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 2nuw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIISPIITP FDKQGKVNVD ALKTHAKNLL EKGIDAIFVN GTTGLGPALS DATA SEQUENCE KDEKRQNLNA LYDVTHKLIF QVGSLNLNDV MELVKFSNEM DILGVSSHSP DATA SEQUENCE YYFPRLPEKF LAKYYEEIAR ISSHSLYIYN YPAATGYDIP PSILKSLPVK DATA SEQUENCE GIKDTNQDLA HSLEYKLNLP GVKVYNGSNT LIYYSLLSLD GVVASFTNFI DATA SEQUENCE PEVIVKQRDL IKQGKLDDAL RLQELINRLA DILRKYGSIS AIYVLVNEFQ DATA SEQUENCE GYDVGYPRPP IFPLTDEEAL SLKREIEPLK RKIQELVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N 3.750 124.016 120.200 0.110 0.000 2.174 2 E HA 0.663 5.013 4.350 0.000 0.000 0.282 2 E C -1.240 175.396 176.600 0.060 0.000 0.992 2 E CA -0.119 56.340 56.400 0.099 0.000 0.803 2 E CB 0.882 30.689 29.700 0.179 0.000 1.090 2 E HN 0.668 nan 8.360 nan 0.000 0.396 3 I N 6.403 126.977 120.570 0.007 0.000 2.307 3 I HA 0.279 4.449 4.170 0.000 0.000 0.287 3 I C -0.355 175.726 176.117 -0.059 0.000 1.054 3 I CA -0.314 60.975 61.300 -0.018 0.000 1.218 3 I CB 0.449 38.438 38.000 -0.017 0.000 1.398 3 I HN 0.416 nan 8.210 nan 0.000 0.475 4 I N 4.680 125.190 120.570 -0.100 0.000 2.359 4 I HA 0.236 4.406 4.170 0.000 0.000 0.294 4 I C 0.430 176.502 176.117 -0.075 0.000 0.987 4 I CA -0.266 60.951 61.300 -0.138 0.000 1.225 4 I CB 1.714 39.542 38.000 -0.288 0.000 1.366 4 I HN 0.438 nan 8.210 nan 0.000 0.466 5 S N 7.698 123.369 115.700 -0.048 0.000 2.429 5 S HA 0.446 4.916 4.470 0.000 0.000 0.302 5 S C -2.407 172.215 174.600 0.037 0.000 1.115 5 S CA -1.589 56.603 58.200 -0.012 0.000 1.095 5 S CB 0.935 64.110 63.200 -0.041 0.000 0.987 5 S HN 0.336 nan 8.310 nan 0.000 0.474 6 P HA 0.242 nan 4.420 nan 0.000 0.266 6 P C -0.146 177.183 177.300 0.047 0.000 1.586 6 P CA -0.281 62.882 63.100 0.105 0.000 1.088 6 P CB -0.072 31.735 31.700 0.178 0.000 1.584 7 I N 4.929 125.503 120.570 0.008 0.000 2.648 7 I HA 0.032 4.202 4.170 0.000 0.000 0.284 7 I C 1.205 177.343 176.117 0.036 0.000 1.153 7 I CA -0.712 60.605 61.300 0.029 0.000 1.426 7 I CB 0.582 38.579 38.000 -0.005 0.000 1.381 7 I HN 0.261 nan 8.210 nan 0.000 0.571 8 I N 3.817 124.420 120.570 0.054 0.000 2.938 8 I HA 0.148 4.318 4.170 0.000 0.000 0.285 8 I C -0.114 175.987 176.117 -0.027 0.000 1.182 8 I CA -0.233 61.039 61.300 -0.047 0.000 1.388 8 I CB 0.416 38.188 38.000 -0.379 0.000 1.390 8 I HN 0.414 nan 8.210 nan 0.000 0.600 9 T N 5.807 120.362 114.554 0.003 0.000 2.781 9 T HA 0.382 4.732 4.350 0.000 0.000 0.305 9 T C -2.396 172.205 174.700 -0.166 0.000 1.001 9 T CA -1.031 60.991 62.100 -0.131 0.000 0.950 9 T CB 0.815 69.548 68.868 -0.225 0.000 0.955 9 T HN 0.501 nan 8.240 nan 0.000 0.471 10 P HA 0.354 nan 4.420 nan 0.000 0.271 10 P C -0.869 176.323 177.300 -0.180 0.000 1.216 10 P CA -0.232 62.883 63.100 0.026 0.000 0.771 10 P CB 0.320 32.023 31.700 0.005 0.000 0.864 11 F N 1.048 121.116 119.950 0.197 0.000 2.579 11 F HA 0.354 4.881 4.527 0.000 0.000 0.324 11 F C 0.940 176.848 175.800 0.180 0.000 1.058 11 F CA -0.540 57.544 58.000 0.140 0.000 0.944 11 F CB 1.154 40.214 39.000 0.100 0.000 1.245 11 F HN 0.267 nan 8.300 nan 0.000 0.477 12 D N 0.148 120.759 120.400 0.352 0.000 2.478 12 D HA 0.196 4.836 4.640 0.000 0.000 0.269 12 D C 0.797 177.268 176.300 0.284 0.000 1.232 12 D CA -0.516 53.674 54.000 0.316 0.000 1.059 12 D CB 0.612 41.528 40.800 0.193 0.000 1.104 12 D HN 0.272 nan 8.370 nan 0.000 0.566 13 K N -1.412 119.089 120.400 0.169 0.000 2.283 13 K HA -0.076 4.244 4.320 0.000 0.000 0.202 13 K C 1.488 178.055 176.600 -0.055 0.000 1.048 13 K CA 1.248 57.487 56.287 -0.080 0.000 0.948 13 K CB -0.083 32.340 32.500 -0.129 0.000 0.742 13 K HN 0.303 nan 8.250 nan 0.000 0.458 14 Q N -1.300 118.510 119.800 0.016 0.000 2.360 14 Q HA 0.277 4.617 4.340 0.000 0.000 0.202 14 Q C 0.601 176.607 176.000 0.010 0.000 0.915 14 Q CA 0.667 56.472 55.803 0.003 0.000 0.943 14 Q CB 0.859 29.610 28.738 0.021 0.000 1.064 14 Q HN 0.358 nan 8.270 nan 0.000 0.511 15 G N 0.721 109.546 108.800 0.041 0.000 2.137 15 G HA2 -0.321 3.639 3.960 0.000 0.000 0.237 15 G HA3 -0.321 3.639 3.960 0.000 0.000 0.237 15 G C -0.040 174.984 174.900 0.206 0.000 1.002 15 G CA 0.263 45.380 45.100 0.028 0.000 0.702 15 G HN 0.262 nan 8.290 nan 0.000 0.515 16 K N 0.652 121.193 120.400 0.234 0.000 2.156 16 K HA 0.611 4.931 4.320 0.000 0.000 0.271 16 K C 0.767 177.516 176.600 0.249 0.000 0.995 16 K CA -0.769 55.654 56.287 0.226 0.000 0.890 16 K CB 1.300 33.873 32.500 0.121 0.000 1.073 16 K HN 0.012 nan 8.250 nan 0.000 0.454 17 V N 3.756 123.753 119.914 0.138 0.000 2.673 17 V HA -0.069 4.051 4.120 0.000 0.000 0.303 17 V C 0.453 176.520 176.094 -0.045 0.000 1.046 17 V CA -0.079 62.146 62.300 -0.124 0.000 1.126 17 V CB 0.597 32.308 31.823 -0.186 0.000 0.934 17 V HN 0.757 nan 8.190 nan 0.000 0.487 18 N N 3.883 122.542 118.700 -0.068 0.000 2.699 18 N HA 0.158 4.898 4.740 0.000 0.000 0.232 18 N C 0.585 176.075 175.510 -0.034 0.000 1.027 18 N CA -0.280 52.761 53.050 -0.014 0.000 0.920 18 N CB 1.532 40.032 38.487 0.021 0.000 1.148 18 N HN 0.495 nan 8.380 nan 0.000 0.509 19 V N 0.243 120.141 119.914 -0.027 0.000 2.759 19 V HA -0.056 4.064 4.120 0.000 0.000 0.256 19 V C 1.220 177.306 176.094 -0.013 0.000 1.080 19 V CA 1.287 63.573 62.300 -0.024 0.000 1.101 19 V CB -0.210 31.604 31.823 -0.017 0.000 0.698 19 V HN 0.304 nan 8.190 nan 0.000 0.477 20 D N 1.794 122.189 120.400 -0.008 0.000 2.097 20 D HA -0.045 4.595 4.640 0.000 0.000 0.197 20 D C 2.341 178.632 176.300 -0.015 0.000 0.984 20 D CA 1.981 55.975 54.000 -0.010 0.000 0.826 20 D CB -0.351 40.447 40.800 -0.003 0.000 0.973 20 D HN 0.586 nan 8.370 nan 0.000 0.460 21 A N 0.856 123.674 122.820 -0.004 0.000 1.933 21 A HA -0.126 4.194 4.320 0.000 0.000 0.218 21 A C 2.141 179.737 177.584 0.019 0.000 1.175 21 A CA 0.868 52.909 52.037 0.006 0.000 0.628 21 A CB -0.641 18.373 19.000 0.023 0.000 0.814 21 A HN 0.220 nan 8.150 nan 0.000 0.444 22 L N -0.094 121.135 121.223 0.011 0.000 2.017 22 L HA -0.145 4.195 4.340 0.000 0.000 0.208 22 L C 2.172 179.057 176.870 0.026 0.000 1.073 22 L CA 2.265 57.124 54.840 0.031 0.000 0.745 22 L CB -0.526 41.528 42.059 -0.008 0.000 0.894 22 L HN 0.344 nan 8.230 nan 0.000 0.432 23 K N -1.464 118.931 120.400 -0.008 0.000 2.097 23 K HA -0.095 4.225 4.320 0.000 0.000 0.205 23 K C 1.904 178.466 176.600 -0.062 0.000 1.050 23 K CA 1.675 57.944 56.287 -0.029 0.000 0.938 23 K CB -0.329 32.155 32.500 -0.027 0.000 0.718 23 K HN 0.366 nan 8.250 nan 0.000 0.442 24 T N 0.125 114.625 114.554 -0.089 0.000 2.684 24 T HA -0.197 4.154 4.350 0.000 0.000 0.267 24 T C 1.689 176.226 174.700 -0.272 0.000 1.036 24 T CA 1.725 63.706 62.100 -0.200 0.000 1.148 24 T CB -0.365 68.348 68.868 -0.257 0.000 0.863 24 T HN 0.334 nan 8.240 nan 0.000 0.436 25 H N 1.538 120.447 119.070 -0.268 0.000 2.321 25 H HA 0.145 4.701 4.556 0.000 0.000 0.300 25 H C 2.244 177.545 175.328 -0.046 0.000 1.087 25 H CA 1.604 57.584 56.048 -0.114 0.000 1.319 25 H CB -0.716 29.093 29.762 0.078 0.000 1.379 25 H HN 0.288 nan 8.280 nan 0.000 0.501 26 A N 1.030 123.770 122.820 -0.134 0.000 1.908 26 A HA -0.189 4.131 4.320 0.000 0.000 0.218 26 A C 2.320 179.824 177.584 -0.132 0.000 1.181 26 A CA 1.889 53.824 52.037 -0.169 0.000 0.627 26 A CB -0.429 18.517 19.000 -0.091 0.000 0.818 26 A HN 0.522 nan 8.150 nan 0.000 0.445 27 K N -0.612 119.723 120.400 -0.108 0.000 2.057 27 K HA -0.203 4.117 4.320 0.000 0.000 0.207 27 K C 2.050 178.601 176.600 -0.081 0.000 1.049 27 K CA 1.609 57.842 56.287 -0.091 0.000 0.931 27 K CB -0.280 32.166 32.500 -0.091 0.000 0.714 27 K HN 0.561 nan 8.250 nan 0.000 0.440 28 N N 1.210 119.856 118.700 -0.091 0.000 2.142 28 N HA -0.119 4.621 4.740 0.000 0.000 0.186 28 N C 1.645 177.150 175.510 -0.007 0.000 1.023 28 N CA 1.002 54.041 53.050 -0.017 0.000 0.852 28 N CB -0.095 38.439 38.487 0.078 0.000 0.998 28 N HN 0.064 nan 8.380 nan 0.000 0.424 29 L N 0.049 121.230 121.223 -0.071 0.000 2.012 29 L HA -0.166 4.175 4.340 0.000 0.000 0.210 29 L C 2.266 179.098 176.870 -0.064 0.000 1.073 29 L CA 0.975 55.761 54.840 -0.091 0.000 0.748 29 L CB -0.565 41.373 42.059 -0.203 0.000 0.891 29 L HN 0.278 nan 8.230 nan 0.000 0.431 30 L N -0.360 120.821 121.223 -0.070 0.000 2.046 30 L HA -0.235 4.105 4.340 0.000 0.000 0.208 30 L C 2.611 179.460 176.870 -0.035 0.000 1.077 30 L CA 1.389 56.198 54.840 -0.052 0.000 0.747 30 L CB -0.499 41.527 42.059 -0.055 0.000 0.896 30 L HN 0.340 nan 8.230 nan 0.000 0.432 31 E N 0.343 120.526 120.200 -0.029 0.000 2.153 31 E HA -0.204 4.146 4.350 0.000 0.000 0.194 31 E C 1.666 178.265 176.600 -0.003 0.000 0.988 31 E CA 0.913 57.305 56.400 -0.014 0.000 0.811 31 E CB 0.256 29.951 29.700 -0.009 0.000 0.746 31 E HN 0.274 nan 8.360 nan 0.000 0.466 32 K N -0.835 119.566 120.400 0.000 0.000 2.487 32 K HA 0.062 4.382 4.320 0.000 0.000 0.192 32 K C 0.954 177.550 176.600 -0.006 0.000 1.027 32 K CA 0.785 57.076 56.287 0.007 0.000 1.054 32 K CB 1.013 33.523 32.500 0.017 0.000 0.824 32 K HN 0.320 nan 8.250 nan 0.000 0.510 33 G N 1.325 110.116 108.800 -0.015 0.000 2.168 33 G HA2 -0.162 3.798 3.960 0.000 0.000 0.197 33 G HA3 -0.162 3.798 3.960 0.000 0.000 0.197 33 G C 0.025 174.910 174.900 -0.025 0.000 0.997 33 G CA -0.604 44.486 45.100 -0.017 0.000 0.658 33 G HN 0.105 nan 8.290 nan 0.000 0.513 34 I N 1.881 122.429 120.570 -0.036 0.000 2.588 34 I HA 0.192 4.362 4.170 0.000 0.000 0.283 34 I C 0.976 177.068 176.117 -0.042 0.000 1.119 34 I CA -0.187 61.086 61.300 -0.045 0.000 1.419 34 I CB 0.844 38.806 38.000 -0.062 0.000 1.394 34 I HN 0.069 nan 8.210 nan 0.000 0.562 35 D N 4.430 124.806 120.400 -0.040 0.000 2.240 35 D HA 0.193 4.833 4.640 0.000 0.000 0.206 35 D C 0.559 176.831 176.300 -0.046 0.000 0.963 35 D CA 0.771 54.750 54.000 -0.035 0.000 0.863 35 D CB 0.834 41.621 40.800 -0.022 0.000 0.973 35 D HN 0.627 nan 8.370 nan 0.000 0.501 36 A N 0.026 122.806 122.820 -0.066 0.000 2.609 36 A HA 0.653 4.973 4.320 0.000 0.000 0.291 36 A C -1.545 175.993 177.584 -0.076 0.000 1.096 36 A CA -0.605 51.387 52.037 -0.075 0.000 0.684 36 A CB 1.288 20.224 