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 2izr_1_A DATA FIRST_RESID 36 DATA SEQUENCE VLMVGPNFRV GKKIGCXNFG ELRLGKNLYT NEYVAIKLEP MKSRAPQLHL DATA SEQUENCE EYRFYKQLGS GDGIPQVYYF GPCGKYNAMV LELLGPSLED LFDLCDRTFS DATA SEQUENCE LKTVLMIAIQ LISRMEYVHS KNLIYRDVKP ENFLIGRPGN KTQQVIHIID DATA SEQUENCE FALAKEYIDP ETKKHIPYRE HKSLTGTARY MSINTHLGKE QSRRDDLEAL DATA SEQUENCE GHMFMYFLRG SLPWQGLKAD TLKERYQKIG DTKRATPIEV LCENFPEMAT DATA SEQUENCE YLRYVRRLDF FEKPDYDYLR KLFTDLFDRK GYMFDYEYDW IGKQLPTPV 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.093 176.094 -0.001 0.000 1.182 36 V CA 0.000 62.309 62.300 0.014 0.000 1.235 36 V CB 0.000 31.837 31.823 0.023 0.000 1.184 37 L N 1.614 122.834 121.223 -0.004 0.000 2.341 37 L HA 0.325 4.665 4.340 0.000 0.000 0.214 37 L C 0.614 177.475 176.870 -0.015 0.000 1.115 37 L CA 1.091 55.926 54.840 -0.009 0.000 0.820 37 L CB -0.026 42.028 42.059 -0.009 0.000 0.944 37 L HN 0.629 nan 8.230 nan 0.000 0.452 38 M N -0.421 119.166 119.600 -0.021 0.000 2.501 38 M HA 0.394 4.874 4.480 0.000 0.000 0.293 38 M C -1.129 175.150 176.300 -0.036 0.000 1.192 38 M CA -0.476 54.803 55.300 -0.035 0.000 0.886 38 M CB 2.955 35.521 32.600 -0.057 0.000 1.710 38 M HN -0.325 nan 8.290 nan 0.000 0.457 39 V N 1.895 121.786 119.914 -0.039 0.000 2.487 39 V HA 0.880 5.000 4.120 0.000 0.000 0.298 39 V C 0.297 176.258 176.094 -0.222 0.000 1.028 39 V CA 0.920 63.176 62.300 -0.072 0.000 0.860 39 V CB 1.202 33.001 31.823 -0.040 0.000 0.991 39 V HN 1.129 nan 8.190 nan 0.000 0.427 40 G N 7.715 116.282 108.800 -0.388 0.000 2.641 40 G HA2 -0.185 3.776 3.960 0.000 0.000 0.254 40 G HA3 -0.185 3.776 3.960 0.000 0.000 0.254 40 G C -1.679 173.014 174.900 -0.345 0.000 1.315 40 G CA 0.105 44.826 45.100 -0.632 0.000 0.907 40 G HN 0.707 nan 8.290 nan 0.000 0.572 41 P HA 0.074 nan 4.420 nan 0.000 0.223 41 P C 1.079 178.066 177.300 -0.521 0.000 1.151 41 P CA 1.873 64.775 63.100 -0.331 0.000 0.787 41 P CB 0.016 31.540 31.700 -0.293 0.000 0.788 42 N N -2.514 115.731 118.700 -0.758 0.000 2.036 42 N HA 0.032 4.773 4.740 0.000 0.000 0.228 42 N C -0.595 174.388 175.510 -0.879 0.000 1.368 42 N CA -0.168 52.244 53.050 -1.064 0.000 0.846 42 N CB -0.085 37.318 38.487 -1.807 0.000 1.145 42 N HN 0.049 nan 8.380 nan 0.000 0.502 43 F N 2.285 122.030 119.950 -0.343 0.000 2.361 43 F HA 0.428 4.955 4.527 0.000 0.000 0.364 43 F C 1.036 176.735 175.800 -0.168 0.000 1.120 43 F CA -0.993 56.864 58.000 -0.239 0.000 1.102 43 F CB 1.417 40.281 39.000 -0.227 0.000 1.183 43 F HN -0.247 nan 8.300 nan 0.000 0.476 44 R N 2.961 123.472 120.500 0.018 0.000 2.389 44 R HA 0.426 4.766 4.340 0.000 0.000 0.295 44 R C -1.094 175.227 176.300 0.036 0.000 1.075 44 R CA -0.353 55.751 56.100 0.007 0.000 1.005 44 R CB 0.812 31.107 30.300 -0.009 0.000 0.987 44 R HN 0.500 nan 8.270 nan 0.000 0.452 45 V N 5.068 124.990 119.914 0.013 0.000 2.432 45 V HA 0.357 4.477 4.120 0.000 0.000 0.271 45 V C 1.019 177.118 176.094 0.007 0.000 1.046 45 V CA 0.001 62.302 62.300 0.002 0.000 0.945 45 V CB 1.040 32.848 31.823 -0.025 0.000 0.992 45 V HN 1.026 nan 8.190 nan 0.000 0.471 46 G N 4.367 113.178 108.800 0.018 0.000 3.008 46 G HA2 0.464 4.424 3.960 0.000 0.000 0.181 46 G HA3 0.464 4.424 3.960 0.000 0.000 0.181 46 G C -0.239 174.660 174.900 -0.001 0.000 1.309 46 G CA -0.855 44.259 45.100 0.023 0.000 1.009 46 G HN 0.747 nan 8.290 nan 0.000 0.584 47 K N 0.249 120.649 120.400 -0.000 0.000 2.219 47 K HA 0.294 4.615 4.320 0.000 0.000 0.258 47 K C -0.448 176.139 176.600 -0.022 0.000 1.008 47 K CA -0.287 55.992 56.287 -0.013 0.000 0.928 47 K CB 0.921 33.414 32.500 -0.012 0.000 0.983 47 K HN 0.212 nan 8.250 nan 0.000 0.484 48 K N 2.066 122.450 120.400 -0.026 0.000 2.448 48 K HA 0.106 4.426 4.320 0.000 0.000 0.278 48 K C 0.226 176.813 176.600 -0.023 0.000 1.009 48 K CA 0.023 56.294 56.287 -0.028 0.000 0.995 48 K CB 0.050 32.535 32.500 -0.025 0.000 0.917 48 K HN 0.618 nan 8.250 nan 0.000 0.481 49 I N -2.214 118.343 120.570 -0.022 0.000 3.042 49 I HA 0.743 4.913 4.170 0.000 0.000 0.310 49 I C 0.138 176.246 176.117 -0.015 0.000 1.117 49 I CA -0.882 60.404 61.300 -0.022 0.000 1.003 49 I CB 2.046 40.029 38.000 -0.028 0.000 1.228 49 I HN 0.728 nan 8.210 nan 0.000 0.443 50 G N 1.528 110.319 108.800 -0.015 0.000 2.846 50 G HA2 -0.143 3.817 3.960 0.000 0.000 0.660 50 G HA3 -0.143 3.817 3.960 0.000 0.000 0.660 50 G C -0.443 174.456 174.900 -0.002 0.000 1.464 50 G CA -0.342 44.753 45.100 -0.008 0.000 0.891 50 G HN 0.992 nan 8.290 nan 0.000 0.552 54 F N 1.271 121.230 119.950 0.016 0.000 3.071 54 F HA 0.154 4.682 4.527 0.000 0.000 0.295 54 F C 1.624 177.436 175.800 0.019 0.000 0.919 54 F CA 1.406 59.418 58.000 0.020 0.000 1.050 54 F CB -2.255 36.763 39.000 0.029 0.000 1.040 54 F HN 0.956 nan 8.300 nan 0.000 0.692 55 G N -2.613 106.187 108.800 -0.002 0.000 2.179 55 G HA2 0.206 4.166 3.960 0.000 0.000 0.260 55 G HA3 0.206 4.166 3.960 0.000 0.000 0.260 55 G C 1.119 175.990 174.900 -0.048 0.000 0.977 55 G CA 1.772 46.853 45.100 -0.031 0.000 0.641 55 G HN 2.650 nan 8.290 nan 0.000 0.533 56 E N -1.133 119.063 120.200 -0.008 0.000 2.274 56 E HA 0.515 4.865 4.350 0.000 0.000 0.194 56 E C 1.177 177.768 176.600 -0.015 0.000 0.996 56 E CA 1.408 57.812 56.400 0.005 0.000 0.840 56 E CB 0.198 29.920 29.700 0.036 0.000 0.772 56 E HN 1.408 nan 8.360 nan 0.000 0.491 57 L N 0.340 121.550 121.223 -0.022 0.000 2.409 57 L HA 0.581 4.921 4.340 0.000 0.000 0.272 57 L C -0.778 176.072 176.870 -0.033 0.000 0.980 57 L CA -0.775 54.053 54.840 -0.019 0.000 0.826 57 L CB 2.216 44.274 42.059 -0.002 0.000 1.268 57 L HN 0.098 nan 8.230 nan 0.000 0.407 58 R N 3.496 123.973 120.500 -0.039 0.000 2.807 58 R HA 0.594 4.934 4.340 0.000 0.000 0.276 58 R C -1.355 174.937 176.300 -0.014 0.000 0.979 58 R CA -1.230 54.849 56.100 -0.035 0.000 0.928 58 R CB 2.075 32.341 30.300 -0.056 0.000 1.191 58 R HN 0.536 nan 8.270 nan 0.000 0.471 59 L N 1.023 122.245 121.223 -0.002 0.000 2.426 59 L HA 0.429 4.769 4.340 0.000 0.000 0.271 59 L C 0.096 177.004 176.870 0.064 0.000 1.169 59 L CA 0.887 55.745 54.840 0.030 0.000 0.836 59 L CB 1.099 43.166 42.059 0.014 0.000 1.112 59 L HN 0.782 nan 8.230 nan 0.000 0.465 60 G N 3.366 112.233 108.800 0.112 0.000 2.730 60 G HA2 0.560 4.520 3.960 0.000 0.000 0.289 60 G HA3 0.560 4.520 3.960 0.000 0.000 0.289 60 G C -1.695 173.315 174.900 0.183 0.000 1.341 60 G CA -0.707 44.464 45.100 0.120 0.000 0.932 60 G HN 0.647 nan 8.290 nan 0.000 0.481 61 K N 0.385 120.851 120.400 0.111 0.000 2.507 61 K HA 0.236 4.557 4.320 0.000 0.000 0.251 61 K C -1.105 175.497 176.600 0.004 0.000 0.943 61 K CA -0.812 55.459 56.287 -0.027 0.000 0.794 61 K CB 1.498 33.892 32.500 -0.177 0.000 1.188 61 K HN 0.428 nan 8.250 nan 0.000 0.428 62 N N 5.599 124.287 118.700 -0.019 0.000 2.400 62 N HA 0.042 4.782 4.740 0.000 0.000 0.267 62 N C 0.835 176.212 175.510 -0.222 0.000 1.208 62 N CA 0.144 53.066 53.050 -0.214 0.000 0.951 62 N CB 0.405 38.772 38.487 -0.199 0.000 1.227 62 N HN 0.685 nan 8.380 nan 0.000 0.488 63 L N 3.227 124.319 121.223 -0.219 0.000 2.191 63 L HA -0.163 4.177 4.340 0.000 0.000 0.212 63 L C 1.230 178.128 176.870 0.046 0.000 1.103 63 L CA 0.836 55.627 54.840 -0.081 0.000 0.769 63 L CB -0.382 41.655 42.059 -0.037 0.000 0.908 63 L HN 0.513 nan 8.230 nan 0.000 0.438 64 Y N 0.215 120.365 120.300 -0.249 0.000 2.314 64 Y HA -0.131 4.419 4.550 0.000 0.000 0.293 64 Y C 2.755 178.557 175.900 -0.163 0.000 1.129 64 Y CA 1.238 59.218 58.100 -0.200 0.000 1.201 64 Y CB -0.828 37.496 38.460 -0.226 0.000 0.999 64 Y HN 0.298 nan 8.280 nan 0.000 0.541 65 T N -4.604 109.937 114.554 -0.022 0.000 3.040 65 T HA 0.171 4.521 4.350 0.000 0.000 0.266 65 T C 0.491 175.143 174.700 -0.080 0.000 1.005 65 T CA 0.241 62.308 62.100 -0.054 0.000 0.906 65 T CB -0.366 68.460 68.868 -0.070 0.000 1.082 65 T HN 0.117 nan 8.240 nan 0.000 0.531 66 N N 1.873 120.508 118.700 -0.109 0.000 2.738 66 N HA -0.164 4.576 4.740 0.000 0.000 0.249 66 N C -1.136 174.263 175.510 -0.185 0.000 1.047 66 N CA 0.733 53.694 53.050 -0.149 0.000 0.707 66 N CB -1.387 37.040 38.487 -0.099 0.000 0.937 66 N HN 0.819 nan 8.380 nan 0.000 0.545 67 E N 0.176 120.253 120.200 -0.205 0.000 2.248 67 E HA 0.249 4.599 4.350 0.000 0.000 0.267 67 E C -0.682 175.792 176.600 -0.210 0.000 0.877 67 E CA -0.801 55.501 56.400 -0.163 0.000 0.759 67 E CB 0.906 30.559 29.700 -0.078 0.000 1.182 67 E HN 0.174 nan 8.360 nan 0.000 0.418 68 Y N 0.792 121.101 120.300 0.015 0.000 2.336 68 Y HA 0.282 4.832 4.550 0.001 0.000 0.331 68 Y C 0.653 176.574 175.900 0.035 0.000 1.211 68 Y CA -0.314 57.800 58.100 0.024 0.000 1.346 68 Y CB 0.845 39.314 38.460 0.016 0.000 1.271 68 Y HN 0.258 nan 8.280 nan 0.000 0.538 69 V N -1.065 118.975 119.914 0.210 0.000 3.181 69 V HA 0.978 5.098 4.120 0.000 0.000 0.308 69 V C -0.813 175.337 176.094 0.092 0.000 1.214 69 V CA -1.573 60.808 62.300 0.135 0.000 1.053 69 V CB 1.467 33.331 31.823 0.069 0.000 1.069 69 V HN 0.878 nan 8.190 nan 0.000 0.441 70 A N 1.834 124.686 122.820 0.054 0.000 2.305 70 A HA 0.896 5.216 4.320 0.000 0.000 0.322 70 A C -0.518 177.056 177.584 -0.018 0.000 1.187 70 A CA -0.649 51.398 52.037 0.018 0.000 0.825 70 A CB 0.432 19.440 19.000 0.014 0.000 1.164 70 A HN 0.897 nan 8.150 nan 0.000 0.498 71 I N 2.414 122.969 120.570 -0.026 0.000 2.382 71 I HA 0.260 4.430 4.170 0.000 0.000 0.286 71 I C -0.211 175.888 176.117 -0.030 0.000 1.002 71 I CA -0.332 60.938 61.300 -0.050 0.000 1.135 71 I CB 1.778 39.738 38.000 -0.066 0.000 1.288 71 I HN 0.600 nan 8.210 nan 0.000 0.448 72 K N 7.199 127.595 120.400 -0.006 0.000 2.211 72 K HA 0.667 4.987 4.320 0.000 0.000 0.275 72 K C -1.008 175.602 176.600 0.017 0.000 1.024 72 K CA -0.506 55.795 56.287 0.024 0.000 0.887 72 K CB 1.772 34.319 32.500 0.079 0.000 1.084 72 K HN 0.468 nan 8.250 nan 0.000 0.463 73 L N 2.189 123.415 121.223 0.006 0.000 2.346 73 L HA 0.452 4.792 4.340 0.000 0.000 0.274 73 L C -0.429 176.526 176.870 0.142 0.000 1.007 73 L CA -0.658 54.191 54.840 0.016 0.000 0.818 73 L CB 1.962 43.898 42.059 -0.205 0.000 1.284 73 L HN 0.666 nan 8.230 nan 0.000 0.424 74 E N 3.823 124.167 120.200 0.240 0.000 2.263 74 E HA 0.423 4.773 4.350 0.000 0.000 0.268 74 E C -2.631 174.117 176.600 0.245 0.000 0.884 74 E CA -2.042 54.499 56.400 0.235 0.000 0.766 74 E CB 2.633 32.438 29.700 0.175 0.000 1.196 74 E HN 0.190 nan 8.360 nan 0.000 0.416 75 P HA 0.001 nan 