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 1al3_1_A DATA FIRST_RESID 88 DATA SEQUENCE TWPDKGSLYV ATTHTQARYA LPGVIKGFIE RYPRVSLHMH QGSPTQIAEA DATA SEQUENCE VSKGNADFAI ATEALHLYDD LVMLPCYHWN RSIVVTPEHP LATKGSVSIE DATA SEQUENCE ELAQYPLVTY TFGFTGRSEL DTAFNRAGLT PRIVFTATDA DVIKTYVRLG DATA SEQUENCE LGVGVIASMA VDPVSDPDLV KLDANGIFSH STTKIGFRRS TFLRSYMYDF DATA SEQUENCE IQRFAPHLTR DVVDTAVALR SNEDIEAMFK DIKLPEK 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 88 T HA 0.000 nan 4.350 nan 0.000 0.228 88 T C 0.000 174.522 174.700 -0.296 0.000 1.109 88 T CA 0.000 62.033 62.100 -0.111 0.000 1.349 88 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 89 W N 1.524 122.707 121.300 -0.195 0.000 2.573 89 W HA 0.573 5.233 4.660 0.000 0.000 0.326 89 W C -1.806 174.719 176.519 0.010 0.000 1.049 89 W CA -2.151 55.133 57.345 -0.100 0.000 1.220 89 W CB 1.656 31.000 29.460 -0.194 0.000 1.373 89 W HN 0.529 nan 8.180 nan 0.000 0.507 90 P HA -0.059 nan 4.420 nan 0.000 0.231 90 P C -0.359 177.064 177.300 0.205 0.000 1.168 90 P CA 0.632 63.815 63.100 0.138 0.000 0.779 90 P CB 0.236 31.982 31.700 0.077 0.000 0.844 91 D N 2.255 122.872 120.400 0.362 0.000 2.629 91 D HA 0.014 4.654 4.640 0.000 0.000 0.228 91 D C 0.801 177.179 176.300 0.130 0.000 1.127 91 D CA 0.948 55.133 54.000 0.308 0.000 0.855 91 D CB 0.235 41.290 40.800 0.424 0.000 1.180 91 D HN 0.180 nan 8.370 nan 0.000 0.484 92 K N 1.095 121.555 120.400 0.099 0.000 2.397 92 K HA 0.800 5.120 4.320 0.000 0.000 0.253 92 K C 0.066 176.685 176.600 0.031 0.000 0.932 92 K CA -1.012 55.292 56.287 0.029 0.000 0.795 92 K CB 1.868 34.402 32.500 0.057 0.000 1.159 92 K HN 0.556 nan 8.250 nan 0.000 0.424 93 G N 0.431 109.202 108.800 -0.049 0.000 2.368 93 G HA2 0.309 4.269 3.960 0.000 0.000 0.269 93 G HA3 0.309 4.269 3.960 0.000 0.000 0.269 93 G C -1.647 173.221 174.900 -0.052 0.000 1.291 93 G CA -0.590 44.522 45.100 0.021 0.000 0.903 93 G HN 0.624 nan 8.290 nan 0.000 0.483 94 S N -1.293 114.447 115.700 0.067 0.000 2.550 94 S HA 0.732 5.202 4.470 0.000 0.000 0.270 94 S C -1.967 172.715 174.600 0.136 0.000 1.145 94 S CA -0.442 57.789 58.200 0.052 0.000 0.852 94 S CB 1.856 65.136 63.200 0.134 0.000 1.119 94 S HN 1.481 nan 8.310 nan 0.000 0.465 95 L N 2.807 124.018 121.223 -0.020 0.000 2.476 95 L HA 0.632 4.972 4.340 0.000 0.000 0.269 95 L C -2.341 174.411 176.870 -0.197 0.000 0.965 95 L CA -0.207 54.609 54.840 -0.040 0.000 0.845 95 L CB 1.034 43.026 42.059 -0.110 0.000 1.259 95 L HN 0.707 nan 8.230 nan 0.000 0.403 96 Y N 4.380 124.593 120.300 -0.145 0.000 2.328 96 Y HA 0.688 5.238 4.550 0.000 0.000 0.333 96 Y C -0.324 175.495 175.900 -0.136 0.000 0.958 96 Y CA -0.692 57.359 58.100 -0.082 0.000 1.167 96 Y CB 2.128 40.547 38.460 -0.069 0.000 1.151 96 Y HN 0.326 nan 8.280 nan 0.000 0.470 97 V N 3.390 123.297 119.914 -0.011 0.000 2.495 97 V HA 0.827 4.947 4.120 0.000 0.000 0.298 97 V C -0.326 175.796 176.094 0.046 0.000 1.031 97 V CA -0.900 61.379 62.300 -0.036 0.000 0.871 97 V CB 1.568 33.288 31.823 -0.172 0.000 0.988 97 V HN 0.815 nan 8.190 nan 0.000 0.432 98 A N 3.319 126.178 122.820 0.064 0.000 2.331 98 A HA 0.909 5.229 4.320 0.000 0.000 0.320 98 A C -0.226 177.377 177.584 0.032 0.000 1.138 98 A CA -0.363 51.721 52.037 0.078 0.000 0.790 98 A CB 1.845 20.889 19.000 0.074 0.000 1.206 98 A HN 0.825 nan 8.150 nan 0.000 0.470 99 T N -0.066 114.505 114.554 0.028 0.000 2.648 99 T HA 0.707 5.057 4.350 0.000 0.000 0.304 99 T C -0.020 174.694 174.700 0.024 0.000 1.312 99 T CA 0.342 62.445 62.100 0.005 0.000 1.023 99 T CB 1.092 69.947 68.868 -0.021 0.000 1.612 99 T HN 1.298 nan 8.240 nan 0.000 0.487 100 T N -1.078 113.491 114.554 0.025 0.000 2.923 100 T HA 0.396 4.746 4.350 0.000 0.000 0.281 100 T C 1.177 175.933 174.700 0.094 0.000 0.995 100 T CA -0.389 61.753 62.100 0.069 0.000 0.985 100 T CB 0.941 69.844 68.868 0.059 0.000 1.114 100 T HN 0.726 nan 8.240 nan 0.000 0.548 101 H N 0.551 119.660 119.070 0.065 0.000 2.319 101 H HA -0.112 4.444 4.556 0.001 0.000 0.299 101 H C 1.744 177.066 175.328 -0.010 0.000 1.092 101 H CA 2.448 58.516 56.048 0.032 0.000 1.302 101 H CB -0.567 29.251 29.762 0.095 0.000 1.373 101 H HN 0.748 nan 8.280 nan 0.000 0.497 102 T N 1.697 116.385 114.554 0.223 0.000 2.635 102 T HA -0.163 4.187 4.350 0.000 0.000 0.267 102 T C 2.086 176.838 174.700 0.088 0.000 1.040 102 T CA 1.647 63.882 62.100 0.225 0.000 1.156 102 T CB -0.098 68.828 68.868 0.097 0.000 0.863 102 T HN 0.386 nan 8.240 nan 0.000 0.430 103 Q N 0.673 120.505 119.800 0.055 0.000 2.123 103 Q HA 0.161 4.501 4.340 0.000 0.000 0.199 103 Q C 2.692 178.683 176.000 -0.016 0.000 0.966 103 Q CA 1.368 57.221 55.803 0.083 0.000 0.845 103 Q CB -0.795 27.994 28.738 0.084 0.000 0.907 103 Q HN 0.583 nan 8.270 nan 0.000 0.439 104 A N 1.141 123.897 122.820 -0.107 0.000 1.930 104 A HA -0.139 4.181 4.320 0.000 0.000 0.217 104 A C 2.175 179.586 177.584 -0.289 0.000 1.175 104 A CA 1.044 52.984 52.037 -0.162 0.000 0.627 104 A CB -0.149 18.759 19.000 -0.153 0.000 0.815 104 A HN 0.081 nan 8.150 nan 0.000 0.443 105 R N -1.879 118.291 120.500 -0.549 0.000 2.066 105 R HA 0.021 4.361 4.340 0.000 0.000 0.224 105 R C 1.557 177.458 176.300 -0.665 0.000 1.122 105 R CA 1.476 57.076 56.100 -0.833 0.000 0.974 105 R CB -0.434 28.886 30.300 -1.634 0.000 0.871 105 R HN 0.689 nan 8.270 nan 0.000 0.435 106 Y N -1.464 118.794 120.300 -0.070 0.000 2.498 106 Y HA 0.346 4.896 4.550 0.000 0.000 0.259 106 Y C 1.861 177.743 175.900 -0.029 0.000 1.086 106 Y CA 0.324 58.397 58.100 -0.046 0.000 1.287 106 Y CB 0.047 38.477 38.460 -0.050 0.000 1.146 106 Y HN 0.020 nan 8.280 nan 0.000 0.523 107 A N -0.850 122.047 122.820 0.130 0.000 2.026 107 A HA 0.247 4.567 4.320 0.000 0.000 0.201 107 A C 1.670 179.371 177.584 0.196 0.000 1.318 107 A CA 0.324 52.457 52.037 0.160 0.000 0.857 107 A CB -0.453 18.737 19.000 0.317 0.000 0.939 107 A HN 0.312 nan 8.150 nan 0.000 0.476 108 L N -0.390 120.917 121.223 0.141 0.000 2.354 108 L HA 0.059 4.399 4.340 0.000 0.000 0.212 108 L C -0.980 175.917 176.870 0.045 0.000 1.091 108 L CA 0.213 55.113 54.840 0.101 0.000 0.828 108 L CB -0.858 41.214 42.059 0.021 0.000 0.973 108 L HN 0.169 nan 8.230 nan 0.000 0.461 109 P HA -0.200 nan 4.420 nan 0.000 0.216 109 P C 1.625 178.940 177.300 0.025 0.000 1.154 109 P CA 1.971 65.074 63.100 0.004 0.000 0.865 109 P CB -0.141 31.547 31.700 -0.020 0.000 0.789 110 G N -0.786 108.030 108.800 0.026 0.000 2.402 110 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 110 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 110 G C 1.628 176.553 174.900 0.041 0.000 1.162 110 G CA 0.540 45.656 45.100 0.027 0.000 0.777 110 G HN 0.167 nan 8.290 nan 0.000 0.539 111 V N 1.452 121.389 119.914 0.038 0.000 2.427 111 V HA -0.120 4.001 4.120 0.000 0.000 0.248 111 V C 2.759 178.901 176.094 0.080 0.000 1.051 111 V CA 1.026 63.337 62.300 0.017 0.000 1.048 111 V CB -0.266 31.527 31.823 -0.050 0.000 0.666 111 V HN 0.262 nan 8.190 nan 0.000 0.456 112 I N 0.056 120.689 120.570 0.105 0.000 2.233 112 I HA -0.145 4.025 4.170 0.000 0.000 0.243 112 I C 2.449 178.685 176.117 0.198 0.000 1.093 112 I CA 1.500 62.914 61.300 0.189 0.000 1.380 112 I CB -1.166 36.905 38.000 0.117 0.000 1.067 112 I HN 0.303 nan 8.210 nan 0.000 0.413 113 K N 1.629 122.097 120.400 0.114 0.000 2.020 113 K HA -0.163 4.157 4.320 0.000 0.000 0.212 113 K C 2.100 178.767 176.600 0.111 0.000 1.050 113 K CA 2.020 58.362 56.287 0.092 0.000 0.929 113 K CB -1.085 31.445 32.500 0.051 0.000 0.714 113 K HN 0.309 nan 8.250 nan 0.000 0.443 114 G N -0.590 108.277 108.800 0.111 0.000 2.422 114 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 114 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 114 G C 1.546 176.536 174.900 0.150 0.000 1.146 114 G CA 0.834 45.994 45.100 0.100 0.000 0.769 114 G HN 0.401 nan 8.290 nan 0.000 0.547 115 F N 2.250 122.265 119.950 0.108 0.000 2.146 115 F HA -0.003 4.524 4.527 0.000 0.000 0.298 115 F C 2.541 178.461 175.800 0.201 0.000 1.096 115 F CA 1.455 59.586 58.000 0.217 0.000 1.275 115 F CB -0.102 39.093 39.000 0.323 0.000 1.008 115 F HN 0.232 nan 8.300 nan 0.000 0.480 116 I N -1.694 119.037 120.570 0.267 0.000 2.315 116 I HA -0.165 4.005 4.170 0.000 0.000 0.248 116 I C 1.931 178.045 176.117 -0.004 0.000 1.117 116 I CA 1.555 62.925 61.300 0.117 0.000 1.404 116 