19.000 -0.107 0.000 1.282 36 A HN -0.002 nan 8.150 nan 0.000 0.412 37 I N 0.929 121.464 120.570 -0.058 0.000 2.436 37 I HA 0.345 4.515 4.170 0.000 0.000 0.289 37 I C -1.014 175.117 176.117 0.025 0.000 1.010 37 I CA -0.205 61.078 61.300 -0.028 0.000 1.098 37 I CB 1.765 39.744 38.000 -0.035 0.000 1.266 37 I HN 0.680 nan 8.210 nan 0.000 0.434 38 F N 7.550 127.409 119.950 -0.151 0.000 2.391 38 F HA 0.511 5.038 4.527 0.000 0.000 0.359 38 F C -0.475 175.270 175.800 -0.091 0.000 1.122 38 F CA -0.784 57.112 58.000 -0.173 0.000 1.120 38 F CB 0.855 39.712 39.000 -0.238 0.000 1.142 38 F HN 0.078 nan 8.300 nan 0.000 0.483 39 V N 6.596 126.380 119.914 -0.218 0.000 2.407 39 V HA 0.223 4.343 4.120 0.000 0.000 0.278 39 V C -0.212 175.683 176.094 -0.331 0.000 1.037 39 V CA -0.835 61.357 62.300 -0.179 0.000 0.900 39 V CB 1.076 32.930 31.823 0.051 0.000 0.983 39 V HN 0.974 nan 8.190 nan 0.000 0.459 40 N N 2.190 120.729 118.700 -0.268 0.000 2.862 40 N HA -0.127 4.614 4.740 0.000 0.000 0.248 40 N C 0.476 175.788 175.510 -0.330 0.000 1.116 40 N CA 1.024 53.959 53.050 -0.190 0.000 0.727 40 N CB -1.172 37.262 38.487 -0.088 0.000 1.083 40 N HN 0.940 nan 8.380 nan 0.000 0.555 41 G N -0.344 108.086 108.800 -0.616 0.000 2.588 41 G HA2 0.304 4.264 3.960 0.000 0.000 0.278 41 G HA3 0.304 4.264 3.960 0.000 0.000 0.278 41 G C 1.134 176.076 174.900 0.070 0.000 1.307 41 G CA 0.532 45.329 45.100 -0.505 0.000 1.016 41 G HN 0.093 nan 8.290 nan 0.000 0.503 42 T N 0.074 114.852 114.554 0.372 0.000 2.699 42 T HA -0.167 4.183 4.350 0.000 0.000 0.268 42 T C 2.610 177.450 174.700 0.233 0.000 1.036 42 T CA 2.110 64.406 62.100 0.327 0.000 1.147 42 T CB -0.446 68.716 68.868 0.491 0.000 0.862 42 T HN 0.467 nan 8.240 nan 0.000 0.446 43 T N 0.961 115.643 114.554 0.214 0.000 2.867 43 T HA 0.017 4.368 4.350 0.000 0.000 0.268 43 T C 2.041 176.833 174.700 0.154 0.000 1.057 43 T CA 1.113 63.325 62.100 0.187 0.000 1.136 43 T CB -0.475 68.493 68.868 0.167 0.000 0.874 43 T HN 0.518 nan 8.240 nan 0.000 0.466 44 G N 0.560 109.417 108.800 0.094 0.000 3.026 44 G HA2 0.278 4.238 3.960 0.000 0.000 0.208 44 G HA3 0.278 4.238 3.960 0.000 0.000 0.208 44 G C 0.443 175.435 174.900 0.153 0.000 1.169 44 G CA -0.323 44.825 45.100 0.080 0.000 0.788 44 G HN 0.387 nan 8.290 nan 0.000 0.533 45 L N -0.735 120.602 121.223 0.189 0.000 3.865 45 L HA -0.202 4.138 4.340 0.000 0.000 0.408 45 L C 2.210 179.175 176.870 0.159 0.000 1.209 45 L CA 0.388 55.348 54.840 0.201 0.000 0.940 45 L CB -1.715 40.521 42.059 0.296 0.000 1.971 45 L HN 0.275 nan 8.230 nan 0.000 0.899 46 G N 0.136 109.011 108.800 0.125 0.000 2.719 46 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 46 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 46 G C -0.514 174.469 174.900 0.138 0.000 1.234 46 G CA 1.281 46.450 45.100 0.116 0.000 0.788 46 G HN 0.440 nan 8.290 nan 0.000 0.619 47 P HA 0.052 nan 4.420 nan 0.000 0.221 47 P C 1.670 179.054 177.300 0.141 0.000 1.145 47 P CA 1.653 64.838 63.100 0.143 0.000 0.795 47 P CB -0.103 31.597 31.700 -0.001 0.000 0.775 48 A N -1.355 121.531 122.820 0.109 0.000 2.178 48 A HA 0.081 4.401 4.320 0.000 0.000 0.211 48 A C 0.977 178.624 177.584 0.105 0.000 1.157 48 A CA 0.232 52.319 52.037 0.084 0.000 0.780 48 A CB -0.776 18.252 19.000 0.046 0.000 0.828 48 A HN 0.121 nan 8.150 nan 0.000 0.476 49 L N 1.577 122.883 121.223 0.139 0.000 2.326 49 L HA 0.264 4.604 4.340 0.000 0.000 0.278 49 L C 0.957 177.892 176.870 0.107 0.000 1.092 49 L CA -0.578 54.350 54.840 0.146 0.000 0.810 49 L CB 1.366 43.512 42.059 0.146 0.000 1.153 49 L HN 0.379 nan 8.230 nan 0.000 0.439 50 S N 1.831 117.586 115.700 0.093 0.000 2.608 50 S HA 0.080 4.550 4.470 0.000 0.000 0.261 50 S C 0.971 175.606 174.600 0.058 0.000 1.314 50 S CA -0.499 57.741 58.200 0.066 0.000 0.992 50 S CB 1.174 64.404 63.200 0.050 0.000 0.935 50 S HN 0.735 nan 8.310 nan 0.000 0.564 51 K N 0.467 120.892 120.400 0.042 0.000 2.020 51 K HA -0.211 4.109 4.320 0.000 0.000 0.212 51 K C 1.218 177.824 176.600 0.009 0.000 1.050 51 K CA 2.146 58.451 56.287 0.029 0.000 0.929 51 K CB -0.509 32.002 32.500 0.018 0.000 0.714 51 K HN 0.669 nan 8.250 nan 0.000 0.443 52 D N 0.595 120.991 120.400 -0.007 0.000 2.144 52 D HA -0.145 4.495 4.640 0.000 0.000 0.199 52 D C 1.779 178.068 176.300 -0.018 0.000 0.984 52 D CA 1.214 55.192 54.000 -0.037 0.000 0.834 52 D CB -0.095 40.688 40.800 -0.029 0.000 0.955 52 D HN 0.414 nan 8.370 nan 0.000 0.465 53 E N 0.627 120.841 120.200 0.024 0.000 2.077 53 E HA -0.131 4.219 4.350 0.000 0.000 0.193 53 E C 2.049 178.682 176.600 0.056 0.000 0.989 53 E CA 0.768 57.194 56.400 0.043 0.000 0.800 53 E CB 0.079 29.831 29.700 0.087 0.000 0.746 53 E HN 0.246 nan 8.360 nan 0.000 0.452 54 K N 0.572 121.023 120.400 0.085 0.000 2.063 54 K HA -0.186 4.134 4.320 0.000 0.000 0.208 54 K C 2.301 179.058 176.600 0.261 0.000 1.048 54 K CA 1.105 57.490 56.287 0.163 0.000 0.928 54 K CB -0.169 32.410 32.500 0.132 0.000 0.713 54 K HN 0.014 nan 8.250 nan 0.000 0.442 55 R N 0.976 121.545 120.500 0.115 0.000 2.073 55 R HA -0.154 4.186 4.340 0.000 0.000 0.234 55 R C 2.110 178.345 176.300 -0.109 0.000 1.134 55 R CA 1.410 57.445 56.100 -0.109 0.000 0.952 55 R CB 0.050 30.068 30.300 -0.471 0.000 0.850 55 R HN 0.133 nan 8.270 nan 0.000 0.433 56 Q N 0.470 120.228 119.800 -0.071 0.000 2.224 56 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 56 Q C 1.675 177.668 176.000 -0.012 0.000 0.970 56 Q CA 1.082 56.858 55.803 -0.045 0.000 0.865 56 Q CB -0.409 28.307 28.738 -0.037 0.000 0.922 56 Q HN 0.375 nan 8.270 nan 0.000 0.445 57 N N 0.588 119.296 118.700 0.012 0.000 2.120 57 N HA -0.123 4.617 4.740 0.000 0.000 0.188 57 N C 1.725 177.242 175.510 0.012 0.000 1.024 57 N CA 0.602 53.661 53.050 0.015 0.000 0.852 57 N CB -0.321 38.190 38.487 0.039 0.000 1.003 57 N HN 0.150 nan 8.380 nan 0.000 0.424 58 L N 1.437 122.658 121.223 -0.002 0.000 2.056 58 L HA -0.047 4.293 4.340 0.000 0.000 0.207 58 L C 1.627 178.456 176.870 -0.067 0.000 1.078 58 L CA 1.517 56.289 54.840 -0.114 0.000 0.749 58 L CB -0.656 41.127 42.059 -0.460 0.000 0.901 58 L HN 0.094 nan 8.230 nan 0.000 0.433 59 N N -0.005 118.687 118.700 -0.013 0.000 2.104 59 N HA -0.159 4.582 4.740 0.000 0.000 0.190 59 N C 1.808 177.353 175.510 0.059 0.000 1.024 59 N CA 1.568 54.632 53.050 0.024 0.000 0.853 59 N CB -0.450 38.056 38.487 0.032 0.000 1.008 59 N HN 0.517 nan 8.380 nan 0.000 0.424 60 A N 1.075 123.915 122.820 0.032 0.000 1.873 60 A HA -0.031 4.289 4.320 0.000 0.000 0.215 60 A C 2.383 179.992 177.584 0.042 0.000 1.186 60 A CA 0.918 52.973 52.037 0.031 0.000 0.616 60 A CB -0.755 18.250 19.000 0.007 0.000 0.823 60 A HN 0.220 nan 8.150 nan 0.000 0.442 61 L N -2.244 119.002 121.223 0.039 0.000 2.201 61 L HA -0.154 4.186 4.340 0.000 0.000 0.212 61 L C 2.469 179.390 176.870 0.085 0.000 1.105 61 L CA 1.276 56.140 54.840 0.039 0.000 0.775 61 L CB -0.517 41.553 42.059 0.018 0.000 0.913 61 L HN 0.601 nan 8.230 nan 0.000 0.440 62 Y N 0.889 121.155 120.300 -0.056 0.000 2.315 62 Y HA -0.293 4.257 4.550 0.000 0.000 0.288 62 Y C 2.052 177.971 175.900 0.030 0.000 1.154 62 Y CA 1.206 59.267 58.100 -0.065 0.000 1.229 62 Y CB 0.083 38.453 38.460 -0.151 0.000 0.980 62 Y HN 0.263 nan 8.280 nan 0.000 0.540 63 D N -0.984 119.457 120.400 0.068 0.000 2.269 63 D HA -0.113 4.527 4.640 0.000 0.000 0.208 63 D C 2.034 178.318 176.300 -0.026 0.000 0.963 63 D CA 0.931 54.931 54.000 0.001 0.000 0.864 63 D CB 0.163 40.975 40.800 0.020 0.000 0.936 63 D HN 0.292 nan 8.370 nan 0.000 0.505 64 V N -0.884 119.022 119.914 -0.013 0.000 2.492 64 V HA 0.079 4.199 4.120 0.000 0.000 0.241 64 V C 1.125 177.197 176.094 -0.038 0.000 1.041 64 V CA 0.829 63.110 62.300 -0.031 0.000 1.057 64 V CB 0.595 32.401 31.823 -0.029 0.000 0.711 64 V HN 0.117 nan 8.190 nan 0.000 0.468 65 T N -2.586 111.969 114.554 0.001 0.000 2.840 65 T HA 0.366 4.716 4.350 0.000 0.000 0.317 65 T C -0.190 174.605 174.700 0.157 0.000 1.401 65 T CA -0.478 61.630 62.100 0.014 0.000 1.028 65 T CB 1.512 70.373 68.868 -0.012 0.000 1.317 65 T HN 0.368 nan 8.240 nan 0.000 0.495 66 H N 1.032 120.038 119.070 -0.106 0.000 2.551 66 H HA 0.250 4.806 4.556 0.000 0.000 0.271 66 H C 0.473 175.792 175.328 -0.016 0.000 0.984 66 H CA -0.234 55.787 56.048 -0.045 0.000 1.164 66 H CB 0.554 30.276 29.762 -0.065 0.000 1.437 66 H HN 0.072 nan 8.280 nan 0.000 0.550 67 K N 2.097 122.545 120.400 0.080 0.000 2.480 67 K HA 0.198 4.519 4.320 0.000 0.000 0.241 67 K C -0.721 175.871 176.600 -0.013 0.000 1.261 67 K CA 0.142 56.440 56.287 0.019 0.000 1.193 67 K CB 0.009 32.506 32.500 -0.005 0.000 1.598 67 K HN 0.252 nan 8.250 nan 0.000 0.278 68 L N 2.310 123.523 121.223 -0.017 0.000 2.362 68 L HA 0.539 4.879 4.340 0.000 0.000 0.275 68 L C -0.114 176.711 176.870 -0.074 0.000 0.998 68 L CA -0.882 53.938 54.840 -0.032 0.000 0.820 68 L CB 1.767 43.817 42.059 -0.015 0.000 1.270 68 L HN 0.147 nan 8.230 nan 0.000 0.415 69 I N 3.105 123.637 120.570 -0.064 0.000 2.330 69 I HA 0.260 4.430 4.170 0.000 0.000 0.289 69 I C -0.639 175.567 176.117 0.148 0.000 1.001 69 I CA -0.202 61.037 61.300 -0.101 0.000 1.193 69 I CB 1.424 39.224 38.000 -0.334 0.000 1.345 69 I HN 0.463 nan 8.210 nan 0.000 0.461 70 F N 6.634 126.555 119.950 -0.049 0.000 2.375 70 F HA 0.258 4.785 4.527 0.000 0.000 0.362 70 F C 0.482 176.313 175.800 0.051 0.000 1.129 70 F CA -0.582 57.407 58.000 -0.018 0.000 1.154 70 F CB 0.502 39.475 39.000 -0.045 0.000 1.205 70 F HN 0.466 nan 8.300 nan 0.000 0.513 71 Q N 5.470 125.187 119.800 -0.138 0.000 2.288 71 Q HA 0.205 4.545 4.340 0.000 0.000 0.258 71 Q C 0.170 175.919 176.000 -0.418 0.000 0.957 71 Q CA -0.040 55.669 55.803 -0.157 0.000 0.919 71 Q CB 1.800 30.436 28.738 -0.170 0.000 1.185 71 Q HN 0.782 nan 8.270 nan 0.000 0.408 72 V N 1.328 121.040 119.914 -0.337 0.000 3.346 72 V HA 0.479 4.599 4.120 0.000 0.000 0.309 72 V C 0.688 176.697 176.094 -0.141 0.000 1.457 72 V CA 0.124 62.205 62.300 -0.365 0.000 1.069 72 V CB 0.368 31.957 31.823 -0.390 0.000 0.944 72 V HN 0.578 nan 8.190 nan 