4.420 nan 0.000 0.265 75 P C 0.464 177.702 177.300 -0.103 0.000 1.193 75 P CA 0.391 63.384 63.100 -0.179 0.000 0.765 75 P CB 0.500 32.107 31.700 -0.155 0.000 0.823 76 M N 2.014 121.514 119.600 -0.166 0.000 2.279 76 M HA -0.161 4.319 4.480 0.000 0.000 0.264 76 M C 1.375 177.638 176.300 -0.063 0.000 1.062 76 M CA 1.811 57.062 55.300 -0.083 0.000 1.099 76 M CB -0.448 32.097 32.600 -0.093 0.000 1.394 76 M HN 0.322 nan 8.290 nan 0.000 0.426 77 K N -0.023 120.324 120.400 -0.089 0.000 2.525 77 K HA 0.069 4.389 4.320 0.000 0.000 0.192 77 K C 0.595 177.178 176.600 -0.028 0.000 1.029 77 K CA -0.124 56.129 56.287 -0.057 0.000 1.029 77 K CB -0.049 32.410 32.500 -0.069 0.000 0.814 77 K HN 0.140 nan 8.250 nan 0.000 0.503 78 S N 0.853 116.545 115.700 -0.014 0.000 2.563 78 S HA -0.055 4.415 4.470 0.000 0.000 0.294 78 S C 1.180 175.789 174.600 0.014 0.000 1.279 78 S CA -0.203 58.004 58.200 0.011 0.000 1.069 78 S CB 0.771 63.993 63.200 0.037 0.000 0.828 78 S HN 0.192 nan 8.310 nan 0.000 0.497 79 R N 2.701 123.210 120.500 0.015 0.000 2.299 79 R HA 0.333 4.673 4.340 0.000 0.000 0.197 79 R C 0.906 177.219 176.300 0.022 0.000 0.971 79 R CA 0.721 56.830 56.100 0.015 0.000 1.030 79 R CB -0.668 29.639 30.300 0.012 0.000 0.932 79 R HN 0.790 nan 8.270 nan 0.000 0.477 80 A N 1.474 124.313 122.820 0.030 0.000 3.266 80 A HA 0.449 4.770 4.320 0.000 0.000 0.310 80 A C -2.734 174.880 177.584 0.051 0.000 1.066 80 A CA -1.405 50.654 52.037 0.036 0.000 0.839 80 A CB 0.562 19.582 19.000 0.034 0.000 1.192 80 A HN 0.111 nan 8.150 nan 0.000 0.496 81 P HA 0.204 nan 4.420 nan 0.000 0.271 81 P C -0.161 177.193 177.300 0.090 0.000 1.216 81 P CA 0.370 63.518 63.100 0.080 0.000 0.771 81 P CB 1.206 32.955 31.700 0.081 0.000 0.864 82 Q N 0.838 120.707 119.800 0.114 0.000 2.171 82 Q HA 0.070 4.410 4.340 0.000 0.000 0.250 82 Q C 1.499 177.591 176.000 0.154 0.000 0.791 82 Q CA -0.201 55.673 55.803 0.119 0.000 0.950 82 Q CB 0.040 28.844 28.738 0.110 0.000 1.151 82 Q HN 0.214 nan 8.270 nan 0.000 0.480 83 L N 0.690 122.035 121.223 0.204 0.000 2.056 83 L HA -0.118 4.222 4.340 0.000 0.000 0.207 83 L C 2.218 179.231 176.870 0.238 0.000 1.078 83 L CA 2.078 57.086 54.840 0.279 0.000 0.749 83 L CB -0.335 41.941 42.059 0.363 0.000 0.901 83 L HN 0.229 nan 8.230 nan 0.000 0.433 84 H N -0.555 118.534 119.070 0.031 0.000 2.357 84 H HA -0.124 4.432 4.556 0.000 0.000 0.301 84 H C 1.966 177.159 175.328 -0.225 0.000 1.082 84 H CA 2.176 58.011 56.048 -0.354 0.000 1.342 84 H CB -0.229 29.359 29.762 -0.291 0.000 1.389 84 H HN 0.367 nan 8.280 nan 0.000 0.511 85 L N -0.267 120.860 121.223 -0.161 0.000 2.083 85 L HA -0.038 4.302 4.340 0.000 0.000 0.209 85 L C 2.217 178.911 176.870 -0.292 0.000 1.083 85 L CA 2.222 56.870 54.840 -0.320 0.000 0.752 85 L CB -1.122 40.824 42.059 -0.187 0.000 0.899 85 L HN 0.280 nan 8.230 nan 0.000 0.433 86 E N -0.784 119.436 120.200 0.034 0.000 2.058 86 E HA -0.307 4.043 4.350 0.000 0.000 0.194 86 E C 2.241 178.971 176.600 0.217 0.000 0.997 86 E CA 1.461 58.004 56.400 0.238 0.000 0.801 86 E CB -0.406 29.483 29.700 0.315 0.000 0.746 86 E HN 0.610 nan 8.360 nan 0.000 0.450 87 Y N 1.159 121.449 120.300 -0.016 0.000 2.165 87 Y HA -0.282 4.269 4.550 0.000 0.000 0.286 87 Y C 2.568 178.367 175.900 -0.168 0.000 1.155 87 Y CA 2.159 60.223 58.100 -0.059 0.000 1.164 87 Y CB -0.449 37.815 38.460 -0.327 0.000 0.978 87 Y HN -0.119 nan 8.280 nan 0.000 0.513 88 R N -0.777 119.442 120.500 -0.468 0.000 2.096 88 R HA -0.141 4.199 4.340 0.000 0.000 0.235 88 R C 2.129 178.188 176.300 -0.401 0.000 1.127 88 R CA 1.490 57.255 56.100 -0.558 0.000 0.968 88 R CB -1.669 28.256 30.300 -0.624 0.000 0.861 88 R HN 0.489 nan 8.270 nan 0.000 0.440 89 F N -0.315 119.506 119.950 -0.215 0.000 2.134 89 F HA -0.010 4.518 4.527 0.000 0.000 0.299 89 F C 2.082 177.680 175.800 -0.337 0.000 1.097 89 F CA 0.502 58.362 58.000 -0.233 0.000 1.264 89 F CB -1.016 37.879 39.000 -0.175 0.000 1.001 89 F HN 0.130 nan 8.300 nan 0.000 0.479 90 Y N 0.173 120.392 120.300 -0.135 0.000 2.207 90 Y HA -0.279 4.271 4.550 0.000 0.000 0.287 90 Y C 2.565 178.312 175.900 -0.255 0.000 1.156 90 Y CA 1.692 59.651 58.100 -0.236 0.000 1.182 90 Y CB -0.593 37.767 38.460 -0.167 0.000 0.979 90 Y HN -0.206 nan 8.280 nan 0.000 0.521 91 K N -0.236 120.036 120.400 -0.212 0.000 2.097 91 K HA -0.238 4.082 4.320 0.000 0.000 0.206 91 K C 1.908 178.428 176.600 -0.133 0.000 1.049 91 K CA 1.512 57.658 56.287 -0.235 0.000 0.933 91 K CB -0.574 31.697 32.500 -0.381 0.000 0.717 91 K HN 0.539 nan 8.250 nan 0.000 0.442 92 Q N 0.057 119.786 119.800 -0.118 0.000 2.119 92 Q HA -0.019 4.321 4.340 0.000 0.000 0.201 92 Q C 2.115 178.078 176.000 -0.062 0.000 0.972 92 Q CA 1.375 57.135 55.803 -0.072 0.000 0.847 92 Q CB -0.191 28.533 28.738 -0.024 0.000 0.903 92 Q HN 0.393 nan 8.270 nan 0.000 0.433 93 L N -0.097 121.083 121.223 -0.072 0.000 2.093 93 L HA -0.023 4.318 4.340 0.000 0.000 0.208 93 L C 1.398 178.317 176.870 0.082 0.000 1.085 93 L CA 0.651 55.473 54.840 -0.030 0.000 0.755 93 L CB -0.847 41.154 42.059 -0.097 0.000 0.904 93 L HN 0.535 nan 8.230 nan 0.000 0.435 94 G N -0.398 108.428 108.800 0.044 0.000 2.697 94 G HA2 -0.321 3.639 3.960 0.000 0.000 0.240 94 G HA3 -0.321 3.639 3.960 0.000 0.000 0.240 94 G C -0.127 174.830 174.900 0.094 0.000 1.346 94 G CA -0.133 45.004 45.100 0.062 0.000 0.887 94 G HN 0.270 nan 8.290 nan 0.000 0.569 95 S N 0.175 115.918 115.700 0.071 0.000 2.499 95 S HA 0.649 5.119 4.470 0.000 0.000 0.275 95 S C 0.599 175.197 174.600 -0.004 0.000 1.257 95 S CA 0.972 59.190 58.200 0.030 0.000 1.050 95 S CB 0.212 63.426 63.200 0.023 0.000 0.937 95 S HN 2.197 nan 8.310 nan 0.000 0.490 96 G N 2.816 111.543 108.800 -0.122 0.000 2.692 96 G HA2 0.388 4.349 3.960 0.000 0.000 0.291 96 G HA3 0.388 4.349 3.960 0.000 0.000 0.291 96 G C -1.614 173.090 174.900 -0.326 0.000 1.423 96 G CA -0.806 44.048 45.100 -0.409 0.000 0.843 96 G HN 0.626 nan 8.290 nan 0.000 0.486 97 D N -0.328 119.850 120.400 -0.370 0.000 2.450 97 D HA 0.414 5.054 4.640 0.000 0.000 0.247 97 D C 1.477 177.624 176.300 -0.254 0.000 1.162 97 D CA 1.768 55.622 54.000 -0.243 0.000 0.879 97 D CB 0.606 41.285 40.800 -0.203 0.000 1.163 97 D HN 1.478 nan 8.370 nan 0.000 0.472 98 G N 3.348 111.986 108.800 -0.270 0.000 2.153 98 G HA2 -0.239 3.721 3.960 0.000 0.000 0.252 98 G HA3 -0.239 3.721 3.960 0.000 0.000 0.252 98 G C 0.372 175.254 174.900 -0.030 0.000 0.994 98 G CA 0.262 45.135 45.100 -0.378 0.000 0.698 98 G HN 0.551 nan 8.290 nan 0.000 0.521 99 I N 2.122 122.720 120.570 0.047 0.000 2.378 99 I HA 0.314 4.484 4.170 0.000 0.000 0.291 99 I C -1.796 174.448 176.117 0.211 0.000 0.992 99 I CA -2.520 58.887 61.300 0.179 0.000 1.154 99 I CB 1.971 40.026 38.000 0.092 0.000 1.315 99 I HN -0.118 nan 8.210 nan 0.000 0.448 100 P HA 0.042 nan 4.420 nan 0.000 0.268 100 P C -0.950 176.284 177.300 -0.110 0.000 1.205 100 P CA -0.200 62.937 63.100 0.062 0.000 0.771 100 P CB 0.560 32.261 31.700 0.002 0.000 0.858 101 Q N 0.584 120.280 119.800 -0.173 0.000 2.364 101 Q HA 0.260 4.600 4.340 0.000 0.000 0.267 101 Q C -0.335 175.277 176.000 -0.647 0.000 0.999 101 Q CA -0.167 55.420 55.803 -0.360 0.000 0.886 101 Q CB 0.583 29.099 28.738 -0.370 0.000 1.243 101 Q HN 0.254 nan 8.270 nan 0.000 0.415 102 V N 3.194 122.757 119.914 -0.586 0.000 2.495 102 V HA 0.139 4.259 4.120 0.000 0.000 0.298 102 V C -0.698 175.165 176.094 -0.384 0.000 1.031 102 V CA -0.390 61.613 62.300 -0.496 0.000 0.871 102 V CB 1.032 32.675 31.823 -0.301 0.000 0.988 102 V HN 0.779 nan 8.190 nan 0.000 0.432 103 Y N 3.114 123.446 120.300 0.052 0.000 2.535 103 Y HA 0.406 4.956 4.550 0.000 0.000 0.266 103 Y C 0.150 176.199 175.900 0.250 0.000 1.088 103 Y CA -0.397 57.785 58.100 0.136 0.000 1.285 103 Y CB 0.522 39.042 38.460 0.100 0.000 1.166 103 Y HN 0.592 nan 8.280 nan 0.000 0.525 104 Y N -0.619 119.752 120.300 0.119 0.000 2.521 104 Y HA 0.419 4.969 4.550 0.000 0.000 0.326 104 Y C -2.360 173.496 175.900 -0.073 0.000 1.176 104 Y CA -2.351 55.783 58.100 0.058 0.000 1.079 104 Y CB 1.242 39.724 38.460 0.035 0.000 1.341 104 Y HN -0.156 nan 8.280 nan 0.000 0.456 105 F N 4.561 123.888 119.950 -1.037 0.000 2.539 105 F HA 0.877 5.404 4.527 0.000 0.000 0.318 105 F C -0.402 174.744 175.800 -1.090 0.000 1.135 105 F CA 0.116 57.535 58.000 -0.970 0.000 0.915 105 F CB 1.898 40.077 39.000 -1.368 0.000 1.176 105 F HN 0.756 nan 8.300 nan 0.000 0.440 106 G N 4.759 112.795 108.800 -1.273 0.000 2.349 106 G HA2 0.415 4.375 3.960 0.000 0.000 0.294 106 G HA3 0.415 4.375 3.960 0.000 0.000 0.294 106 G C -3.495 171.171 174.900 -0.390 0.000 1.380 106 G CA -1.000 43.685 45.100 -0.692 0.000 0.811 106 G HN 0.376 nan 8.290 nan 0.000 0.519 107 P HA 0.465 nan 4.420 nan 0.000 0.277 107 P C -0.691 176.609 177.300 0.000 0.000 1.240 107 P CA -0.296 62.752 63.100 -0.086 0.000 0.798 107 P CB 1.758 33.431 31.700 -0.046 0.000 0.979 108 C N 2.901 122.215 119.300 0.024 0.000 2.781 108 C HA 0.617 5.078 4.460 0.000 0.000 0.348 108 C C 1.041 176.103 174.990 0.120 0.000 1.051 108 C CA 1.033 60.083 59.018 0.053 0.000 1.347 108 C CB -0.700 27.057 27.740 0.030 0.000 1.846 108 C HN 0.999 nan 8.230 nan 0.000 0.473 109 G N 5.880 114.730 108.800 0.084 0.000 2.651 109 G HA2 -0.291 3.670 3.960 0.000 0.000 0.315 109 G HA3 -0.291 3.670 3.960 0.000 0.000 0.315 109 G C 0.566 175.503 174.900 0.061 0.000 1.258 109 G CA 0.697 45.854 45.100 0.095 0.000 1.002 109 G HN 0.850 nan 8.290 nan 0.000 0.551 110 K N 0.541 120.958 120.400 0.028 0.000 2.520 110 K HA 0.333 4.654 4.320 0.000 0.000 0.205 110 K C -0.460 175.922 176.600 -0.363 0.000 1.035 110 K CA 0.102 56.287 56.287 -0.170 0.000 1.188 110 K CB 0.094 32.449 32.500 -0.241 0.000 0.894 110 K HN 0.397 nan 8.250 nan 0.000 0.497 111 Y N -0.020 120.261 120.300 -0.031 0.000 2.524 111 Y HA 0.250 4.800 4.550 0.000 0.000 0.344 111 Y C -0.020 175.831 175.900 -0.082 0.000 1.012 111 Y CA -1.273 56.803 58.100 -0.039 0.000 1.068 111 Y CB 1.339 39.779 38.460 -0.033 0.000 1.249 111 Y HN -0.072 nan 8.280 nan 0.000 0.468 112 N N 0.819 119.554 118.700 0.059 0.000 2.498 112 N HA 0.690 5.430 4.740 0.000 0.000 0.287 112 N C -1.208 174.228 175.510 -0.122 0.000 1.097 112 N CA -0.493 52.480 53.050 -0.128 0.000 0.973 112 N CB 1.125 39.560 38.487 -0.086 0.000 1.153 112 N HN 0.678 nan 8.380 nan 0.000 0.472 113 A N 1.820 124.437 122.820 -0.339 0.000 2.386 113 A HA 0.662 4.982 4.320 0.000 