I CB -0.977 37.105 38.000 0.137 0.000 1.071 116 I HN 0.135 nan 8.210 nan 0.000 0.419 117 E N 1.162 121.365 120.200 0.005 0.000 2.110 117 E HA -0.234 4.116 4.350 0.000 0.000 0.193 117 E C 2.345 178.900 176.600 -0.075 0.000 0.988 117 E CA 1.230 57.617 56.400 -0.022 0.000 0.804 117 E CB -0.102 29.596 29.700 -0.003 0.000 0.745 117 E HN 0.497 nan 8.360 nan 0.000 0.458 118 R N -0.170 120.236 120.500 -0.157 0.000 2.093 118 R HA -0.074 4.267 4.340 0.000 0.000 0.224 118 R C 0.111 176.123 176.300 -0.481 0.000 1.101 118 R CA 0.988 56.900 56.100 -0.313 0.000 0.979 118 R CB 0.236 30.234 30.300 -0.504 0.000 0.877 118 R HN 0.079 nan 8.270 nan 0.000 0.441 119 Y N 0.515 120.656 120.300 -0.266 0.000 2.658 119 Y HA 0.346 4.896 4.550 0.000 0.000 0.362 119 Y C -1.921 173.850 175.900 -0.215 0.000 1.017 119 Y CA -2.675 55.255 58.100 -0.283 0.000 1.134 119 Y CB 1.850 39.929 38.460 -0.635 0.000 1.144 119 Y HN 0.123 nan 8.280 nan 0.000 0.655 120 P HA -0.092 nan 4.420 nan 0.000 0.230 120 P C 0.477 177.775 177.300 -0.003 0.000 1.158 120 P CA 1.113 64.209 63.100 -0.006 0.000 0.769 120 P CB 0.418 32.112 31.700 -0.010 0.000 0.807 121 R N -0.598 119.906 120.500 0.006 0.000 2.509 121 R HA 0.271 4.611 4.340 0.000 0.000 0.300 121 R C -0.118 176.147 176.300 -0.059 0.000 0.985 121 R CA -0.202 55.893 56.100 -0.009 0.000 1.092 121 R CB 0.881 31.190 30.300 0.015 0.000 1.237 121 R HN 0.013 nan 8.270 nan 0.000 0.546 122 V N 1.438 121.291 119.914 -0.102 0.000 2.383 122 V HA 0.101 4.221 4.120 0.000 0.000 0.275 122 V C 0.351 176.389 176.094 -0.093 0.000 1.036 122 V CA -0.413 61.755 62.300 -0.220 0.000 0.889 122 V CB 1.604 33.149 31.823 -0.463 0.000 0.985 122 V HN 0.110 nan 8.190 nan 0.000 0.459 123 S N 5.828 121.473 115.700 -0.092 0.000 2.414 123 S HA 0.353 4.823 4.470 0.000 0.000 0.290 123 S C -0.593 173.942 174.600 -0.108 0.000 1.160 123 S CA -0.425 57.732 58.200 -0.072 0.000 1.069 123 S CB -0.186 63.026 63.200 0.019 0.000 1.012 123 S HN 0.538 nan 8.310 nan 0.000 0.510 124 L N 7.562 128.684 121.223 -0.168 0.000 2.282 124 L HA 0.553 4.893 4.340 0.000 0.000 0.288 124 L C -0.596 176.014 176.870 -0.433 0.000 1.033 124 L CA -0.019 54.695 54.840 -0.211 0.000 0.807 124 L CB 1.008 43.028 42.059 -0.066 0.000 1.209 124 L HN 0.685 nan 8.230 nan 0.000 0.423 125 H N 6.134 124.899 119.070 -0.509 0.000 2.637 125 H HA 0.575 5.131 4.556 0.000 0.000 0.363 125 H C -1.053 174.025 175.328 -0.417 0.000 1.131 125 H CA -0.693 55.044 56.048 -0.519 0.000 1.183 125 H CB 2.163 31.421 29.762 -0.839 0.000 1.637 125 H HN 0.559 nan 8.280 nan 0.000 0.531 126 M N 2.872 122.227 119.600 -0.408 0.000 2.386 126 M HA 0.292 4.772 4.480 0.000 0.000 0.293 126 M C -1.185 174.721 176.300 -0.656 0.000 1.120 126 M CA -0.577 54.516 55.300 -0.346 0.000 0.909 126 M CB 2.908 35.386 32.600 -0.202 0.000 1.661 126 M HN 0.516 nan 8.290 nan 0.000 0.452 127 H N 2.136 121.230 119.070 0.040 0.000 2.744 127 H HA 0.300 4.856 4.556 0.000 0.000 0.339 127 H C -1.299 174.045 175.328 0.026 0.000 1.004 127 H CA -0.581 55.493 56.048 0.043 0.000 1.257 127 H CB 2.291 32.090 29.762 0.061 0.000 1.552 127 H HN 0.537 nan 8.280 nan 0.000 0.522 128 Q N 2.316 122.188 119.800 0.120 0.000 2.271 128 Q HA 0.567 4.907 4.340 0.000 0.000 0.258 128 Q C -0.581 175.489 176.000 0.116 0.000 0.936 128 Q CA -0.674 55.180 55.803 0.084 0.000 0.909 128 Q CB 1.925 30.694 28.738 0.051 0.000 1.253 128 Q HN 1.012 nan 8.270 nan 0.000 0.440 129 G N 1.604 110.469 108.800 0.108 0.000 2.474 129 G HA2 0.197 4.157 3.960 0.000 0.000 0.234 129 G HA3 0.197 4.157 3.960 0.000 0.000 0.234 129 G C -1.150 173.822 174.900 0.121 0.000 1.204 129 G CA 0.028 45.205 45.100 0.127 0.000 0.939 129 G HN 0.702 nan 8.290 nan 0.000 0.491 130 S N 0.060 115.826 115.700 0.110 0.000 2.669 130 S HA 0.564 5.034 4.470 0.000 0.000 0.270 130 S C -1.656 172.854 174.600 -0.151 0.000 1.225 130 S CA -0.546 57.659 58.200 0.008 0.000 0.991 130 S CB 2.192 65.470 63.200 0.130 0.000 0.987 130 S HN 0.216 nan 8.310 nan 0.000 0.552 131 P HA -0.074 nan 4.420 nan 0.000 0.217 131 P C 1.527 178.698 177.300 -0.215 0.000 1.148 131 P CA 1.391 64.321 63.100 -0.283 0.000 0.828 131 P CB -0.149 31.331 31.700 -0.368 0.000 0.783 132 T N -1.654 112.801 114.554 -0.164 0.000 2.942 132 T HA -0.096 4.254 4.350 0.000 0.000 0.265 132 T C 1.809 176.458 174.700 -0.085 0.000 1.062 132 T CA 1.104 63.134 62.100 -0.116 0.000 1.139 132 T CB -0.464 68.389 68.868 -0.024 0.000 0.883 132 T HN 0.117 nan 8.240 nan 0.000 0.468 133 Q N 0.106 119.878 119.800 -0.046 0.000 2.079 133 Q HA 0.008 4.348 4.340 0.000 0.000 0.200 133 Q C 2.219 178.187 176.000 -0.054 0.000 0.974 133 Q CA 1.429 57.218 55.803 -0.022 0.000 0.840 133 Q CB -0.182 28.566 28.738 0.016 0.000 0.898 133 Q HN 0.531 nan 8.270 nan 0.000 0.430 134 I N 0.717 121.241 120.570 -0.076 0.000 2.058 134 I HA -0.335 3.836 4.170 0.000 0.000 0.235 134 I C 2.484 178.520 176.117 -0.136 0.000 1.053 134 I CA 1.073 62.326 61.300 -0.078 0.000 1.313 134 I CB -0.637 37.313 38.000 -0.083 0.000 1.039 134 I HN 0.185 nan 8.210 nan 0.000 0.396 135 A N 0.506 123.175 122.820 -0.252 0.000 1.894 135 A HA -0.388 3.932 4.320 0.000 0.000 0.220 135 A C 2.199 179.594 177.584 -0.315 0.000 1.237 135 A CA 2.712 54.473 52.037 -0.461 0.000 0.660 135 A CB -1.001 17.411 19.000 -0.980 0.000 0.835 135 A HN 0.511 nan 8.150 nan 0.000 0.461 136 E N -0.303 119.800 120.200 -0.162 0.000 2.160 136 E HA -0.082 4.269 4.350 0.000 0.000 0.195 136 E C 1.978 178.599 176.600 0.035 0.000 0.991 136 E CA 1.627 58.091 56.400 0.107 0.000 0.810 136 E CB -0.431 29.332 29.700 0.105 0.000 0.742 136 E HN 0.556 nan 8.360 nan 0.000 0.466 137 A N -0.344 122.459 122.820 -0.028 0.000 1.897 137 A HA -0.078 4.242 4.320 0.000 0.000 0.215 137 A C 2.448 180.006 177.584 -0.044 0.000 1.181 137 A CA 1.336 53.343 52.037 -0.050 0.000 0.620 137 A CB -0.555 18.414 19.000 -0.051 0.000 0.821 137 A HN 0.189 nan 8.150 nan 0.000 0.443 138 V N -0.090 119.803 119.914 -0.036 0.000 2.358 138 V HA -0.200 3.920 4.120 0.000 0.000 0.246 138 V C 2.771 178.871 176.094 0.009 0.000 1.047 138 V CA 2.305 64.589 62.300 -0.028 0.000 1.035 138 V CB -0.697 31.106 31.823 -0.032 0.000 0.658 138 V HN 0.545 nan 8.190 nan 0.000 0.452 139 S N -0.524 115.225 115.700 0.081 0.000 2.368 139 S HA -0.176 4.294 4.470 0.000 0.000 0.224 139 S C 1.903 176.547 174.600 0.074 0.000 1.029 139 S CA 1.292 59.588 58.200 0.160 0.000 0.988 139 S CB -0.237 63.200 63.200 0.395 0.000 0.838 139 S HN 0.570 nan 8.310 nan 0.000 0.462 140 K N 0.325 120.745 120.400 0.034 0.000 2.439 140 K HA 0.107 4.428 4.320 0.000 0.000 0.197 140 K C 1.225 177.786 176.600 -0.065 0.000 1.041 140 K CA 0.504 56.780 56.287 -0.019 0.000 0.970 140 K CB -0.087 32.392 32.500 -0.035 0.000 0.773 140 K HN 0.440 nan 8.250 nan 0.000 0.479 141 G N 1.362 110.117 108.800 -0.075 0.000 2.136 141 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 141 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 141 G C 0.340 175.126 174.900 -0.188 0.000 0.989 141 G CA 0.295 45.324 45.100 -0.118 0.000 0.682 141 G HN 0.263 nan 8.290 nan 0.000 0.522 142 N N 0.446 119.030 118.700 -0.192 0.000 2.336 142 N HA 0.495 5.235 4.740 0.000 0.000 0.189 142 N C 0.717 176.073 175.510 -0.256 0.000 1.113 142 N CA 1.075 53.953 53.050 -0.288 0.000 0.858 142 N CB 0.528 38.880 38.487 -0.226 0.000 0.970 142 N HN 1.025 nan 8.380 nan 0.000 0.471 143 A N -0.415 122.316 122.820 -0.149 0.000 2.374 143 A HA 0.425 4.745 4.320 0.000 0.000 0.305 143 A C 0.008 177.508 177.584 -0.140 0.000 1.053 143 A CA -0.708 51.295 52.037 -0.056 0.000 0.726 143 A CB 1.259 20.260 19.000 0.001 0.000 1.229 143 A HN -0.052 nan 8.150 nan 0.000 0.431 144 D N 0.747 121.018 120.400 -0.216 0.000 2.120 144 D HA 0.070 4.710 4.640 0.000 0.000 0.202 144 D C -0.440 175.490 176.300 -0.618 0.000 0.972 144 D CA 1.910 55.591 54.000 -0.531 0.000 0.837 144 D CB 0.074 40.376 40.800 -0.831 0.000 0.989 144 D HN 0.450 nan 8.370 nan 0.000 0.469 145 F N -0.128 119.791 119.950 -0.052 0.000 2.565 145 F HA 0.562 5.089 4.527 0.000 0.000 0.313 145 F C -0.033 175.750 175.800 -0.028 0.000 1.091 145 F CA -1.504 56.483 58.000 -0.021 0.000 0.915 145 F CB 1.850 40.795 39.000 -0.092 0.000 1.208 145 F HN -0.256 nan 8.300 nan 0.000 0.453 146 A N 3.486 126.433 122.820 0.212 0.000 2.337 146 A HA 0.911 5.231 4.320 0.000 0.000 0.329 146 A C -0.954 176.665 