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 1h6a_1_A DATA FIRST_RESID 53 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y 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 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.583 177.584 -0.002 0.000 1.274 53 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 53 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 54 T N -1.191 113.362 114.554 -0.002 0.000 2.812 54 T HA 0.730 5.080 4.350 -0.001 0.000 0.294 54 T C -0.519 174.178 174.700 -0.004 0.000 1.159 54 T CA -0.810 61.288 62.100 -0.003 0.000 1.008 54 T CB 0.735 69.601 68.868 -0.003 0.000 1.289 54 T HN 0.837 nan 8.240 nan 0.000 0.514 55 L N 2.412 123.632 121.223 -0.005 0.000 2.397 55 L HA 0.414 4.753 4.340 -0.001 0.000 0.271 55 L C -1.496 175.371 176.870 -0.006 0.000 1.148 55 L CA -1.787 53.049 54.840 -0.007 0.000 0.825 55 L CB 0.316 42.370 42.059 -0.009 0.000 1.117 55 L HN 0.609 nan 8.230 nan 0.000 0.456 56 P HA 0.067 nan 4.420 nan 0.000 0.272 56 P C 0.210 177.507 177.300 -0.005 0.000 1.230 56 P CA -0.371 62.726 63.100 -0.005 0.000 0.788 56 P CB 0.903 32.599 31.700 -0.006 0.000 0.949 57 A N 2.439 125.258 122.820 -0.003 0.000 1.903 57 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 57 A C 2.332 179.913 177.584 -0.005 0.000 1.191 57 A CA 2.502 54.537 52.037 -0.002 0.000 0.638 57 A CB -1.884 17.116 19.000 0.001 0.000 0.823 57 A HN 0.689 nan 8.150 nan 0.000 0.451 58 G N -0.627 108.169 108.800 -0.006 0.000 2.586 58 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.218 58 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.218 58 G C 1.828 176.718 174.900 -0.016 0.000 1.216 58 G CA 2.124 47.217 45.100 -0.012 0.000 0.786 58 G HN 0.985 nan 8.290 nan 0.000 0.583 59 A N 0.938 123.747 122.820 -0.019 0.000 1.877 59 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 59 A C 2.758 180.333 177.584 -0.015 0.000 1.186 59 A CA 2.822 54.847 52.037 -0.020 0.000 0.620 59 A CB -0.904 18.083 19.000 -0.021 0.000 0.822 59 A HN 0.956 nan 8.150 nan 0.000 0.443 60 S N -0.508 115.185 115.700 -0.011 0.000 2.442 60 S HA -0.195 4.275 4.470 -0.001 0.000 0.236 60 S C 1.522 176.118 174.600 -0.007 0.000 1.007 60 S CA 1.431 59.626 58.200 -0.009 0.000 0.965 60 S CB -0.446 62.750 63.200 -0.006 0.000 0.773 60 S HN 0.683 nan 8.310 nan 0.000 0.504 61 Q N 0.703 120.498 119.800 -0.008 0.000 2.320 61 Q HA 0.272 4.611 4.340 -0.001 0.000 0.201 61 Q C -0.656 175.340 176.000 -0.007 0.000 0.910 61 Q CA -0.174 55.625 55.803 -0.006 0.000 0.946 61 Q CB 0.554 29.289 28.738 -0.004 0.000 1.062 61 Q HN 0.409 nan 8.270 nan 0.000 0.503 62 V N 3.234 123.142 119.914 -0.010 0.000 2.427 62 V HA 0.150 4.269 4.120 -0.001 0.000 0.268 62 V C -1.920 174.168 176.094 -0.009 0.000 1.046 62 V CA -1.471 60.822 62.300 -0.012 0.000 0.970 62 V CB 0.241 32.054 31.823 -0.016 0.000 1.001 62 V HN 0.133 nan 8.190 nan 0.000 0.476 63 P HA 0.107 nan 