0.000 0.311 113 A C -1.018 176.410 177.584 -0.260 0.000 1.068 113 A CA -0.591 51.333 52.037 -0.188 0.000 0.743 113 A CB 1.083 20.026 19.000 -0.094 0.000 1.258 113 A HN 0.689 nan 8.150 nan 0.000 0.429 114 M N 3.073 122.650 119.600 -0.038 0.000 2.253 114 M HA 0.563 5.043 4.480 0.000 0.000 0.314 114 M C -1.819 174.477 176.300 -0.006 0.000 1.019 114 M CA -0.554 54.776 55.300 0.049 0.000 0.932 114 M CB 1.605 34.338 32.600 0.222 0.000 1.606 114 M HN 0.401 nan 8.290 nan 0.000 0.430 115 V N 6.737 126.624 119.914 -0.044 0.000 2.370 115 V HA 0.567 4.687 4.120 0.000 0.000 0.279 115 V C -0.267 175.789 176.094 -0.065 0.000 1.029 115 V CA -0.606 61.599 62.300 -0.159 0.000 0.870 115 V CB 1.033 32.518 31.823 -0.563 0.000 0.984 115 V HN 0.876 nan 8.190 nan 0.000 0.451 116 L N 1.100 122.302 121.223 -0.036 0.000 2.341 116 L HA 0.758 5.099 4.340 0.000 0.000 0.254 116 L C -0.072 176.832 176.870 0.057 0.000 1.040 116 L CA -0.995 53.783 54.840 -0.103 0.000 0.837 116 L CB 1.933 43.877 42.059 -0.192 0.000 1.425 116 L HN 0.536 nan 8.230 nan 0.000 0.414 117 E N 1.058 121.249 120.200 -0.016 0.000 2.529 117 E HA 0.050 4.401 4.350 0.000 0.000 0.259 117 E C -0.938 175.695 176.600 0.055 0.000 0.966 117 E CA -0.404 56.071 56.400 0.125 0.000 0.937 117 E CB 0.920 30.633 29.700 0.021 0.000 0.923 117 E HN 0.529 nan 8.360 nan 0.000 0.468 118 L N 6.177 127.449 121.223 0.082 0.000 2.361 118 L HA 0.248 4.588 4.340 0.000 0.000 0.278 118 L C -0.876 175.981 176.870 -0.021 0.000 1.113 118 L CA 0.358 55.218 54.840 0.034 0.000 0.849 118 L CB 0.397 42.495 42.059 0.065 0.000 1.155 118 L HN 0.552 nan 8.230 nan 0.000 0.452 119 L N 3.711 124.895 121.223 -0.065 0.000 2.421 119 L HA 0.728 5.068 4.340 0.000 0.000 0.267 119 L C 1.000 177.818 176.870 -0.087 0.000 1.036 119 L CA -0.643 54.119 54.840 -0.131 0.000 0.829 119 L CB 1.090 43.028 42.059 -0.201 0.000 1.437 119 L HN 0.703 nan 8.230 nan 0.000 0.488 120 G N -0.708 108.035 108.800 -0.096 0.000 2.510 120 G HA2 0.471 4.432 3.960 0.000 0.000 0.280 120 G HA3 0.471 4.432 3.960 0.000 0.000 0.280 120 G C -2.633 172.214 174.900 -0.087 0.000 1.386 120 G CA -0.964 44.090 45.100 -0.077 0.000 1.047 120 G HN 0.308 nan 8.290 nan 0.000 0.527 121 P HA 0.171 nan 4.420 nan 0.000 0.270 121 P C 0.276 177.497 177.300 -0.132 0.000 1.223 121 P CA -0.347 62.681 63.100 -0.120 0.000 0.785 121 P CB 0.834 32.440 31.700 -0.156 0.000 0.923 122 S N 0.975 116.629 115.700 -0.077 0.000 2.614 122 S HA 0.193 4.663 4.470 0.000 0.000 0.265 122 S C 1.440 176.003 174.600 -0.062 0.000 1.303 122 S CA -0.572 57.609 58.200 -0.032 0.000 1.000 122 S CB -0.105 63.110 63.200 0.026 0.000 0.935 122 S HN 0.321 nan 8.310 nan 0.000 0.551 123 L N 0.146 121.389 121.223 0.032 0.000 2.131 123 L HA -0.092 4.248 4.340 0.000 0.000 0.210 123 L C 2.878 179.873 176.870 0.208 0.000 1.092 123 L CA 1.782 56.667 54.840 0.076 0.000 0.759 123 L CB -0.676 41.546 42.059 0.272 0.000 0.903 123 L HN 0.820 nan 8.230 nan 0.000 0.435 124 E N 0.555 120.891 120.200 0.227 0.000 2.072 124 E HA -0.216 4.134 4.350 0.000 0.000 0.191 124 E C 1.717 178.445 176.600 0.213 0.000 0.985 124 E CA 1.438 58.005 56.400 0.278 0.000 0.801 124 E CB -0.016 29.823 29.700 0.232 0.000 0.750 124 E HN 0.347 nan 8.360 nan 0.000 0.452 125 D N 0.045 120.506 120.400 0.101 0.000 2.104 125 D HA -0.168 4.473 4.640 0.000 0.000 0.194 125 D C 2.059 178.381 176.300 0.035 0.000 0.994 125 D CA 1.098 55.125 54.000 0.045 0.000 0.830 125 D CB -0.252 40.537 40.800 -0.018 0.000 0.959 125 D HN 0.276 nan 8.370 nan 0.000 0.452 126 L N -0.339 120.874 121.223 -0.017 0.000 2.093 126 L HA -0.115 4.225 4.340 0.000 0.000 0.208 126 L C 2.354 179.397 176.870 0.287 0.000 1.085 126 L CA 0.434 55.256 54.840 -0.030 0.000 0.755 126 L CB -0.328 41.389 42.059 -0.570 0.000 0.904 126 L HN -0.066 nan 8.230 nan 0.000 0.435 127 F N 1.389 121.383 119.950 0.073 0.000 2.102 127 F HA -0.253 4.275 4.527 0.001 0.000 0.298 127 F C 2.243 177.970 175.800 -0.122 0.000 1.105 127 F CA 1.672 59.508 58.000 -0.272 0.000 1.239 127 F CB -0.314 38.485 39.000 -0.334 0.000 0.991 127 F HN 0.119 nan 8.300 nan 0.000 0.474 128 D N 0.411 120.830 120.400 0.032 0.000 2.104 128 D HA -0.194 4.446 4.640 0.000 0.000 0.194 128 D C 2.507 178.775 176.300 -0.053 0.000 0.994 128 D CA 1.484 55.450 54.000 -0.058 0.000 0.830 128 D CB -0.598 40.216 40.800 0.024 0.000 0.959 128 D HN 0.316 nan 8.370 nan 0.000 0.452 129 L N 0.068 121.303 121.223 0.019 0.000 2.127 129 L HA -0.158 4.183 4.340 0.000 0.000 0.211 129 L C 1.766 178.668 176.870 0.054 0.000 1.089 129 L CA 0.664 55.530 54.840 0.043 0.000 0.757 129 L CB -0.090 42.014 42.059 0.075 0.000 0.899 129 L HN 0.096 nan 8.230 nan 0.000 0.434 130 C N 0.191 119.533 119.300 0.071 0.000 2.525 130 C HA 0.125 4.586 4.460 0.000 0.000 0.313 130 C C 0.504 175.430 174.990 -0.107 0.000 1.311 130 C CA -0.836 58.227 59.018 0.075 0.000 1.725 130 C CB -1.546 26.383 27.740 0.314 0.000 1.926 130 C HN 0.535 nan 8.230 nan 0.000 0.595 131 D N 1.083 121.378 120.400 -0.174 0.000 2.945 131 D HA -0.194 4.446 4.640 0.000 0.000 0.225 131 D C 0.526 176.573 176.300 -0.422 0.000 1.158 131 D CA 0.807 54.672 54.000 -0.224 0.000 0.805 131 D CB -1.119 39.605 40.800 -0.128 0.000 1.098 131 D HN 0.688 nan 8.370 nan 0.000 0.426 132 R N -2.057 117.957 120.500 -0.810 0.000 3.531 132 R HA -0.176 4.164 4.340 0.000 0.000 0.280 132 R C -0.495 175.086 176.300 -1.197 0.000 1.130 132 R CA 1.392 56.534 56.100 -1.597 0.000 0.757 132 R CB -2.377 27.375 30.300 -0.914 0.000 1.218 132 R HN 0.269 nan 8.270 nan 0.000 0.454 133 T N -0.210 113.900 114.554 -0.741 0.000 2.956 133 T HA 0.629 4.979 4.350 0.000 0.000 0.312 133 T C -1.005 173.713 174.700 0.030 0.000 1.151 133 T CA -0.550 61.446 62.100 -0.173 0.000 1.024 133 T CB 1.421 70.254 68.868 -0.058 0.000 1.140 133 T HN 0.056 nan 8.240 nan 0.000 0.473 134 F N 2.085 122.175 119.950 0.234 0.000 2.492 134 F HA 0.593 5.121 4.527 0.001 0.000 0.327 134 F C 1.188 177.007 175.800 0.032 0.000 1.079 134 F CA -1.483 56.576 58.000 0.099 0.000 0.967 134 F CB 1.469 40.490 39.000 0.035 0.000 1.169 134 F HN 0.620 nan 8.300 nan 0.000 0.472 135 S N 2.149 117.951 115.700 0.169 0.000 2.576 135 S HA 0.085 4.555 4.470 0.000 0.000 0.272 135 S C 1.128 175.725 174.600 -0.004 0.000 1.352 135 S CA -0.624 57.599 58.200 0.038 0.000 1.021 135 S CB 0.572 63.719 63.200 -0.088 0.000 0.887 135 S HN 0.687 nan 8.310 nan 0.000 0.542 136 L N 1.622 122.859 121.223 0.024 0.000 2.042 136 L HA -0.074 4.266 4.340 0.000 0.000 0.210 136 L C 2.548 179.339 176.870 -0.133 0.000 1.076 136 L CA 2.191 57.050 54.840 0.032 0.000 0.749 136 L CB -1.000 41.211 42.059 0.253 0.000 0.893 136 L HN 0.986 nan 8.230 nan 0.000 0.432 137 K N -1.496 118.634 120.400 -0.450 0.000 2.032 137 K HA -0.197 4.123 4.320 0.000 0.000 0.209 137 K C 1.935 178.303 176.600 -0.388 0.000 1.048 137 K CA 2.059 57.908 56.287 -0.729 0.000 0.927 137 K CB -0.294 31.441 32.500 -1.275 0.000 0.712 137 K HN 0.388 nan 8.250 nan 0.000 0.441 138 T N 0.653 114.986 114.554 -0.368 0.000 2.746 138 T HA -0.099 4.251 4.350 0.000 0.000 0.267 138 T C 1.824 176.363 174.700 -0.270 0.000 1.039 138 T CA 1.424 63.310 62.100 -0.356 0.000 1.142 138 T CB -0.088 68.495 68.868 -0.475 0.000 0.866 138 T HN 0.032 nan 8.240 nan 0.000 0.444 139 V N 1.547 121.347 119.914 -0.191 0.000 2.343 139 V HA -0.119 4.001 4.120 0.000 0.000 0.247 139 V C 2.451 178.335 176.094 -0.351 0.000 1.051 139 V CA 1.473 63.673 62.300 -0.165 0.000 1.036 139 V CB -0.655 31.123 31.823 -0.074 0.000 0.654 139 V HN 0.446 nan 8.190 nan 0.000 0.451 140 L N -1.257 119.782 121.223 -0.307 0.000 2.093 140 L HA -0.177 4.163 4.340 0.000 0.000 0.208 140 L C 2.549 179.243 176.870 -0.294 0.000 1.085 140 L CA 1.546 56.190 54.840 -0.327 0.000 0.755 140 L CB -0.467 41.597 42.059 0.008 0.000 0.904 140 L HN 0.306 nan 8.230 nan 0.000 0.435 141 M N -0.450 118.945 119.600 -0.341 0.000 2.117 141 M HA -0.226 4.254 4.480 0.000 0.000 0.262 141 M C 2.310 178.561 176.300 -0.082 0.000 1.065 141 M CA 1.878 56.887 55.300 -0.485 0.000 1.114 141 M CB -0.412 31.673 32.600 -0.859 0.000 1.361 141 M HN 0.204 nan 8.290 nan 0.000 0.408 142 I N 0.157 120.691 120.570 -0.060 0.000 2.179 142 I HA -0.261 3.910 4.170 0.000 0.000 0.242 142 I C 2.747 178.812 176.117 -0.087 0.000 1.088 142 I CA 1.352 62.654 61.300 0.003 0.000 1.357 142 I CB -0.596 37.409 38.000 0.009 0.000 1.051 142 I HN 0.249 nan 8.210 nan 0.000 0.409 143 A N 0.947 123.545 122.820 -0.369 0.000 1.902 143 A HA -0.170 4.150 4.320 0.000 0.000 0.217 143 A C 2.296 179.836 177.584 -0.074 0.000 1.181 143 A CA 1.515 53.205 52.037 -0.578 0.000 0.623 143 A CB -0.864 17.271 19.000 -1.442 0.000 0.818 143 A HN 0.378 nan 8.150 nan 0.000 0.443 144 I N -0.517 120.040 120.570 -0.021 0.000 2.208 144 I HA -0.343 3.827 4.170 0.000 0.000 0.245 144 I C 2.829 178.995 176.117 0.081 0.000 1.097 144 I CA 1.702 63.054 61.300 0.087 0.000 1.363 144 I CB -0.410 37.640 38.000 0.083 0.000 1.051 144 I HN 0.439 nan 8.210 nan 0.000 0.413 145 Q N 0.290 120.144 119.800 0.091 0.000 2.084 145 Q HA -0.161 4.180 4.340 0.000 0.000 0.202 145 Q C 2.362 178.402 176.000 0.067 0.000 0.978 145 Q CA 1.362 57.216 55.803 0.085 0.000 0.844 145 Q CB -0.105 28.717 28.738 0.139 0.000 0.898 145 Q HN 0.531 nan 8.270 nan 0.000 0.426 146 L N 0.108 121.372 121.223 0.069 0.000 2.217 146 L HA -0.114 4.226 4.340 0.000 0.000 0.211 146 L C 2.183 179.130 176.870 0.128 0.000 1.107 146 L CA 0.514 55.384 54.840 0.049 0.000 0.783 146 L CB -0.288 41.742 42.059 -0.049 0.000 0.919 146 L HN 0.262 nan 8.230 nan 0.000 0.442 147 I N -0.589 120.108 120.570 0.210 0.000 2.163 147 I HA -0.290 3.880 4.170 0.000 0.000 0.243 147 I C 2.595 178.798 176.117 0.144 0.000 1.085 147 I CA 1.251 62.707 61.300 0.259 0.000 1.347 147 I CB -0.244 37.946 38.000 0.317 0.000 1.044 147 I HN 0.151 nan 8.210 nan 0.000 0.408 148 S N 0.140 115.890 115.700 0.082 0.000 2.368 148 S HA -0.190 4.281 4.470 0.000 0.000 0.224 148 S C 2.057 176.659 174.600 0.004 0.000 1.029 148 S CA 1.167 59.377 58.200 0.016 0.000 0.988 148 S CB -0.264 62.941 63.200 0.008 0.000 0.838 148 S HN 0.265 nan 8.310 nan 0.000 0.462 149 R N 1.211 121.725 120.500 0.024 0.000 2.081 149 R HA 0.104 4.445 4.340 0.000 0.000 0.235 149 R C 2.217 178.528 176.300 0.018 0.000 1.131 149 R CA 1.388 57.511 56.100 0.038 0.000 0.960 149 R CB -0.412 29.919 30.300 0.053 0.000 0.856 149 R HN 0.264 nan 8.270 nan 0.000 0.436 150 M