177.584 0.059 0.000 1.146 146 A CA -0.598 51.488 52.037 0.083 0.000 0.800 146 A CB 0.755 19.769 19.000 0.023 0.000 1.220 146 A HN 0.711 nan 8.150 nan 0.000 0.472 147 I N 1.483 122.055 120.570 0.002 0.000 2.468 147 I HA 0.627 4.797 4.170 0.000 0.000 0.284 147 I C 0.076 176.184 176.117 -0.014 0.000 1.038 147 I CA -0.025 61.255 61.300 -0.033 0.000 1.083 147 I CB 1.674 39.577 38.000 -0.162 0.000 1.223 147 I HN 0.849 nan 8.210 nan 0.000 0.443 148 A N 3.754 126.571 122.820 -0.005 0.000 2.566 148 A HA 0.628 4.949 4.320 0.000 0.000 0.290 148 A C 0.009 177.597 177.584 0.006 0.000 1.071 148 A CA -0.385 51.649 52.037 -0.005 0.000 0.658 148 A CB 1.489 20.464 19.000 -0.042 0.000 1.285 148 A HN 0.506 nan 8.150 nan 0.000 0.427 149 T N 0.519 115.101 114.554 0.047 0.000 2.983 149 T HA 0.100 4.451 4.350 0.000 0.000 0.250 149 T C 0.491 175.196 174.700 0.009 0.000 1.037 149 T CA 0.880 63.035 62.100 0.091 0.000 1.142 149 T CB -0.101 68.956 68.868 0.314 0.000 0.876 149 T HN 0.602 nan 8.240 nan 0.000 0.455 150 E N 1.698 121.882 120.200 -0.027 0.000 2.366 150 E HA 0.512 4.863 4.350 0.000 0.000 0.266 150 E C -0.008 176.537 176.600 -0.091 0.000 1.051 150 E CA -0.267 56.091 56.400 -0.069 0.000 0.884 150 E CB 0.980 30.606 29.700 -0.123 0.000 1.006 150 E HN 0.346 nan 8.360 nan 0.000 0.417 151 A N 3.299 126.065 122.820 -0.090 0.000 2.448 151 A HA 0.242 4.562 4.320 0.000 0.000 0.239 151 A C 0.471 177.968 177.584 -0.145 0.000 1.080 151 A CA -0.099 51.877 52.037 -0.102 0.000 0.779 151 A CB 0.263 19.212 19.000 -0.085 0.000 1.026 151 A HN 0.570 nan 8.150 nan 0.000 0.499 152 L N -0.333 120.793 121.223 -0.161 0.000 2.751 152 L HA 0.318 4.658 4.340 0.000 0.000 0.241 152 L C 0.338 177.049 176.870 -0.265 0.000 1.146 152 L CA -0.792 53.904 54.840 -0.240 0.000 0.879 152 L CB 0.086 42.033 42.059 -0.187 0.000 1.687 152 L HN 0.817 nan 8.230 nan 0.000 0.527 153 H N -0.341 118.556 119.070 -0.288 0.000 2.732 153 H HA 0.027 4.583 4.556 0.000 0.000 0.351 153 H C 0.471 175.530 175.328 -0.448 0.000 1.090 153 H CA -0.665 55.070 56.048 -0.522 0.000 1.431 153 H CB 1.139 30.285 29.762 -1.027 0.000 1.447 153 H HN 0.255 nan 8.280 nan 0.000 0.582 154 L N 2.724 123.804 121.223 -0.238 0.000 2.291 154 L HA -0.162 4.178 4.340 0.000 0.000 0.214 154 L C 1.614 178.455 176.870 -0.048 0.000 1.120 154 L CA 1.068 55.839 54.840 -0.115 0.000 0.799 154 L CB -0.707 41.321 42.059 -0.052 0.000 0.925 154 L HN 0.740 nan 8.230 nan 0.000 0.446 155 Y N -2.563 117.748 120.300 0.018 0.000 2.583 155 Y HA 0.217 4.768 4.550 0.000 0.000 0.293 155 Y C 0.582 176.477 175.900 -0.008 0.000 1.157 155 Y CA -1.281 56.812 58.100 -0.013 0.000 1.315 155 Y CB -1.284 37.146 38.460 -0.050 0.000 1.021 155 Y HN 0.036 nan 8.280 nan 0.000 0.536 156 D N 1.286 121.760 120.400 0.124 0.000 2.312 156 D HA 0.037 4.677 4.640 0.000 0.000 0.248 156 D C -0.813 175.509 176.300 0.037 0.000 1.086 156 D CA -0.200 53.871 54.000 0.119 0.000 0.948 156 D CB 1.119 41.959 40.800 0.067 0.000 1.162 156 D HN 0.185 nan 8.370 nan 0.000 0.446 157 D N 1.538 121.952 120.400 0.023 0.000 2.494 157 D HA 0.228 4.868 4.640 0.000 0.000 0.217 157 D C -0.797 175.476 176.300 -0.046 0.000 1.153 157 D CA -0.245 53.749 54.000 -0.010 0.000 0.954 157 D CB -0.389 40.408 40.800 -0.005 0.000 1.034 157 D HN 0.172 nan 8.370 nan 0.000 0.518 158 L N 2.232 123.410 121.223 -0.074 0.000 2.334 158 L HA 0.543 4.883 4.340 0.000 0.000 0.273 158 L C -0.162 176.584 176.870 -0.206 0.000 1.013 158 L CA -1.383 53.376 54.840 -0.136 0.000 0.816 158 L CB 2.189 44.176 42.059 -0.121 0.000 1.278 158 L HN -0.050 nan 8.230 nan 0.000 0.431 159 V N 3.510 123.185 119.914 -0.398 0.000 2.394 159 V HA 0.429 4.549 4.120 0.000 0.000 0.282 159 V C 0.068 175.887 176.094 -0.460 0.000 1.031 159 V CA -0.341 61.669 62.300 -0.484 0.000 0.881 159 V CB 1.462 32.805 31.823 -0.801 0.000 0.982 159 V HN 0.583 nan 8.190 nan 0.000 0.451 160 M N 6.908 126.359 119.600 -0.248 0.000 2.181 160 M HA 0.570 5.050 4.480 0.000 0.000 0.323 160 M C -1.015 175.195 176.300 -0.150 0.000 1.004 160 M CA -0.259 54.933 55.300 -0.180 0.000 0.941 160 M CB 1.607 34.129 32.600 -0.130 0.000 1.579 160 M HN 0.364 nan 8.290 nan 0.000 0.427 161 L N 5.401 126.542 121.223 -0.136 0.000 2.346 161 L HA 0.636 4.976 4.340 0.000 0.000 0.274 161 L C -2.157 174.548 176.870 -0.276 0.000 1.007 161 L CA -1.901 52.815 54.840 -0.206 0.000 0.818 161 L CB 2.243 44.265 42.059 -0.061 0.000 1.284 161 L HN 0.365 nan 8.230 nan 0.000 0.424 162 P HA 0.154 nan 4.420 nan 0.000 0.281 162 P C -0.394 176.813 177.300 -0.154 0.000 1.252 162 P CA -0.435 62.442 63.100 -0.372 0.000 0.778 162 P CB 1.784 33.173 31.700 -0.519 0.000 0.895 163 C N 2.834 122.074 119.300 -0.101 0.000 2.519 163 C HA 0.268 4.728 4.460 0.000 0.000 0.297 163 C C 0.534 175.571 174.990 0.079 0.000 1.414 163 C CA 0.506 59.563 59.018 0.066 0.000 1.893 163 C CB -0.782 27.015 27.740 0.095 0.000 2.134 163 C HN 0.703 nan 8.230 nan 0.000 0.580 164 Y N -1.733 118.489 120.300 -0.130 0.000 2.656 164 Y HA 0.684 5.234 4.550 0.000 0.000 0.334 164 Y C -0.831 174.966 175.900 -0.172 0.000 1.179 164 Y CA -1.184 56.799 58.100 -0.194 0.000 1.050 164 Y CB 0.132 38.533 38.460 -0.097 0.000 1.308 164 Y HN 0.078 nan 8.280 nan 0.000 0.456 165 H N 1.947 121.122 119.070 0.174 0.000 2.483 165 H HA 0.446 5.002 4.556 0.000 0.000 0.338 165 H C -0.678 174.854 175.328 0.339 0.000 1.152 165 H CA -0.596 55.450 56.048 -0.003 0.000 1.264 165 H CB 1.487 31.156 29.762 -0.155 0.000 1.510 165 H HN 0.902 nan 8.280 nan 0.000 0.530 166 W N 1.788 123.231 121.300 0.238 0.000 3.146 166 W HA 0.419 5.079 4.660 -0.000 0.000 0.319 166 W C -1.541 175.089 176.519 0.185 0.000 1.258 166 W CA -0.650 56.833 57.345 0.231 0.000 1.189 166 W CB 1.497 31.126 29.460 0.282 0.000 1.412 166 W HN 0.361 nan 8.180 nan 0.000 0.567 167 N N 0.754 119.726 118.700 0.454 0.000 2.697 167 N HA 0.515 5.255 4.740 0.000 0.000 0.272 167 N C -1.194 174.596 175.510 0.467 0.000 1.381 167 N CA -0.751 52.471 53.050 0.287 0.000 0.797 167 N CB 2.375 40.987 38.487 0.208 0.000 1.523 167 N HN 0.419 nan 8.380 nan 0.000 0.518 168 R N 0.016 120.718 120.500 0.337 0.000 2.490 168 R HA 0.474 4.814 4.340 0.000 0.000 0.278 168 R C -0.168 176.286 176.300 0.256 0.000 1.069 168 R CA -0.134 56.148 56.100 0.303 0.000 1.080 168 R CB 0.624 30.974 30.300 0.083 0.000 1.030 168 R HN 0.362 nan 8.270 nan 0.000 0.491 169 S N 1.585 117.395 115.700 0.184 0.000 2.664 169 S HA 0.538 5.008 4.470 0.000 0.000 0.304 169 S C -0.566 174.098 174.600 0.106 0.000 1.099 169 S CA -0.690 57.586 58.200 0.126 0.000 1.003 169 S CB 1.125 64.363 63.200 0.063 0.000 1.092 169 S HN 0.279 nan 8.310 nan 0.000 0.525 170 I N 2.420 123.036 120.570 0.077 0.000 2.339 170 I HA 0.466 4.636 4.170 0.000 0.000 0.290 170 I C -0.432 175.665 176.117 -0.033 0.000 0.994 170 I CA -0.553 60.768 61.300 0.035 0.000 1.191 170 I CB 1.014 39.036 38.000 0.036 0.000 1.343 170 I HN 0.246 nan 8.210 nan 0.000 0.458 171 V N 7.347 127.217 119.914 -0.074 0.000 2.604 171 V HA 0.735 4.855 4.120 0.000 0.000 0.305 171 V C -0.147 175.845 176.094 -0.169 0.000 1.043 171 V CA -0.470 61.768 62.300 -0.103 0.000 0.888 171 V CB 2.688 34.456 31.823 -0.091 0.000 0.995 171 V HN 0.589 nan 8.190 nan 0.000 0.429 172 V N 1.587 121.396 119.914 -0.175 0.000 3.182 172 V HA 0.811 4.931 4.120 0.000 0.000 0.308 172 V C -0.159 175.865 176.094 -0.116 0.000 1.240 172 V CA -0.554 61.602 62.300 -0.240 0.000 1.063 172 V CB 1.857 33.407 31.823 -0.455 0.000 1.076 172 V HN 0.852 nan 8.190 nan 0.000 0.446 173 T N -1.975 112.539 114.554 -0.066 0.000 2.874 173 T HA 0.530 4.880 4.350 0.000 0.000 0.281 173 T C -1.918 172.796 174.700 0.022 0.000 0.994 173 T CA -1.425 60.667 62.100 -0.014 0.000 1.015 173 T CB 1.131 70.005 68.868 0.009 0.000 1.028 173 T HN 0.597 nan 8.240 nan 0.000 0.523 174 P HA -0.078 nan 4.420 nan 0.000 0.220 174 P C 1.307 178.626 177.300 0.032 0.000 1.148 174 P CA 0.809 63.919 63.100 0.016 0.000 0.803 174 P CB 0.040 31.743 31.700 0.005 0.000 0.782 175 E N -2.021 118.202 120.200 0.039 0.000 2.481 175 E HA -0.090 4.260 4.350 0.000 0.000 0.195 175 E C 0.727 177.354 176.600 0.046 0.000 1.047 175 E CA 0.206 56.626 56.400 0.034 0.000 0.867 175 E CB -0.757 28.957 29.700 0.024 0.000 0.858 175 E HN 0.413 nan 8.360 nan 0.000 0.513 176 H N 2.440 121.495 119.070 -0.024 0.000 2.707 176 H HA 0.041 4.597 4.556 0.000 