0.000 0.449 73 G N 1.377 110.098 108.800 -0.131 0.000 2.441 73 G HA2 0.502 4.462 3.960 0.000 0.000 0.243 73 G HA3 0.502 4.462 3.960 0.000 0.000 0.243 73 G C -0.047 174.905 174.900 0.087 0.000 1.281 73 G CA 0.844 45.883 45.100 -0.102 0.000 0.854 73 G HN 1.262 nan 8.290 nan 0.000 0.560 74 S N 0.497 116.336 115.700 0.231 0.000 2.636 74 S HA 0.337 4.807 4.470 0.000 0.000 0.268 74 S C 0.194 174.952 174.600 0.263 0.000 1.159 74 S CA -0.888 57.499 58.200 0.310 0.000 0.815 74 S CB 0.849 64.157 63.200 0.181 0.000 1.130 74 S HN 0.406 nan 8.310 nan 0.000 0.471 75 L N 1.104 122.415 121.223 0.146 0.000 2.645 75 L HA 0.368 4.708 4.340 0.000 0.000 0.234 75 L C 0.329 177.224 176.870 0.042 0.000 1.165 75 L CA 0.179 55.035 54.840 0.027 0.000 0.944 75 L CB -0.591 41.437 42.059 -0.053 0.000 1.149 75 L HN 0.624 nan 8.230 nan 0.000 0.446 76 N N 0.177 118.919 118.700 0.070 0.000 2.549 76 N HA 0.092 4.832 4.740 0.000 0.000 0.281 76 N C 0.252 175.799 175.510 0.061 0.000 1.084 76 N CA -0.432 52.644 53.050 0.043 0.000 0.862 76 N CB 1.561 40.065 38.487 0.029 0.000 1.333 76 N HN -0.111 nan 8.380 nan 0.000 0.523 77 L N 3.809 125.066 121.223 0.057 0.000 2.191 77 L HA 0.058 4.398 4.340 0.000 0.000 0.212 77 L C 1.289 178.156 176.870 -0.005 0.000 1.103 77 L CA 1.564 56.425 54.840 0.036 0.000 0.769 77 L CB -0.526 41.541 42.059 0.013 0.000 0.908 77 L HN 0.530 nan 8.230 nan 0.000 0.438 78 N N 0.070 118.768 118.700 -0.002 0.000 2.149 78 N HA -0.183 4.557 4.740 0.000 0.000 0.188 78 N C 1.433 176.947 175.510 0.007 0.000 1.019 78 N CA 1.613 54.661 53.050 -0.004 0.000 0.857 78 N CB -0.342 38.142 38.487 -0.004 0.000 0.997 78 N HN 0.423 nan 8.380 nan 0.000 0.426 79 D N 0.263 120.674 120.400 0.018 0.000 2.123 79 D HA -0.041 4.599 4.640 0.000 0.000 0.200 79 D C 2.135 178.451 176.300 0.026 0.000 0.976 79 D CA 0.422 54.437 54.000 0.025 0.000 0.831 79 D CB -0.335 40.485 40.800 0.034 0.000 0.974 79 D HN -0.014 nan 8.370 nan 0.000 0.469 80 V N 1.330 121.255 119.914 0.019 0.000 2.287 80 V HA -0.269 3.851 4.120 0.000 0.000 0.248 80 V C 2.431 178.518 176.094 -0.011 0.000 1.053 80 V CA 1.314 63.609 62.300 -0.009 0.000 1.027 80 V CB -0.370 31.428 31.823 -0.041 0.000 0.646 80 V HN 0.201 nan 8.190 nan 0.000 0.447 81 M N -0.574 119.016 119.600 -0.017 0.000 2.213 81 M HA -0.141 4.339 4.480 0.000 0.000 0.263 81 M C 2.102 178.426 176.300 0.041 0.000 1.062 81 M CA 1.368 56.665 55.300 -0.004 0.000 1.105 81 M CB -1.289 31.298 32.600 -0.021 0.000 1.385 81 M HN 0.472 nan 8.290 nan 0.000 0.417 82 E N 0.080 120.309 120.200 0.049 0.000 2.072 82 E HA -0.125 4.225 4.350 0.000 0.000 0.191 82 E C 2.183 178.873 176.600 0.151 0.000 0.985 82 E CA 0.905 57.351 56.400 0.077 0.000 0.801 82 E CB -0.137 29.592 29.700 0.049 0.000 0.750 82 E HN 0.447 nan 8.360 nan 0.000 0.452 83 L N 0.549 121.868 121.223 0.160 0.000 2.093 83 L HA -0.150 4.190 4.340 0.000 0.000 0.208 83 L C 2.464 179.568 176.870 0.391 0.000 1.085 83 L CA 0.588 55.622 54.840 0.324 0.000 0.755 83 L CB -0.362 41.812 42.059 0.192 0.000 0.904 83 L HN 0.054 nan 8.230 nan 0.000 0.435 84 V N 0.117 120.152 119.914 0.200 0.000 2.343 84 V HA -0.289 3.831 4.120 0.000 0.000 0.247 84 V C 2.463 178.653 176.094 0.159 0.000 1.051 84 V CA 1.775 64.178 62.300 0.172 0.000 1.036 84 V CB -0.521 31.350 31.823 0.079 0.000 0.654 84 V HN 0.426 nan 8.190 nan 0.000 0.451 85 K N -0.458 120.023 120.400 0.135 0.000 2.057 85 K HA -0.187 4.133 4.320 0.000 0.000 0.207 85 K C 2.095 178.773 176.600 0.129 0.000 1.049 85 K CA 1.928 58.276 56.287 0.102 0.000 0.931 85 K CB -0.397 32.154 32.500 0.084 0.000 0.714 85 K HN 0.535 nan 8.250 nan 0.000 0.440 86 F N 1.976 121.960 119.950 0.057 0.000 2.102 86 F HA -0.259 4.268 4.527 0.000 0.000 0.298 86 F C 2.335 178.136 175.800 0.002 0.000 1.105 86 F CA 1.791 59.805 58.000 0.025 0.000 1.239 86 F CB -0.314 38.710 39.000 0.040 0.000 0.991 86 F HN 0.006 nan 8.300 nan 0.000 0.474 87 S N 0.079 115.628 115.700 -0.252 0.000 2.481 87 S HA -0.152 4.318 4.470 0.000 0.000 0.231 87 S C 1.603 176.160 174.600 -0.072 0.000 0.996 87 S CA 0.973 58.948 58.200 -0.376 0.000 0.942 87 S CB -0.804 62.453 63.200 0.095 0.000 0.768 87 S HN 0.465 nan 8.310 nan 0.000 0.520 88 N N 2.052 120.739 118.700 -0.022 0.000 2.364 88 N HA -0.032 4.708 4.740 0.000 0.000 0.183 88 N C 1.172 176.615 175.510 -0.112 0.000 1.022 88 N CA 1.081 54.088 53.050 -0.072 0.000 0.883 88 N CB -0.268 38.178 38.487 -0.068 0.000 0.965 88 N HN 0.547 nan 8.380 nan 0.000 0.438 89 E N -0.459 119.647 120.200 -0.156 0.000 2.479 89 E HA 0.099 4.449 4.350 0.000 0.000 0.193 89 E C 0.178 176.653 176.600 -0.208 0.000 1.049 89 E CA 0.200 56.506 56.400 -0.156 0.000 0.870 89 E CB 0.252 29.866 29.700 -0.143 0.000 0.944 89 E HN 0.300 nan 8.360 nan 0.000 0.492 90 M N 0.450 119.897 119.600 -0.255 0.000 2.508 90 M HA 0.233 4.713 4.480 0.000 0.000 0.327 90 M C -0.307 175.940 176.300 -0.089 0.000 1.160 90 M CA -0.885 54.176 55.300 -0.399 0.000 0.980 90 M CB 1.510 33.634 32.600 -0.794 0.000 1.693 90 M HN -0.253 nan 8.290 nan 0.000 0.452 91 D N 3.655 124.057 120.400 0.004 0.000 2.517 91 D HA 0.459 5.099 4.640 0.000 0.000 0.220 91 D C -0.588 175.765 176.300 0.088 0.000 1.158 91 D CA -0.150 53.940 54.000 0.150 0.000 0.992 91 D CB -0.253 40.690 40.800 0.239 0.000 1.058 91 D HN 0.555 nan 8.370 nan 0.000 0.516 92 I N -1.199 119.335 120.570 -0.061 0.000 3.264 92 I HA 0.378 4.548 4.170 0.000 0.000 0.309 92 I C 0.497 176.545 176.117 -0.114 0.000 1.099 92 I CA -1.137 60.074 61.300 -0.148 0.000 0.989 92 I CB 1.090 38.900 38.000 -0.317 0.000 1.250 92 I HN 0.002 nan 8.210 nan 0.000 0.478 93 L N 1.381 122.557 121.223 -0.078 0.000 2.072 93 L HA 0.469 4.809 4.340 0.000 0.000 0.205 93 L C 0.746 177.645 176.870 0.049 0.000 1.079 93 L CA 1.943 56.782 54.840 -0.001 0.000 0.752 93 L CB -0.466 41.566 42.059 -0.044 0.000 0.906 93 L HN 1.011 nan 8.230 nan 0.000 0.436 94 G N -2.673 106.079 108.800 -0.079 0.000 2.349 94 G HA2 0.404 4.365 3.960 0.000 0.000 0.294 94 G HA3 0.404 4.365 3.960 0.000 0.000 0.294 94 G C -2.083 172.837 174.900 0.032 0.000 1.380 94 G CA 0.044 45.194 45.100 0.084 0.000 0.811 94 G HN -0.024 nan 8.290 nan 0.000 0.519 95 V N -0.275 119.757 119.914 0.196 0.000 2.628 95 V HA 0.880 5.000 4.120 0.000 0.000 0.306 95 V C -0.119 176.111 176.094 0.225 0.000 1.045 95 V CA 0.039 62.454 62.300 0.192 0.000 0.905 95 V CB 1.740 33.690 31.823 0.211 0.000 0.997 95 V HN 1.339 nan 8.190 nan 0.000 0.436 96 S N 3.948 119.757 115.700 0.182 0.000 2.599 96 S HA 0.831 5.301 4.470 0.000 0.000 0.287 96 S C -1.010 173.734 174.600 0.240 0.000 1.105 96 S CA -0.189 58.169 58.200 0.263 0.000 0.899 96 S CB 1.967 65.352 63.200 0.309 0.000 1.100 96 S HN 1.197 nan 8.310 nan 0.000 0.482 97 S N 0.976 116.894 115.700 0.362 0.000 2.533 97 S HA 0.541 5.011 4.470 0.000 0.000 0.271 97 S C -1.133 173.750 174.600 0.471 0.000 1.143 97 S CA -0.737 57.641 58.200 0.297 0.000 0.891 97 S CB 0.593 63.917 63.200 0.207 0.000 1.105 97 S HN 0.954 nan 8.310 nan 0.000 0.468 98 H N 1.116 120.471 119.070 0.475 0.000 2.544 98 H HA 0.710 5.267 4.556 0.000 0.000 0.365 98 H C 0.800 176.285 175.328 0.262 0.000 1.268 98 H CA -0.167 56.070 56.048 0.316 0.000 1.400 98 H CB 0.086 29.853 29.762 0.008 0.000 1.538 98 H HN 0.544 nan 8.280 nan 0.000 0.597 99 S N 0.102 116.053 115.700 0.419 0.000 2.608 99 S HA 0.277 4.747 4.470 0.000 0.000 0.261 99 S C -2.404 172.278 174.600 0.136 0.000 1.314 99 S CA -1.186 57.129 58.200 0.193 0.000 0.992 99 S CB 0.221 63.587 63.200 0.276 0.000 0.935 99 S HN 0.612 nan 8.310 nan 0.000 0.564 100 P HA 0.235 nan 4.420 nan 0.000 0.267 100 P C -0.917 176.616 177.300 0.389 0.000 1.201 100 P CA 0.189 63.282 63.100 -0.011 0.000 0.775 100 P CB -0.007 31.547 31.700 -0.243 0.000 0.854 101 Y N -0.254 120.187 120.300 0.234 0.000 2.715 101 Y HA 0.467 5.017 4.550 0.000 0.000 0.331 101 Y C 0.914 177.007 175.900 0.321 0.000 1.197 101 Y CA -1.379 56.883 58.100 0.270 0.000 1.079 101 Y CB -0.229 38.306 38.460 0.124 0.000 1.298 101 Y HN 0.518 nan 8.280 nan 0.000 0.477 102 Y N -0.327 120.025 120.300 0.086 0.000 2.734 102 Y HA -0.385 4.165 4.550 0.000 0.000 0.481 102 Y C -0.454 175.339 175.900 -0.179 0.000 1.145 102 Y CA 1.155 59.153 58.100 -0.170 0.000 2.851 102 Y CB -1.687 36.495 38.460 -0.463 0.000 1.011 102 Y HN 0.583 nan 8.280 nan 0.000 0.572 103 F N 5.249 125.320 119.950 0.202 0.000 2.541 103 F HA 0.323 4.850 4.527 0.000 0.000 0.378 103 F C -1.696 174.165 175.800 0.102 0.000 1.068 103 F CA -1.237 56.844 58.000 0.135 0.000 1.199 103 F CB -0.103 39.013 39.000 0.193 0.000 1.091 103 F HN -0.079 nan 8.300 nan 0.000 0.555 104 P HA 0.301 nan 4.420 nan 0.000 0.279 104 P C -0.509 176.878 177.300 0.146 0.000 1.252 104 P CA -0.607 62.528 63.100 0.058 0.000 0.811 104 P CB 0.691 32.352 31.700 -0.064 0.000 1.035 105 R N -1.079 119.493 120.500 0.121 0.000 3.641 105 R HA -0.152 4.188 4.340 0.000 0.000 0.286 105 R C -0.334 176.007 176.300 0.069 0.000 1.153 105 R CA 0.144 56.300 56.100 0.094 0.000 0.775 105 R CB -2.403 27.915 30.300 0.029 0.000 1.215 105 R HN 0.447 nan 8.270 nan 0.000 0.474 106 L N 1.328 122.645 121.223 0.156 0.000 2.380 106 L HA 0.270 4.611 4.340 0.000 0.000 0.273 106 L C -1.465 175.239 176.870 -0.276 0.000 1.138 106 L CA -1.897 52.852 54.840 -0.152 0.000 0.832 106 L CB 0.266 42.253 42.059 -0.120 0.000 1.124 106 L HN -0.197 nan 8.230 nan 0.000 0.454 107 P HA -0.029 nan 4.420 nan 0.000 0.267 107 P C 0.469 177.632 177.300 -0.229 0.000 1.200 107 P CA -0.140 62.716 63.100 -0.406 0.000 0.772 107 P CB 0.594 31.950 31.700 -0.574 0.000 0.855 108 E N 2.827 122.988 120.200 -0.066 0.000 2.160 108 E HA -0.264 4.086 4.350 0.000 0.000 0.195 108 E C 1.486 178.129 176.600 0.071 0.000 0.991 108 E CA 1.347 57.757 56.400 0.017 0.000 0.810 108 E CB 0.010 29.742 29.700 0.052 0.000 0.742 108 E HN 0.459 nan 8.360 nan 0.000 0.466 109 K N -0.431 120.022 120.400 0.089 0.000 2.209 109 K HA -0.157 4.163 4.320 0.000 0.000 0.204 109 K C 1.721 178.500 176.600 0.299 0.000 1.048 109 K CA 1.193 57.585 56.287 0.176 0.000 0.940 109 K CB -0.316 32.289 32.500 