N 0.111 119.683 119.600 -0.047 0.000 2.175 150 M HA -0.090 4.390 4.480 0.000 0.000 0.264 150 M C 2.028 178.068 176.300 -0.433 0.000 1.063 150 M CA 1.470 56.634 55.300 -0.228 0.000 1.119 150 M CB -0.849 31.657 32.600 -0.157 0.000 1.377 150 M HN 0.282 nan 8.290 nan 0.000 0.415 151 E N -0.531 119.461 120.200 -0.348 0.000 2.085 151 E HA -0.271 4.079 4.350 0.000 0.000 0.194 151 E C 2.042 178.475 176.600 -0.278 0.000 0.994 151 E CA 1.495 57.510 56.400 -0.642 0.000 0.801 151 E CB -0.238 28.973 29.700 -0.816 0.000 0.743 151 E HN 0.472 nan 8.360 nan 0.000 0.453 152 Y N 0.705 120.881 120.300 -0.208 0.000 2.097 152 Y HA -0.267 4.284 4.550 0.000 0.000 0.282 152 Y C 2.145 178.018 175.900 -0.046 0.000 1.152 152 Y CA 1.822 59.861 58.100 -0.101 0.000 1.136 152 Y CB -0.407 38.013 38.460 -0.067 0.000 0.975 152 Y HN -0.087 nan 8.280 nan 0.000 0.498 153 V N 0.344 120.283 119.914 0.042 0.000 2.287 153 V HA -0.399 3.721 4.120 0.000 0.000 0.248 153 V C 2.143 178.304 176.094 0.111 0.000 1.053 153 V CA 2.562 64.900 62.300 0.063 0.000 1.027 153 V CB -0.976 30.942 31.823 0.159 0.000 0.646 153 V HN 0.570 nan 8.190 nan 0.000 0.447 154 H N 0.238 119.337 119.070 0.049 0.000 2.421 154 H HA -0.122 4.434 4.556 0.000 0.000 0.298 154 H C 2.479 177.884 175.328 0.130 0.000 1.087 154 H CA 1.234 57.367 56.048 0.142 0.000 1.330 154 H CB -0.002 29.821 29.762 0.102 0.000 1.388 154 H HN 0.600 nan 8.280 nan 0.000 0.526 155 S N 0.693 116.422 115.700 0.049 0.000 2.447 155 S HA -0.067 4.403 4.470 0.000 0.000 0.233 155 S C 1.542 176.066 174.600 -0.127 0.000 1.006 155 S CA 0.717 58.880 58.200 -0.062 0.000 0.957 155 S CB 0.099 63.190 63.200 -0.181 0.000 0.773 155 S HN 0.183 nan 8.310 nan 0.000 0.507 156 K N 1.440 121.739 120.400 -0.167 0.000 2.446 156 K HA 0.255 4.575 4.320 0.000 0.000 0.203 156 K C -0.119 176.432 176.600 -0.082 0.000 1.027 156 K CA -0.064 56.125 56.287 -0.164 0.000 1.166 156 K CB -0.442 31.918 32.500 -0.235 0.000 0.869 156 K HN 0.364 nan 8.250 nan 0.000 0.504 157 N N 0.258 118.928 118.700 -0.050 0.000 2.829 157 N HA -0.174 4.566 4.740 0.000 0.000 0.250 157 N C -0.814 174.639 175.510 -0.095 0.000 1.090 157 N CA 0.665 53.555 53.050 -0.268 0.000 0.781 157 N CB -1.646 36.648 38.487 -0.322 0.000 1.124 157 N HN 0.239 nan 8.380 nan 0.000 0.559 158 L N 0.754 122.107 121.223 0.216 0.000 2.342 158 L HA 0.664 5.004 4.340 0.000 0.000 0.271 158 L C 0.808 177.906 176.870 0.380 0.000 1.008 158 L CA -1.162 53.815 54.840 0.228 0.000 0.818 158 L CB 1.724 43.829 42.059 0.077 0.000 1.296 158 L HN 0.080 nan 8.230 nan 0.000 0.427 159 I N -1.809 118.892 120.570 0.218 0.000 2.607 159 I HA 0.310 4.481 4.170 0.000 0.000 0.305 159 I C -0.034 176.154 176.117 0.118 0.000 0.995 159 I CA -0.606 60.778 61.300 0.139 0.000 1.148 159 I CB 1.642 39.597 38.000 -0.073 0.000 1.323 159 I HN 0.579 nan 8.210 nan 0.000 0.461 160 Y N 3.990 124.308 120.300 0.030 0.000 2.239 160 Y HA 0.222 4.772 4.550 0.000 0.000 0.293 160 Y C 1.404 177.223 175.900 -0.135 0.000 1.126 160 Y CA 0.913 58.965 58.100 -0.079 0.000 1.128 160 Y CB 0.234 38.654 38.460 -0.066 0.000 1.066 160 Y HN 0.739 nan 8.280 nan 0.000 0.516 161 R N -0.135 120.239 120.500 -0.210 0.000 3.963 161 R HA -0.221 4.119 4.340 0.000 0.000 0.394 161 R C -0.684 175.380 176.300 -0.393 0.000 1.131 161 R CA 1.050 57.000 56.100 -0.250 0.000 1.059 161 R CB -2.254 27.924 30.300 -0.204 0.000 1.614 161 R HN 0.384 nan 8.270 nan 0.000 0.546 162 D N 0.261 120.231 120.400 -0.715 0.000 2.940 162 D HA 0.168 4.808 4.640 0.000 0.000 0.366 162 D C -0.550 175.630 176.300 -0.201 0.000 1.446 162 D CA -0.188 53.487 54.000 -0.541 0.000 0.780 162 D CB 0.808 41.188 40.800 -0.700 0.000 1.206 162 D HN -0.009 nan 8.370 nan 0.000 0.454 163 V N 2.433 122.394 119.914 0.080 0.000 2.540 163 V HA 0.211 4.332 4.120 0.000 0.000 0.297 163 V C 0.397 176.508 176.094 0.029 0.000 1.024 163 V CA 0.658 63.094 62.300 0.228 0.000 1.105 163 V CB 0.348 32.304 31.823 0.222 0.000 0.938 163 V HN 0.347 nan 8.190 nan 0.000 0.482 164 K N 4.602 124.969 120.400 -0.056 0.000 2.639 164 K HA 0.419 4.739 4.320 0.000 0.000 0.279 164 K C -2.881 173.651 176.600 -0.114 0.000 0.976 164 K CA -1.433 54.666 56.287 -0.313 0.000 0.861 164 K CB 1.561 34.029 32.500 -0.053 0.000 1.436 164 K HN 0.132 nan 8.250 nan 0.000 0.400 165 P HA -0.150 nan 4.420 nan 0.000 0.220 165 P C 0.369 177.776 177.300 0.178 0.000 1.148 165 P CA 1.272 64.488 63.100 0.192 0.000 0.803 165 P CB 0.153 32.000 31.700 0.245 0.000 0.782 166 E N -0.462 119.779 120.200 0.068 0.000 2.333 166 E HA -0.115 4.235 4.350 0.000 0.000 0.198 166 E C 1.159 177.738 176.600 -0.035 0.000 1.007 166 E CA 0.792 57.214 56.400 0.037 0.000 0.845 166 E CB -0.718 29.001 29.700 0.031 0.000 0.766 166 E HN 0.253 nan 8.360 nan 0.000 0.507 167 N N -0.537 118.064 118.700 -0.165 0.000 2.230 167 N HA 0.092 4.833 4.740 0.000 0.000 0.202 167 N C -1.009 174.146 175.510 -0.591 0.000 1.119 167 N CA 0.117 52.953 53.050 -0.357 0.000 0.851 167 N CB 0.427 38.660 38.487 -0.423 0.000 0.990 167 N HN 0.014 nan 8.380 nan 0.000 0.497 168 F N 0.596 120.574 119.950 0.047 0.000 2.460 168 F HA 0.474 5.001 4.527 -0.000 0.000 0.341 168 F C -0.323 175.500 175.800 0.039 0.000 1.130 168 F CA -0.886 57.149 58.000 0.057 0.000 0.962 168 F CB 1.246 40.292 39.000 0.078 0.000 1.171 168 F HN -0.300 nan 8.300 nan 0.000 0.436 169 L N 4.431 125.772 121.223 0.196 0.000 2.362 169 L HA 0.586 4.926 4.340 0.000 0.000 0.271 169 L C 0.102 177.041 176.870 0.116 0.000 1.002 169 L CA -0.936 53.950 54.840 0.076 0.000 0.818 169 L CB 1.794 43.861 42.059 0.014 0.000 1.298 169 L HN 0.521 nan 8.230 nan 0.000 0.420 170 I N -0.931 119.641 120.570 0.004 0.000 3.138 170 I HA 0.657 4.827 4.170 0.000 0.000 0.288 170 I C 0.917 177.050 176.117 0.026 0.000 1.148 170 I CA -0.249 61.095 61.300 0.073 0.000 1.315 170 I CB 0.475 38.458 38.000 -0.030 0.000 1.426 170 I HN 0.585 nan 8.210 nan 0.000 0.615 171 G N 2.399 111.257 108.800 0.097 0.000 2.588 171 G HA2 0.428 4.388 3.960 0.000 0.000 0.278 171 G HA3 0.428 4.388 3.960 0.000 0.000 0.278 171 G C -0.359 174.534 174.900 -0.012 0.000 1.307 171 G CA -0.983 44.098 45.100 -0.032 0.000 1.016 171 G HN 0.729 nan 8.290 nan 0.000 0.503 172 R N 0.096 120.589 120.500 -0.012 0.000 2.474 172 R HA 0.283 4.623 4.340 0.000 0.000 0.295 172 R C -1.614 174.706 176.300 0.033 0.000 0.980 172 R CA -1.608 54.497 56.100 0.009 0.000 0.934 172 R CB 1.826 32.132 30.300 0.010 0.000 1.101 172 R HN 0.222 nan 8.270 nan 0.000 0.469 173 P HA -0.197 nan 4.420 nan 0.000 0.216 173 P C 1.231 178.555 177.300 0.040 0.000 1.153 173 P CA 1.481 64.605 63.100 0.040 0.000 0.858 173 P CB 0.056 31.779 31.700 0.038 0.000 0.789 174 G N -0.441 108.385 108.800 0.042 0.000 2.462 174 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 174 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 174 G C 1.319 176.249 174.900 0.050 0.000 1.121 174 G CA 0.675 45.803 45.100 0.048 0.000 0.758 174 G HN 0.287 nan 8.290 nan 0.000 0.559 175 N N 0.071 118.802 118.700 0.053 0.000 2.235 175 N HA 0.182 4.922 4.740 0.000 0.000 0.209 175 N C 1.331 176.873 175.510 0.054 0.000 1.122 175 N CA 0.921 54.007 53.050 0.059 0.000 0.845 175 N CB 0.446 38.977 38.487 0.072 0.000 1.004 175 N HN 0.499 nan 8.380 nan 0.000 0.499 176 K N 0.073 120.498 120.400 0.043 0.000 3.130 176 K HA -0.192 4.128 4.320 0.000 0.000 0.282 176 K C 0.894 177.509 176.600 0.026 0.000 1.145 176 K CA 1.881 58.185 56.287 0.029 0.000 0.831 176 K CB -3.075 29.440 32.500 0.024 0.000 1.226 176 K HN 0.555 nan 8.250 nan 0.000 0.478 177 T N -2.607 111.981 114.554 0.058 0.000 3.200 177 T HA 0.201 4.551 4.350 0.000 0.000 0.284 177 T C 1.551 176.326 174.700 0.125 0.000 1.009 177 T CA 0.565 62.723 62.100 0.095 0.000 0.907 177 T CB 0.719 69.708 68.868 0.202 0.000 1.120 177 T HN 0.684 nan 8.240 nan 0.000 0.534 178 Q N 2.042 121.887 119.800 0.075 0.000 2.297 178 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 178 Q C 1.805 177.888 176.000 0.140 0.000 0.981 178 Q CA 1.545 57.407 55.803 0.098 0.000 0.876 178 Q CB -0.405 28.385 28.738 0.087 0.000 0.921 178 Q HN 0.779 nan 8.270 nan 0.000 0.446 179 Q N 0.490 120.312 119.800 0.035 0.000 2.389 179 Q HA 0.097 4.437 4.340 0.000 0.000 0.204 179 Q C 0.205 176.269 176.000 0.107 0.000 0.944 179 Q CA 0.242 56.040 55.803 -0.008 0.000 0.908 179 Q CB -0.024 28.279 28.738 -0.725 0.000 1.002 179 Q HN 0.184 nan 8.270 nan 0.000 0.493 180 V N 3.283 123.252 119.914 0.092 0.000 2.465 180 V HA 0.168 4.288 4.120 0.000 0.000 0.279 180 V C 0.321 176.513 176.094 0.162 0.000 1.045 180 V CA -0.716 61.638 62.300 0.089 0.000 0.938 180 V CB 1.272 33.039 31.823 -0.093 0.000 0.986 180 V HN 0.194 nan 8.190 nan 0.000 0.467 181 I N 5.070 125.739 120.570 0.165 0.000 2.379 181 I HA 0.292 4.462 4.170 0.000 0.000 0.290 181 I C 0.286 176.473 176.117 0.117 0.000 1.063 181 I CA 0.025 61.436 61.300 0.184 0.000 1.351 181 I CB -0.176 37.922 38.000 0.163 0.000 1.410 181 I HN 0.630 nan 8.210 nan 0.000 0.505 182 H N 5.526 124.691 119.070 0.158 0.000 2.496 182 H HA 0.578 5.135 4.556 0.000 0.000 0.342 182 H C -0.159 175.311 175.328 0.236 0.000 1.170 182 H CA -0.588 55.557 56.048 0.162 0.000 1.274 182 H CB 2.185 32.017 29.762 0.117 0.000 1.538 182 H HN 0.567 nan 8.280 nan 0.000 0.542 183 I N 3.195 123.959 120.570 0.323 0.000 2.433 183 I HA 0.402 4.573 4.170 0.000 0.000 0.292 183 I C -0.847 175.386 176.117 0.192 0.000 1.001 183 I CA -0.676 60.710 61.300 0.144 0.000 1.119 183 I CB 0.523 38.561 38.000 0.063 0.000 1.289 183 I HN 0.630 nan 8.210 nan 0.000 0.438 184 I N 3.588 124.163 120.570 0.010 0.000 3.206 184 I HA 0.632 4.802 4.170 0.000 0.000 0.313 184 I C -1.062 175.050 176.117 -0.007 0.000 1.103 184 I CA -0.650 60.756 61.300 0.176 0.000 0.985 184 I CB 1.914 40.011 38.000 0.162 0.000 1.240 184 I HN 0.634 nan 8.210 nan 0.000 0.464 185 D N 1.561 122.057 120.400 0.159 0.000 3.585 185 D HA -0.193 4.447 4.640 0.000 0.000 0.251 185 D C -0.789 175.421 176.300 -0.149 0.000 1.065 185 D CA 0.651 54.681 54.000 0.049 0.000 1.048 185 D CB -0.886 39.897 40.800 -0.029 0.000 0.952 185 D HN 0.604 nan 8.370 nan 0.000 0.421 186 F N 0.575 120.534 119.950 0.015 0.000 2.639 186 F HA 0.410 4.937 4.527 0.001 0.000 0.300 186 F C 2.164 177.957 175.800 -0.012 0.000 1.109 186 F CA 0.379 58.335 58.000 -0.073 0.000 1.335 186 F CB 0.190 39.038 39.000 -0.253 0.000 1.014 186 F HN 0.380 nan 8.300 nan 0.000 0.537 187 A N -0.151 122.738 