0.000 0.359 176 H C -1.478 173.833 175.328 -0.029 0.000 1.113 176 H CA -1.391 54.638 56.048 -0.032 0.000 1.422 176 H CB 1.588 31.306 29.762 -0.073 0.000 1.443 176 H HN -0.201 nan 8.280 nan 0.000 0.591 177 P HA -0.144 nan 4.420 nan 0.000 0.217 177 P C 1.635 178.974 177.300 0.066 0.000 1.148 177 P CA 1.086 64.138 63.100 -0.081 0.000 0.828 177 P CB 0.220 31.857 31.700 -0.104 0.000 0.783 178 L N -1.434 119.937 121.223 0.248 0.000 2.395 178 L HA 0.033 4.373 4.340 0.000 0.000 0.218 178 L C 2.455 179.361 176.870 0.061 0.000 1.130 178 L CA 0.742 55.651 54.840 0.116 0.000 0.826 178 L CB -0.983 41.071 42.059 -0.009 0.000 0.941 178 L HN -0.067 nan 8.230 nan 0.000 0.451 179 A N 0.579 123.448 122.820 0.081 0.000 1.986 179 A HA -0.217 4.103 4.320 0.000 0.000 0.220 179 A C 2.259 179.854 177.584 0.019 0.000 1.171 179 A CA 2.330 54.387 52.037 0.033 0.000 0.640 179 A CB -0.719 18.307 19.000 0.043 0.000 0.811 179 A HN 0.505 nan 8.150 nan 0.000 0.451 180 T N -4.133 110.436 114.554 0.025 0.000 3.069 180 T HA 0.251 4.601 4.350 0.000 0.000 0.252 180 T C 1.367 176.076 174.700 0.015 0.000 1.053 180 T CA 0.655 62.765 62.100 0.016 0.000 0.964 180 T CB 0.164 69.041 68.868 0.015 0.000 1.005 180 T HN 0.417 nan 8.240 nan 0.000 0.532 181 K N 0.637 121.049 120.400 0.019 0.000 2.305 181 K HA 0.246 4.566 4.320 0.000 0.000 0.199 181 K C 2.081 178.687 176.600 0.011 0.000 1.047 181 K CA 0.763 57.061 56.287 0.019 0.000 0.976 181 K CB -0.492 32.025 32.500 0.029 0.000 0.765 181 K HN 0.502 nan 8.250 nan 0.000 0.474 182 G N 0.134 108.937 108.800 0.006 0.000 2.746 182 G HA2 -0.302 3.658 3.960 0.000 0.000 0.236 182 G HA3 -0.302 3.658 3.960 0.000 0.000 0.236 182 G C 0.323 175.224 174.900 0.001 0.000 1.172 182 G CA 0.870 45.971 45.100 0.002 0.000 0.736 182 G HN 0.385 nan 8.290 nan 0.000 0.519 183 S N -1.035 114.666 115.700 0.003 0.000 2.546 183 S HA 0.705 5.175 4.470 0.000 0.000 0.274 183 S C -0.307 174.294 174.600 0.002 0.000 1.121 183 S CA -0.024 58.176 58.200 -0.000 0.000 0.887 183 S CB 2.313 65.510 63.200 -0.004 0.000 1.094 183 S HN 1.373 nan 8.310 nan 0.000 0.474 184 V N 1.101 121.013 119.914 -0.004 0.000 2.960 184 V HA 0.899 5.019 4.120 0.000 0.000 0.315 184 V C 0.042 176.119 176.094 -0.029 0.000 1.087 184 V CA -1.014 61.288 62.300 0.002 0.000 0.982 184 V CB 1.537 33.369 31.823 0.015 0.000 1.039 184 V HN 0.902 nan 8.190 nan 0.000 0.437 185 S N 1.203 116.888 115.700 -0.026 0.000 2.722 185 S HA 0.572 5.042 4.470 0.000 0.000 0.292 185 S C 0.886 175.427 174.600 -0.099 0.000 1.135 185 S CA -0.496 57.660 58.200 -0.074 0.000 1.003 185 S CB 1.724 64.893 63.200 -0.051 0.000 1.067 185 S HN 0.875 nan 8.310 nan 0.000 0.546 186 I N 0.503 120.955 120.570 -0.196 0.000 2.361 186 I HA -0.149 4.021 4.170 0.000 0.000 0.251 186 I C 2.000 178.024 176.117 -0.155 0.000 1.133 186 I CA 1.523 62.642 61.300 -0.300 0.000 1.413 186 I CB -0.171 37.544 38.000 -0.475 0.000 1.073 186 I HN 0.780 nan 8.210 nan 0.000 0.424 187 E N 0.660 120.811 120.200 -0.081 0.000 2.106 187 E HA -0.222 4.128 4.350 0.000 0.000 0.192 187 E C 1.998 178.629 176.600 0.052 0.000 0.984 187 E CA 1.208 57.603 56.400 -0.008 0.000 0.806 187 E CB -0.010 29.681 29.700 -0.013 0.000 0.750 187 E HN 0.525 nan 8.360 nan 0.000 0.458 188 E N 0.030 120.269 120.200 0.066 0.000 2.046 188 E HA -0.146 4.204 4.350 0.000 0.000 0.190 188 E C 1.904 178.669 176.600 0.275 0.000 0.982 188 E CA 0.526 57.016 56.400 0.151 0.000 0.800 188 E CB -0.061 29.732 29.700 0.156 0.000 0.756 188 E HN 0.080 nan 8.360 nan 0.000 0.449 189 L N 1.081 122.439 121.223 0.225 0.000 2.079 189 L HA -0.157 4.183 4.340 0.000 0.000 0.210 189 L C 2.133 179.255 176.870 0.421 0.000 1.081 189 L CA 1.969 57.011 54.840 0.336 0.000 0.752 189 L CB -0.656 41.538 42.059 0.225 0.000 0.896 189 L HN 0.067 nan 8.230 nan 0.000 0.433 190 A N -0.747 122.298 122.820 0.375 0.000 2.131 190 A HA -0.231 4.089 4.320 0.000 0.000 0.220 190 A C 1.877 179.570 177.584 0.182 0.000 1.158 190 A CA 1.548 53.823 52.037 0.397 0.000 0.665 190 A CB -0.638 18.586 19.000 0.372 0.000 0.795 190 A HN 0.781 nan 8.150 nan 0.000 0.460 191 Q N -1.959 117.889 119.800 0.079 0.000 2.280 191 Q HA 0.297 4.637 4.340 0.000 0.000 0.202 191 Q C -0.788 174.990 176.000 -0.369 0.000 0.903 191 Q CA -0.026 55.686 55.803 -0.152 0.000 0.948 191 Q CB -0.205 28.372 28.738 -0.267 0.000 1.058 191 Q HN 0.683 nan 8.270 nan 0.000 0.493 192 Y N 0.954 121.320 120.300 0.110 0.000 2.549 192 Y HA 0.468 5.019 4.550 0.001 0.000 0.339 192 Y C -2.353 173.595 175.900 0.079 0.000 1.053 192 Y CA -3.307 54.858 58.100 0.108 0.000 1.105 192 Y CB 1.176 39.723 38.460 0.146 0.000 1.258 192 Y HN -0.082 nan 8.280 nan 0.000 0.478 193 P HA 0.138 nan 4.420 nan 0.000 0.271 193 P C -0.947 176.432 177.300 0.132 0.000 1.216 193 P CA 0.305 63.487 63.100 0.138 0.000 0.771 193 P CB 0.894 32.666 31.700 0.120 0.000 0.864 194 L N 3.045 124.314 121.223 0.076 0.000 2.331 194 L HA 0.568 4.908 4.340 0.000 0.000 0.275 194 L C -0.092 176.789 176.870 0.020 0.000 1.022 194 L CA -1.225 53.642 54.840 0.045 0.000 0.812 194 L CB 2.107 44.179 42.059 0.021 0.000 1.257 194 L HN 0.091 nan 8.230 nan 0.000 0.435 195 V N 1.359 121.260 119.914 -0.022 0.000 2.483 195 V HA 0.695 4.815 4.120 0.000 0.000 0.297 195 V C -0.154 175.861 176.094 -0.132 0.000 1.027 195 V CA -0.237 62.026 62.300 -0.062 0.000 0.855 195 V CB 1.718 33.442 31.823 -0.166 0.000 0.995 195 V HN 0.924 nan 8.190 nan 0.000 0.424 196 T N 2.785 117.261 114.554 -0.130 0.000 2.653 196 T HA 0.513 4.863 4.350 0.000 0.000 0.306 196 T C -1.585 172.973 174.700 -0.237 0.000 1.426 196 T CA -0.434 61.509 62.100 -0.261 0.000 1.008 196 T CB 0.886 69.667 68.868 -0.145 0.000 1.692 196 T HN 0.312 nan 8.240 nan 0.000 0.483 197 Y N 1.479 121.768 120.300 -0.019 0.000 2.480 197 Y HA 0.415 4.966 4.550 0.000 0.000 0.338 197 Y C 1.556 177.398 175.900 -0.096 0.000 1.220 197 Y CA 0.149 58.234 58.100 -0.025 0.000 1.430 197 Y CB 0.423 38.928 38.460 0.075 0.000 1.311 197 Y HN 0.525 nan 8.280 nan 0.000 0.575 198 T N 2.220 116.796 114.554 0.035 0.000 2.754 198 T HA 0.269 4.619 4.350 0.000 0.000 0.286 198 T C -0.293 174.441 174.700 0.057 0.000 0.997 198 T CA -0.743 61.284 62.100 -0.123 0.000 0.982 198 T CB 0.100 68.883 68.868 -0.142 0.000 1.027 198 T HN 0.266 nan 8.240 nan 0.000 0.529 199 F N 1.331 121.383 119.950 0.171 0.000 2.623 199 F HA 0.334 4.860 4.527 -0.000 0.000 0.383 199 F C 1.872 177.832 175.800 0.265 0.000 1.077 199 F CA 1.011 59.119 58.000 0.180 0.000 1.268 199 F CB -0.463 38.608 39.000 0.119 0.000 1.053 199 F HN 0.801 nan 8.300 nan 0.000 0.571 200 G N 1.899 110.927 108.800 0.380 0.000 2.176 200 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 200 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 200 G C -0.290 174.630 174.900 0.033 0.000 0.979 200 G CA -0.574 44.635 45.100 0.183 0.000 0.641 200 G HN 0.436 nan 8.290 nan 0.000 0.530 201 F N 0.959 120.947 119.950 0.064 0.000 2.495 201 F HA 0.558 5.085 4.527 0.000 0.000 0.327 201 F C 1.366 177.074 175.800 -0.153 0.000 1.103 201 F CA 0.101 58.091 58.000 -0.017 0.000 0.949 201 F CB 1.906 40.918 39.000 0.020 0.000 1.142 201 F HN 0.098 nan 8.300 nan 0.000 0.457 202 T N 2.720 117.222 114.554 -0.087 0.000 3.290 202 T HA -0.101 4.249 4.350 0.000 0.000 0.422 202 T C 1.005 175.717 174.700 0.019 0.000 0.771 202 T CA 1.066 63.049 62.100 -0.194 0.000 2.100 202 T CB -1.627 66.670 68.868 -0.951 0.000 1.676 202 T HN 1.493 nan 8.240 nan 0.000 0.613 203 G N 0.773 109.655 108.800 0.136 0.000 2.179 203 G HA2 -0.400 3.560 3.960 0.000 0.000 0.257 203 G HA3 -0.400 3.560 3.960 0.000 0.000 0.257 203 G C 0.883 175.838 174.900 0.091 0.000 1.010 203 G CA 1.056 46.217 45.100 0.101 0.000 0.736 203 G HN 0.832 nan 8.290 nan 0.000 0.513 204 R N 1.724 122.304 120.500 0.133 0.000 2.117 204 R HA -0.116 4.224 4.340 0.000 0.000 0.243 204 R C 2.808 179.194 176.300 0.143 0.000 1.143 204 R CA 2.820 59.023 56.100 0.172 0.000 0.968 204 R CB -0.793 29.636 30.300 0.214 0.000 0.863 204 R HN 0.886 nan 8.270 nan 0.000 0.444 205 S N -0.025 115.757 115.700 0.137 0.000 2.442 205 S HA -0.087 4.383 4.470 0.000 0.000 0.236 205 S C 1.416 176.086 174.600 0.117 0.000 1.007 205 S CA 0.958 59.241 58.200 0.138 0.000 0.965 205 S CB -0.242 63.020 63.200 0.103 0.000 0.773 205 S HN 0.358 nan 8.310 nan 0.000 0.504 206 E N 1.290 121.532 120.200 0.070 0.000 2.204 206 