0.175 0.000 0.729 109 K HN 0.050 nan 8.250 nan 0.000 0.451 110 F N 1.619 121.567 119.950 -0.004 0.000 2.146 110 F HA -0.060 4.468 4.527 0.000 0.000 0.298 110 F C 1.956 177.757 175.800 0.002 0.000 1.096 110 F CA 0.517 58.505 58.000 -0.021 0.000 1.275 110 F CB -0.633 38.320 39.000 -0.078 0.000 1.008 110 F HN -0.081 nan 8.300 nan 0.000 0.480 111 L N -0.028 121.303 121.223 0.180 0.000 2.046 111 L HA -0.124 4.216 4.340 0.000 0.000 0.208 111 L C 2.631 179.686 176.870 0.309 0.000 1.077 111 L CA 1.794 56.730 54.840 0.161 0.000 0.747 111 L CB -1.889 40.235 42.059 0.109 0.000 0.896 111 L HN 0.089 nan 8.230 nan 0.000 0.432 112 A N -0.702 122.268 122.820 0.250 0.000 1.902 112 A HA -0.213 4.107 4.320 0.000 0.000 0.217 112 A C 2.370 180.082 177.584 0.213 0.000 1.181 112 A CA 1.621 53.801 52.037 0.239 0.000 0.623 112 A CB -0.408 18.689 19.000 0.161 0.000 0.818 112 A HN 0.376 nan 8.150 nan 0.000 0.443 113 K N -1.875 118.625 120.400 0.167 0.000 2.148 113 K HA -0.126 4.194 4.320 0.000 0.000 0.204 113 K C 1.918 178.570 176.600 0.086 0.000 1.050 113 K CA 1.455 57.800 56.287 0.098 0.000 0.942 113 K CB -0.319 32.207 32.500 0.044 0.000 0.724 113 K HN 0.639 nan 8.250 nan 0.000 0.446 114 Y N 0.371 120.656 120.300 -0.026 0.000 2.114 114 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 114 Y C 1.825 177.652 175.900 -0.122 0.000 1.143 114 Y CA 1.613 59.640 58.100 -0.121 0.000 1.135 114 Y CB -0.335 37.999 38.460 -0.210 0.000 0.980 114 Y HN -0.005 nan 8.280 nan 0.000 0.499 115 Y N 0.661 121.017 120.300 0.093 0.000 2.314 115 Y HA -0.140 4.410 4.550 0.000 0.000 0.293 115 Y C 2.626 178.503 175.900 -0.039 0.000 1.129 115 Y CA 1.618 59.718 58.100 0.000 0.000 1.201 115 Y CB -0.571 37.959 38.460 0.117 0.000 0.999 115 Y HN 0.323 nan 8.280 nan 0.000 0.541 116 E N 0.473 120.752 120.200 0.132 0.000 2.110 116 E HA -0.282 4.068 4.350 0.000 0.000 0.193 116 E C 1.959 178.562 176.600 0.005 0.000 0.988 116 E CA 1.423 57.864 56.400 0.069 0.000 0.804 116 E CB 0.054 29.793 29.700 0.065 0.000 0.745 116 E HN 0.380 nan 8.360 nan 0.000 0.458 117 E N 0.762 120.932 120.200 -0.051 0.000 2.106 117 E HA -0.123 4.227 4.350 0.000 0.000 0.192 117 E C 1.956 178.497 176.600 -0.098 0.000 0.984 117 E CA 1.123 57.473 56.400 -0.083 0.000 0.806 117 E CB -0.225 29.403 29.700 -0.120 0.000 0.750 117 E HN 0.401 nan 8.360 nan 0.000 0.458 118 I N 0.349 120.828 120.570 -0.151 0.000 2.179 118 I HA -0.272 3.898 4.170 0.000 0.000 0.242 118 I C 2.315 178.425 176.117 -0.010 0.000 1.088 118 I CA 1.185 62.423 61.300 -0.103 0.000 1.357 118 I CB -0.406 37.517 38.000 -0.127 0.000 1.051 118 I HN 0.180 nan 8.210 nan 0.000 0.409 119 A N 0.451 123.283 122.820 0.020 0.000 2.015 119 A HA -0.203 4.117 4.320 0.000 0.000 0.219 119 A C 2.415 180.008 177.584 0.015 0.000 1.163 119 A CA 1.312 53.370 52.037 0.034 0.000 0.646 119 A CB -0.596 18.433 19.000 0.048 0.000 0.806 119 A HN 0.344 nan 8.150 nan 0.000 0.448 120 R N -0.646 119.855 120.500 0.002 0.000 2.092 120 R HA -0.064 4.276 4.340 0.000 0.000 0.231 120 R C 1.326 177.623 176.300 -0.005 0.000 1.119 120 R CA 1.586 57.684 56.100 -0.003 0.000 0.970 120 R CB -0.096 30.198 30.300 -0.010 0.000 0.864 120 R HN 0.447 nan 8.270 nan 0.000 0.440 121 I N -0.412 120.154 120.570 -0.006 0.000 3.526 121 I HA 0.048 4.218 4.170 0.000 0.000 0.294 121 I C 0.887 177.005 176.117 0.003 0.000 1.229 121 I CA 0.330 61.627 61.300 -0.004 0.000 1.408 121 I CB -0.397 37.600 38.000 -0.006 0.000 1.127 121 I HN -0.021 nan 8.210 nan 0.000 0.439 122 S N 1.475 117.185 115.700 0.017 0.000 2.549 122 S HA 0.075 4.545 4.470 0.000 0.000 0.279 122 S C 1.327 175.925 174.600 -0.004 0.000 1.321 122 S CA 0.084 58.304 58.200 0.035 0.000 1.054 122 S CB 0.500 63.749 63.200 0.082 0.000 0.899 122 S HN 0.405 nan 8.310 nan 0.000 0.497 123 S N 3.956 119.613 115.700 -0.071 0.000 2.577 123 S HA 0.239 4.709 4.470 0.000 0.000 0.219 123 S C 0.359 174.818 174.600 -0.234 0.000 0.962 123 S CA -0.349 57.758 58.200 -0.156 0.000 0.921 123 S CB -0.158 62.916 63.200 -0.210 0.000 0.789 123 S HN 0.779 nan 8.310 nan 0.000 0.497 124 H N 1.334 120.428 119.070 0.040 0.000 2.595 124 H HA 0.502 5.058 4.556 0.000 0.000 0.346 124 H C -0.124 175.254 175.328 0.082 0.000 1.181 124 H CA -0.756 55.330 56.048 0.064 0.000 1.242 124 H CB 1.473 31.283 29.762 0.081 0.000 1.652 124 H HN 0.151 nan 8.280 nan 0.000 0.548 125 S N 1.395 117.259 115.700 0.273 0.000 2.537 125 S HA 0.007 4.477 4.470 0.000 0.000 0.286 125 S C 0.223 174.958 174.600 0.225 0.000 1.299 125 S CA -0.401 57.907 58.200 0.181 0.000 1.067 125 S CB 0.002 63.312 63.200 0.183 0.000 0.864 125 S HN 0.244 nan 8.310 nan 0.000 0.494 126 L N 5.094 126.380 121.223 0.105 0.000 2.276 126 L HA 0.456 4.796 4.340 0.000 0.000 0.286 126 L C -1.304 175.585 176.870 0.031 0.000 1.061 126 L CA -0.062 54.855 54.840 0.128 0.000 0.807 126 L CB -0.040 42.062 42.059 0.072 0.000 1.177 126 L HN 0.567 nan 8.230 nan 0.000 0.429 127 Y N 5.269 125.602 120.300 0.055 0.000 2.377 127 Y HA 0.535 5.085 4.550 0.000 0.000 0.339 127 Y C -0.030 175.900 175.900 0.049 0.000 1.011 127 Y CA -1.007 57.107 58.100 0.024 0.000 1.093 127 Y CB 1.693 40.150 38.460 -0.004 0.000 1.201 127 Y HN 0.337 nan 8.280 nan 0.000 0.455 128 I N 3.714 124.348 120.570 0.107 0.000 2.359 128 I HA 0.073 4.243 4.170 0.000 0.000 0.294 128 I C -0.801 175.447 176.117 0.218 0.000 0.987 128 I CA -1.057 60.295 61.300 0.086 0.000 1.225 128 I CB 1.020 38.925 38.000 -0.158 0.000 1.366 128 I HN 0.527 nan 8.210 nan 0.000 0.466 129 Y N 6.552 126.972 120.300 0.200 0.000 2.417 129 Y HA 0.361 4.911 4.550 0.000 0.000 0.336 129 Y C -0.260 175.808 175.900 0.281 0.000 0.961 129 Y CA -1.548 56.685 58.100 0.223 0.000 1.215 129 Y CB 0.653 39.334 38.460 0.369 0.000 1.120 129 Y HN 0.583 nan 8.280 nan 0.000 0.499 130 N N 5.133 124.026 118.700 0.323 0.000 2.437 130 N HA 0.209 4.949 4.740 0.000 0.000 0.259 130 N C -2.033 173.593 175.510 0.194 0.000 0.983 130 N CA -0.165 53.034 53.050 0.248 0.000 0.937 130 N CB 0.330 39.002 38.487 0.308 0.000 1.122 130 N HN 0.467 nan 8.380 nan 0.000 0.499 131 Y N 6.420 126.690 120.300 -0.050 0.000 2.516 131 Y HA 0.401 4.952 4.550 0.000 0.000 0.329 131 Y C -2.277 173.583 175.900 -0.067 0.000 1.095 131 Y CA -2.347 55.685 58.100 -0.112 0.000 1.213 131 Y CB 1.027 39.279 38.460 -0.347 0.000 1.109 131 Y HN 0.551 nan 8.280 nan 0.000 0.630 132 P HA -0.118 nan 4.420 nan 0.000 0.218 132 P C 1.442 178.715 177.300 -0.044 0.000 1.148 132 P CA 2.051 65.183 63.100 0.053 0.000 0.822 132 P CB 0.264 31.984 31.700 0.032 0.000 0.784 133 A N -0.397 122.416 122.820 -0.011 0.000 2.070 133 A HA 0.002 4.322 4.320 0.000 0.000 0.220 133 A C 2.215 179.612 177.584 -0.311 0.000 1.159 133 A CA 1.904 53.879 52.037 -0.104 0.000 0.656 133 A CB -1.213 17.808 19.000 0.035 0.000 0.800 133 A HN 0.245 nan 8.150 nan 0.000 0.453 134 A N -0.909 121.540 122.820 -0.619 0.000 1.920 134 A HA 0.109 4.430 4.320 0.000 0.000 0.209 134 A C 2.317 179.702 177.584 -0.332 0.000 1.229 134 A CA 1.815 53.466 52.037 -0.643 0.000 0.671 134 A CB -0.788 17.512 19.000 -1.167 0.000 0.886 134 A HN 0.664 nan 8.150 nan 0.000 0.461 135 T N -4.637 109.780 114.554 -0.228 0.000 3.054 135 T HA 0.379 4.729 4.350 0.000 0.000 0.259 135 T C 1.498 176.214 174.700 0.027 0.000 1.092 135 T CA 1.281 63.388 62.100 0.012 0.000 1.121 135 T CB 0.144 69.105 68.868 0.155 0.000 0.912 135 T HN 1.701 nan 8.240 nan 0.000 0.489 136 G N 0.372 109.097 108.800 -0.126 0.000 2.176 136 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 136 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 136 G C -0.212 174.368 174.900 -0.534 0.000 0.979 136 G CA 0.258 45.161 45.100 -0.328 0.000 0.641 136 G HN 0.647 nan 8.290 nan 0.000 0.530 137 Y N -0.029 120.297 120.300 0.045 0.000 2.499 137 Y HA 0.636 5.186 4.550 0.000 0.000 0.347 137 Y C -0.288 175.671 175.900 0.098 0.000 0.987 137 Y CA -1.279 56.866 58.100 0.076 0.000 1.044 137 Y CB 2.017 40.542 38.460 0.108 0.000 1.245 137 Y HN 0.076 nan 8.280 nan 0.000 0.461 138 D N 1.853 122.410 120.400 0.261 0.000 2.278 138 D HA 0.467 5.107 4.640 0.000 0.000 0.245 138 D C -1.050 175.419 176.300 0.283 0.000 1.052 138 D CA -0.292 53.852 54.000 0.241 0.000 0.834 138 D CB 1.014 41.922 40.800 0.180 0.000 1.194 138 D HN 0.429 nan 8.370 nan 0.000 0.481 139 I N 5.794 126.555 120.570 0.318 0.000 2.297 139 I HA 0.288 4.458 4.170 0.000 0.000 0.291 139 I C -1.884 174.409 176.117 0.293 0.000 1.033 139 I CA -1.715 59.752 61.300 0.278 0.000 1.253 139 I CB 1.272 39.411 38.000 0.232 0.000 1.396 139 I HN 0.221 nan 8.210 nan 0.000 0.476 140 P HA 0.277 nan 4.420 nan 0.000 0.281 140 P C -2.364 175.023 177.300 0.144 0.000 1.249 140 P CA -1.895 61.286 63.100 0.136 0.000 0.810 140 P CB 0.671 32.424 31.700 0.088 0.000 1.008 141 P HA -0.201 nan 4.420 nan 0.000 0.217 141 P C 1.757 179.094 177.300 0.061 0.000 1.148 141 P CA 1.873 65.041 63.100 0.113 0.000 0.828 141 P CB -0.386 31.341 31.700 0.045 0.000 0.783 142 S N -0.922 114.805 115.700 0.045 0.000 2.383 142 S HA -0.171 4.299 4.470 0.000 0.000 0.229 142 S C 1.922 176.550 174.600 0.046 0.000 1.030 142 S CA 1.203 59.426 58.200 0.038 0.000 1.002 142 S CB -1.399 61.822 63.200 0.034 0.000 0.829 142 S HN -0.031 nan 8.310 nan 0.000 0.467 143 I N 1.896 122.503 120.570 0.062 0.000 2.353 143 I HA 0.017 4.187 4.170 0.000 0.000 0.248 143 I C 2.342 178.482 176.117 0.039 0.000 1.119 143 I CA 0.938 62.278 61.300 0.067 0.000 1.417 143 I CB -1.168 36.890 38.000 0.095 0.000 1.078 143 I HN 0.350 nan 8.210 nan 0.000 0.421 144 L N 0.140 121.377 121.223 0.023 0.000 2.291 144 L HA -0.134 4.206 4.340 0.000 0.000 0.214 144 L C 2.318 179.182 176.870 -0.009 0.000 1.120 144 L CA 0.778 55.607 54.840 -0.019 0.000 0.799 144 L CB -0.541 41.498 42.059 -0.033 0.000 0.925 144 L HN 0.192 nan 8.230 nan 0.000 0.446 145 K N 0.364 120.770 120.400 0.009 0.000 2.211 145 K HA -0.132 4.188 4.320 0.000 0.000 0.204 145 K C 2.057 178.659 176.600 0.004 0.000 1.047 145 K CA 1.696 57.986 56.287 0.005 0.000 0.935 145 K CB -0.112 32.395 32.500 0.010 0.000 0.728 145 K HN 0.356 