122.820 0.115 0.000 2.019 187 A HA -0.084 4.237 4.320 0.000 0.000 0.219 187 A C 1.901 179.534 177.584 0.082 0.000 1.164 187 A CA 1.291 53.417 52.037 0.150 0.000 0.644 187 A CB -0.516 18.544 19.000 0.100 0.000 0.805 187 A HN 0.454 nan 8.150 nan 0.000 0.449 188 L N -0.688 120.479 121.223 -0.094 0.000 2.628 188 L HA 0.265 4.605 4.340 0.000 0.000 0.229 188 L C 1.254 177.985 176.870 -0.232 0.000 1.137 188 L CA -0.238 54.512 54.840 -0.149 0.000 0.909 188 L CB -0.219 41.707 42.059 -0.222 0.000 1.137 188 L HN 0.388 nan 8.230 nan 0.000 0.470 189 A N 0.909 123.518 122.820 -0.351 0.000 2.366 189 A HA 0.372 4.693 4.320 0.000 0.000 0.250 189 A C 0.080 177.342 177.584 -0.537 0.000 1.099 189 A CA 0.152 51.853 52.037 -0.561 0.000 0.794 189 A CB 0.566 19.045 19.000 -0.867 0.000 1.056 189 A HN 0.223 nan 8.150 nan 0.000 0.499 190 K N -0.091 120.084 120.400 -0.375 0.000 2.542 190 K HA 0.310 4.630 4.320 0.000 0.000 0.259 190 K C -1.122 175.469 176.600 -0.015 0.000 0.932 190 K CA -0.407 55.820 56.287 -0.099 0.000 0.820 190 K CB 1.642 34.132 32.500 -0.017 0.000 1.345 190 K HN 0.773 nan 8.250 nan 0.000 0.432 191 E N 3.213 123.467 120.200 0.090 0.000 2.217 191 E HA 0.018 4.368 4.350 0.000 0.000 0.279 191 E C -0.149 176.442 176.600 -0.016 0.000 1.068 191 E CA -0.162 56.261 56.400 0.038 0.000 0.882 191 E CB 0.340 30.072 29.700 0.054 0.000 1.039 191 E HN 0.574 nan 8.360 nan 0.000 0.418 192 Y N 4.289 124.507 120.300 -0.138 0.000 2.462 192 Y HA 0.351 4.902 4.550 0.000 0.000 0.261 192 Y C -0.158 175.549 175.900 -0.322 0.000 1.146 192 Y CA -0.556 57.376 58.100 -0.280 0.000 1.283 192 Y CB 0.540 38.747 38.460 -0.422 0.000 1.090 192 Y HN 0.206 nan 8.280 nan 0.000 0.526 193 I N 3.032 123.206 120.570 -0.659 0.000 2.355 193 I HA 0.132 4.303 4.170 0.000 0.000 0.288 193 I C -0.395 175.598 176.117 -0.208 0.000 0.999 193 I CA -1.179 59.870 61.300 -0.418 0.000 1.163 193 I CB 0.969 38.687 38.000 -0.470 0.000 1.316 193 I HN 0.248 nan 8.210 nan 0.000 0.454 194 D N 9.383 129.725 120.400 -0.097 0.000 2.401 194 D HA 0.079 4.719 4.640 0.000 0.000 0.254 194 D C -1.541 174.728 176.300 -0.052 0.000 1.192 194 D CA -1.151 52.820 54.000 -0.048 0.000 0.885 194 D CB 2.083 42.882 40.800 -0.002 0.000 1.147 194 D HN 0.250 nan 8.370 nan 0.000 0.478 195 P HA -0.163 nan 4.420 nan 0.000 0.218 195 P C 1.118 178.397 177.300 -0.034 0.000 1.149 195 P CA 1.045 64.115 63.100 -0.050 0.000 0.817 195 P CB 0.213 31.886 31.700 -0.045 0.000 0.785 196 E N 0.362 120.548 120.200 -0.023 0.000 2.060 196 E HA -0.097 4.253 4.350 0.000 0.000 0.189 196 E C 1.764 178.357 176.600 -0.011 0.000 0.974 196 E CA 2.002 58.393 56.400 -0.015 0.000 0.808 196 E CB -1.643 28.051 29.700 -0.009 0.000 0.768 196 E HN 0.277 nan 8.360 nan 0.000 0.453 197 T N -2.407 112.144 114.554 -0.006 0.000 3.043 197 T HA 0.155 4.505 4.350 0.000 0.000 0.263 197 T C 1.559 176.258 174.700 -0.001 0.000 1.094 197 T CA 2.055 64.156 62.100 0.002 0.000 1.127 197 T CB -0.332 68.545 68.868 0.015 0.000 0.905 197 T HN 0.491 nan 8.240 nan 0.000 0.490 198 K N 0.196 120.588 120.400 -0.014 0.000 3.281 198 K HA -0.198 4.122 4.320 0.000 0.000 0.295 198 K C 0.148 176.748 176.600 0.001 0.000 1.233 198 K CA 1.798 58.071 56.287 -0.023 0.000 0.866 198 K CB -2.852 29.637 32.500 -0.019 0.000 1.265 198 K HN 0.755 nan 8.250 nan 0.000 0.482 199 K N 0.605 121.020 120.400 0.025 0.000 2.130 199 K HA 0.349 4.669 4.320 0.000 0.000 0.268 199 K C 0.157 176.832 176.600 0.124 0.000 0.983 199 K CA -0.929 55.407 56.287 0.082 0.000 0.893 199 K CB 0.803 33.357 32.500 0.090 0.000 1.066 199 K HN 0.474 nan 8.250 nan 0.000 0.450 200 H N 3.775 122.913 119.070 0.113 0.000 3.038 200 H HA -0.038 4.518 4.556 0.000 0.000 0.338 200 H C 0.203 175.681 175.328 0.250 0.000 1.041 200 H CA 0.232 56.401 56.048 0.201 0.000 1.394 200 H CB 0.378 30.351 29.762 0.351 0.000 1.357 200 H HN 0.532 nan 8.280 nan 0.000 0.600 201 I N 3.719 124.419 120.570 0.215 0.000 2.872 201 I HA 0.126 4.296 4.170 0.000 0.000 0.291 201 I C -2.219 174.251 176.117 0.589 0.000 1.216 201 I CA -1.594 59.884 61.300 0.297 0.000 1.424 201 I CB 0.246 38.346 38.000 0.167 0.000 1.351 201 I HN 0.368 nan 8.210 nan 0.000 0.592 202 P HA 0.025 nan 4.420 nan 0.000 0.274 202 P C -1.114 176.335 177.300 0.250 0.000 1.237 202 P CA -0.011 63.345 63.100 0.426 0.000 0.793 202 P CB 0.461 32.301 31.700 0.234 0.000 0.977 203 Y N 3.129 123.372 120.300 -0.096 0.000 2.425 203 Y HA 0.220 4.770 4.550 0.000 0.000 0.331 203 Y C 0.894 176.585 175.900 -0.348 0.000 1.157 203 Y CA 0.507 58.155 58.100 -0.754 0.000 1.372 203 Y CB 0.502 38.506 38.460 -0.760 0.000 1.253 203 Y HN 0.482 nan 8.280 nan 0.000 0.536 204 R N 3.081 122.909 120.500 -1.120 0.000 2.747 204 R HA 0.618 4.958 4.340 0.000 0.000 0.272 204 R C -1.462 174.260 176.300 -0.963 0.000 1.032 204 R CA -1.109 54.506 56.100 -0.809 0.000 0.896 204 R CB 1.607 31.715 30.300 -0.320 0.000 1.253 204 R HN 0.607 nan 8.270 nan 0.000 0.461 205 E N -0.482 119.317 120.200 -0.668 0.000 2.476 205 E HA 0.342 4.692 4.350 0.000 0.000 0.246 205 E C -0.839 175.427 176.600 -0.556 0.000 0.872 205 E CA -1.069 54.912 56.400 -0.699 0.000 0.867 205 E CB 0.865 30.071 29.700 -0.824 0.000 1.533 205 E HN 0.785 nan 8.360 nan 0.000 0.399 206 H N -0.887 118.099 119.070 -0.139 0.000 2.862 206 H HA -0.114 4.442 4.556 0.000 0.000 0.290 206 H C -0.687 174.576 175.328 -0.109 0.000 1.211 206 H CA 0.543 56.529 56.048 -0.104 0.000 1.140 206 H CB -1.650 28.062 29.762 -0.083 0.000 1.341 206 H HN 0.168 nan 8.280 nan 0.000 0.392 207 K N 2.006 122.356 120.400 -0.083 0.000 2.218 207 K HA 0.253 4.573 4.320 0.000 0.000 0.276 207 K C 0.948 177.492 176.600 -0.094 0.000 1.022 207 K CA 0.064 56.299 56.287 -0.087 0.000 0.946 207 K CB 1.306 33.731 32.500 -0.125 0.000 1.000 207 K HN 0.399 nan 8.250 nan 0.000 0.468 208 S N 2.665 118.315 115.700 -0.082 0.000 2.560 208 S HA 0.117 4.587 4.470 0.000 0.000 0.284 208 S C 0.493 174.991 174.600 -0.170 0.000 1.327 208 S CA -0.656 57.480 58.200 -0.107 0.000 1.055 208 S CB 0.113 63.271 63.200 -0.069 0.000 0.868 208 S HN 0.408 nan 8.310 nan 0.000 0.506 209 L N 3.132 124.189 121.223 -0.277 0.000 2.410 209 L HA 0.229 4.569 4.340 0.000 0.000 0.273 209 L C 0.683 177.384 176.870 -0.281 0.000 1.144 209 L CA -0.131 54.469 54.840 -0.399 0.000 0.863 209 L CB 0.244 41.795 42.059 -0.846 0.000 1.140 209 L HN 0.716 nan 8.230 nan 0.000 0.463 210 T N 2.601 117.025 114.554 -0.217 0.000 2.794 210 T HA 0.663 5.013 4.350 0.000 0.000 0.280 210 T C 0.281 174.899 174.700 -0.135 0.000 0.987 210 T CA 0.238 62.249 62.100 -0.147 0.000 0.993 210 T CB 1.569 70.361 68.868 -0.127 0.000 0.939 210 T HN 0.991 nan 8.240 nan 0.000 0.449 211 G N 2.439 111.187 108.800 -0.086 0.000 2.592 211 G HA2 -0.096 3.865 3.960 0.000 0.000 0.684 211 G HA3 -0.096 3.865 3.960 0.000 0.000 0.684 211 G C -0.397 174.520 174.900 0.029 0.000 1.291 211 G CA -1.051 44.018 45.100 -0.051 0.000 0.891 211 G HN 0.739 nan 8.290 nan 0.000 0.544 212 T N 1.303 115.895 114.554 0.063 0.000 2.794 212 T HA 0.515 4.865 4.350 0.000 0.000 0.296 212 T C 1.844 176.585 174.700 0.068 0.000 0.949 212 T CA 1.049 63.202 62.100 0.089 0.000 1.101 212 T CB 1.283 70.232 68.868 0.134 0.000 0.905 212 T HN 1.722 nan 8.240 nan 0.000 0.516 213 A N 4.217 127.083 122.820 0.076 0.000 1.986 213 A HA -0.160 4.160 4.320 0.000 0.000 0.220 213 A C 2.303 179.891 177.584 0.006 0.000 1.171 213 A CA 1.583 53.676 52.037 0.093 0.000 0.640 213 A CB -0.468 18.562 19.000 0.050 0.000 0.811 213 A HN 0.841 nan 8.150 nan 0.000 0.451 214 R N -1.940 118.465 120.500 -0.158 0.000 2.105 214 R HA -0.180 4.160 4.340 0.000 0.000 0.239 214 R C 1.277 177.383 176.300 -0.322 0.000 1.135 214 R CA 2.048 57.953 56.100 -0.325 0.000 0.967 214 R CB -0.227 29.563 30.300 -0.850 0.000 0.861 214 R HN 0.666 nan 8.270 nan 0.000 0.442 215 Y N -0.343 120.036 120.300 0.130 0.000 2.442 215 Y HA 0.179 4.729 4.550 0.000 0.000 0.250 215 Y C 0.803 176.864 175.900 0.269 0.000 1.113 215 Y CA -0.475 57.736 58.100 0.185 0.000 1.273 215 Y CB -0.061 38.432 38.460 0.056 0.000 1.138 215 Y HN 0.039 nan 8.280 nan 0.000 0.522 216 M N 0.809 120.537 119.600 0.214 0.000 2.250 216 M HA 0.220 4.700 4.480 0.000 0.000 0.325 216 M C 0.710 177.140 176.300 0.217 0.000 1.084 216 M CA -0.135 55.237 55.300 0.120 0.000 1.161 216 M CB 0.494 33.034 32.600 -0.100 0.000 1.481 216 M HN 0.185 nan 8.290 nan 0.000 0.449 217 S N 2.314 118.094 115.700 0.134 0.000 2.584 217 S HA 0.191 4.661 4.470 0.000 0.000 0.270 217 S C 0.944 175.652 174.600 0.180 0.000 1.346 217 S CA -0.633 57.653 58.200 0.144 0.000 1.018 217 S CB 0.468 63.691 63.200 0.038 0.000 0.899 217 S HN 0.799 nan 8.310 nan 0.000 0.542 218 I N 1.353 122.019 120.570 0.159 0.000 2.208 218 I HA -0.218 3.952 4.170 0.000 0.000 0.245 218 I C 2.195 178.363 176.117 0.085 0.000 1.097 218 I CA 1.293 62.655 61.300 0.103 0.000 1.363 218 I CB -0.565 37.451 38.000 0.027 0.000 1.051 218 I HN 0.657 nan 8.210 nan 0.000 0.413 219 N N 0.266 118.995 118.700 0.049 0.000 2.309 219 N HA -0.119 4.621 4.740 0.000 0.000 0.182 219 N C 1.799 177.309 175.510 -0.001 0.000 1.018 219 N CA 1.488 54.554 53.050 0.028 0.000 0.876 219 N CB -0.417 38.092 38.487 0.037 0.000 0.972 219 N HN 0.337 nan 8.380 nan 0.000 0.434 220 T N 0.537 115.078 114.554 -0.021 0.000 2.708 220 T HA -0.119 4.231 4.350 0.000 0.000 0.266 220 T C 1.573 176.181 174.700 -0.153 0.000 1.037 220 T CA 0.980 63.016 62.100 -0.107 0.000 1.146 220 T CB -0.343 68.435 68.868 -0.150 0.000 0.865 220 T HN 0.374 nan 8.240 nan 0.000 0.435 221 H N 0.861 119.870 119.070 -0.102 0.000 2.426 221 H HA 0.017 4.573 4.556 0.000 0.000 0.298 221 H C 1.974 177.239 175.328 -0.105 0.000 1.107 221 H CA 1.027 57.007 56.048 -0.113 0.000 1.298 221 H CB -0.298 29.409 29.762 -0.093 0.000 1.377 221 H HN 0.317 nan 8.280 nan 0.000 0.519 222 L N -0.358 120.884 121.223 0.031 0.000 2.610 222 L HA 0.061 4.401 4.340 0.000 0.000 0.232 222 L C 1.543 178.370 176.870 -0.072 0.000 1.149 222 L CA 0.535 55.366 54.840 -0.014 0.000 0.872 222 L CB 0.086 42.140 42.059 -0.009 0.000 0.992 222 L HN 0.365 nan 8.230 nan 0.000 0.447 223 G N 0.267 109.003 108.800 -0.107 0.000 2.143 223 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 223 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 223 G C 0.238 175.019 174.900 -0.198 0.000 0.981 223 G CA -0.122 44.889 45.100 -0.149 0.000 0.665 223 G HN 0.379 nan 8.290 nan 0.000 0.528 224 K N 0.344 120.640 