.672 54.840 -0.033 0.000 2.581 286 L CB -0.030 42.008 42.059 -0.035 0.000 2.436 286 L HN 0.245 nan 8.230 nan 0.000 0.659 287 G N -0.331 108.466 108.800 -0.005 0.000 2.527 287 G HA2 0.406 4.366 3.960 0.000 0.000 0.248 287 G HA3 0.406 4.366 3.960 0.000 0.000 0.248 287 G C 1.136 176.037 174.900 0.001 0.000 1.231 287 G CA 0.248 45.349 45.100 0.001 0.000 0.838 287 G HN 0.501 nan 8.290 nan 0.000 0.570 288 V N 1.265 121.180 119.914 0.001 0.000 2.220 288 V HA 0.005 4.125 4.120 0.000 0.000 0.246 288 V C 2.588 178.685 176.094 0.004 0.000 1.049 288 V CA 2.051 64.352 62.300 0.002 0.000 1.003 288 V CB -1.603 30.220 31.823 0.001 0.000 0.634 288 V HN 2.219 nan 8.190 nan 0.000 0.444 289 A N -0.652 122.170 122.820 0.004 0.000 2.714 289 A HA -0.202 4.118 4.320 0.000 0.000 0.305 289 A C 1.550 179.137 177.584 0.005 0.000 1.520 289 A CA 1.272 53.310 52.037 0.003 0.000 0.879 289 A CB -2.170 16.832 19.000 0.004 0.000 0.976 289 A HN 0.861 nan 8.150 nan 0.000 0.487 290 V N 0.872 120.789 119.914 0.005 0.000 2.255 290 V HA -0.122 3.998 4.120 0.000 0.000 0.247 290 V C -0.415 175.684 176.094 0.009 0.000 1.051 290 V CA 2.086 64.391 62.300 0.008 0.000 1.018 290 V CB -1.577 30.250 31.823 0.006 0.000 0.641 290 V HN 0.829 nan 8.190 nan 0.000 0.445 291 P HA 0.340 nan 4.420 nan 0.000 0.260 291 P C -0.407 176.897 177.300 0.006 0.000 1.185 291 P CA 1.363 64.466 63.100 0.004 0.000 0.763 291 P CB 0.658 32.358 31.700 -0.000 0.000 0.776 292 A N 2.613 125.439 122.820 0.010 0.000 2.321 292 A HA 0.458 4.778 4.320 0.000 0.000 0.293 292 A C 1.042 178.639 177.584 0.022 0.000 0.978 292 A CA -0.178 51.867 52.037 0.015 0.000 0.550 292 A CB -0.711 18.299 19.000 0.017 0.000 1.505 292 A HN 0.426 nan 8.150 nan 0.000 0.588 293 G N -0.422 108.395 108.800 0.028 0.000 2.402 293 G HA2 0.300 4.260 3.960 0.000 0.000 0.216 293 G HA3 0.300 4.260 3.960 0.000 0.000 0.216 293 G C -1.376 173.551 174.900 0.045 0.000 1.162 293 G CA 1.137 46.257 45.100 0.033 0.000 0.777 293 G HN 0.630 nan 8.290 nan 0.000 0.539 294 P HA 0.272 nan 4.420 nan 0.000 0.264 294 P C -0.462 176.899 177.300 0.101 0.000 1.229 294 P CA 0.178 63.337 63.100 0.098 0.000 0.780 294 P CB 0.920 32.680 31.700 0.099 0.000 0.808 295 L N 1.788 123.056 121.223 0.076 0.000 2.283 295 L HA 0.325 4.665 4.340 0.000 0.000 0.259 295 L C 1.862 178.661 176.870 -0.118 0.000 1.027 295 L CA -0.448 54.394 54.840 0.004 0.000 0.828 295 L CB 1.346 43.394 42.059 -0.019 0.000 1.380 295 L HN 0.219 nan 8.230 nan 0.000 0.425 296 T N 0.193 114.577 114.554 -0.283 0.000 2.622 296 T HA -0.038 4.312 4.350 0.000 0.000 0.266 296 T C 0.412 174.896 174.700 -0.360 0.000 1.047 296 T CA 2.106 63.847 62.100 -0.599 0.000 1.159 296 T CB 0.156 68.751 68.868 -0.454 0.000 0.863 296 T HN 0.859 nan 8.240 nan 0.000 0.422 347 S N -0.830 114.838 115.700 -0.054 0.000 2.611 347 S HA 0.619 5.089 4.470 0.000 0.000 0.270 347 S C -0.959 173.580 174.600 -0.102 0.000 1.131 347 S CA 0.564 58.719 58.200 -0.075 0.000 0.826 347 S CB 0.982 64.126 63.200 -0.094 0.000 1.095 347 S HN 1.296 nan 8.310 nan 0.000 0.461 348 S N 1.115 116.754 115.700 -0.102 0.000 2.689 348 S HA 0.770 5.240 4.470 0.000 0.000 0.306 348 S C -0.949 173.556 174.600 -0.158 0.000 1.104 348 S CA -0.714 57.433 58.200 -0.089 0.000 0.973 348 S