nan 8.250 nan 0.000 0.452 146 S N -0.062 115.645 115.700 0.012 0.000 2.575 146 S HA 0.149 4.619 4.470 0.000 0.000 0.215 146 S C 0.576 175.185 174.600 0.014 0.000 0.966 146 S CA -0.283 57.927 58.200 0.016 0.000 0.911 146 S CB -0.048 63.168 63.200 0.027 0.000 0.780 146 S HN 0.031 nan 8.310 nan 0.000 0.514 147 L N 2.035 123.261 121.223 0.005 0.000 2.334 147 L HA 0.489 4.829 4.340 0.000 0.000 0.272 147 L C -2.239 174.622 176.870 -0.015 0.000 1.020 147 L CA -2.553 52.288 54.840 0.002 0.000 0.812 147 L CB 1.550 43.606 42.059 -0.005 0.000 1.264 147 L HN -0.103 nan 8.230 nan 0.000 0.439 148 P HA 0.096 nan 4.420 nan 0.000 0.218 148 P C -0.422 176.852 177.300 -0.043 0.000 1.793 148 P CA -0.112 62.975 63.100 -0.020 0.000 0.941 148 P CB -0.051 31.646 31.700 -0.005 0.000 1.919 149 V N 2.857 122.730 119.914 -0.069 0.000 2.572 149 V HA 0.027 4.147 4.120 0.000 0.000 0.291 149 V C 1.572 177.573 176.094 -0.155 0.000 1.039 149 V CA 0.492 62.721 62.300 -0.118 0.000 1.055 149 V CB 0.971 32.709 31.823 -0.142 0.000 0.969 149 V HN 0.204 nan 8.190 nan 0.000 0.482 150 K N 2.876 123.131 120.400 -0.242 0.000 2.350 150 K HA 0.306 4.627 4.320 0.000 0.000 0.196 150 K C 0.665 177.009 176.600 -0.426 0.000 1.084 150 K CA 0.751 56.861 56.287 -0.296 0.000 0.967 150 K CB 0.986 33.317 32.500 -0.282 0.000 0.950 150 K HN 0.791 nan 8.250 nan 0.000 0.512 151 G N 0.667 109.087 108.800 -0.632 0.000 2.696 151 G HA2 0.674 4.634 3.960 0.000 0.000 0.295 151 G HA3 0.674 4.634 3.960 0.000 0.000 0.295 151 G C -1.360 173.409 174.900 -0.218 0.000 1.398 151 G CA -0.577 44.241 45.100 -0.470 0.000 0.920 151 G HN -0.025 nan 8.290 nan 0.000 0.492 152 I N 0.573 121.093 120.570 -0.083 0.000 2.499 152 I HA 0.349 4.519 4.170 0.000 0.000 0.288 152 I C -0.518 175.643 176.117 0.074 0.000 1.048 152 I CA -0.753 60.483 61.300 -0.106 0.000 1.062 152 I CB 2.651 40.387 38.000 -0.439 0.000 1.238 152 I HN 0.189 nan 8.210 nan 0.000 0.426 153 K N 4.156 124.618 120.400 0.102 0.000 2.281 153 K HA 0.314 4.634 4.320 0.000 0.000 0.272 153 K C -1.130 175.581 176.600 0.186 0.000 1.048 153 K CA -0.601 55.756 56.287 0.117 0.000 0.898 153 K CB 1.205 33.625 32.500 -0.133 0.000 1.128 153 K HN 0.355 nan 8.250 nan 0.000 0.460 154 D N 2.449 122.957 120.400 0.180 0.000 2.454 154 D HA 0.089 4.729 4.640 0.000 0.000 0.225 154 D C -0.861 175.520 176.300 0.135 0.000 1.081 154 D CA -0.330 53.806 54.000 0.227 0.000 0.864 154 D CB 0.950 41.965 40.800 0.358 0.000 1.040 154 D HN 0.230 nan 8.370 nan 0.000 0.517 155 T N 4.597 119.180 114.554 0.048 0.000 2.863 155 T HA 0.312 4.662 4.350 0.000 0.000 0.299 155 T C -0.214 174.452 174.700 -0.056 0.000 0.973 155 T CA -0.528 61.489 62.100 -0.138 0.000 0.994 155 T CB -0.111 68.382 68.868 -0.626 0.000 0.961 155 T HN 0.261 nan 8.240 nan 0.000 0.552 156 N N 1.625 120.322 118.700 -0.005 0.000 2.431 156 N HA 0.110 4.850 4.740 0.000 0.000 0.275 156 N C 0.073 175.586 175.510 0.005 0.000 1.091 156 N CA -0.475 52.571 53.050 -0.007 0.000 0.922 156 N CB 2.071 40.539 38.487 -0.031 0.000 1.666 156 N HN 0.175 nan 8.380 nan 0.000 0.484 157 Q N 0.215 120.013 119.800 -0.003 0.000 2.451 157 Q HA 0.038 4.378 4.340 0.000 0.000 0.206 157 Q C -0.591 175.406 176.000 -0.005 0.000 0.947 157 Q CA 0.630 56.435 55.803 0.003 0.000 0.937 157 Q CB -0.034 28.707 28.738 0.006 0.000 1.025 157 Q HN 0.493 nan 8.270 nan 0.000 0.511 158 D N 0.288 120.682 120.400 -0.009 0.000 2.428 158 D HA 0.111 4.751 4.640 0.000 0.000 0.221 158 D C 0.873 177.193 176.300 0.032 0.000 1.123 158 D CA -0.150 53.850 54.000 -0.000 0.000 0.869 158 D CB 0.482 41.283 40.800 0.002 0.000 1.032 158 D HN -0.017 nan 8.370 nan 0.000 0.506 159 L N 3.011 124.233 121.223 -0.001 0.000 2.131 159 L HA -0.138 4.202 4.340 0.000 0.000 0.210 159 L C 2.352 179.231 176.870 0.016 0.000 1.092 159 L CA 1.248 56.094 54.840 0.010 0.000 0.759 159 L CB -0.203 41.829 42.059 -0.045 0.000 0.903 159 L HN 0.480 nan 8.230 nan 0.000 0.435 160 A N -1.217 121.603 122.820 0.000 0.000 2.019 160 A HA -0.261 4.059 4.320 0.000 0.000 0.219 160 A C 2.255 179.831 177.584 -0.013 0.000 1.164 160 A CA 1.439 53.468 52.037 -0.013 0.000 0.644 160 A CB -0.784 18.203 19.000 -0.022 0.000 0.805 160 A HN 0.504 nan 8.150 nan 0.000 0.449 161 H N 0.175 119.197 119.070 -0.079 0.000 2.357 161 H HA -0.050 4.507 4.556 0.000 0.000 0.301 161 H C 2.048 177.280 175.328 -0.160 0.000 1.082 161 H CA 1.779 57.743 56.048 -0.141 0.000 1.342 161 H CB 0.078 29.781 29.762 -0.097 0.000 1.389 161 H HN 0.451 nan 8.280 nan 0.000 0.511 162 S N 0.725 116.496 115.700 0.119 0.000 2.368 162 S HA -0.108 4.362 4.470 0.000 0.000 0.224 162 S C 2.236 176.880 174.600 0.073 0.000 1.029 162 S CA 0.819 59.125 58.200 0.177 0.000 0.988 162 S CB -0.307 62.997 63.200 0.174 0.000 0.838 162 S HN 0.218 nan 8.310 nan 0.000 0.462 163 L N 2.146 123.373 121.223 0.007 0.000 2.131 163 L HA -0.029 4.311 4.340 0.000 0.000 0.210 163 L C 2.294 179.131 176.870 -0.055 0.000 1.092 163 L CA 1.672 56.501 54.840 -0.018 0.000 0.759 163 L CB -0.637 41.407 42.059 -0.025 0.000 0.903 163 L HN 0.343 nan 8.230 nan 0.000 0.435 164 E N -1.729 118.387 120.200 -0.139 0.000 2.110 164 E HA -0.275 4.075 4.350 0.000 0.000 0.193 164 E C 2.085 178.589 176.600 -0.160 0.000 0.988 164 E CA 1.292 57.575 56.400 -0.196 0.000 0.804 164 E CB -0.186 29.317 29.700 -0.330 0.000 0.745 164 E HN 0.560 nan 8.360 nan 0.000 0.458 165 Y N 1.029 121.242 120.300 -0.145 0.000 2.181 165 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 165 Y C 2.407 178.249 175.900 -0.097 0.000 1.146 165 Y CA 1.068 59.095 58.100 -0.122 0.000 1.164 165 Y CB -0.209 38.186 38.460 -0.109 0.000 0.982 165 Y HN -0.074 nan 8.280 nan 0.000 0.515 166 K N -0.199 120.244 120.400 0.073 0.000 2.032 166 K HA -0.164 4.156 4.320 0.000 0.000 0.209 166 K C 1.928 178.521 176.600 -0.012 0.000 1.048 166 K CA 1.173 57.461 56.287 0.001 0.000 0.927 166 K CB -0.718 31.770 32.500 -0.021 0.000 0.712 166 K HN 0.251 nan 8.250 nan 0.000 0.441 167 L N 1.504 122.716 121.223 -0.019 0.000 2.056 167 L HA -0.151 4.189 4.340 0.000 0.000 0.207 167 L C 1.709 178.566 176.870 -0.022 0.000 1.078 167 L CA 1.616 56.440 54.840 -0.027 0.000 0.749 167 L CB -0.886 41.150 42.059 -0.038 0.000 0.901 167 L HN 0.142 nan 8.230 nan 0.000 0.433 168 N N -0.743 117.947 118.700 -0.017 0.000 2.446 168 N HA 0.095 4.835 4.740 0.000 0.000 0.179 168 N C 0.182 175.693 175.510 0.001 0.000 1.054 168 N CA 0.482 53.526 53.050 -0.011 0.000 0.905 168 N CB 0.219 38.696 38.487 -0.017 0.000 0.973 168 N HN 0.223 nan 8.380 nan 0.000 0.448 169 L N 1.521 122.747 121.223 0.006 0.000 2.457 169 L HA 0.416 4.756 4.340 0.000 0.000 0.252 169 L C -2.537 174.318 176.870 -0.026 0.000 1.132 169 L CA -1.744 53.091 54.840 -0.008 0.000 0.938 169 L CB 1.600 43.657 42.059 -0.004 0.000 1.246 169 L HN -0.306 nan 8.230 nan 0.000 0.476 170 P HA 0.094 nan 4.420 nan 0.000 0.264 170 P C 1.069 178.345 177.300 -0.041 0.000 1.193 170 P CA 0.739 63.821 63.100 -0.031 0.000 0.763 170 P CB 0.997 32.682 31.700 -0.025 0.000 0.810 171 G N 1.251 110.023 108.800 -0.047 0.000 2.205 171 G HA2 -0.232 3.728 3.960 0.000 0.000 0.261 171 G HA3 -0.232 3.728 3.960 0.000 0.000 0.261 171 G C 0.143 174.997 174.900 -0.076 0.000 0.980 171 G CA -0.027 45.041 45.100 -0.054 0.000 0.632 171 G HN 0.549 nan 8.290 nan 0.000 0.533 172 V N 1.539 121.400 119.914 -0.089 0.000 2.614 172 V HA 0.355 4.475 4.120 0.000 0.000 0.291 172 V C 0.858 176.857 176.094 -0.158 0.000 1.049 172 V CA -0.042 62.181 62.300 -0.128 0.000 1.038 172 V CB 1.454 33.198 31.823 -0.131 0.000 0.980 172 V HN 0.329 nan 8.190 nan 0.000 0.481 173 K N 3.276 123.555 120.400 -0.202 0.000 2.205 173 K HA 0.600 4.920 4.320 0.000 0.000 0.279 173 K C -1.000 175.331 176.600 -0.448 0.000 1.027 173 K CA -0.381 55.720 56.287 -0.310 0.000 0.932 173 K CB 1.577 33.937 32.500 -0.234 0.000 1.032 173 K HN 0.439 nan 8.250 nan 0.000 0.466 174 V N 4.058 123.635 119.914 -0.562 0.000 2.588 174 V HA 0.378 4.498 4.120 0.000 0.000 0.304 174 V C -1.325 174.415 176.094 -0.591 0.000 1.042 174 V CA -0.936 61.107 62.300 -0.429 0.000 0.877 174 V CB 0.963 32.694 31.823 -0.153 0.000 0.996 174 V HN 0.592 nan 8.190 nan 0.000 0.425 175 Y N 2.511 122.810 120.300 -0.001 0.000 2.391 175 Y HA 0.460 5.010 4.550 0.000 0.000 0.341 175 Y C 0.238 176.147 175.900 0.016 0.000 0.965 175 Y CA -0.784 57.315 58.100 -0.001 0.000 1.067 175 Y CB 1.628 40.071 38.460 -0.029 0.000 1.199 175 Y HN 0.575 nan 8.280 nan 0.000 0.450 176 N N 1.032 119.828 118.700 0.160 0.000 2.456 176 N HA 0.226 4.966 4.740 0.000 0.000 0.288 176 N C 0.573 176.130 175.510 0.078 0.000 1.059 176 N CA 0.109 53.228 53.050 0.115 0.000 0.946 176 N CB 1.950 40.496 38.487 0.098 0.000 1.150 176 N HN 1.029 nan 8.380 nan 0.000 0.479 177 G N 1.087 109.913 108.800 0.044 0.000 3.088 177 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 177 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 177 G C 0.416 175.290 174.900 -0.044 0.000 1.159 177 G CA -0.088 45.010 45.100 -0.003 0.000 0.760 177 G HN 0.525 nan 8.290 nan 0.000 0.550 178 S N 0.552 116.234 115.700 -0.031 0.000 2.499 178 S HA 0.148 4.618 4.470 0.000 0.000 0.275 178 S C 1.412 175.958 174.600 -0.090 0.000 1.257 178 S CA -0.681 57.486 58.200 -0.055 0.000 1.050 178 S CB 0.461 63.653 63.200 -0.013 0.000 0.937 178 S HN 0.277 nan 8.310 nan 0.000 0.490 179 N N 2.906 121.481 118.700 -0.208 0.000 2.309 179 N HA -0.093 4.647 4.740 0.000 0.000 0.182 179 N C 1.606 176.996 175.510 -0.199 0.000 1.018 179 N CA 1.687 54.532 53.050 -0.342 0.000 0.876 179 N CB -0.320 37.622 38.487 -0.907 0.000 0.972 179 N HN 0.845 nan 8.380 nan 0.000 0.434 180 T N -1.935 112.551 114.554 -0.113 0.000 3.129 180 T HA 0.204 4.554 4.350 0.000 0.000 0.251 180 T C 1.415 176.169 174.700 0.090 0.000 1.117 180 T CA 0.198 62.290 62.100 -0.013 0.000 1.034 180 T CB -0.061 68.813 68.868 0.009 0.000 0.968 180 T HN 0.084 nan 8.240 nan 0.000 0.526 181 L N -0.360 120.927 121.223 0.106 0.000 3.069 181 L HA 0.474 4.814 4.340 0.000 0.000 0.271 181 L C 1.683 178.675 176.870 0.202 0.000 1.201 181 L CA -0.201 54.796 54.840 0.262 0.000 1.015 181 L CB -0.050 42.135 42.059 0.210 0.000 1.371 181 L HN 0.147 nan 8.230 nan 0.000 0.574 182 I N 0.088 120.710 120.570 0.087 0.000 2.113 182 I HA -0.412 3.758 4.170 0.000 0.000 0.242 182 I C 2.537 178.689 176.117 0.058 0.000 1.064 182 I CA 2.186 63.520 61.300 0.055 0.000 1.320 182 I CB -0.326 37.683 38.000 0.015 0.000 1.028 182 I HN 0.320 nan 8.210 nan 0.000 0.406 183 Y N 0.986 121.207 120.300 -0.131 0.000 2.102 183 Y HA -0.384 4.166 4.550 0.000 0.000 0.280 183 Y C 2.451 178.248 175.900 -0.172 0.000 1.178 183 Y CA 1.957 59.925 58.100 -0.220 0.000 1.146 183 Y CB -0.518 37.690 38.460 -0.420 0.000 0.968 183 Y HN 0.097 nan 8.280 nan 0.000 0.504 184 Y N -0.498 119.842 120.300 0.066 0.000 2.242 184 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 184 Y C 2.796 178.657 175.900 -0.065 0.000 1.137 184 Y CA 1.447 59.527 58.100 -0.034 0.000 1.181 184 Y CB -0.958 37.546 38.460 0.072 0.000 0.989 184 Y HN 0.073 nan 8.280 nan 0.000 0.527 185 S N 0.145 115.925 115.700 0.133 0.000 2.368 185 S HA -0.134 4.336 4.470 0.000 0.000 0.225 185 S C 1.989 176.594 174.600 0.008 0.000 1.030 185 S CA 1.107 59.348 58.200 0.069 0.000 0.999 185 S CB -0.585 62.662 63.200 0.079 0.000 0.844 185 S HN 0.363 nan 8.310 nan 0.000 0.459 186 L N 0.701 121.905 121.223 -0.030 0.000 2.362 186 L HA 0.053 4.393 4.340 0.000 0.000 0.219 186 L C 1.389 178.196 176.870 -0.106 0.000 1.134 186 L CA 0.744 55.547 54.840 -0.061 0.000 0.807 186 L CB -0.335 41.679 42.059 -0.074 0.000 0.927 186 L HN 0.272 nan 8.230 nan 0.000 0.447 187 L N -1.331 119.805 121.223 -0.145 0.000 2.667 187 L HA 0.090 4.430 4.340 0.000 0.000 0.232 187 L C 1.425 178.256 176.870 -0.066 0.000 1.138 187 L CA 0.310 55.064 54.840 -0.144 0.000 0.921 187 L CB 0.131 42.042 42.059 -0.247 0.000 1.180 187 L HN 0.300 nan 8.230 nan 0.000 0.487 188 S N -2.736 112.941 115.700 -0.039 0.000 2.348 188 S HA 0.264 4.735 4.470 0.000 0.000 0.276 188 S C 0.272 174.854 174.600 -0.030 0.000 1.027 188 S CA -0.470 57.716 58.200 -0.024 0.000 1.386 188 S CB 0.452 63.650 63.200 -0.003 0.000 1.122 188 S HN 0.075 nan 8.310 nan 0.000 0.573 189 L N 1.382 122.586 121.223 -0.032 0.000 2.464 189 L HA 0.605 4.946 4.340 0.000 0.000 0.264 189 L C 0.459 177.275 176.870 -0.090 0.000 1.062 189 L CA -0.895 53.908 54.840 -0.062 0.000 0.935 189 L CB 0.563 42.596 42.059 -0.042 0.000 1.603 189 L HN -0.009 nan 8.230 nan 0.000 0.528 190 D N -0.322 119.965 120.400 -0.188 0.000 2.349 190 D HA 0.219 4.859 4.640 0.000 0.000 0.215 190 D C 0.544 176.837 176.300 -0.012 0.000 1.016 190 D CA 0.692 54.575 54.000 -0.195 0.000 0.870 190 D CB 1.171 41.709 40.800 -0.437 0.000 0.917 190 D HN 0.661 nan 8.370 nan 0.000 0.524 191 G N 0.017 108.861 108.800 0.073 0.000 2.351 191 G HA2 0.268 4.229 3.960 0.000 0.000 0.279 191 G HA3 0.268 4.229 3.960 0.000 0.000 0.279 191 G C -1.489 173.567 174.900 0.261 0.000 1.297 191 G CA -0.217 45.029 45.100 0.245 0.000 0.886 191 G HN 0.186 nan 8.290 nan 0.000 0.493 192 V N -2.912 117.120 119.914 0.196 0.000 3.040 192 V HA 0.895 5.015 4.120 0.000 0.000 0.312 192 V C -0.452 175.655 176.094 0.022 0.000 1.115 192 V CA -0.962 61.404 62.300 0.110 0.000 0.998 192 V CB 1.858 33.710 31.823 0.048 0.000 1.042 192 V HN 1.326 nan 8.190 nan 0.000 0.433 193 V N 2.347 122.259 119.914 -0.003 0.000 2.384 193 V HA 0.746 4.866 4.120 0.000 0.000 0.257 193 V C 0.495 176.583 176.094 -0.010 0.000 0.969 193 V CA 0.278 62.541 62.300 -0.061 0.000 0.910 193 V CB 0.480 32.210 31.823 -0.155 0.000 1.150 193 V HN 1.315 nan 8.190 nan 0.000 0.481 194 A N 1.490 124.306 122.820 -0.008 0.000 2.292 194 A HA 0.646 4.966 4.320 0.000 0.000 0.319 194 A C 1.377 178.982 177.584 0.035 0.000 1.206 194 A CA 0.264 52.292 52.037 -0.016 0.000 0.835 194 A CB 1.256 20.224 19.000 -0.053 0.000 1.164 194 A HN 0.835 nan 8.150 nan 0.000 0.505 195 S N 2.037 117.784 115.700 0.078 0.000 2.419 195 S HA -0.147 4.324 4.470 0.000 0.000 0.233 195 S C 1.199 176.000 174.600 0.334 0.000 1.016 195 S CA 1.371 59.695 58.200 0.207 0.000 0.974 195 S CB -0.541 62.819 63.200 0.267 0.000 0.786 195 S HN 0.566 nan 8.310 nan 0.000 0.492 196 F N 3.498 123.439 119.950 -0.015 0.000 2.546 196 F HA 0.040 4.567 4.527 0.000 0.000 0.298 196 F C 2.710 178.255 175.800 -0.425 0.000 1.120 196 F CA 0.450 58.302 58.000 -0.247 0.000 1.456 196 F CB -1.717 37.091 39.000 -0.319 0.000 1.088 196 F HN 0.461 nan 8.300 nan 0.000 0.572 197 T N -2.935 111.607 114.554 -0.021 0.000 2.929 197 T HA -0.192 4.159 4.350 0.000 0.000 0.271 197 T C 1.806 176.474 174.700 -0.053 0.000 1.085 197 T CA 1.236 63.292 62.100 -0.074 0.000 1.125 197 T CB -0.438 68.409 68.868 -0.033 0.000 0.874 197 T HN 0.255 nan 8.240 nan 0.000 0.494 198 N N 1.110 119.840 118.700 0.048 0.000 2.244 198 N HA -0.006 4.734 4.740 0.000 0.000 0.183 198 N C 1.435 177.079 175.510 0.223 0.000 1.016 198 N CA 1.751 54.918 53.050 0.196 0.000 0.866 198 N CB -0.165 38.484 38.487 0.271 0.000 0.980 198 N HN 0.797 nan 8.380 nan 0.000 0.430 199 F N -0.282 119.630 119.950 -0.063 0.000 2.740 199 F HA 0.385 4.912 4.527 0.000 0.000 0.304 199 F C 0.959 176.574 175.800 -0.308 0.000 1.098 199 F CA -0.516 57.373 58.000 -0.185 0.000 1.258 199 F CB -0.181 38.637 39.000 -0.304 0.000 1.061 199 F HN -0.189 nan 8.300 nan 0.000 0.598 200 I N -1.396 118.657 120.570 -0.862 0.000 2.998 200 I HA 0.451 4.621 4.170 0.000 0.000 0.338 200 I C -2.082 173.854 176.117 -0.302 0.000 1.413 200 I CA -1.992 58.959 61.300 -0.581 0.000 0.880 200 I CB 0.486 38.040 38.000 -0.743 0.000 2.051 200 I HN -0.252 nan 8.210 nan 0.000 0.561 201 P HA -0.154 nan 4.420 nan 0.000 0.217 201 P C 0.958 178.218 177.300 -0.065 0.000 1.150 201 P CA 1.646 64.687 63.100 -0.098 0.000 0.832 201 P CB 0.319 31.988 31.700 -0.051 0.000 0.787 202 E N 0.023 120.197 120.200 -0.044 0.000 2.153 202 E HA -0.093 4.257 4.350 0.000 0.000 0.194 202 E C 2.132 178.716 176.600 -0.026 0.000 0.988 202 E CA 0.697 57.087 56.400 -0.016 0.000 0.811 202 E CB -1.604 28.104 29.700 0.012 0.000 0.746 202 E HN 0.092 nan 8.360 nan 0.000 0.466 203 V N 1.019 120.900 119.914 -0.054 0.000 2.307 203 V HA -0.211 3.909 4.120 0.000 0.000 0.245 203 V C 2.171 178.241 176.094 -0.039 0.000 1.045 203 V CA 1.612 63.882 62.300 -0.050 0.000 1.024 203 V CB -0.399 31.376 31.823 -0.080 0.000 0.651 203 V HN 0.247 nan 8.190 nan 0.000 0.449 204 I N -0.483 120.054 120.570 -0.054 0.000 2.353 204 I HA -0.147 4.023 4.170 0.000 0.000 0.248 204 I C 2.342 178.447 176.117 -0.020 0.000 1.119 204 I CA 0.885 62.164 61.300 -0.035 0.000 1.417 204 I CB -0.358 37.614 38.000 -0.047 0.000 1.078 204 I HN 0.128 nan 8.210 nan 0.000 0.421 205 V N 1.195 121.095 119.914 -0.023 0.000 2.407 205 V HA -0.288 3.832 4.120 0.000 0.000 0.248 205 V C 2.538 178.631 176.094 -0.003 0.000 1.055 205 V CA 1.914 64.207 62.300 -0.012 0.000 1.049 205 V CB -0.649 31.167 31.823 -0.012 0.000 0.662 205 V HN 0.359 nan 8.190 nan 0.000 0.455 206 K N 0.385 120.784 120.400 -0.002 0.000 2.057 206 K HA -0.174 4.146 4.320 0.000 0.000 0.206 206 K C 2.173 178.779 176.600 0.011 0.000 1.050 206 K CA 1.564 57.855 56.287 0.006 0.000 0.935 206 K CB -0.411 32.091 32.500 0.005 0.000 0.715 206 K HN 0.518 nan 8.250 nan 0.000 0.439 207 Q N -0.154 119.653 119.800 0.011 0.000 2.077 207 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 207 Q C 2.209 178.219 176.000 0.017 0.000 0.989 207 Q CA 1.555 57.374 55.803 0.026 0.000 0.853 207 Q CB -0.213 28.545 28.738 0.033 0.000 0.907 207 Q HN 0.183 nan 8.270 nan 0.000 0.418 208 R N 0.869 121.372 120.500 0.005 0.000 2.073 208 R HA -0.153 4.187 4.340 0.000 0.000 0.234 208 R C 1.313 177.612 176.300 -0.001 0.000 1.134 208 R CA 1.754 57.852 56.100 -0.003 0.000 0.952 208 R CB -0.264 30.035 30.300 -0.002 0.000 0.850 208 R HN 0.293 nan 8.270 nan 0.000 0.433 209 D N 0.636 121.039 120.400 0.004 0.000 2.144 209 D HA -0.117 4.524 4.640 0.000 0.000 0.200 209 D C 2.082 178.387 176.300 0.009 0.000 0.978 209 D CA 0.793 54.797 54.000 0.006 0.000 0.833 209 D CB -0.210 40.596 40.800 0.009 0.000 0.961 209 D HN 0.221 nan 8.370 nan 0.000 0.470 210 L N 0.331 121.563 121.223 0.015 0.000 2.046 210 L HA -0.114 4.226 4.340 0.000 0.000 0.208 210 L C 2.467 179.348 176.870 0.017 0.000 1.077 210 L CA 0.718 55.571 54.840 0.021 0.000 0.747 210 L CB -0.232 41.846 42.059 0.032 0.000 0.896 210 L HN 0.012 nan 8.230 nan 0.000 0.432 211 I N -0.311 120.264 120.570 0.007 0.000 2.286 211 I HA -0.298 3.872 4.170 0.000 0.000 0.248 211 I C 2.409 178.517 176.117 -0.016 0.000 1.115 211 I CA 1.338 62.629 61.300 -0.015 0.000 1.392 211 I CB -0.198 37.768 38.000 -0.056 0.000 1.065 211 I HN 0.189 nan 8.210 nan 0.000 0.418 212 K N 0.372 120.765 120.400 -0.010 0.000 2.209 212 K HA -0.192 4.128 4.320 0.000 0.000 0.204 212 K C 1.891 178.489 176.600 -0.002 0.000 1.048 212 K CA 1.131 57.413 56.287 -0.008 0.000 0.940 212 K CB -0.076 32.422 32.500 -0.004 0.000 0.729 212 K HN 0.416 nan 8.250 nan 0.000 0.451 213 Q N -0.825 118.977 119.800 0.003 0.000 2.403 213 Q HA 0.057 4.397 4.340 0.000 0.000 0.203 213 Q C 0.742 176.747 176.000 0.009 0.000 0.932 213 Q CA 0.480 56.288 55.803 0.007 0.000 0.945 213 Q CB 0.773 29.518 28.738 0.012 0.000 1.045 213 Q HN 0.512 nan 8.270 nan 0.000 0.511 214 G N 1.742 110.546 108.800 0.007 0.000 2.143 214 G HA2 -0.296 3.664 3.960 0.000 0.000 0.249 214 G HA3 -0.296 3.664 3.960 0.000 0.000 0.249 214 G C 0.020 174.934 174.900 0.022 0.000 0.981 214 G CA 0.014 45.120 45.100 0.010 0.000 0.665 214 G HN 0.247 nan 8.290 nan 0.000 0.528 215 K N 0.927 121.344 120.400 0.027 0.000 2.518 215 K HA 0.484 4.804 4.320 0.000 0.000 0.244 215 K C 1.824 178.460 176.600 0.060 0.000 1.232 215 K CA -0.532 55.777 56.287 0.037 0.000 1.189 215 K CB 0.060 32.578 32.500 0.031 0.000 1.737 215 K HN 0.325 nan 8.250 nan 0.000 0.333 216 L N 0.255 121.525 121.223 0.079 0.000 2.093 216 L HA -0.196 4.144 4.340 0.000 0.000 0.208 216 L C 1.381 178.342 176.870 0.151 0.000 1.085 216 L CA 1.083 56.019 54.840 0.161 0.000 0.755 216 L CB -0.289 41.874 42.059 0.173 0.000 0.904 216 L HN 0.464 nan 8.230 