120.400 -0.174 0.000 2.237 224 K HA 0.394 4.715 4.320 0.000 0.000 0.270 224 K C 0.532 177.008 176.600 -0.207 0.000 1.015 224 K CA -0.554 55.588 56.287 -0.242 0.000 0.949 224 K CB 0.797 33.241 32.500 -0.093 0.000 0.976 224 K HN 0.246 nan 8.250 nan 0.000 0.472 225 E N 2.418 122.430 120.200 -0.313 0.000 2.529 225 E HA -0.130 4.220 4.350 0.000 0.000 0.259 225 E C -0.690 175.981 176.600 0.119 0.000 0.966 225 E CA 0.714 57.047 56.400 -0.112 0.000 0.937 225 E CB 0.394 30.004 29.700 -0.149 0.000 0.923 225 E HN 0.212 nan 8.360 nan 0.000 0.468 226 Q N 2.197 122.041 119.800 0.074 0.000 2.340 226 Q HA 0.374 4.714 4.340 0.000 0.000 0.249 226 Q C -0.295 175.729 176.000 0.040 0.000 0.957 226 Q CA -0.109 55.729 55.803 0.058 0.000 0.882 226 Q CB 1.343 30.066 28.738 -0.024 0.000 1.235 226 Q HN 0.742 nan 8.270 nan 0.000 0.439 227 S N 0.541 116.184 115.700 -0.094 0.000 2.903 227 S HA 0.398 4.868 4.470 0.000 0.000 0.314 227 S C 0.472 174.854 174.600 -0.364 0.000 1.177 227 S CA -0.946 57.048 58.200 -0.344 0.000 0.859 227 S CB 1.023 63.799 63.200 -0.707 0.000 1.265 227 S HN 0.658 nan 8.310 nan 0.000 0.584 228 R N 1.019 121.179 120.500 -0.565 0.000 2.105 228 R HA -0.106 4.234 4.340 0.000 0.000 0.239 228 R C 2.604 178.782 176.300 -0.203 0.000 1.135 228 R CA 1.914 57.643 56.100 -0.618 0.000 0.967 228 R CB -0.550 29.281 30.300 -0.781 0.000 0.861 228 R HN 0.757 nan 8.270 nan 0.000 0.442 229 R N 0.833 121.213 120.500 -0.199 0.000 2.105 229 R HA -0.142 4.198 4.340 0.000 0.000 0.239 229 R C 1.118 177.385 176.300 -0.055 0.000 1.135 229 R CA 1.954 57.981 56.100 -0.122 0.000 0.967 229 R CB -0.541 29.669 30.300 -0.149 0.000 0.861 229 R HN 0.218 nan 8.270 nan 0.000 0.442 230 D N 0.993 121.364 120.400 -0.049 0.000 2.178 230 D HA -0.115 4.525 4.640 0.000 0.000 0.202 230 D C 1.200 177.519 176.300 0.032 0.000 0.974 230 D CA 1.112 55.105 54.000 -0.013 0.000 0.841 230 D CB -0.194 40.597 40.800 -0.015 0.000 0.953 230 D HN 0.305 nan 8.370 nan 0.000 0.478 231 D N 0.805 121.255 120.400 0.084 0.000 2.117 231 D HA -0.073 4.567 4.640 0.000 0.000 0.197 231 D C 2.415 178.803 176.300 0.148 0.000 0.987 231 D CA 0.425 54.527 54.000 0.169 0.000 0.829 231 D CB -0.229 40.761 40.800 0.316 0.000 0.961 231 D HN 0.245 nan 8.370 nan 0.000 0.460 232 L N 0.586 121.901 121.223 0.154 0.000 2.093 232 L HA -0.094 4.246 4.340 0.000 0.000 0.208 232 L C 2.460 179.413 176.870 0.137 0.000 1.085 232 L CA 0.889 55.836 54.840 0.178 0.000 0.755 232 L CB -0.332 41.809 42.059 0.137 0.000 0.904 232 L HN 0.025 nan 8.230 nan 0.000 0.435 233 E N 0.664 120.875 120.200 0.019 0.000 2.077 233 E HA -0.233 4.118 4.350 0.000 0.000 0.193 233 E C 2.254 178.723 176.600 -0.217 0.000 0.989 233 E CA 1.183 57.529 56.400 -0.091 0.000 0.800 233 E CB 0.024 29.643 29.700 -0.135 0.000 0.746 233 E HN 0.434 nan 8.360 nan 0.000 0.452 234 A N 1.110 123.884 122.820 -0.077 0.000 1.933 234 A HA -0.163 4.157 4.320 0.000 0.000 0.218 234 A C 2.202 179.731 177.584 -0.092 0.000 1.175 234 A CA 1.115 53.160 52.037 0.015 0.000 0.628 234 A CB -0.678 18.384 19.000 0.104 0.000 0.814 234 A HN 0.318 nan 8.150 nan 0.000 0.444 235 L N -0.747 120.367 121.223 -0.182 0.000 2.012 235 L HA -0.181 4.159 4.340 0.000 0.000 0.210 235 L C 2.866 179.084 176.870 -1.087 0.000 1.073 235 L CA 1.249 55.727 54.840 -0.603 0.000 0.748 235 L CB -0.907 40.898 42.059 -0.423 0.000 0.891 235 L HN 0.507 nan 8.230 nan 0.000 0.431 236 G N -1.279 107.245 108.800 -0.459 0.000 2.446 236 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 236 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 236 G C 1.232 176.107 174.900 -0.042 0.000 1.168 236 G CA 0.963 45.943 45.100 -0.200 0.000 0.771 236 G HN 0.480 nan 8.290 nan 0.000 0.551 237 H N -0.860 118.237 119.070 0.045 0.000 2.352 237 H HA -0.033 4.523 4.556 0.001 0.000 0.299 237 H C 2.508 177.888 175.328 0.088 0.000 1.097 237 H CA 1.366 57.526 56.048 0.187 0.000 1.311 237 H CB -0.063 29.898 29.762 0.332 0.000 1.377 237 H HN 0.321 nan 8.280 nan 0.000 0.504 238 M N 0.374 119.955 119.600 -0.032 0.000 2.117 238 M HA -0.179 4.301 4.480 0.000 0.000 0.262 238 M C 1.277 177.334 176.300 -0.406 0.000 1.065 238 M CA 1.513 56.582 55.300 -0.384 0.000 1.114 238 M CB 0.016 32.188 32.600 -0.713 0.000 1.361 238 M HN 0.132 nan 8.290 nan 0.000 0.408 239 F N 0.344 120.174 119.950 -0.199 0.000 2.126 239 F HA -0.246 4.281 4.527 0.000 0.000 0.299 239 F C 2.284 178.035 175.800 -0.080 0.000 1.096 239 F CA 1.168 59.099 58.000 -0.115 0.000 1.255 239 F CB -1.280 37.626 39.000 -0.157 0.000 0.997 239 F HN 0.205 nan 8.300 nan 0.000 0.479 240 M N -1.274 118.410 119.600 0.141 0.000 2.175 240 M HA -0.192 4.289 4.480 0.000 0.000 0.264 240 M C 2.216 178.561 176.300 0.075 0.000 1.063 240 M CA 1.141 56.488 55.300 0.079 0.000 1.119 240 M CB -1.667 31.020 32.600 0.146 0.000 1.377 240 M HN 0.286 nan 8.290 nan 0.000 0.415 241 Y N 0.972 121.228 120.300 -0.074 0.000 2.114 241 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 241 Y C 1.971 177.855 175.900 -0.026 0.000 1.165 241 Y CA 1.817 59.856 58.100 -0.102 0.000 1.148 241 Y CB -0.548 37.831 38.460 -0.136 0.000 0.972 241 Y HN 0.036 nan 8.280 nan 0.000 0.504 242 F N -0.060 119.806 119.950 -0.140 0.000 2.134 242 F HA -0.190 4.336 4.527 -0.000 0.000 0.299 242 F C 2.280 178.078 175.800 -0.002 0.000 1.097 242 F CA 1.216 59.061 58.000 -0.259 0.000 1.264 242 F CB -1.219 37.795 39.000 0.022 0.000 1.001 242 F HN 0.104 nan 8.300 nan 0.000 0.479 243 L N -0.703 120.600 121.223 0.133 0.000 2.072 243 L HA -0.143 4.197 4.340 0.000 0.000 0.205 243 L C 2.470 179.374 176.870 0.057 0.000 1.079 243 L CA 1.288 56.111 54.840 -0.029 0.000 0.752 243 L CB -0.463 41.284 42.059 -0.520 0.000 0.906 243 L HN -0.006 nan 8.230 nan 0.000 0.436 244 R N -0.670 119.860 120.500 0.051 0.000 2.161 244 R HA 0.071 4.411 4.340 0.000 0.000 0.213 244 R C 1.592 177.920 176.300 0.046 0.000 1.055 244 R CA 0.775 56.920 56.100 0.076 0.000 0.996 244 R CB -0.004 30.324 30.300 0.046 0.000 0.901 244 R HN 0.471 nan 8.270 nan 0.000 0.456 245 G N 0.248 109.074 108.800 0.044 0.000 2.234 245 G HA2 -0.303 3.657 3.960 0.000 0.000 0.235 245 G HA3 -0.303 3.657 3.960 0.000 0.000 0.235 245 G C 0.133 175.009 174.900 -0.040 0.000 0.997 245 G CA 0.230 45.339 45.100 0.014 0.000 0.623 245 G HN 0.548 nan 8.290 nan 0.000 0.514 246 S N -1.347 114.337 115.700 -0.026 0.000 2.636 246 S HA 0.763 5.233 4.470 0.000 0.000 0.266 246 S C -1.107 173.466 174.600 -0.046 0.000 1.147 246 S CA -0.811 57.410 58.200 0.035 0.000 0.815 246 S CB 1.969 65.168 63.200 -0.001 0.000 1.119 246 S HN 0.896 nan 8.310 nan 0.000 0.470 247 L N 1.280 122.389 121.223 -0.190 0.000 2.342 247 L HA 0.581 4.921 4.340 0.000 0.000 0.271 247 L C -1.692 174.746 176.870 -0.720 0.000 1.008 247 L CA -2.547 51.904 54.840 -0.648 0.000 0.818 247 L CB 2.522 43.929 42.059 -1.087 0.000 1.296 247 L HN 0.558 nan 8.230 nan 0.000 0.427 248 P HA -0.086 nan 4.420 nan 0.000 0.237 248 P C 0.408 177.633 177.300 -0.125 0.000 1.178 248 P CA 0.740 63.652 63.100 -0.313 0.000 0.766 248 P CB -0.063 31.546 31.700 -0.151 0.000 0.876 249 W N -1.079 120.192 121.300 -0.048 0.000 3.132 249 W HA 0.476 5.136 4.660 0.000 0.000 0.364 249 W C 1.688 178.164 176.519 -0.071 0.000 1.129 249 W CA -0.440 56.864 57.345 -0.067 0.000 1.815 249 W CB -1.211 28.187 29.460 -0.103 0.000 1.099 249 W HN -0.113 nan 8.180 nan 0.000 0.605 250 Q N 1.038 120.792 119.800 -0.077 0.000 2.167 250 Q HA -0.010 4.331 4.340 0.000 0.000 0.202 250 Q C 2.148 178.152 176.000 0.007 0.000 0.970 250 Q CA 1.858 57.635 55.803 -0.043 0.000 0.855 250 Q CB -0.385 28.289 28.738 -0.108 0.000 0.911 250 Q HN 0.478 nan 8.270 nan 0.000 0.438 251 G N -0.050 108.754 108.800 0.008 0.000 2.985 251 G HA2 0.107 4.068 3.960 0.000 0.000 0.209 251 G HA3 0.107 4.068 3.960 0.000 0.000 0.209 251 G C 0.221 175.130 174.900 0.015 0.000 1.165 251 G CA -0.325 44.780 45.100 0.010 0.000 0.776 251 G HN 0.144 nan 8.290 nan 0.000 0.541 252 L N 1.422 122.664 121.223 0.032 0.000 2.453 252 L HA 0.272 4.613 4.340 0.000 0.000 0.272 252 L C 0.296 177.164 176.870 -0.003 0.000 1.182 252 L CA -0.102 54.751 54.840 0.022 0.000 0.858 252 L CB 0.920 43.002 42.059 0.039 0.000 1.120 252 L HN -0.105 nan 8.230 nan 0.000 0.474 253 K N 1.641 122.035 120.400 -0.009 0.000 2.400 253 K HA 0.955 5.275 4.320 0.000 0.000 0.246 253 K C -0.686 175.901 176.600 -0.020 0.000 0.995 253 K CA -0.453 55.821 56.287 -0.022 0.000 0.840 253 K CB 2.316 34.806 32.500 -0.016 0.000 1.293 253 K HN 0.765 nan 8.250 nan 0.000 0.445 254 A N -0.114 122.689 122.820 -0.028 0.000 2.602 254 A HA 0.558 4.878 4.320 0.000 0.000 0.290 254 A C -0.413 177.160 177.584 -0.019 0.000 1.114 254 A CA -0.520 51.505 52.037 -0.019 0.000 0.683 254 A CB 1.046 20.036 19.000 -0.017 0.000 1.281 254 A HN 0.658 nan 8.150 nan 0.000 0.416 255 D N 0.555 120.949 120.400 -0.010 0.000 2.269 255 D HA 0.049 4.689 4.640 0.000 0.000 0.208 255 D C 0.894 177.190 176.300 -0.007 0.000 0.963 255 D CA 2.176 56.172 54.000 -0.007 0.000 0.864 255 D CB 0.071 40.870 40.800 -0.002 0.000 0.936 255 D HN 0.763 nan 8.370 nan 0.000 0.505 256 T N -3.170 111.381 114.554 -0.006 0.000 2.906 256 T HA 0.429 4.779 4.350 0.000 0.000 0.295 256 T C 1.345 176.038 174.700 -0.011 0.000 1.061 256 T CA -0.801 61.299 62.100 0.000 0.000 1.000 256 T CB 1.618 70.496 68.868 0.016 0.000 1.103 256 T HN -0.197 nan 8.240 nan 0.000 0.486 257 L N 0.863 122.079 121.223 -0.011 0.000 2.042 257 L HA -0.090 4.250 4.340 0.000 0.000 0.210 257 L C 2.931 179.825 176.870 0.040 0.000 1.076 257 L CA 1.699 56.505 54.840 -0.056 0.000 0.749 257 L CB -0.470 41.590 42.059 0.001 0.000 0.893 257 L HN 0.837 nan 8.230 nan 0.000 0.432 258 K N 0.491 120.975 120.400 0.140 0.000 2.057 258 K HA -0.221 4.100 4.320 0.000 0.000 0.207 258 K C 1.906 178.593 176.600 0.145 0.000 1.049 258 K CA 1.672 58.081 56.287 0.203 0.000 0.931 258 K CB 0.012 32.581 32.500 0.116 0.000 0.714 258 K HN 0.342 nan 8.250 nan 0.000 0.440 259 E N -0.029 120.213 120.200 0.069 0.000 2.106 259 E HA -0.198 4.152 4.350 0.000 0.000 0.192 259 E C 2.181 178.800 176.600 0.031 0.000 0.984 259 E CA 0.925 57.351 56.400 0.044 0.000 0.806 259 E CB -0.020 29.692 29.700 0.020 0.000 0.750 259 E HN 0.267 nan 8.360 nan 0.000 0.458 260 R N 0.163 120.658 120.500 -0.008 0.000 2.066 260 R HA -0.161 4.179 4.340 0.000 0.000 0.232 260 R C 1.966 178.255 176.300 -0.017 0.000 1.131 260 R CA 1.346 57.412 56.100 -0.057 