CB 0.735 63.932 63.200 -0.005 0.000 1.121 348 S HN 0.776 nan 8.310 nan 0.000 0.523 349 H N 0.280 119.350 119.070 -0.000 0.000 2.511 349 H HA 0.714 5.270 4.556 0.000 0.000 0.346 349 H C -0.266 175.063 175.328 0.002 0.000 1.128 349 H CA 0.228 56.276 56.048 0.001 0.000 1.342 349 H CB 1.321 31.084 29.762 0.003 0.000 1.470 349 H HN 0.599 nan 8.280 nan 0.000 0.546 350 S N 1.844 117.614 115.700 0.115 0.000 2.325 350 S HA 0.181 4.651 4.470 0.000 0.000 0.228 350 S C -2.191 172.442 174.600 0.056 0.000 0.942 350 S CA -0.957 57.283 58.200 0.067 0.000 1.070 350 S CB 0.270 63.489 63.200 0.031 0.000 1.232 350 S HN 0.662 nan 8.310 nan 0.000 0.405 351 P HA 0.426 nan 4.420 nan 0.000 0.264 351 P C -0.714 176.620 177.300 0.056 0.000 1.259 351 P CA 0.099 63.231 63.100 0.053 0.000 0.841 351 P CB 0.196 31.926 31.700 0.049 0.000 1.232 352 D N -0.067 120.371 120.400 0.064 0.000 2.228 352 D HA 0.315 4.955 4.640 0.000 0.000 0.247 352 D C -0.524 175.866 176.300 0.149 0.000 0.995 352 D CA -0.009 54.040 54.000 0.082 0.000 0.903 352 D CB 1.243 42.079 40.800 0.061 0.000 1.205 352 D HN 0.130 nan 8.370 nan 0.000 0.459 353 H N 0.570 119.646 119.070 0.011 0.000 3.099 353 H HA 0.275 4.831 4.556 0.000 0.000 0.342 353 H C -2.631 172.702 175.328 0.007 0.000 1.054 353 H CA -1.393 54.660 56.048 0.009 0.000 1.328 353 H CB 1.988 31.755 29.762 0.008 0.000 1.876 353 H HN 0.245 nan 8.280 nan 0.000 0.495 354 P HA 0.244 nan 4.420 nan 0.000 0.290 354 P C 0.477 177.556 177.300 -0.369 0.000 1.276 354 P CA -0.310 62.653 63.100 -0.228 0.000 0.808 354 P CB 2.015 33.658 31.700 -0.095 0.000 0.966 355 G N 1.737 110.404 108.800 -0.222 0.000 2.648 355 G HA2 -0.014 3.946 3.960 0.000 0.000 0.217 355 G HA3 -0.014 3.946 3.960 0.000 0.000 0.217 355 G C 0.149 174.984 174.900 -0.108 0.000 1.386 355 G CA 0.269 45.267 45.100 -0.170 0.000 0.920 355 G HN 0.838 nan 8.290 nan 0.000 0.540 356 C N 1.030 120.288 119.300 -0.069 0.000 2.527 356 C HA 0.774 5.234 4.460 0.000 0.000 0.396 356 C C 0.173 175.138 174.990 -0.041 0.000 1.289 356 C CA -1.504 57.486 59.018 -0.046 0.000 2.047 356 C CB -0.706 27.015 27.740 -0.032 0.000 2.568 356 C HN 0.665 nan 8.230 nan 0.000 0.573 357 L N 2.642 123.846 121.223 -0.030 0.000 2.476 357 L HA 0.890 5.230 4.340 0.000 0.000 0.269 357 L C -1.283 175.581 176.870 -0.012 0.000 0.965 357 L CA -0.911 53.916 54.840 -0.021 0.000 0.845 357 L CB 1.516 43.563 42.059 -0.021 0.000 1.259 357 L HN 0.718 nan 8.230 nan 0.000 0.403 358 M N 2.614 122.209 119.600 -0.009 0.000 2.221 358 M HA 0.369 4.849 4.480 0.000 0.000 0.259 358 M C -0.227 176.072 176.300 -0.003 0.000 1.001 358 M CA -0.240 55.057 55.300 -0.005 0.000 1.009 358 M CB 1.511 34.107 32.600 -0.006 0.000 1.939 358 M HN 0.716 nan 8.290 nan 0.000 0.477 359 E N 2.161 122.361 120.200 -0.001 0.000 2.228 359 E HA -0.254 4.096 4.350 0.000 0.000 0.213 359 E C -0.092 176.508 176.600 0.001 0.000 1.282 359 E CA 1.449 57.849 56.400 0.001 0.000 0.707 359 E CB -0.930 28.770 29.700 0.000 0.000 1.150 359 E HN 0.882 nan 8.360 nan 0.000 0.362 360 N N 0.000 118.701 118.700 0.002 0.000 1.763 360 N HA 0.000 4.740 4.740 0.000 0.000 0.220 360 N CA 0.000 53.051 53.050 0.002 0.000 0.885 360 N CB 0.000 38.489 38.487 0.004 0.000 1.341 360 N HN 0.000 nan 8.380 nan 0.000 0.667