nan 0.000 0.435 217 D N 0.471 120.913 120.400 0.070 0.000 2.123 217 D HA -0.188 4.452 4.640 0.000 0.000 0.196 217 D C 1.774 178.070 176.300 -0.007 0.000 0.992 217 D CA 1.347 55.355 54.000 0.014 0.000 0.833 217 D CB -0.169 40.638 40.800 0.011 0.000 0.954 217 D HN 0.302 nan 8.370 nan 0.000 0.455 218 D N 0.289 120.699 120.400 0.017 0.000 2.117 218 D HA -0.077 4.563 4.640 0.000 0.000 0.197 218 D C 1.990 178.294 176.300 0.007 0.000 0.987 218 D CA 1.193 55.198 54.000 0.009 0.000 0.829 218 D CB -0.325 40.487 40.800 0.021 0.000 0.961 218 D HN 0.152 nan 8.370 nan 0.000 0.460 219 A N 0.499 123.350 122.820 0.051 0.000 1.969 219 A HA -0.101 4.219 4.320 0.000 0.000 0.218 219 A C 2.088 179.664 177.584 -0.012 0.000 1.169 219 A CA 0.769 52.859 52.037 0.089 0.000 0.635 219 A CB -0.485 18.640 19.000 0.208 0.000 0.810 219 A HN 0.220 nan 8.150 nan 0.000 0.445 220 L N -0.364 120.739 121.223 -0.200 0.000 2.109 220 L HA 0.035 4.375 4.340 0.000 0.000 0.207 220 L C 2.324 179.018 176.870 -0.293 0.000 1.086 220 L CA 1.928 56.420 54.840 -0.580 0.000 0.760 220 L CB -0.610 41.026 42.059 -0.704 0.000 0.910 220 L HN 0.446 nan 8.230 nan 0.000 0.437 221 R N -0.811 119.596 120.500 -0.155 0.000 2.096 221 R HA -0.128 4.212 4.340 0.000 0.000 0.235 221 R C 2.213 178.473 176.300 -0.068 0.000 1.127 221 R CA 1.619 57.665 56.100 -0.090 0.000 0.968 221 R CB -0.266 30.003 30.300 -0.051 0.000 0.861 221 R HN 0.418 nan 8.270 nan 0.000 0.440 222 L N 0.220 121.407 121.223 -0.059 0.000 2.093 222 L HA -0.156 4.184 4.340 0.000 0.000 0.208 222 L C 2.589 179.437 176.870 -0.036 0.000 1.085 222 L CA 1.035 55.856 54.840 -0.032 0.000 0.755 222 L CB -0.367 41.682 42.059 -0.016 0.000 0.904 222 L HN 0.242 nan 8.230 nan 0.000 0.435 223 Q N 0.269 120.019 119.800 -0.084 0.000 2.124 223 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 223 Q C 2.066 178.031 176.000 -0.059 0.000 0.977 223 Q CA 1.500 57.250 55.803 -0.088 0.000 0.850 223 Q CB 0.018 28.633 28.738 -0.206 0.000 0.901 223 Q HN 0.370 nan 8.270 nan 0.000 0.429 224 E N 0.071 120.225 120.200 -0.076 0.000 2.058 224 E HA -0.178 4.172 4.350 0.000 0.000 0.194 224 E C 2.118 178.725 176.600 0.012 0.000 0.997 224 E CA 1.166 57.546 56.400 -0.034 0.000 0.801 224 E CB -0.399 29.276 29.700 -0.042 0.000 0.746 224 E HN 0.430 nan 8.360 nan 0.000 0.450 225 L N 0.538 121.770 121.223 0.016 0.000 2.056 225 L HA -0.124 4.216 4.340 0.000 0.000 0.207 225 L C 2.651 179.575 176.870 0.090 0.000 1.078 225 L CA 0.800 55.669 54.840 0.049 0.000 0.749 225 L CB -0.418 41.665 42.059 0.041 0.000 0.901 225 L HN 0.060 nan 8.230 nan 0.000 0.433 226 I N 0.193 120.816 120.570 0.089 0.000 2.208 226 I HA -0.298 3.872 4.170 0.000 0.000 0.245 226 I C 2.048 178.284 176.117 0.198 0.000 1.097 226 I CA 1.218 62.618 61.300 0.167 0.000 1.363 226 I CB -0.387 37.685 38.000 0.119 0.000 1.051 226 I HN 0.356 nan 8.210 nan 0.000 0.413 227 N N 0.754 119.520 118.700 0.110 0.000 2.270 227 N HA -0.093 4.647 4.740 0.000 0.000 0.181 227 N C 1.840 177.425 175.510 0.125 0.000 1.016 227 N CA 0.958 54.070 53.050 0.102 0.000 0.870 227 N CB -0.230 38.294 38.487 0.061 0.000 0.979 227 N HN 0.297 nan 8.380 nan 0.000 0.431 228 R N 0.298 120.866 120.500 0.113 0.000 2.075 228 R HA 0.047 4.387 4.340 0.000 0.000 0.232 228 R C 2.095 178.483 176.300 0.146 0.000 1.126 228 R CA 0.636 56.802 56.100 0.109 0.000 0.963 228 R CB -0.422 29.929 30.300 0.084 0.000 0.858 228 R HN 0.218 nan 8.270 nan 0.000 0.435 229 L N 0.255 121.589 121.223 0.186 0.000 2.017 229 L HA -0.192 4.148 4.340 0.000 0.000 0.208 229 L C 2.654 179.698 176.870 0.289 0.000 1.073 229 L CA 1.319 56.288 54.840 0.215 0.000 0.745 229 L CB -0.542 41.663 42.059 0.243 0.000 0.894 229 L HN 0.259 nan 8.230 nan 0.000 0.432 230 A N -0.386 122.679 122.820 0.408 0.000 1.940 230 A HA -0.264 4.056 4.320 0.000 0.000 0.219 230 A C 1.889 179.631 177.584 0.263 0.000 1.176 230 A CA 2.079 54.378 52.037 0.437 0.000 0.631 230 A CB -0.559 18.598 19.000 0.261 0.000 0.814 230 A HN 0.389 nan 8.150 nan 0.000 0.446 231 D N -0.093 120.420 120.400 0.188 0.000 2.144 231 D HA -0.114 4.526 4.640 0.000 0.000 0.199 231 D C 1.833 178.223 176.300 0.151 0.000 0.984 231 D CA 1.153 55.238 54.000 0.142 0.000 0.834 231 D CB -0.267 40.597 40.800 0.107 0.000 0.955 231 D HN 0.558 nan 8.370 nan 0.000 0.465 232 I N 0.022 120.695 120.570 0.171 0.000 2.286 232 I HA -0.218 3.952 4.170 0.000 0.000 0.245 232 I C 2.049 178.331 176.117 0.276 0.000 1.104 232 I CA 0.387 61.805 61.300 0.197 0.000 1.397 232 I CB -0.021 38.081 38.000 0.170 0.000 1.072 232 I HN -0.043 nan 8.210 nan 0.000 0.417 233 L N 0.545 121.909 121.223 0.236 0.000 2.046 233 L HA -0.182 4.158 4.340 0.000 0.000 0.208 233 L C 2.538 179.575 176.870 0.277 0.000 1.077 233 L CA 1.720 56.706 54.840 0.244 0.000 0.747 233 L CB -0.821 41.346 42.059 0.180 0.000 0.896 233 L HN 0.092 nan 8.230 nan 0.000 0.432 234 R N -0.214 120.419 120.500 0.222 0.000 2.133 234 R HA -0.223 4.117 4.340 0.000 0.000 0.247 234 R C 2.133 178.502 176.300 0.115 0.000 1.151 234 R CA 1.580 57.779 56.100 0.164 0.000 0.971 234 R CB -0.368 30.010 30.300 0.130 0.000 0.866 234 R HN 0.413 nan 8.270 nan 0.000 0.447 235 K N -0.780 119.667 120.400 0.078 0.000 2.209 235 K HA -0.154 4.166 4.320 0.000 0.000 0.204 235 K C 1.346 177.839 176.600 -0.179 0.000 1.048 235 K CA 1.325 57.557 56.287 -0.092 0.000 0.940 235 K CB -0.011 32.358 32.500 -0.218 0.000 0.729 235 K HN 0.325 nan 8.250 nan 0.000 0.451 236 Y N 0.214 120.542 120.300 0.045 0.000 2.478 236 Y HA 0.190 4.740 4.550 0.000 0.000 0.261 236 Y C 0.772 176.708 175.900 0.060 0.000 1.127 236 Y CA 0.188 58.313 58.100 0.042 0.000 1.288 236 Y CB 1.040 39.518 38.460 0.031 0.000 1.084 236 Y HN 0.133 nan 8.280 nan 0.000 0.530 237 G N -0.053 108.873 108.800 0.212 0.000 3.380 237 G HA2 -0.180 3.780 3.960 0.000 0.000 0.685 237 G HA3 -0.180 3.780 3.960 0.000 0.000 0.685 237 G C 0.368 175.387 174.900 0.199 0.000 1.136 237 G CA -0.058 45.150 45.100 0.180 0.000 1.011 237 G HN 0.129 nan 8.290 nan 0.000 0.471 238 S N 1.583 117.405 115.700 0.204 0.000 2.353 238 S HA -0.127 4.343 4.470 0.000 0.000 0.222 238 S C 2.602 177.337 174.600 0.225 0.000 1.035 238 S CA 1.620 59.959 58.200 0.233 0.000 1.025 238 S CB -0.191 63.182 63.200 0.288 0.000 0.902 238 S HN 0.640 nan 8.310 nan 0.000 0.440 239 I N 1.526 122.238 120.570 0.237 0.000 2.163 239 I HA -0.194 3.977 4.170 0.000 0.000 0.243 239 I C 2.442 178.751 176.117 0.319 0.000 1.085 239 I CA 1.062 62.525 61.300 0.271 0.000 1.347 239 I CB -0.488 37.676 38.000 0.273 0.000 1.044 239 I HN 0.212 nan 8.210 nan 0.000 0.408 240 S N 0.734 116.579 115.700 0.242 0.000 2.382 240 S HA -0.141 4.329 4.470 0.000 0.000 0.228 240 S C 2.239 176.946 174.600 0.178 0.000 1.027 240 S CA 1.273 59.593 58.200 0.201 0.000 0.991 240 S CB -0.356 62.925 63.200 0.135 0.000 0.823 240 S HN 0.553 nan 8.310 nan 0.000 0.469 241 A N 1.357 124.241 122.820 0.107 0.000 1.969 241 A HA 0.011 4.331 4.320 0.000 0.000 0.218 241 A C 2.013 179.517 177.584 -0.132 0.000 1.169 241 A CA 0.904 52.916 52.037 -0.042 0.000 0.635 241 A CB -0.670 18.275 19.000 -0.092 0.000 0.810 241 A HN 0.481 nan 8.150 nan 0.000 0.445 242 I N -1.677 118.857 120.570 -0.060 0.000 2.208 242 I HA -0.326 3.844 4.170 0.000 0.000 0.245 242 I C 2.315 178.364 176.117 -0.113 0.000 1.097 242 I CA 1.544 62.750 61.300 -0.157 0.000 1.363 242 I CB -0.435 37.583 38.000 0.030 0.000 1.051 242 I HN 0.414 nan 8.210 nan 0.000 0.413 243 Y N 0.072 120.317 120.300 -0.091 0.000 2.181 243 Y HA -0.221 4.329 4.550 0.000 0.000 0.288 243 Y C 2.543 178.351 175.900 -0.152 0.000 1.146 243 Y CA 1.370 59.407 58.100 -0.105 0.000 1.164 243 Y CB -0.904 37.525 38.460 -0.053 0.000 0.982 243 Y HN -0.080 nan 8.280 nan 0.000 0.515 244 V N 0.000 119.922 119.914 0.013 0.000 2.427 244 V HA -0.277 3.843 4.120 0.000 0.000 0.248 244 V C 2.166 178.185 176.094 -0.124 0.000 1.051 244 V CA 1.604 63.862 62.300 -0.070 0.000 1.048 244 V CB -0.668 31.098 31.823 -0.094 0.000 0.666 244 V HN 0.399 nan 8.190 nan 0.000 0.456 245 L N -0.730 120.366 121.223 -0.212 0.000 2.313 245 L HA -0.055 4.285 4.340 0.000 0.000 0.214 245 L C 2.395 179.251 176.870 -0.023 0.000 1.119 245 L CA 0.518 55.240 54.840 -0.197 0.000 0.809 245 L CB -0.495 41.122 42.059 -0.737 0.000 0.933 245 L HN 0.204 nan 8.230 nan 0.000 0.449 246 V N 0.389 120.240 119.914 -0.105 0.000 2.295 246 V HA -0.281 3.839 4.120 0.000 0.000 0.246 246 V C 2.378 178.331 176.094 -0.235 0.000 1.049 246 V CA 2.025 64.250 62.300 -0.125 0.000 1.024 246 V CB -0.620 31.039 31.823 -0.274 0.000 0.648 246 V HN 0.512 nan 8.190 nan 0.000 0.447 247 N N 0.122 118.693 118.700 -0.214 0.000 2.084 247 N HA -0.186 4.554 4.740 0.000 0.000 0.190 247 N C 1.875 177.302 175.510 -0.138 0.000 1.030 247 N CA 1.573 54.498 53.050 -0.210 0.000 0.849 247 N CB -0.180 38.224 38.487 -0.139 0.000 1.012 247 N HN 0.418 nan 8.380 nan 0.000 0.423 248 E N -0.481 119.669 120.200 -0.084 0.000 2.038 248 E HA -0.141 4.209 4.350 0.000 0.000 0.195 248 E C 1.907 178.436 176.600 -0.118 0.000 1.000 248 E CA 1.022 57.358 56.400 -0.107 0.000 0.803 248 E CB -0.414 29.211 29.700 -0.125 0.000 0.750 248 E HN 0.450 nan 8.360 nan 0.000 0.448 249 F N 0.560 120.466 119.950 -0.075 0.000 2.317 249 F HA -0.021 4.506 4.527 0.000 0.000 0.293 249 F C 2.466 178.238 175.800 -0.047 0.000 1.085 249 F CA 0.663 58.650 58.000 -0.021 0.000 1.390 249 F CB 0.235 39.279 39.000 0.073 0.000 1.077 249 F HN -0.076 nan 8.300 nan 0.000 0.517 250 Q N -0.618 119.211 119.800 0.048 0.000 2.378 250 Q HA 0.271 4.611 4.340 0.000 0.000 0.216 250 Q C 1.694 177.621 176.000 -0.122 0.000 0.892 250 Q CA 0.878 56.645 55.803 -0.060 0.000 0.931 250 Q CB 0.496 29.116 28.738 -0.196 0.000 1.086 250 Q HN 0.440 nan 8.270 nan 0.000 0.528 251 G N 1.401 110.095 108.800 -0.177 0.000 2.136 251 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 251 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 251 G C -0.276 174.631 174.900 0.012 0.000 0.989 251 G CA 0.645 45.709 45.100 -0.061 0.000 0.682 251 G HN 0.375 nan 8.290 nan 0.000 0.522 