0.000 0.955 260 R CB -0.265 29.945 30.300 -0.151 0.000 0.851 260 R HN 0.225 nan 8.270 nan 0.000 0.432 261 Y N 0.463 120.790 120.300 0.044 0.000 2.165 261 Y HA -0.313 4.238 4.550 0.001 0.000 0.286 261 Y C 2.698 178.668 175.900 0.117 0.000 1.155 261 Y CA 1.656 59.823 58.100 0.112 0.000 1.164 261 Y CB -0.186 38.317 38.460 0.072 0.000 0.978 261 Y HN 0.273 nan 8.280 nan 0.000 0.513 262 Q N 0.996 120.919 119.800 0.204 0.000 2.050 262 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 262 Q C 1.888 177.882 176.000 -0.009 0.000 0.980 262 Q CA 1.878 57.732 55.803 0.085 0.000 0.840 262 Q CB -0.129 28.645 28.738 0.060 0.000 0.898 262 Q HN 0.303 nan 8.270 nan 0.000 0.424 263 K N -0.262 120.136 120.400 -0.004 0.000 2.057 263 K HA -0.100 4.220 4.320 0.000 0.000 0.207 263 K C 2.120 178.672 176.600 -0.080 0.000 1.049 263 K CA 1.500 57.769 56.287 -0.030 0.000 0.931 263 K CB -0.212 32.283 32.500 -0.008 0.000 0.714 263 K HN 0.282 nan 8.250 nan 0.000 0.440 264 I N 0.505 121.020 120.570 -0.092 0.000 2.179 264 I HA -0.210 3.960 4.170 0.000 0.000 0.242 264 I C 2.493 178.265 176.117 -0.574 0.000 1.088 264 I CA 1.424 62.602 61.300 -0.203 0.000 1.357 264 I CB -0.604 37.356 38.000 -0.065 0.000 1.051 264 I HN 0.293 nan 8.210 nan 0.000 0.409 265 G N 0.299 108.608 108.800 -0.819 0.000 2.422 265 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 265 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 265 G C 1.257 175.882 174.900 -0.458 0.000 1.146 265 G CA 0.868 45.355 45.100 -1.022 0.000 0.769 265 G HN 0.278 nan 8.290 nan 0.000 0.547 266 D N 0.316 120.557 120.400 -0.265 0.000 2.117 266 D HA -0.075 4.565 4.640 0.000 0.000 0.197 266 D C 2.718 178.945 176.300 -0.123 0.000 0.987 266 D CA 1.468 55.382 54.000 -0.145 0.000 0.829 266 D CB -0.587 40.166 40.800 -0.079 0.000 0.961 266 D HN 0.215 nan 8.370 nan 0.000 0.460 267 T N 0.926 115.408 114.554 -0.121 0.000 2.777 267 T HA -0.106 4.245 4.350 0.000 0.000 0.266 267 T C 1.893 176.564 174.700 -0.049 0.000 1.040 267 T CA 1.024 63.112 62.100 -0.019 0.000 1.141 267 T CB -0.006 68.917 68.868 0.091 0.000 0.868 267 T HN 0.167 nan 8.240 nan 0.000 0.444 268 K N 0.807 120.996 120.400 -0.352 0.000 2.032 268 K HA -0.049 4.271 4.320 0.000 0.000 0.209 268 K C 2.589 179.085 176.600 -0.175 0.000 1.048 268 K CA 1.177 57.164 56.287 -0.501 0.000 0.927 268 K CB -0.125 31.837 32.500 -0.896 0.000 0.712 268 K HN 0.227 nan 8.250 nan 0.000 0.441 269 R N 0.053 120.458 120.500 -0.158 0.000 2.115 269 R HA -0.041 4.300 4.340 0.000 0.000 0.230 269 R C 2.062 178.355 176.300 -0.012 0.000 1.111 269 R CA 1.138 57.198 56.100 -0.067 0.000 0.976 269 R CB -0.131 30.126 30.300 -0.073 0.000 0.870 269 R HN 0.158 nan 8.270 nan 0.000 0.445 270 A N 0.349 123.166 122.820 -0.005 0.000 2.251 270 A HA 0.049 4.369 4.320 0.000 0.000 0.209 270 A C 0.406 178.028 177.584 0.064 0.000 1.187 270 A CA 0.402 52.455 52.037 0.027 0.000 0.823 270 A CB 0.297 19.309 19.000 0.021 0.000 0.846 270 A HN 0.049 nan 8.150 nan 0.000 0.486 271 T N 3.063 117.677 114.554 0.100 0.000 2.781 271 T HA 0.447 4.797 4.350 0.000 0.000 0.305 271 T C -2.741 172.045 174.700 0.144 0.000 1.001 271 T CA -1.016 61.173 62.100 0.148 0.000 0.950 271 T CB 1.112 70.136 68.868 0.260 0.000 0.955 271 T HN 0.086 nan 8.240 nan 0.000 0.471 272 P HA 0.216 nan 4.420 nan 0.000 0.266 272 P C 0.964 178.351 177.300 0.145 0.000 1.195 272 P CA -0.279 62.889 63.100 0.112 0.000 0.768 272 P CB 0.593 32.347 31.700 0.090 0.000 0.838 273 I N 1.269 121.931 120.570 0.153 0.000 2.264 273 I HA -0.293 3.877 4.170 0.000 0.000 0.248 273 I C 2.073 178.294 176.117 0.173 0.000 1.111 273 I CA 1.597 63.008 61.300 0.185 0.000 1.382 273 I CB -0.396 37.713 38.000 0.182 0.000 1.060 273 I HN 0.321 nan 8.210 nan 0.000 0.418 274 E N -0.115 120.168 120.200 0.139 0.000 2.204 274 E HA -0.122 4.228 4.350 0.000 0.000 0.195 274 E C 2.086 178.758 176.600 0.120 0.000 0.990 274 E CA 1.065 57.540 56.400 0.124 0.000 0.821 274 E CB -0.503 29.255 29.700 0.096 0.000 0.750 274 E HN 0.477 nan 8.360 nan 0.000 0.477 275 V N 0.261 120.246 119.914 0.118 0.000 2.331 275 V HA -0.079 4.041 4.120 0.000 0.000 0.242 275 V C 2.283 178.454 176.094 0.128 0.000 1.034 275 V CA 1.389 63.754 62.300 0.107 0.000 1.027 275 V CB -0.475 31.404 31.823 0.094 0.000 0.667 275 V HN 0.302 nan 8.190 nan 0.000 0.457 276 L N 0.399 121.714 121.223 0.154 0.000 2.043 276 L HA -0.189 4.151 4.340 0.000 0.000 0.212 276 L C 1.791 178.780 176.870 0.198 0.000 1.075 276 L CA 2.197 57.136 54.840 0.165 0.000 0.752 276 L CB -0.578 41.615 42.059 0.224 0.000 0.891 276 L HN 0.424 nan 8.230 nan 0.000 0.432 277 C N 0.098 119.536 119.300 0.230 0.000 2.589 277 C HA 0.213 4.673 4.460 0.000 0.000 0.307 277 C C 0.827 175.986 174.990 0.283 0.000 1.328 277 C CA -1.041 58.158 59.018 0.302 0.000 1.742 277 C CB -1.798 26.120 27.740 0.298 0.000 2.037 277 C HN 0.420 nan 8.230 nan 0.000 0.592 278 E N 2.142 122.461 120.200 0.198 0.000 2.558 278 E HA -0.077 4.273 4.350 0.000 0.000 0.255 278 E C 0.307 176.919 176.600 0.020 0.000 0.968 278 E CA 0.650 57.112 56.400 0.104 0.000 0.939 278 E CB 0.204 29.949 29.700 0.074 0.000 0.921 278 E HN 0.516 nan 8.360 nan 0.000 0.477 279 N N 2.526 121.161 118.700 -0.108 0.000 2.965 279 N HA -0.221 4.519 4.740 0.000 0.000 0.232 279 N C -1.073 174.033 175.510 -0.672 0.000 0.913 279 N CA 1.206 54.020 53.050 -0.393 0.000 0.981 279 N CB -1.197 36.962 38.487 -0.546 0.000 1.077 279 N HN 0.392 nan 8.380 nan 0.000 0.589 280 F N -0.059 119.944 119.950 0.087 0.000 2.622 280 F HA 0.367 4.894 4.527 -0.000 0.000 0.338 280 F C -1.732 174.146 175.800 0.129 0.000 1.334 280 F CA -1.690 56.372 58.000 0.104 0.000 1.179 280 F CB 1.506 40.572 39.000 0.111 0.000 1.471 280 F HN -0.228 nan 8.300 nan 0.000 0.576 281 P HA -0.176 nan 4.420 nan 0.000 0.216 281 P C 1.347 178.785 177.300 0.230 0.000 1.150 281 P CA 1.472 64.681 63.100 0.183 0.000 0.843 281 P CB 0.466 32.236 31.700 0.117 0.000 0.787 282 E N -1.496 118.864 120.200 0.268 0.000 2.152 282 E HA -0.072 4.279 4.350 0.000 0.000 0.192 282 E C 2.033 178.892 176.600 0.432 0.000 0.983 282 E CA 0.992 57.578 56.400 0.309 0.000 0.818 282 E CB -0.758 29.154 29.700 0.354 0.000 0.758 282 E HN 0.145 nan 8.360 nan 0.000 0.467 283 M N -0.199 119.668 119.600 0.446 0.000 2.175 283 M HA -0.030 4.450 4.480 0.000 0.000 0.264 283 M C 2.253 178.800 176.300 0.412 0.000 1.063 283 M CA 1.366 56.935 55.300 0.448 0.000 1.119 283 M CB -0.961 31.827 32.600 0.314 0.000 1.377 283 M HN 0.164 nan 8.290 nan 0.000 0.415 284 A N 0.118 123.140 122.820 0.337 0.000 1.883 284 A HA -0.152 4.168 4.320 0.000 0.000 0.217 284 A C 2.322 180.069 177.584 0.273 0.000 1.186 284 A CA 2.368 54.574 52.037 0.282 0.000 0.624 284 A CB -1.162 17.974 19.000 0.226 0.000 0.822 284 A HN 0.477 nan 8.150 nan 0.000 0.444 285 T N -1.633 113.077 114.554 0.259 0.000 2.746 285 T HA -0.174 4.176 4.350 0.000 0.000 0.267 285 T C 1.763 176.621 174.700 0.264 0.000 1.039 285 T CA 1.618 63.856 62.100 0.231 0.000 1.142 285 T CB -0.471 68.505 68.868 0.180 0.000 0.866 285 T HN 0.579 nan 8.240 nan 0.000 0.444 286 Y N 1.472 121.858 120.300 0.143 0.000 2.097 286 Y HA -0.139 4.411 4.550 0.000 0.000 0.282 286 Y C 2.103 178.138 175.900 0.224 0.000 1.152 286 Y CA 1.320 59.498 58.100 0.129 0.000 1.136 286 Y CB -0.386 38.178 38.460 0.172 0.000 0.975 286 Y HN 0.097 nan 8.280 nan 0.000 0.498 287 L N -0.225 121.284 121.223 0.477 0.000 2.056 287 L HA -0.194 4.146 4.340 0.000 0.000 0.207 287 L C 2.763 179.741 176.870 0.181 0.000 1.078 287 L CA 1.489 56.531 54.840 0.336 0.000 0.749 287 L CB -0.449 41.820 42.059 0.349 0.000 0.901 287 L HN 0.184 nan 8.230 nan 0.000 0.433 288 R N -0.916 119.700 120.500 0.193 0.000 2.081 288 R HA -0.258 4.082 4.340 0.000 0.000 0.235 288 R C 2.412 178.769 176.300 0.094 0.000 1.131 288 R CA 1.884 58.065 56.100 0.134 0.000 0.960 288 R CB -0.464 29.922 30.300 0.144 0.000 0.856 288 R HN 0.280 nan 8.270 nan 0.000 0.436 289 Y N 0.825 121.130 120.300 0.009 0.000 2.097 289 Y HA -0.263 4.288 4.550 0.000 0.000 0.282 289 Y C 2.026 177.863 175.900 -0.105 0.000 1.152 289 Y CA 2.067 60.144 58.100 -0.038 0.000 1.136 289 Y CB -0.345 38.119 38.460 0.007 0.000 0.975 289 Y HN 0.015 nan 8.280 nan 0.000 0.498 290 V N -0.911 118.947 119.914 -0.093 0.000 2.548 290 V HA -0.151 3.969 4.120 0.000 0.000 0.249 290 V C 2.226 178.214 176.094 -0.177 0.000 1.055 290 V CA 1.761 63.938 62.300 -0.205 0.000 1.065 290 V CB -0.711 30.994 31.823 -0.195 0.000 0.681 290 V HN 0.320 nan 8.190 nan 0.000 0.462 291 R N 0.668 121.111 120.500 -0.095 0.000 2.152 291 R HA 0.006 4.346 4.340 0.000 0.000 0.232 291 R C 2.309 178.552 176.300 -0.095 0.000 1.117 291 R CA 1.477 57.541 56.100 -0.060 0.000 0.981 291 R CB -0.302 30.001 30.300 0.005 0.000 0.870 291 R HN 0.548 nan 8.270 nan 0.000 0.451 292 R N 0.095 120.503 120.500 -0.153 0.000 2.334 292 R HA 0.208 4.548 4.340 0.000 0.000 0.216 292 R C 0.394 176.553 176.300 -0.235 0.000 0.905 292 R CA -0.206 55.795 56.100 -0.165 0.000 1.064 292 R CB 0.196 30.410 30.300 -0.143 0.000 1.046 292 R HN 0.037 nan 8.270 nan 0.000 0.508 293 L N 2.565 123.599 121.223 -0.315 0.000 2.485 293 L HA -0.039 4.302 4.340 0.000 0.000 0.275 293 L C 0.432 177.198 176.870 -0.173 0.000 1.207 293 L CA -0.207 54.448 54.840 -0.309 0.000 0.855 293 L CB 0.154 42.014 42.059 -0.333 0.000 1.114 293 L HN 0.164 nan 8.230 nan 0.000 0.485 294 D N 1.273 121.592 120.400 -0.134 0.000 2.344 294 D HA -0.079 4.561 4.640 0.000 0.000 0.244 294 D C 0.795 177.057 176.300 -0.064 0.000 1.134 294 D CA -0.252 53.713 54.000 -0.058 0.000 0.930 294 D CB 0.589 41.386 40.800 -0.006 0.000 1.175 294 D HN 0.408 nan 8.370 nan 0.000 0.437 295 F N 1.033 120.854 119.950 -0.215 0.000 2.120 295 F HA -0.120 4.407 4.527 0.000 0.000 0.300 295 F C 1.304 176.803 175.800 -0.502 0.000 1.095 295 F CA 1.372 59.155 58.000 -0.362 0.000 1.249 295 F CB -0.182 38.516 39.000 -0.502 0.000 0.995 295 F HN 0.314 nan 8.300 nan 0.000 0.480 296 F N 0.167 119.912 119.950 -0.341 0.000 2.754 296 F HA 0.145 4.672 4.527 0.001 0.000 0.297 296 F C 1.095 176.667 175.800 -0.379 0.000 1.122 296 F CA 0.041 57.631 58.000 -0.683 0.000 1.400 296 F CB -0.707 38.047 39.000 -0.410 0.000 1.117 296 F HN -0.110 nan 8.300 nan 0.000 0.587 297 E N 2.186 122.329 120.200 -0.094 0.000 2.360 297 E HA 0.003 4.353 4.350 0.000 0.000 0.269 297 E C -0.008 176.550 176.600 -0.069 0.000 1.022 297 E CA -0.366 55.998 56.400 -0.060 0.000 0.887 297 E CB 0.585 30.230 29.700 -0.092 0.000 0.990 297 E HN -0.004 nan 8.360 nan 0.000 0.426 298 K N 5.651 126.046 120.400 -0.008 0.000 2.349 298 K HA 0.182 4.502 4.320 0.000 0.000 0.289 298 K C -2.293 174.269 176.600 -0.063 0.000 1.064 298 K CA -1.643 54.654 56.287 0.017 0.000 0.947 298 K CB 0.547 33.108 32.500 0.102 0.000 1.007 298 K HN 0.289 nan 8.250 nan 0.000 0.478 299 P HA -0.049 nan 4.420 nan 0.000 0.269 299 P C -0.961 176.148 177.300 -0.319 0.000 1.215 299 P CA -0.136 62.776 63.100 -0.314 0.000 0.780 299 P CB 0.478 31.778 31.700 -0.665 0.000 0.898 300 D N 1.595 121.957 120.400 -0.063 0.000 2.517 300 D HA 0.039 4.679 4.640 0.000 0.000 0.220 300 D C 0.441 176.708 176.300 -0.054 0.000 1.158 300 D CA -0.101 53.885 54.000 -0.023 0.000 0.992 300 D CB -0.306 40.499 40.800 0.009 0.000 1.058 300 D HN 0.258 nan 8.370 nan 0.000 0.516 301 Y N 1.003 121.356 120.300 0.089 0.000 2.224 301 Y HA -0.166 4.384 4.550 0.000 0.000 0.289 301 Y C 2.028 177.945 175.900 0.028 0.000 1.146 301 Y CA 0.786 58.927 58.100 0.067 0.000 1.182 301 Y CB -0.017 38.492 38.460 0.083 0.000 0.983 301 Y HN 0.291 nan 8.280 nan 0.000 0.524 302 D N -0.833 119.683 120.400 0.194 0.000 2.104 302 D HA -0.235 4.405 4.640 0.000 0.000 0.194 302 D C 1.961 178.290 176.300 0.049 0.000 0.994 302 D CA 1.501 55.565 54.000 0.106 0.000 0.830 302 D CB -0.802 40.057 40.800 0.099 0.000 0.959 302 D HN 0.411 nan 8.370 nan 0.000 0.452 303 Y N 1.481 121.725 120.300 -0.094 0.000 2.128 303 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 303 Y C 2.179 177.939 175.900 -0.232 0.000 1.154 303 Y CA 1.355 59.346 58.100 -0.181 0.000 1.149 303 Y CB -0.494 37.794 38.460 -0.285 0.000 0.976 303 Y HN -0.080 nan 8.280 nan 0.000 0.505 304 L N -0.255 120.733 121.223 -0.392 0.000 2.056 304 L HA -0.198 4.142 4.340 0.000 0.000 0.207 304 L C 2.708 179.342 176.870 -0.392 0.000 1.078 304 L CA 1.469 56.019 54.840 -0.482 0.000 0.749 304 L CB -0.565 41.380 42.059 -0.191 0.000 0.901 304 L HN 0.118 nan 8.230 nan 0.000 0.433 305 R N 0.223 120.639 120.500 -0.140 0.000 2.091 305 R HA -0.212 4.128 4.340 0.000 0.000 0.238 305 R C 2.361 178.605 176.300 -0.094 0.000 1.136 305 R CA 1.567 57.636 56.100 -0.051 0.000 0.959 305 R CB -0.224 30.087 30.300 0.018 0.000 0.856 305 R HN 0.260 nan 8.270 nan 0.000 0.437 306 K N 0.670 120.984 120.400 -0.144 0.000 2.097 306 K HA -0.150 4.170 4.320 0.000 0.000 0.205 306 K C 2.027 178.538 176.600 -0.149 0.000 1.050 306 K CA 0.809 57.030 56.287 -0.109 0.000 0.938 306 K CB -0.089 32.364 32.500 -0.079 0.000 0.718 306 K HN -0.014 nan 8.250 nan 0.000 0.442 307 L N 0.631 121.641 121.223 -0.355 0.000 2.021 307 L HA -0.202 4.139 4.340 0.000 0.000 0.215 307 L C 1.864 178.730 176.870 -0.007 0.000 1.074 307 L CA 1.859 56.511 54.840 -0.314 0.000 0.760 307 L CB -0.541 41.140 42.059 -0.630 0.000 0.889 307 L HN 0.163 nan 8.230 nan 0.000 0.433 308 F N -0.831 119.097 119.950 -0.036 0.000 2.335 308 F HA -0.023 4.504 4.527 0.001 0.000 0.296 308 F C 2.664 178.499 175.800 0.058 0.000 1.091 308 F CA 1.196 59.200 58.000 0.007 0.000 1.399 308 F CB -1.829 37.145 39.000 -0.043 0.000 1.067 308 F HN 0.278 nan 8.300 nan 0.000 0.520 309 T N -2.756 111.914 114.554 0.193 0.000 2.904 309 T HA -0.118 4.233 4.350 0.000 0.000 0.267 309 T C 1.555 176.357 174.700 0.171 0.000 1.059 309 T CA 1.387 63.575 62.100 0.146 0.000 1.137 309 T CB -0.387 68.507 68.868 0.043 0.000 0.879 309 T HN 0.004 nan 8.240 nan 0.000 0.467 310 D N 1.256 121.723 120.400 0.112 0.000 2.117 310 D HA -0.012 4.628 4.640 0.000 0.000 0.197 310 D C 2.022 178.383 176.300 0.102 0.000 0.987 310 D CA 0.752 54.803 54.000 0.085 0.000 0.829 310 D CB -0.525 40.303 40.800 0.046 0.000 0.961 310 D HN 0.303 nan 8.370 nan 0.000 0.460 311 L N -0.011 121.297 121.223 0.141 0.000 2.012 311 L HA -0.135 4.205 4.340 0.000 0.000 0.210 311 L C 2.135 179.057 176.870 0.086 0.000 1.073 311 L CA 1.508 56.421 54.840 0.121 0.000 0.748 311 L CB -0.902 41.276 42.059 0.197 0.000 0.891 311 L HN -0.039 nan 8.230 nan 0.000 0.431 312 F N 0.718 120.689 119.950 0.035 0.000 2.065 312 F HA -0.300 4.227 4.527 0.000 0.000 0.298 312 F C 2.195 177.960 175.800 -0.059 0.000 1.112 312 F CA 2.274 60.301 58.000 0.045 0.000 1.212 312 F CB -0.377 38.699 39.000 0.125 0.000 0.975 312 F HN 0.247 nan 8.300 nan 0.000 0.476 313 D N -0.423 120.087 120.400 0.183 0.000 2.117 313 D HA -0.161 4.479 4.640 0.000 0.000 0.197 313 D C 2.389 178.642 176.300 -0.078 0.000 0.987 313 D CA 0.950 54.987 54.000 0.062 0.000 0.829 313 D CB -0.489 40.370 40.800 0.098 0.000 0.961 313 D HN 0.256 nan 8.370 nan 0.000 0.460 314 R N 0.673 121.125 120.500 -0.080 0.000 2.096 314 R HA -0.075 4.265 4.340 0.000 0.000 0.235 314 R C 1.481 177.650 176.300 -0.219 0.000 1.127 314 R CA 0.884 56.918 56.100 -0.110 0.000 0.968 314 R CB 0.189 30.450 30.300 -0.065 0.000 0.861 314 R HN -0.004 nan 8.270 nan 0.000 0.440 315 K N -0.769 119.390 120.400 -0.401 0.000 2.486 315 K HA 0.018 4.338 4.320 0.000 0.000 0.194 315 K C 1.005 177.213 176.600 -0.654 0.000 1.033 315 K CA 0.911 56.799 56.287 -0.666 0.000 1.004 315 K CB 0.253 31.955 32.500 -1.330 0.000 0.798 315 K HN 0.477 nan 8.250 nan 0.000 0.495 316 G N 1.330 109.861 108.800 -0.449 0.000 2.143 316 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 316 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 316 G C -0.239 174.526 174.900 -0.224 0.000 0.991 316 G CA -0.049 44.894 45.100 -0.262 0.000 0.689 316 G HN 0.136 nan 8.290 nan 0.000 0.522 317 Y N -0.221 119.810 120.300 -0.449 0.000 2.379 317 Y HA 0.651 5.202 4.550 0.000 0.000 0.337 317 Y C 1.011 176.667 175.900 -0.407 0.000 1.238 317 Y CA -1.092 56.603 58.100 -0.674 0.000 1.405 317 Y CB 0.533 38.085 38.460 -1.514 0.000 1.310 317 Y HN 0.062 nan 8.280 nan 0.000 0.569 318 M N 3.068 122.655 119.600 -0.022 0.000 2.268 318 M HA 0.189 4.669 4.480 0.000 0.000 0.344 318 M C -0.873 175.594 176.300 0.278 0.000 1.106 318 M CA -0.885 54.508 55.300 0.155 0.000 1.010 318 M CB 0.735 33.368 32.600 0.054 0.000 1.649 318 M HN 0.642 nan 8.290 nan 0.000 0.443 319 F N 4.515 124.614 119.950 0.249 0.000 2.619 319 F HA 0.082 4.609 4.527 0.001 0.000 0.350 319 F C 0.502 176.159 175.800 -0.238 0.000 1.259 319 F CA -0.080 57.883 58.000 -0.062 0.000 1.204 319 F CB -0.064 38.735 39.000 -0.336 0.000 1.556 319 F HN 0.593 nan 8.300 nan 0.000 0.650 320 D N 1.630 121.967 120.400 -0.105 0.000 2.503 320 D HA -0.004 4.636 4.640 0.000 0.000 0.218 320 D C 0.212 176.483 176.300 -0.049 0.000 1.183 320 D CA -0.215 53.759 54.000 -0.044 0.000 0.827 320 D CB -0.665 40.115 40.800 -0.033 0.000 1.034 320 D HN 0.427 nan 8.370 nan 0.000 0.510 321 Y N 0.493 120.594 120.300 -0.333 0.000 4.324 321 Y HA -0.247 4.304 4.550 0.000 0.000 0.224 321 Y C -0.303 175.201 175.900 -0.660 0.000 1.113 321 Y CA 0.540 58.264 58.100 -0.627 0.000 1.887 321 Y CB -2.597 35.714 38.460 -0.248 0.000 1.602 321 Y HN 0.229 nan 8.280 nan 0.000 0.654 322 E N 0.612 120.560 120.200 -0.420 0.000 1.979 322 E HA 0.141 4.491 4.350 0.000 0.000 0.285 322 E C -0.216 176.090 176.600 -0.489 0.000 1.188 322 E CA -0.363 55.831 56.400 -0.343 0.000 1.214 322 E CB -0.020 29.547 29.700 -0.221 0.000 1.210 322 E HN 0.303 nan 8.360 nan 0.000 0.477 323 Y N 0.669 120.596 120.300 -0.621 0.000 2.385 323 Y HA -0.089 4.461 4.550 0.000 0.000 0.346 323 Y C 1.666 177.044 175.900 -0.869 0.000 1.270 323 Y CA -0.169 57.305 58.100 -1.044 0.000 1.472 323 Y CB 0.399 37.605 38.460 -2.090 0.000 1.354 323 Y HN 0.289 nan 8.280 nan 0.000 0.611 324 D N 0.528 120.575 120.400 -0.589 0.000 2.182 324 D HA -0.200 4.440 4.640 0.000 0.000 0.201 324 D C 1.677 177.937 176.300 -0.067 0.000 0.986 324 D CA 1.588 55.449 54.000 -0.232 0.000 0.847 324 D CB -0.421 40.361 40.800 -0.029 0.000 0.942 324 D HN 0.822 nan 8.370 nan 0.000 0.467 325 W N 0.495 121.798 121.300 0.005 0.000 3.047 325 W HA 0.203 4.863 4.660 0.000 0.000 0.250 325 W C 0.293 176.830 176.519 0.030 0.000 1.314 325 W CA -0.611 56.748 57.345 0.023 0.000 1.540 325 W CB -0.421 29.040 29.460 0.001 0.000 1.127 325 W HN -0.299 nan 8.180 nan 0.000 0.679 326 I N 2.824 123.389 120.570 -0.007 0.000 2.683 326 I HA 0.182 4.352 4.170 0.000 0.000 0.286 326 I C 1.582 177.735 176.117 0.061 0.000 1.175 326 I CA 1.290 62.622 61.300 0.053 0.000 1.429 326 I CB -0.122 37.853 38.000 -0.042 0.000 1.371 326 I HN 0.592 nan 8.210 nan 0.000 0.569 327 G N 5.782 114.631 108.800 0.083 0.000 2.176 327 G HA2 -0.222 3.738 3.960 0.000 0.000 0.232 327 G HA3 -0.222 3.738 3.960 0.000 0.000 0.232 327 G C 0.385 175.326 174.900 0.068 0.000 0.986 327 G CA -0.326 44.809 45.100 0.058 0.000 0.643 327 G HN 0.555 nan 8.290 nan 0.000 0.522 328 K N 0.238 120.699 120.400 0.102 0.000 2.123 328 K HA 0.719 5.040 4.320 0.000 0.000 0.248 328 K C 0.439 177.086 176.600 0.079 0.000 0.969 328 K CA 0.087 56.429 56.287 0.092 0.000 0.882 328 K CB 0.936 33.509 32.500 0.122 0.000 1.080 328 K HN 0.403 nan 8.250 nan 0.000 0.441 329 Q N 2.824 122.656 119.800 0.053 0.000 2.324 329 Q HA 0.235 4.575 4.340 0.000 0.000 0.257 329 Q C -0.142 175.875 176.000 0.028 0.000 1.080 329 Q CA 0.021 55.845 55.803 0.036 0.000 0.907 329 Q CB -0.565 28.187 28.738 0.023 0.000 1.274 329 Q HN 0.466 nan 8.270 nan 0.000 0.434 330 L N 3.877 125.114 121.223 0.023 0.000 2.350 330 L HA 0.493 4.833 4.340 0.000 0.000 0.275 330 L C -1.625 175.236 176.870 -0.015 0.000 1.099 330 L CA -1.985 52.853 54.840 -0.003 0.000 0.808 330 L CB 1.232 43.283 42.059 -0.012 0.000 1.149 330 L HN 0.631 nan 8.230 nan 0.000 0.442 331 P HA 0.319 nan 4.420 nan 0.000 0.271 331 P C -0.642 176.636 177.300 -0.037 0.000 1.216 331 P CA -0.042 63.042 63.100 -0.027 0.000 0.771 331 P CB 0.926 32.610 31.700 -0.026 0.000 0.864 332 T N 1.803 116.334 114.554 -0.039 0.000 2.971 332 T HA 0.491 4.841 4.350 0.000 0.000 0.304 332 T C -1.083 173.577 174.700 -0.066 0.000 1.038 332 T CA -1.088 60.980 62.100 -0.053 0.000 1.007 332 T CB 0.984 69.821 68.868 -0.052 0.000 1.055 332 T HN 0.172 nan 8.240 nan 0.000 0.451 333 P HA 0.430 nan 4.420 nan 0.000 0.225 333 P C 1.116 178.324 177.300 -0.154 0.000 1.156 333 P CA 1.346 64.387 63.100 -0.098 0.000 0.787 333 P CB -0.948 30.697 31.700 -0.093 0.000 0.802 334 V N 0.000 119.798 119.914 -0.193 0.000 2.409 334 V HA 0.000 4.120 4.120 0.000 0.000 0.244 334 V CA 0.000 62.133 62.300 -0.277 0.000 1.235 334 V CB 0.000 31.706 31.823 -0.195 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556