E HA 0.029 4.379 4.350 0.000 0.000 0.194 206 E C 1.957 178.668 176.600 0.185 0.000 0.989 206 E CA 0.663 57.112 56.400 0.082 0.000 0.824 206 E CB -0.453 29.244 29.700 -0.006 0.000 0.756 206 E HN 0.620 nan 8.360 nan 0.000 0.477 207 L N 1.215 122.501 121.223 0.105 0.000 2.044 207 L HA -0.134 4.206 4.340 0.000 0.000 0.205 207 L C 1.788 178.951 176.870 0.487 0.000 1.075 207 L CA 1.531 56.537 54.840 0.277 0.000 0.747 207 L CB -0.071 42.054 42.059 0.110 0.000 0.903 207 L HN -0.079 nan 8.230 nan 0.000 0.435 208 D N -0.813 119.773 120.400 0.311 0.000 2.144 208 D HA -0.169 4.471 4.640 0.000 0.000 0.199 208 D C 1.989 178.458 176.300 0.282 0.000 0.984 208 D CA 1.853 56.028 54.000 0.292 0.000 0.834 208 D CB -0.007 40.933 40.800 0.233 0.000 0.955 208 D HN 0.416 nan 8.370 nan 0.000 0.465 209 T N 1.116 115.808 114.554 0.231 0.000 2.708 209 T HA -0.125 4.225 4.350 0.000 0.000 0.266 209 T C 2.110 176.915 174.700 0.175 0.000 1.037 209 T CA 1.510 63.713 62.100 0.172 0.000 1.146 209 T CB -0.244 68.700 68.868 0.126 0.000 0.865 209 T HN 0.182 nan 8.240 nan 0.000 0.435 210 A N 0.627 123.581 122.820 0.223 0.000 1.908 210 A HA -0.032 4.288 4.320 0.000 0.000 0.218 210 A C 2.016 179.607 177.584 0.012 0.000 1.181 210 A CA 1.434 53.528 52.037 0.094 0.000 0.627 210 A CB -1.004 18.054 19.000 0.096 0.000 0.818 210 A HN 0.463 nan 8.150 nan 0.000 0.445 211 F N 0.229 120.255 119.950 0.128 0.000 2.084 211 F HA -0.142 4.385 4.527 0.000 0.000 0.296 211 F C 2.306 178.147 175.800 0.067 0.000 1.111 211 F CA 1.908 59.964 58.000 0.094 0.000 1.224 211 F CB -0.638 38.435 39.000 0.122 0.000 0.991 211 F HN 0.290 nan 8.300 nan 0.000 0.471 212 N N -0.249 118.609 118.700 0.264 0.000 2.069 212 N HA -0.203 4.537 4.740 0.000 0.000 0.191 212 N C 1.890 177.458 175.510 0.096 0.000 1.031 212 N CA 1.055 54.199 53.050 0.158 0.000 0.852 212 N CB -0.175 38.395 38.487 0.137 0.000 1.018 212 N HN 0.201 nan 8.380 nan 0.000 0.423 213 R N 0.493 121.036 120.500 0.072 0.000 2.105 213 R HA -0.069 4.271 4.340 0.000 0.000 0.239 213 R C 1.954 178.260 176.300 0.010 0.000 1.135 213 R CA 1.298 57.415 56.100 0.028 0.000 0.967 213 R CB -0.185 30.119 30.300 0.006 0.000 0.861 213 R HN 0.229 nan 8.270 nan 0.000 0.442 214 A N -0.194 122.626 122.820 0.000 0.000 2.208 214 A HA 0.177 4.497 4.320 0.000 0.000 0.209 214 A C 1.350 178.947 177.584 0.022 0.000 1.161 214 A CA 0.754 52.779 52.037 -0.021 0.000 0.782 214 A CB -0.055 18.894 19.000 -0.086 0.000 0.816 214 A HN 0.459 nan 8.150 nan 0.000 0.477 215 G N -1.139 107.694 108.800 0.055 0.000 2.176 215 G HA2 -0.218 3.742 3.960 0.000 0.000 0.252 215 G HA3 -0.218 3.742 3.960 0.000 0.000 0.252 215 G C -0.051 174.904 174.900 0.093 0.000 1.024 215 G CA 0.606 45.745 45.100 0.065 0.000 0.755 215 G HN 0.478 nan 8.290 nan 0.000 0.507 216 L N -0.079 121.238 121.223 0.156 0.000 2.330 216 L HA 0.795 5.135 4.340 0.000 0.000 0.271 216 L C 0.684 177.717 176.870 0.272 0.000 1.013 216 L CA -0.495 54.481 54.840 0.227 0.000 0.816 216 L CB 2.274 44.520 42.059 0.312 0.000 1.287 216 L HN 0.257 nan 8.230 nan 0.000 0.435 217 T N 0.409 115.069 114.554 0.178 0.000 2.770 217 T HA 0.536 4.886 4.350 0.000 0.000 0.283 217 T C -2.600 172.056 174.700 -0.073 0.000 0.988 217 T CA -1.942 60.191 62.100 0.056 0.000 0.957 217 T CB 1.422 70.310 68.868 0.034 0.000 0.930 217 T HN 0.216 nan 8.240 nan 0.000 0.443 218 P HA 0.277 nan 4.420 nan 0.000 0.276 218 P C -0.577 176.581 177.300 -0.236 0.000 1.230 218 P CA -0.480 62.245 63.100 -0.626 0.000 0.776 218 P CB 0.500 31.587 31.700 -1.023 0.000 0.888 219 R N 3.826 124.251 120.500 -0.124 0.000 3.171 219 R HA 0.311 4.651 4.340 0.000 0.000 0.241 219 R C -0.366 175.907 176.300 -0.044 0.000 1.421 219 R CA -0.275 55.795 56.100 -0.051 0.000 1.444 219 R CB -1.214 29.085 30.300 -0.001 0.000 1.247 219 R HN 0.410 nan 8.270 nan 0.000 0.636 220 I N 4.766 125.289 120.570 -0.078 0.000 2.363 220 I HA -0.001 4.169 4.170 0.000 0.000 0.292 220 I C 1.334 177.429 176.117 -0.037 0.000 1.075 220 I CA -0.361 60.898 61.300 -0.068 0.000 1.333 220 I CB 1.577 39.509 38.000 -0.114 0.000 1.415 220 I HN 0.458 nan 8.210 nan 0.000 0.502 221 V N 4.144 124.063 119.914 0.009 0.000 3.471 221 V HA 0.237 4.357 4.120 0.000 0.000 0.258 221 V C 0.132 176.243 176.094 0.028 0.000 1.192 221 V CA 0.424 62.737 62.300 0.022 0.000 1.116 221 V CB -0.141 31.719 31.823 0.061 0.000 0.792 221 V HN 0.523 nan 8.190 nan 0.000 0.459 222 F N 2.304 122.182 119.950 -0.119 0.000 2.653 222 F HA 0.683 5.210 4.527 -0.000 0.000 0.327 222 F C -0.267 175.427 175.800 -0.176 0.000 1.195 222 F CA -0.464 57.440 58.000 -0.160 0.000 0.993 222 F CB 1.600 40.502 39.000 -0.164 0.000 1.259 222 F HN 0.148 nan 8.300 nan 0.000 0.478 223 T N 2.398 116.931 114.554 -0.034 0.000 2.912 223 T HA 0.995 5.345 4.350 0.000 0.000 0.288 223 T C -0.669 174.039 174.700 0.012 0.000 1.030 223 T CA -0.558 61.524 62.100 -0.030 0.000 1.020 223 T CB 1.950 70.711 68.868 -0.178 0.000 1.056 223 T HN 1.061 nan 8.240 nan 0.000 0.480 224 A N 0.822 123.640 122.820 -0.004 0.000 2.594 224 A HA 0.737 5.057 4.320 0.000 0.000 0.291 224 A C 0.734 178.228 177.584 -0.150 0.000 1.105 224 A CA -0.357 51.670 52.037 -0.015 0.000 0.694 224 A CB 1.029 20.091 19.000 0.103 0.000 1.291 224 A HN 1.167 nan 8.150 nan 0.000 0.410 225 T N -2.423 111.975 114.554 -0.260 0.000 3.086 225 T HA 0.381 4.731 4.350 0.000 0.000 0.250 225 T C -0.018 174.593 174.700 -0.148 0.000 1.074 225 T CA 0.921 62.702 62.100 -0.532 0.000 0.988 225 T CB -0.943 67.429 68.868 -0.827 0.000 0.988 225 T HN 0.911 nan 8.240 nan 0.000 0.530 226 D N -1.132 119.214 120.400 -0.089 0.000 2.609 226 D HA 0.630 5.270 4.640 0.000 0.000 0.239 226 D C 0.920 177.158 176.300 -0.103 0.000 1.229 226 D CA -0.647 53.236 54.000 -0.196 0.000 0.808 226 D CB 1.023 41.382 40.800 -0.736 0.000 1.448 226 D HN -0.085 nan 8.370 nan 0.000 0.433 227 A N 0.616 123.443 122.820 0.011 0.000 2.015 227 A HA -0.128 4.192 4.320 0.000 0.000 0.219 227 A C 1.493 179.109 177.584 0.053 0.000 1.163 227 A CA 1.296 53.378 52.037 0.075 0.000 0.646 227 A CB -0.627 18.523 19.000 0.249 0.000 0.806 227 A HN 0.668 nan 8.150 nan 0.000 0.448 228 D N -0.203 120.239 120.400 0.070 0.000 2.144 228 D HA -0.098 4.542 4.640 0.000 0.000 0.200 228 D C 2.025 178.336 176.300 0.019 0.000 0.978 228 D CA 1.359 55.414 54.000 0.093 0.000 0.833 228 D CB -0.111 40.778 40.800 0.148 0.000 0.961 228 D HN 0.240 nan 8.370 nan 0.000 0.470 229 V N 1.421 121.334 119.914 -0.001 0.000 2.358 229 V HA -0.200 3.920 4.120 0.000 0.000 0.246 229 V C 2.535 178.599 176.094 -0.051 0.000 1.047 229 V CA 0.967 63.297 62.300 0.051 0.000 1.035 229 V CB -0.247 31.632 31.823 0.094 0.000 0.658 229 V HN 0.159 nan 8.190 nan 0.000 0.452 230 I N -0.441 120.042 120.570 -0.144 0.000 2.163 230 I HA -0.279 3.891 4.170 0.000 0.000 0.243 230 I C 2.545 178.531 176.117 -0.217 0.000 1.085 230 I CA 1.728 62.863 61.300 -0.275 0.000 1.347 230 I CB -0.393 37.428 38.000 -0.299 0.000 1.044 230 I HN 0.247 nan 8.210 nan 0.000 0.408 231 K N 0.020 120.339 120.400 -0.134 0.000 2.148 231 K HA -0.105 4.215 4.320 0.000 0.000 0.204 231 K C 2.078 178.596 176.600 -0.137 0.000 1.050 231 K CA 1.612 57.829 56.287 -0.117 0.000 0.942 231 K CB -0.216 32.246 32.500 -0.063 0.000 0.724 231 K HN 0.322 nan 8.250 nan 0.000 0.446 232 T N 0.402 114.870 114.554 -0.144 0.000 2.684 232 T HA -0.170 4.180 4.350 0.000 0.000 0.267 232 T C 1.402 175.836 174.700 -0.443 0.000 1.036 232 T CA 1.479 63.421 62.100 -0.264 0.000 1.148 232 T CB -0.267 68.437 68.868 -0.273 0.000 0.863 232 T HN 0.244 nan 8.240 nan 0.000 0.436 233 Y N 0.176 120.295 120.300 -0.301 0.000 2.500 233 Y HA 0.213 4.763 4.550 0.000 0.000 0.270 233 Y C 2.258 178.009 175.900 -0.248 0.000 1.134 233 Y CA -0.386 57.532 58.100 -0.303 0.000 1.293 233 Y CB -0.233 37.878 38.460 -0.582 0.000 1.063 233 Y HN -0.003 nan 8.280 nan 0.000 0.534 234 V N 0.024 119.853 119.914 -0.142 0.000 2.427 234 V HA -0.277 3.843 4.120 0.000 0.000 0.248 234 V C 2.242 178.282 176.094 -0.091 0.000 1.051 234 V CA 1.758 63.991 62.300 -0.113 0.000 1.048 234 V CB -0.372 31.371 31.823 -0.133 0.000 0.666 234 V HN 0.328 nan 8.190 nan 0.000 0.456 235 R N -0.400 120.030 120.500 -0.116 0.000 2.096 235 R HA -0.057 4.284 4.340 0.000 0.000 0.235 235 R C 2.093 178.342 176.300 -0.086 0.000 1.127 235 R CA 1.188 57.229 56.100 -0.098 0.000 0.968 235 R CB -0.296 29.933 30.300 -0.119 0.000 0.861 235 R HN 0.414 nan 8.270 nan 0.000 0.440 236 L N -0.397 120.756 121.223 -0.117 0.000 2.610 236 L HA 0.065 4.406 4.340 0.000 0.000 0.232 236 L C 0.962 177.831 176.870 -0.002 0.000 1.149 236 L CA 0.606 55.400 54.840 -0.077 0.000 0.872 236 L CB 0.064 42.044 42.059 -0.132 0.000 0.992 236 L HN 0.533 nan 8.230 nan 0.000 0.447 237 G N -0.477 108.331 108.800 0.014 0.000 2.131 237 G HA2 -0.260 3.700 3.960 0.000 0.000 0.223 237 G HA3 -0.260 3.700 3.960 0.000 0.000 0.223 237 G C 0.470 175.419 174.900 0.081 0.000 0.990 237 G CA -0.025 45.107 45.100 0.053 0.000 0.671 237 G HN 0.215 nan 8.290 nan 0.000 0.521 238 L N 0.077 121.350 121.223 0.083 0.000 2.341 238 L HA 0.556 4.896 4.340 0.000 0.000 0.214 238 L C 1.701 178.630 176.870 0.098 0.000 1.115 238 L CA 2.333 57.242 54.840 0.115 0.000 0.820 238 L CB 0.137 42.298 42.059 0.170 0.000 0.944 238 L HN 0.996 nan 8.230 nan 0.000 0.452 239 G N -2.370 106.468 108.800 0.064 0.000 2.317 239 G HA2 0.294 4.255 3.960 0.000 0.000 0.293 239 G HA3 0.294 4.255 3.960 0.000 0.000 0.293 239 G C -1.773 173.107 174.900 -0.033 0.000 1.287 239 G CA -0.682 44.458 45.100 0.066 0.000 0.850 239 G HN -0.321 nan 8.290 nan 0.000 0.515 240 V N 0.712 120.598 119.914 -0.046 0.000 2.498 240 V HA 0.602 4.722 4.120 0.000 0.000 0.279 240 V C 1.231 177.266 176.094 -0.098 0.000 1.048 240 V CA 0.479 62.685 62.300 -0.157 0.000 0.967 240 V CB 1.155 32.878 31.823 -0.166 0.000 0.988 240 V HN 1.220 nan 8.190 nan 0.000 0.473 241 G N 3.493 112.214 108.800 -0.132 0.000 2.356 241 G HA2 0.531 4.491 3.960 0.000 0.000 0.298 241 G HA3 0.531 4.491 3.960 0.000 0.000 0.298 241 G C -0.893 173.959 174.900 -0.079 0.000 1.145 241 G CA -0.301 44.724 45.100 -0.124 0.000 0.850 241 G HN 0.566 nan 8.290 nan 0.000 0.487 242 V N 4.155 124.017 119.914 -0.086 0.000 2.376 242 V HA 0.549 4.669 4.120 0.000 0.000 0.287 242 V C 0.105 176.143 176.094 -0.094 0.000 1.015 242 V CA -0.439 61.849 62.300 -0.020 0.000 0.834 242 V CB 0.432 32.282 31.823 0.046 0.000 1.001 242 V HN 0.763 nan 8.190 nan 0.000 0.428 243 I N 1.475 122.041 120.570 -0.006 0.000 3.095 243 I HA 0.946 5.117 4.170 0.000 0.000 0.310 243 I C 0.177 176.412 176.117 0.196 0.000 1.196 243 I CA -1.348 59.977 61.300 0.043 0.000 0.985 243 I CB 2.188 40.132 38.000 -0.093 0.000 1.250 243 I HN 0.507 nan 8.210 nan 0.000 0.446 244 A N 2.351 125.328 122.820 0.261 0.000 2.546 244 A HA 0.238 4.558 4.320 0.000 0.000 0.243 244 A C 1.179 178.766 177.584 0.005 0.000 1.063 244 A CA 0.271 52.342 52.037 0.057 0.000 0.757 244 A CB 0.101 18.819 19.000 -0.470 0.000 0.991 244 A HN 0.829 nan 8.150 nan 0.000 0.503 245 S N 1.998 117.773 115.700 0.125 0.000 2.402 245 S HA -0.188 4.282 4.470 0.000 0.000 0.233 245 S C 1.921 176.476 174.600 -0.076 0.000 1.030 245 S CA 1.864 60.095 58.200 0.051 0.000 1.003 245 S CB -0.355 62.920 63.200 0.124 0.000 0.813 245 S HN 0.853 nan 8.310 nan 0.000 0.477 246 M N 0.037 119.555 119.600 -0.137 0.000 2.619 246 M HA 0.285 4.765 4.480 0.000 0.000 0.251 246 M C 1.600 177.611 176.300 -0.482 0.000 1.106 246 M CA 0.840 56.016 55.300 -0.207 0.000 1.086 246 M CB -0.940 31.566 32.600 -0.157 0.000 1.465 246 M HN 0.178 nan 8.290 nan 0.000 0.506 247 A N 1.481 123.914 122.820 -0.645 0.000 2.251 247 A HA 0.398 4.718 4.320 0.000 0.000 0.209 247 A C 0.922 178.137 177.584 -0.615 0.000 1.187 247 A CA 0.411 51.720 52.037 -1.213 0.000 0.823 247 A CB -0.369 18.224 19.000 -0.678 0.000 0.846 247 A HN 0.480 nan 8.150 nan 0.000 0.486 248 V N -1.528 118.185 119.914 -0.335 0.000 2.876 248 V HA 0.809 4.929 4.120 0.000 0.000 0.312 248 V C -1.502 174.523 176.094 -0.116 0.000 1.085 248 V CA -0.454 61.742 62.300 -0.172 0.000 0.945 248 V CB 2.035 33.792 31.823 -0.110 0.000 1.017 248 V HN 0.469 nan 8.190 nan 0.000 0.428 249 D N 2.375 122.734 120.400 -0.069 0.000 2.671 249 D HA 0.573 5.213 4.640 0.000 0.000 0.273 249 D C -2.904 173.381 176.300 -0.025 0.000 1.264 249 D CA -1.318 52.657 54.000 -0.042 0.000 0.788 249 D CB 1.719 42.498 40.800 -0.035 0.000 1.324 249 D HN 0.272 nan 8.370 nan 0.000 0.424 250 P HA 0.096 nan 4.420 nan 0.000 0.245 250 P C 0.670 177.965 177.300 -0.009 0.000 1.212 250 P CA 0.169 63.260 63.100 -0.014 0.000 0.774 250 P CB 0.392 32.085 31.700 -0.012 0.000 0.999 251 V N -1.241 118.669 119.914 -0.006 0.000 3.048 251 V HA -0.038 4.082 4.120 0.000 0.000 0.241 251 V C 2.005 178.102 176.094 0.004 0.000 1.129 251 V CA 1.504 63.803 62.300 -0.001 0.000 1.128 251 V CB -0.493 31.330 31.823 0.000 0.000 0.849 251 V HN 0.082 nan 8.190 nan 0.000 0.475 252 S N -0.168 115.538 115.700 0.010 0.000 2.425 252 S HA 0.008 4.478 4.470 0.000 0.000 0.225 252 S C 0.640 175.245 174.600 0.009 0.000 1.024 252 S CA 0.724 58.935 58.200 0.019 0.000 0.951 252 S CB 0.010 63.238 63.200 0.046 0.000 0.796 252 S HN 0.585 nan 8.310 nan 0.000 0.498 253 D N 1.374 121.772 120.400 -0.004 0.000 2.886 253 D HA 0.187 4.827 4.640 0.000 0.000 0.355 253 D C -2.120 174.169 176.300 -0.019 0.000 1.274 253 D CA -1.163 52.828 54.000 -0.015 0.000 0.836 253 D CB 0.925 41.709 40.800 -0.026 0.000 1.109 253 D HN 0.200 nan 8.370 nan 0.000 0.488 254 P HA -0.152 nan 4.420 nan 0.000 0.219 254 P C 0.869 178.158 177.300 -0.017 0.000 1.146 254 P CA 1.211 64.303 63.100 -0.014 0.000 0.808 254 P CB 0.234 31.928 31.700 -0.010 0.000 0.779 255 D N -1.192 119.196 120.400 -0.020 0.000 2.328 255 D HA 0.026 4.666 4.640 0.000 0.000 0.226 255 D C 0.539 176.822 176.300 -0.028 0.000 1.066 255 D CA 0.091 54.078 54.000 -0.022 0.000 0.861 255 D CB -0.402 40.383 40.800 -0.024 0.000 0.912 255 D HN 0.226 nan 8.370 nan 0.000 0.521 256 L N 0.333 121.537 121.223 -0.032 0.000 2.362 256 L HA 0.437 4.777 4.340 0.000 0.000 0.271 256 L C -0.531 176.316 176.870 -0.039 0.000 1.002 256 L CA -1.287 53.527 54.840 -0.043 0.000 0.818 256 L CB 2.795 44.822 42.059 -0.053 0.000 1.298 256 L HN -0.272 nan 8.230 nan 0.000 0.420 257 V N 2.374 122.261 119.914 -0.044 0.000 2.427 257 V HA 0.295 4.415 4.120 0.000 0.000 0.286 257 V C -0.020 176.047 176.094 -0.044 0.000 1.034 257 V CA -0.674 61.604 62.300 -0.037 0.000 0.893 257 V CB 1.600 33.405 31.823 -0.031 0.000 0.982 257 V HN 0.594 nan 8.190 nan 0.000 0.452 258 K N 5.361 125.743 120.400 -0.030 0.000 2.263 258 K HA 0.606 4.926 4.320 0.000 0.000 0.272 258 K C -1.135 175.459 176.600 -0.011 0.000 1.033 258 K CA -0.496 55.777 56.287 -0.022 0.000 0.884 258 K CB 0.688 33.178 32.500 -0.017 0.000 1.107 258 K HN 0.609 nan 8.250 nan 0.000 0.460 259 L N 3.278 124.495 121.223 -0.010 0.000 2.322 259 L HA 0.283 4.623 4.340 0.000 0.000 0.279 259 L C 0.830 177.717 176.870 0.028 0.000 1.036 259 L CA -0.676 54.165 54.840 0.001 0.000 0.807 259 L CB 1.451 43.503 42.059 -0.012 0.000 1.226 259 L HN 0.693 nan 8.230 nan 0.000 0.433 260 D N 2.413 122.831 120.400 0.031 0.000 2.183 260 D HA -0.047 4.593 4.640 0.000 0.000 0.203 260 D C 1.242 177.589 176.300 0.078 0.000 0.969 260 D CA 1.137 55.167 54.000 0.050 0.000 0.842 260 D CB 0.210 41.030 40.800 0.033 0.000 0.957 260 D HN 0.755 nan 8.370 nan 0.000 0.484 261 A N 0.093 122.951 122.820 0.063 0.000 2.560 261 A HA -0.329 3.991 4.320 0.000 0.000 0.299 261 A C 1.201 178.822 177.584 0.062 0.000 1.484 261 A CA 1.133 53.212 52.037 0.070 0.000 0.749 261 A CB -2.505 16.638 19.000 0.239 0.000 1.072 261 A HN 0.693 nan 8.150 nan 0.000 0.426 262 N N 0.316 119.023 118.700 0.013 0.000 2.022 262 N HA -0.089 4.651 4.740 0.000 0.000 0.195 262 N C 1.839 177.332 175.510 -0.028 0.000 1.063 262 N CA 1.107 54.161 53.050 0.007 0.000 0.851 262 N CB -0.342 38.138 38.487 -0.010 0.000 1.050 262 N HN 0.681 nan 8.380 nan 0.000 0.425 263 G N 0.728 109.484 108.800 -0.073 0.000 2.511 263 G HA2 0.007 3.967 3.960 0.000 0.000 0.217 263 G HA3 0.007 3.967 3.960 0.000 0.000 0.217 263 G C 1.578 176.381 174.900 -0.161 0.000 1.133 263 G CA 0.013 45.053 45.100 -0.101 0.000 0.792 263 G HN 0.210 nan 8.290 nan 0.000 0.539 264 I N -0.343 120.076 120.570 -0.253 0.000 2.163 264 I HA -0.036 4.134 4.170 0.000 0.000 0.243 264 I C 0.384 176.164 176.117 -0.563 0.000 1.085 264 I CA 0.741 61.730 61.300 -0.518 0.000 1.347 264 I CB -0.139 37.359 38.000 -0.837 0.000 1.044 264 I HN -0.027 nan 8.210 nan 0.000 0.408 265 F N -0.140 119.782 119.950 -0.046 0.000 2.522 265 F HA 0.365 4.892 4.527 0.000 0.000 0.324 265 F C 0.680 176.440 175.800 -0.068 0.000 1.077 265 F CA -1.022 56.955 