252 Y N -1.633 118.675 120.300 0.014 0.000 2.581 252 Y HA 0.762 5.312 4.550 0.000 0.000 0.345 252 Y C -0.523 175.360 175.900 -0.029 0.000 1.036 252 Y CA -2.231 55.868 58.100 -0.001 0.000 1.042 252 Y CB 0.919 39.387 38.460 0.012 0.000 1.289 252 Y HN 0.025 nan 8.280 nan 0.000 0.471 253 D N 1.018 121.506 120.400 0.146 0.000 2.277 253 D HA 0.331 4.971 4.640 0.000 0.000 0.249 253 D C 0.342 176.681 176.300 0.065 0.000 1.134 253 D CA -0.364 53.655 54.000 0.031 0.000 0.863 253 D CB 1.730 42.533 40.800 0.005 0.000 1.143 253 D HN 0.670 nan 8.370 nan 0.000 0.458 254 V N 1.858 121.757 119.914 -0.026 0.000 3.121 254 V HA 0.569 4.689 4.120 0.000 0.000 0.344 254 V C 1.203 177.310 176.094 0.023 0.000 1.390 254 V CA 0.319 62.607 62.300 -0.019 0.000 1.177 254 V CB -0.413 31.309 31.823 -0.168 0.000 1.163 254 V HN 0.761 nan 8.190 nan 0.000 0.484 255 G N 1.009 109.721 108.800 -0.147 0.000 2.556 255 G HA2 -0.270 3.690 3.960 0.000 0.000 0.283 255 G HA3 -0.270 3.690 3.960 0.000 0.000 0.283 255 G C -0.441 174.099 174.900 -0.601 0.000 1.177 255 G CA 0.759 45.607 45.100 -0.420 0.000 0.978 255 G HN 0.777 nan 8.290 nan 0.000 0.554 256 Y N 0.810 121.157 120.300 0.078 0.000 2.588 256 Y HA 0.649 5.200 4.550 0.000 0.000 0.343 256 Y C -1.940 173.613 175.900 -0.579 0.000 1.065 256 Y CA -1.440 56.495 58.100 -0.275 0.000 1.038 256 Y CB 2.029 40.410 38.460 -0.131 0.000 1.297 256 Y HN 0.563 nan 8.280 nan 0.000 0.467 257 P HA 0.219 nan 4.420 nan 0.000 0.279 257 P C -1.072 176.013 177.300 -0.358 0.000 1.282 257 P CA -0.529 62.259 63.100 -0.521 0.000 0.788 257 P CB 1.242 32.674 31.700 -0.447 0.000 1.139 258 R N 0.605 120.750 120.500 -0.591 0.000 2.343 258 R HA 0.453 4.793 4.340 0.000 0.000 0.320 258 R C -2.404 173.573 176.300 -0.538 0.000 0.956 258 R CA -2.311 53.359 56.100 -0.716 0.000 0.836 258 R CB 0.670 30.204 30.300 -1.275 0.000 1.151 258 R HN 0.283 nan 8.270 nan 0.000 0.450 259 P HA -0.027 nan 4.420 nan 0.000 0.264 259 P C -1.877 175.085 177.300 -0.563 0.000 1.183 259 P CA -0.674 61.883 63.100 -0.906 0.000 0.763 259 P CB 0.401 31.487 31.700 -1.023 0.000 0.807 260 P HA -0.012 nan 4.420 nan 0.000 0.239 260 P C 0.087 177.152 177.300 -0.392 0.000 1.184 260 P CA 0.969 63.776 63.100 -0.488 0.000 0.760 260 P CB 0.187 31.809 31.700 -0.131 0.000 0.884 261 I N 1.010 121.371 120.570 -0.348 0.000 2.224 261 I HA 0.187 4.357 4.170 0.000 0.000 0.293 261 I C 0.460 176.454 176.117 -0.205 0.000 1.155 261 I CA -1.566 59.646 61.300 -0.146 0.000 1.297 261 I CB -1.704 36.256 38.000 -0.066 0.000 1.487 261 I HN -0.231 nan 8.210 nan 0.000 0.564 262 F N 6.559 126.484 119.950 -0.043 0.000 2.529 262 F HA 0.205 4.732 4.527 0.000 0.000 0.365 262 F C -1.490 174.284 175.800 -0.044 0.000 1.102 262 F CA -1.344 56.624 58.000 -0.054 0.000 1.271 262 F CB -0.137 38.842 39.000 -0.036 0.000 1.120 262 F HN 0.279 nan 8.300 nan 0.000 0.579 263 P HA 0.055 nan 4.420 nan 0.000 0.272 263 P C -0.662 176.709 177.300 0.118 0.000 1.223 263 P CA -0.389 62.756 63.100 0.074 0.000 0.784 263 P CB 0.517 32.259 31.700 0.070 0.000 0.923 264 L N 1.805 123.093 121.223 0.109 0.000 2.456 264 L HA 0.153 4.493 4.340 0.000 0.000 0.272 264 L C 1.456 178.379 176.870 0.090 0.000 1.189 264 L CA 0.735 55.639 54.840 0.107 0.000 0.846 264 L CB -0.560 41.548 42.059 0.081 0.000 1.111 264 L HN 0.489 nan 8.230 nan 0.000 0.475 265 T N -1.643 112.955 114.554 0.073 0.000 2.726 265 T HA 0.090 4.440 4.350 0.000 0.000 0.294 265 T C 0.868 175.599 174.700 0.051 0.000 1.013 265 T CA -0.591 61.539 62.100 0.050 0.000 0.996 265 T CB 0.515 69.401 68.868 0.030 0.000 1.016 265 T HN 0.550 nan 8.240 nan 0.000 0.529 266 D N 0.028 120.452 120.400 0.040 0.000 2.123 266 D HA -0.086 4.554 4.640 0.000 0.000 0.196 266 D C 1.957 178.274 176.300 0.028 0.000 0.992 266 D CA 1.495 55.516 54.000 0.035 0.000 0.833 266 D CB -0.381 40.436 40.800 0.028 0.000 0.954 266 D HN 0.830 nan 8.370 nan 0.000 0.455 267 E N 1.171 121.389 120.200 0.030 0.000 2.085 267 E HA -0.185 4.165 4.350 0.000 0.000 0.194 267 E C 1.778 178.413 176.600 0.059 0.000 0.994 267 E CA 1.354 57.775 56.400 0.035 0.000 0.801 267 E CB -0.066 29.652 29.700 0.030 0.000 0.743 267 E HN 0.325 nan 8.360 nan 0.000 0.453 268 E N -0.317 119.932 120.200 0.082 0.000 2.106 268 E HA -0.131 4.219 4.350 0.000 0.000 0.192 268 E C 2.042 178.680 176.600 0.062 0.000 0.984 268 E CA 0.873 57.367 56.400 0.157 0.000 0.806 268 E CB -0.209 29.610 29.700 0.199 0.000 0.750 268 E HN 0.391 nan 8.360 nan 0.000 0.458 269 A N 0.971 123.795 122.820 0.005 0.000 1.933 269 A HA -0.168 4.152 4.320 0.000 0.000 0.218 269 A C 2.122 179.661 177.584 -0.075 0.000 1.175 269 A CA 0.999 52.997 52.037 -0.064 0.000 0.628 269 A CB -0.413 18.573 19.000 -0.025 0.000 0.814 269 A HN 0.175 nan 8.150 nan 0.000 0.444 270 L N -0.505 120.702 121.223 -0.026 0.000 2.109 270 L HA -0.056 4.284 4.340 0.000 0.000 0.207 270 L C 2.758 179.618 176.870 -0.016 0.000 1.086 270 L CA 2.178 57.005 54.840 -0.023 0.000 0.760 270 L CB -0.500 41.558 42.059 -0.002 0.000 0.910 270 L HN 0.398 nan 8.230 nan 0.000 0.437 271 S N -1.042 114.672 115.700 0.023 0.000 2.368 271 S HA -0.166 4.304 4.470 0.000 0.000 0.224 271 S C 2.046 176.665 174.600 0.032 0.000 1.029 271 S CA 1.399 59.645 58.200 0.077 0.000 0.988 271 S CB -0.430 62.881 63.200 0.186 0.000 0.838 271 S HN 0.365 nan 8.310 nan 0.000 0.462 272 L N 1.718 122.836 121.223 -0.175 0.000 2.017 272 L HA -0.005 4.335 4.340 0.000 0.000 0.208 272 L C 2.193 178.942 176.870 -0.203 0.000 1.073 272 L CA 2.002 56.569 54.840 -0.456 0.000 0.745 272 L CB -0.777 40.800 42.059 -0.803 0.000 0.894 272 L HN 0.212 nan 8.230 nan 0.000 0.432 273 K N -0.829 119.479 120.400 -0.152 0.000 2.097 273 K HA -0.149 4.171 4.320 0.000 0.000 0.206 273 K C 2.179 178.741 176.600 -0.064 0.000 1.049 273 K CA 1.630 57.853 56.287 -0.106 0.000 0.933 273 K CB -0.216 32.224 32.500 -0.101 0.000 0.717 273 K HN 0.339 nan 8.250 nan 0.000 0.442 274 R N 1.004 121.482 120.500 -0.037 0.000 2.073 274 R HA -0.126 4.214 4.340 0.000 0.000 0.234 274 R C 2.184 178.487 176.300 0.005 0.000 1.134 274 R CA 1.424 57.517 56.100 -0.011 0.000 0.952 274 R CB -0.211 30.093 30.300 0.006 0.000 0.850 274 R HN 0.329 nan 8.270 nan 0.000 0.433 275 E N 0.753 120.966 120.200 0.023 0.000 2.110 275 E HA -0.184 4.166 4.350 0.000 0.000 0.193 275 E C 2.006 178.629 176.600 0.040 0.000 0.988 275 E CA 1.434 57.864 56.400 0.050 0.000 0.804 275 E CB -0.134 29.628 29.700 0.103 0.000 0.745 275 E HN 0.500 nan 8.360 nan 0.000 0.458 276 I N -1.221 119.360 120.570 0.018 0.000 3.578 276 I HA 0.032 4.202 4.170 0.000 0.000 0.295 276 I C 2.089 178.226 176.117 0.034 0.000 1.280 276 I CA 0.367 61.692 61.300 0.042 0.000 1.347 276 I CB 0.072 38.106 38.000 0.056 0.000 1.051 276 I HN -0.140 nan 8.210 nan 0.000 0.460 277 E N 3.020 123.219 120.200 -0.002 0.000 2.049 277 E HA -0.168 4.182 4.350 0.000 0.000 0.198 277 E C -0.449 176.151 176.600 -0.001 0.000 1.007 277 E CA 2.346 58.733 56.400 -0.022 0.000 0.809 277 E CB -1.456 28.226 29.700 -0.031 0.000 0.749 277 E HN 0.360 nan 8.360 nan 0.000 0.450 278 P HA -0.134 nan 4.420 nan 0.000 0.216 278 P C 1.348 178.669 177.300 0.035 0.000 1.150 278 P CA 1.267 64.379 63.100 0.021 0.000 0.837 278 P CB -0.076 31.640 31.700 0.025 0.000 0.786 279 L N -0.567 120.690 121.223 0.057 0.000 2.072 279 L HA -0.117 4.223 4.340 0.000 0.000 0.205 279 L C 2.607 179.542 176.870 0.109 0.000 1.079 279 L CA 1.405 56.295 54.840 0.083 0.000 0.752 279 L CB -0.713 41.411 42.059 0.108 0.000 0.906 279 L HN -0.066 nan 8.230 nan 0.000 0.436 280 K N 0.468 120.940 120.400 0.119 0.000 2.103 280 K HA -0.240 4.080 4.320 0.000 0.000 0.207 280 K C 2.328 178.955 176.600 0.045 0.000 1.048 280 K CA 1.380 57.741 56.287 0.125 0.000 0.930 280 K CB -0.002 32.462 32.500 -0.059 0.000 0.716 280 K HN 0.112 nan 8.250 nan 0.000 0.444 281 R N 0.788 121.296 120.500 0.013 0.000 2.066 281 R HA -0.094 4.246 4.340 0.000 0.000 0.232 281 R C 1.988 178.294 176.300 0.009 0.000 1.131 281 R CA 1.727 57.827 56.100 -0.000 0.000 0.955 281 R CB 0.056 30.354 30.300 -0.004 0.000 0.851 281 R HN 0.126 nan 8.270 nan 0.000 0.432 282 K N -0.019 120.394 120.400 0.021 0.000 2.148 282 K HA -0.082 4.238 4.320 0.000 0.000 0.204 282 K C 2.053 178.657 176.600 0.007 0.000 1.050 282 K CA 1.184 57.480 56.287 0.014 0.000 0.942 282 K CB -0.025 32.487 32.500 0.021 0.000 0.724 282 K HN 0.249 nan 8.250 nan 0.000 0.446 283 I N 1.337 121.929 120.570 0.036 0.000 2.202 283 I HA -0.268 3.902 4.170 0.000 0.000 0.242 283 I C 2.210 178.323 176.117 -0.007 0.000 1.091 283 I CA 1.320 62.642 61.300 0.036 0.000 1.368 283 I CB -0.158 37.910 38.000 0.114 0.000 1.058 283 I HN 0.186 nan 8.210 nan 0.000 0.410 284 Q N 0.106 119.909 119.800 0.007 0.000 2.364 284 Q HA -0.237 4.103 4.340 0.000 0.000 0.207 284 Q C 1.906 177.820 176.000 -0.143 0.000 0.970 284 Q CA 1.066 56.845 55.803 -0.040 0.000 0.888 284 Q CB -0.047 28.687 28.738 -0.007 0.000 0.951 284 Q HN 0.522 nan 8.270 nan 0.000 0.469 285 E N 0.629 120.757 120.200 -0.119 0.000 2.086 285 E HA -0.089 4.261 4.350 0.000 0.000 0.190 285 E C 1.584 178.019 176.600 -0.276 0.000 0.975 285 E CA 0.388 56.704 56.400 -0.140 0.000 0.813 285 E CB 0.223 29.901 29.700 -0.038 0.000 0.768 285 E HN 0.302 nan 8.360 nan 0.000 0.457 286 L N 0.466 121.574 121.223 -0.192 0.000 2.509 286 L HA 0.119 4.460 4.340 0.000 0.000 0.222 286 L C -0.111 176.638 176.870 -0.202 0.000 1.123 286 L CA -0.034 54.715 54.840 -0.153 0.000 0.856 286 L CB 1.060 43.081 42.059 -0.063 0.000 0.985 286 L HN -0.065 nan 8.230 nan 0.000 0.456 287 V N -0.599 119.151 119.914 -0.272 0.000 2.385 287 V HA 0.245 4.365 4.120 0.000 0.000 0.277 287 V C -0.528 175.442 176.094 -0.207 0.000 1.012 287 V CA -0.775 61.425 62.300 -0.167 0.000 0.832 287 V CB 0.858 32.646 31.823 -0.058 0.000 1.028 287 V HN 0.156 nan 8.190 nan 0.000 0.436 288 H N 0.000 119.086 119.070 0.027 0.000 2.539 288 H HA 0.000 4.556 4.556 0.000 0.000 0.296 288 H CA 0.000 56.064 56.048 0.026 0.000 1.023 288 H CB 0.000 29.773 29.762 0.019 0.000 1.292 288 H HN 0.000 nan 8.280 nan 0.000 0.496