58.000 -0.038 0.000 0.944 265 F CB 1.127 40.130 39.000 0.006 0.000 1.175 265 F HN -0.265 nan 8.300 nan 0.000 0.468 266 S N 0.216 115.986 115.700 0.117 0.000 2.584 266 S HA 0.116 4.586 4.470 0.000 0.000 0.270 266 S C -0.217 174.383 174.600 -0.000 0.000 1.346 266 S CA -0.687 57.496 58.200 -0.028 0.000 1.018 266 S CB -0.019 63.154 63.200 -0.044 0.000 0.899 266 S HN 0.736 nan 8.310 nan 0.000 0.542 267 H N -0.611 118.370 119.070 -0.149 0.000 2.607 267 H HA 0.537 5.093 4.556 0.000 0.000 0.367 267 H C -0.311 174.784 175.328 -0.388 0.000 1.181 267 H CA -0.891 55.004 56.048 -0.256 0.000 1.402 267 H CB 0.448 30.068 29.762 -0.236 0.000 1.474 267 H HN 0.357 nan 8.280 nan 0.000 0.596 268 S N 0.387 115.724 115.700 -0.605 0.000 2.718 268 S HA 0.351 4.821 4.470 0.000 0.000 0.300 268 S C -0.552 173.625 174.600 -0.705 0.000 1.117 268 S CA -0.789 56.932 58.200 -0.799 0.000 1.002 268 S CB 1.840 64.182 63.200 -1.431 0.000 1.092 268 S HN 0.730 nan 8.310 nan 0.000 0.542 269 T N 1.866 116.183 114.554 -0.396 0.000 2.937 269 T HA 0.379 4.729 4.350 0.000 0.000 0.297 269 T C -0.680 173.945 174.700 -0.126 0.000 0.991 269 T CA -0.452 61.527 62.100 -0.201 0.000 0.990 269 T CB 1.421 70.215 68.868 -0.123 0.000 0.991 269 T HN 0.460 nan 8.240 nan 0.000 0.440 270 T N 4.762 119.194 114.554 -0.204 0.000 2.794 270 T HA 0.407 4.757 4.350 0.000 0.000 0.296 270 T C 0.106 174.680 174.700 -0.209 0.000 0.949 270 T CA -0.353 61.604 62.100 -0.238 0.000 1.101 270 T CB 0.461 68.930 68.868 -0.666 0.000 0.905 270 T HN 0.373 nan 8.240 nan 0.000 0.516 271 K N 2.162 122.506 120.400 -0.093 0.000 2.281 271 K HA 0.713 5.033 4.320 0.000 0.000 0.242 271 K C -0.797 175.801 176.600 -0.005 0.000 0.971 271 K CA -0.810 55.433 56.287 -0.072 0.000 0.834 271 K CB 2.366 34.812 32.500 -0.091 0.000 1.181 271 K HN 0.489 nan 8.250 nan 0.000 0.435 272 I N 0.314 120.890 120.570 0.010 0.000 2.433 272 I HA 0.603 4.773 4.170 0.000 0.000 0.292 272 I C -0.802 175.356 176.117 0.068 0.000 1.001 272 I CA -0.156 61.175 61.300 0.052 0.000 1.119 272 I CB 1.468 39.495 38.000 0.045 0.000 1.289 272 I HN 0.674 nan 8.210 nan 0.000 0.438 273 G N 6.511 115.379 108.800 0.113 0.000 2.571 273 G HA2 0.743 4.703 3.960 0.000 0.000 0.304 273 G HA3 0.743 4.703 3.960 0.000 0.000 0.304 273 G C -1.586 173.454 174.900 0.233 0.000 1.314 273 G CA -0.556 44.560 45.100 0.027 0.000 0.975 273 G HN 0.644 nan 8.290 nan 0.000 0.485 274 F N -1.147 118.854 119.950 0.086 0.000 2.678 274 F HA 0.664 5.191 4.527 0.000 0.000 0.308 274 F C -0.319 175.476 175.800 -0.009 0.000 1.118 274 F CA -1.676 56.357 58.000 0.055 0.000 0.959 274 F CB 1.321 40.404 39.000 0.137 0.000 1.305 274 F HN 0.399 nan 8.300 nan 0.000 0.443 275 R N 1.793 122.374 120.500 0.135 0.000 2.442 275 R HA 0.232 4.572 4.340 0.000 0.000 0.291 275 R C 1.286 177.641 176.300 0.091 0.000 1.069 275 R CA -0.374 55.744 56.100 0.031 0.000 1.022 275 R CB 0.793 31.087 30.300 -0.010 0.000 0.976 275 R HN 0.864 nan 8.270 nan 0.000 0.443 276 R N 1.221 121.725 120.500 0.007 0.000 2.153 276 R HA -0.205 4.135 4.340 0.000 0.000 0.252 276 R C 1.778 178.089 176.300 0.017 0.000 1.158 276 R CA 2.369 58.489 56.100 0.033 0.000 0.975 276 R CB -0.043 30.250 30.300 -0.011 0.000 0.871 276 R HN 0.713 nan 8.270 nan 0.000 0.450 277 S N -1.170 114.490 115.700 -0.067 0.000 2.607 277 S HA 0.008 4.478 4.470 0.000 0.000 0.224 277 S C 0.508 174.857 174.600 -0.419 0.000 0.969 277 S CA 0.140 58.215 58.200 -0.207 0.000 0.927 277 S CB 0.100 63.187 63.200 -0.188 0.000 0.772 277 S HN 0.075 nan 8.310 nan 0.000 0.533 278 T N 3.801 118.205 114.554 -0.250 0.000 2.888 278 T HA 0.275 4.625 4.350 0.000 0.000 0.301 278 T C -0.434 174.038 174.700 -0.381 0.000 1.001 278 T CA 0.047 61.943 62.100 -0.340 0.000 1.147 278 T CB -0.213 68.544 68.868 -0.185 0.000 0.931 278 T HN 0.203 nan 8.240 nan 0.000 0.541 279 F N 3.402 123.294 119.950 -0.096 0.000 2.445 279 F HA 0.309 4.836 4.527 0.000 0.000 0.359 279 F C 0.622 176.314 175.800 -0.181 0.000 1.101 279 F CA -1.002 56.942 58.000 -0.093 0.000 1.177 279 F CB -0.017 38.945 39.000 -0.064 0.000 1.110 279 F HN 0.267 nan 8.300 nan 0.000 0.522 280 L N 5.647 126.860 121.223 -0.016 0.000 2.290 280 L HA 0.461 4.801 4.340 0.000 0.000 0.284 280 L C 0.335 177.114 176.870 -0.152 0.000 1.078 280 L CA -0.443 54.234 54.840 -0.271 0.000 0.815 280 L CB 0.616 42.346 42.059 -0.548 0.000 1.162 280 L HN 0.593 nan 8.230 nan 0.000 0.435 281 R N 1.102 121.413 120.500 -0.316 0.000 2.828 281 R HA 0.341 4.681 4.340 0.000 0.000 0.264 281 R C 1.215 177.335 176.300 -0.300 0.000 1.022 281 R CA -0.242 55.681 56.100 -0.296 0.000 1.021 281 R CB 1.488 31.480 30.300 -0.514 0.000 1.163 281 R HN 0.764 nan 8.270 nan 0.000 0.494 282 S N 1.198 116.830 115.700 -0.114 0.000 2.412 282 S HA -0.351 4.119 4.470 0.000 0.000 0.246 282 S C 2.061 176.621 174.600 -0.066 0.000 1.073 282 S CA 2.322 60.530 58.200 0.014 0.000 1.186 282 S CB -1.052 62.189 63.200 0.069 0.000 1.084 282 S HN 0.784 nan 8.310 nan 0.000 0.434 283 Y N 1.067 121.295 120.300 -0.120 0.000 2.421 283 Y HA 0.227 4.777 4.550 0.000 0.000 0.292 283 Y C 2.308 178.248 175.900 0.066 0.000 1.136 283 Y CA 0.521 58.414 58.100 -0.345 0.000 1.255 283 Y CB -0.922 36.948 38.460 -0.984 0.000 0.991 283 Y HN 0.215 nan 8.280 nan 0.000 0.552 284 M N -0.999 118.446 119.600 -0.258 0.000 2.156 284 M HA -0.089 4.391 4.480 0.000 0.000 0.264 284 M C 1.597 177.868 176.300 -0.048 0.000 1.067 284 M CA 1.650 56.925 55.300 -0.043 0.000 1.131 284 M CB -0.670 31.851 32.600 -0.131 0.000 1.368 284 M HN 0.221 nan 8.290 nan 0.000 0.416 285 Y N 0.932 121.208 120.300 -0.041 0.000 2.207 285 Y HA -0.272 4.279 4.550 0.000 0.000 0.287 285 Y C 2.431 178.352 175.900 0.034 0.000 1.156 285 Y CA 1.652 59.738 58.100 -0.023 0.000 1.182 285 Y CB -0.668 37.774 38.460 -0.030 0.000 0.979 285 Y HN 0.375 nan 8.280 nan 0.000 0.521 286 D N -0.341 120.208 120.400 0.249 0.000 2.084 286 D HA -0.240 4.400 4.640 0.000 0.000 0.194 286 D C 2.158 178.627 176.300 0.281 0.000 0.990 286 D CA 1.224 55.378 54.000 0.258 0.000 0.826 286 D CB -0.335 40.687 40.800 0.371 0.000 0.971 286 D HN 0.320 nan 8.370 nan 0.000 0.453 287 F N 1.609 121.680 119.950 0.202 0.000 2.091 287 F HA -0.211 4.316 4.527 0.000 0.000 0.299 287 F C 2.403 178.177 175.800 -0.043 0.000 1.103 287 F CA 1.468 59.496 58.000 0.046 0.000 1.228 287 F CB -0.386 38.483 39.000 -0.220 0.000 0.984 287 F HN -0.051 nan 8.300 nan 0.000 0.477 288 I N 0.043 120.654 120.570 0.068 0.000 2.151 288 I HA -0.376 3.794 4.170 0.000 0.000 0.243 288 I C 2.544 178.644 176.117 -0.028 0.000 1.080 288 I CA 2.020 63.282 61.300 -0.063 0.000 1.339 288 I CB -0.640 37.272 38.000 -0.147 0.000 1.039 288 I HN 0.323 nan 8.210 nan 0.000 0.409 289 Q N 0.873 120.679 119.800 0.010 0.000 2.119 289 Q HA -0.233 4.107 4.340 0.000 0.000 0.201 289 Q C 2.338 178.329 176.000 -0.014 0.000 0.972 289 Q CA 1.306 57.110 55.803 0.002 0.000 0.847 289 Q CB -0.031 28.730 28.738 0.038 0.000 0.903 289 Q HN 0.300 nan 8.270 nan 0.000 0.433 290 R N -0.677 119.813 120.500 -0.015 0.000 2.091 290 R HA -0.178 4.162 4.340 0.000 0.000 0.238 290 R C 1.926 178.196 176.300 -0.051 0.000 1.136 290 R CA 1.633 57.713 56.100 -0.032 0.000 0.959 290 R CB -0.323 29.960 30.300 -0.030 0.000 0.856 290 R HN 0.362 nan 8.270 nan 0.000 0.437 291 F N -0.163 119.622 119.950 -0.275 0.000 2.234 291 F HA 0.242 4.769 4.527 0.000 0.000 0.296 291 F C 0.171 175.915 175.800 -0.093 0.000 1.089 291 F CA 0.893 58.751 58.000 -0.236 0.000 1.343 291 F CB 0.298 39.089 39.000 -0.350 0.000 1.040 291 F HN 0.027 nan 8.300 nan 0.000 0.498 292 A N 0.252 123.006 122.820 -0.110 0.000 2.855 292 A HA 0.461 4.781 4.320 0.000 0.000 0.313 292 A C -2.072 175.396 177.584 -0.193 0.000 1.173 292 A CA -1.041 50.894 52.037 -0.170 0.000 0.753 292 A CB 0.024 18.891 19.000 -0.221 0.000 1.200 292 A HN 0.047 nan 8.150 nan 0.000 0.442 293 P HA -0.239 nan 4.420 nan 0.000 0.218 293 P C 1.199 178.521 177.300 0.037 0.000 1.146 293 P CA 1.752 64.860 63.100 0.013 0.000 0.813 293 P CB -0.167 31.561 31.700 0.046 0.000 0.778 294 H N -1.282 117.817 119.070 0.047 0.000 2.546 294 H HA 0.056 4.612 4.556 0.000 0.000 0.277 294 H C 0.689 176.094 175.328 0.129 0.000 1.004 294 H CA 0.365 56.465 56.048 0.086 0.000 1.231 294 H CB -0.956 28.871 29.762 0.109 0.000 1.382 294 H HN 0.175 nan 8.280 nan 0.000 0.580 295 L N 3.931 124.965 121.223 -0.316 0.000 2.536 295 L HA 0.144 4.484 4.340 0.000 0.000 0.242 295 L C 0.538 177.420 176.870 0.019 0.000 1.280 295 L CA -0.437 54.342 54.840 -0.102 0.000 1.221 295 L CB -0.102 41.869 42.059 -0.147 0.000 1.449 295 L HN 0.209 nan 8.230 nan 0.000 0.405 296 T N -3.183 111.400 114.554 0.048 0.000 2.726 296 T HA 0.168 4.518 4.350 0.000 0.000 0.294 296 T C 1.420 176.169 174.700 0.081 0.000 1.013 296 T CA -0.488 61.642 62.100 0.051 0.000 0.996 296 T CB 1.078 69.966 68.868 0.033 0.000 1.016 296 T HN 0.419 nan 8.240 nan 0.000 0.529 297 R N 1.061 121.575 120.500 0.023 0.000 2.103 297 R HA -0.122 4.218 4.340 0.000 0.000 0.242 297 R C 2.267 178.563 176.300 -0.006 0.000 1.142 297 R CA 1.952 58.007 56.100 -0.075 0.000 0.960 297 R CB -0.673 29.385 30.300 -0.402 0.000 0.858 297 R HN 0.880 nan 8.270 nan 0.000 0.439 298 D N 0.831 121.225 120.400 -0.009 0.000 2.117 298 D HA -0.109 4.531 4.640 0.000 0.000 0.198 298 D C 1.932 178.262 176.300 0.050 0.000 0.982 298 D CA 1.005 55.012 54.000 0.011 0.000 0.828 298 D CB -0.540 40.256 40.800 -0.005 0.000 0.967 298 D HN 0.110 nan 8.370 nan 0.000 0.464 299 V N 1.106 121.056 119.914 0.060 0.000 2.287 299 V HA -0.253 3.867 4.120 0.000 0.000 0.248 299 V C 2.980 179.164 176.094 0.150 0.000 1.053 299 V CA 1.533 63.878 62.300 0.074 0.000 1.027 299 V CB -0.479 31.403 31.823 0.099 0.000 0.646 299 V HN 0.115 nan 8.190 nan 0.000 0.447 300 V N 0.121 120.159 119.914 0.206 0.000 2.261 300 V HA -0.273 3.847 4.120 0.000 0.000 0.246 300 V C 2.301 178.563 176.094 0.281 0.000 1.047 300 V CA 2.333 64.807 62.300 0.290 0.000 1.015 300 V CB -0.758 31.281 31.823 0.359 0.000 0.642 300 V HN 0.550 nan 8.190 nan 0.000 0.446 301 D N -0.167 120.385 120.400 0.253 0.000 2.149 301 D HA -0.138 4.502 4.640 0.000 0.000 0.198 301 D C 2.267 178.654 176.300 0.146 0.000 0.990 301 D CA 1.801 55.926 54.000 0.209 0.000 0.839 301 D CB -0.426 40.464 40.800 0.149 0.000 0.948 301 D HN 0.433 nan 8.370 nan 0.000 0.460 302 T N 0.712 115.332 114.554 0.109 0.000 2.652 302 T HA -0.151 4.199 4.350 0.000 0.000 0.267 302 T C 2.056 176.809 174.700 0.089 0.000 1.039 302 T CA 1.733 63.878 62.100 0.075 0.000 1.153 302 T CB -0.395 68.495 68.868 0.036 0.000 0.863 302 T HN 0.213 nan 8.240 nan 0.000 0.428 303 A N 0.995 123.888 122.820 0.122 0.000 1.940 303 A HA -0.075 4.245 4.320 0.000 0.000 0.219 303 A C 2.584 180.234 177.584 0.109 0.000 1.176 303 A CA 1.459 53.574 52.037 0.130 0.000 0.631 303 A CB -1.087 18.030 19.000 0.195 0.000 0.814 303 A HN 0.366 nan 8.150 nan 0.000 0.446 304 V N -0.300 119.707 119.914 0.155 0.000 2.490 304 V HA -0.244 3.876 4.120 0.000 0.000 0.250 304 V C 2.965 179.114 176.094 0.093 0.000 1.061 304 V CA 1.849 64.234 62.300 0.142 0.000 1.064 304 V CB -1.145 30.815 31.823 0.229 0.000 0.670 304 V HN 0.634 nan 8.190 nan 0.000 0.461 305 A N -0.225 122.649 122.820 0.090 0.000 1.872 305 A HA 0.054 4.374 4.320 0.000 0.000 0.214 305 A C 1.270 178.883 177.584 0.048 0.000 1.187 305 A CA 0.634 52.711 52.037 0.066 0.000 0.614 305 A CB -0.429 18.608 19.000 0.062 0.000 0.826 305 A HN 0.473 nan 8.150 nan 0.000 0.442 306 L N -0.897 120.353 121.223 0.045 0.000 2.489 306 L HA 0.012 4.352 4.340 0.000 0.000 0.285 306 L C 1.843 178.729 176.870 0.026 0.000 1.259 306 L CA 0.686 55.546 54.840 0.034 0.000 0.828 306 L CB 0.123 42.205 42.059 0.038 0.000 1.094 306 L HN 0.642 nan 8.230 nan 0.000 0.524 307 R N 0.547 121.058 120.500 0.020 0.000 2.125 307 R HA 0.059 4.399 4.340 0.000 0.000 0.195 307 R C 0.641 176.946 176.300 0.007 0.000 1.138 307 R CA 0.458 56.565 56.100 0.012 0.000 1.123 307 R CB -0.074 30.233 30.300 0.012 0.000 1.049 307 R HN 0.705 nan 8.270 nan 0.000 0.503 308 S N 1.083 116.790 115.700 0.011 0.000 2.455 308 S HA 0.074 4.544 4.470 0.000 0.000 0.278 308 S C 0.366 174.975 174.600 0.014 0.000 1.216 308 S CA -0.671 57.535 58.200 0.010 0.000 1.055 308 S CB 1.012 64.219 63.200 0.012 0.000 0.939 308 S HN 0.431 nan 8.310 nan 0.000 0.494 309 N N 2.663 121.367 118.700 0.007 0.000 2.573 309 N HA -0.102 4.638 4.740 0.000 0.000 0.187 309 N C 1.104 176.629 175.510 0.025 0.000 1.107 309 N CA 0.471 53.529 53.050 0.012 0.000 0.918 309 N CB 0.036 38.517 38.487 -0.011 0.000 0.966 309 N HN 0.744 nan 8.380 nan 0.000 0.448 310 E N 0.106 120.318 120.200 0.020 0.000 2.268 310 E HA -0.124 4.226 4.350 0.000 0.000 0.195 310 E C 0.707 177.329 176.600 0.036 0.000 0.995 310 E CA 0.701 57.116 56.400 0.025 0.000 0.836 310 E CB 0.099 29.810 29.700 0.017 0.000 0.763 310 E HN 0.431 nan 8.360 nan 0.000 0.491 311 D N -0.014 120.408 120.400 0.036 0.000 2.327 311 D HA 0.052 4.692 4.640 0.000 0.000 0.205 311 D C 1.922 178.259 176.300 0.062 0.000 0.989 311 D CA 0.087 54.111 54.000 0.040 0.000 0.873 311 D CB 0.391 41.208 40.800 0.028 0.000 0.955 311 D HN 0.165 nan 8.370 nan 0.000 0.515 312 I N 1.315 121.936 120.570 0.086 0.000 2.286 312 I HA -0.164 4.006 4.170 0.000 0.000 0.245 312 I C 2.228 178.502 176.117 0.262 0.000 1.104 312 I CA 0.811 62.207 61.300 0.160 0.000 1.397 312 I CB -0.010 38.087 38.000 0.161 0.000 1.072 312 I HN -0.098 nan 8.210 nan 0.000 0.417 313 E N 1.155 121.464 120.200 0.182 0.000 2.153 313 E HA -0.215 4.135 4.350 0.000 0.000 0.194 313 E C 2.342 179.048 176.600 0.177 0.000 0.988 313 E CA 1.253 57.770 56.400 0.195 0.000 0.811 313 E CB -0.175 29.586 29.700 0.102 0.000 0.746 313 E HN 0.509 nan 8.360 nan 0.000 0.466 314 A N 1.954 124.838 122.820 0.108 0.000 1.908 314 A HA -0.226 4.094 4.320 0.000 0.000 0.218 314 A C 2.215 179.825 177.584 0.042 0.000 1.181 314 A CA 1.843 53.919 52.037 0.065 0.000 0.627 314 A CB -0.629 18.394 19.000 0.039 0.000 0.818 314 A HN 0.329 nan 8.150 nan 0.000 0.445 315 M N -2.346 117.260 119.600 0.010 0.000 2.374 315 M HA -0.020 4.460 4.480 0.000 0.000 0.264 315 M C 1.101 177.247 176.300 -0.256 0.000 1.067 315 M CA 1.679 56.896 55.300 -0.138 0.000 1.103 315 M CB -0.142 32.325 32.600 -0.222 0.000 1.402 315 M HN 0.264 nan 8.290 nan 0.000 0.444 316 F N 0.350 120.323 119.950 0.038 0.000 2.754 316 F HA 0.133 4.661 4.527 0.000 0.000 0.297 316 F C 1.903 177.727 175.800 0.040 0.000 1.122 316 F CA 0.281 58.306 58.000 0.043 0.000 1.400 316 F CB -0.134 38.893 39.000 0.045 0.000 1.117 316 F HN 0.019 nan 8.300 nan 0.000 0.587 317 K N 0.746 121.245 120.400 0.164 0.000 2.034 317 K HA -0.220 4.100 4.320 0.000 0.000 0.214 317 K C 1.605 178.255 176.600 0.082 0.000 1.051 317 K CA 1.997 58.351 56.287 0.112 0.000 0.931 317 K CB -1.134 31.409 32.500 0.071 0.000 0.715 317 K HN 0.362 nan 8.250 nan 0.000 0.446 318 D N 1.244 121.670 120.400 0.043 0.000 2.117 318 D HA -0.142 4.499 4.640 0.000 0.000 0.197 318 D C 1.350 177.672 176.300 0.038 0.000 0.987 318 D CA 0.427 54.442 54.000 0.026 0.000 0.829 318 D CB -0.685 40.113 40.800 -0.005 0.000 0.961 318 D HN 0.281 nan 8.370 nan 0.000 0.460 319 I N 0.624 121.223 120.570 0.049 0.000 2.471 319 I HA 0.068 4.238 4.170 0.000 0.000 0.286 319 I C -0.063 176.097 176.117 0.072 0.000 1.079 319 I CA -0.458 60.879 61.300 0.061 0.000 1.398 319 I CB 0.722 38.766 38.000 0.073 0.000 1.403 319 I HN -0.188 nan 8.210 nan 0.000 0.530 320 K N 8.480 128.898 120.400 0.029 0.000 2.338 320 K HA 0.302 4.622 4.320 0.000 0.000 0.290 320 K C -0.790 175.762 176.600 -0.081 0.000 1.069 320 K CA -0.482 55.814 56.287 0.014 0.000 0.941 320 K CB 0.469 32.980 32.500 0.019 0.000 1.023 320 K HN 0.682 nan 8.250 nan 0.000 0.477 321 L N 6.499 127.657 121.223 -0.109 0.000 2.395 321 L HA 0.293 4.633 4.340 0.000 0.000 0.269 321 L C -1.819 174.969 176.870 -0.137 0.000 1.133 321 L CA -2.244 52.419 54.840 -0.295 0.000 0.812 321 L CB 0.600 42.358 42.059 -0.502 0.000 1.125 321 L HN 0.550 nan 8.230 nan 0.000 0.452 322 P HA 0.131 nan 4.420 nan 0.000 0.270 322 P C -1.078 176.250 177.300 0.047 0.000 1.223 322 P CA -0.202 62.877 63.100 -0.035 0.000 0.785 322 P CB 0.571 32.245 31.700 -0.043 0.000 0.923 323 E N 0.964 121.205 120.200 0.068 0.000 2.222 323 E HA 0.427 4.777 4.350 0.000 0.000 0.267 323 E C -0.471 176.179 176.600 0.083 0.000 0.884 323 E CA -0.739 55.750 56.400 0.149 0.000 0.764 323 E CB 1.830 31.628 29.700 0.164 0.000 1.169 323 E HN 0.298 nan 8.360 nan 0.000 0.413 324 K N 0.000 120.486 120.400 0.144 0.000 2.780 324 K HA 0.000 4.320 4.320 0.000 0.000 0.191 324 K CA 0.000 56.294 56.287 0.012 0.000 0.838 324 K CB 0.000 32.322 32.500 -0.297 0.000 1.064 324 K HN 0.000 nan 8.250 nan 0.000 0.543