4.420 nan 0.000 0.267 63 P C 0.939 178.234 177.300 -0.007 0.000 1.200 63 P CA -0.001 63.095 63.100 -0.006 0.000 0.772 63 P CB 0.436 32.133 31.700 -0.004 0.000 0.855 64 T N -3.153 111.397 114.554 -0.006 0.000 3.107 64 T HA 0.100 4.449 4.350 -0.001 0.000 0.249 64 T C 0.678 175.374 174.700 -0.006 0.000 1.096 64 T CA 0.147 62.243 62.100 -0.007 0.000 1.012 64 T CB -0.629 68.235 68.868 -0.006 0.000 0.977 64 T HN 0.538 nan 8.240 nan 0.000 0.527 65 T N -0.442 114.109 114.554 -0.005 0.000 2.949 65 T HA 0.631 4.980 4.350 -0.001 0.000 0.287 65 T C -3.113 171.584 174.700 -0.004 0.000 1.034 65 T CA -2.154 59.944 62.100 -0.004 0.000 1.018 65 T CB 0.712 69.578 68.868 -0.003 0.000 1.135 65 T HN -0.176 nan 8.240 nan 0.000 0.532 66 P HA 0.453 nan 4.420 nan 0.000 0.258 66 P C -1.148 176.151 177.300 -0.002 0.000 1.187 66 P CA 0.097 63.196 63.100 -0.002 0.000 0.767 66 P CB -0.071 31.628 31.700 -0.002 0.000 0.770 67 A N 3.332 126.151 122.820 -0.002 0.000 2.520 67 A HA 0.681 5.001 4.320 -0.001 0.000 0.298 67 A C 0.234 177.818 177.584 0.000 0.000 1.051 67 A CA -0.429 51.607 52.037 -0.001 0.000 0.690 67 A CB 1.302 20.301 19.000 -0.001 0.000 1.281 67 A HN 0.532 nan 8.150 nan 0.000 0.402 68 G N 1.110 109.911 108.800 0.002 0.000 2.554 68 G HA2 0.471 4.430 3.960 -0.001 0.000 0.238 68 G HA3 0.471 4.430 3.960 -0.001 0.000 0.238 68 G C -0.004 174.898 174.900 0.003 0.000 1.259 68 G CA -0.157 44.945 45.100 0.004 0.000 0.843 68 G HN 0.700 nan 8.290 nan 0.000 0.582 69 R N 0.599 121.102 120.500 0.005 0.000 3.018 69 R HA 0.466 4.805 4.340 -0.001 0.000 0.243 69 R C -2.070 174.237 176.300 0.011 0.000 1.315 69 R CA -1.352 54.750 56.100 0.004 0.000 1.039 69 R CB -0.124 30.175 30.300 -0.002 0.000 1.315 69 R HN 0.431 nan 8.270 nan 0.000 0.492 70 P HA 0.257 nan 4.420 nan 0.000 0.275 70 P C -0.236 177.085 177.300 0.034 0.000 1.266 70 P CA -0.477 62.640 63.100 0.027 0.000 0.793 70 P CB 0.417 32.137 31.700 0.034 0.000 1.074 71 M N 1.775 121.402 119.600 0.045 0.000 2.248 71 M HA 0.128 4.607 4.480 -0.001 0.000 0.345 71 M C -1.730 174.617 176.300 0.079 0.000 1.243 71 M CA -1.076 54.256 55.300 0.053 0.000 1.090 71 M CB -0.659 31.972 32.600 0.052 0.000 1.683 71 M HN 0.333 nan 8.290 nan 0.000 0.450 72 P HA 0.197 nan 4.420 nan 0.000 0.276 72 P C -0.954 176.472 177.300 0.211 0.000 1.261 72 P CA -0.435 62.730 63.100 0.109 0.000 0.800 72 P CB 0.471 32.211 31.700 0.066 0.000 1.066 73 Y N -0.092 120.213 120.300 0.007 0.000 2.597 73 Y HA 0.258 4.807 4.550 -0.002 0.000 0.336 73 Y C 1.066 176.974 175.900 0.014 0.000 1.216 73 Y CA -0.620 57.486 58.100 0.010 0.000 1.463 73 Y CB -0.141 38.323 38.460 0.008 0.000 1.303 73 Y HN 0.373 nan 8.280 nan 0.000 0.576 74 A N 5.254 128.137 122.820 0.105 0.000 2.260 74 A HA 0.530 4.849 4.320 -0.001 0.000 0.308 74 A C 0.519 178.141 177.584 0.063 0.000 1.254 74 A CA -0.579 51.498 52.037 0.067 0.000 0.874 74 A CB -0.426 18.590 19.000 0.026 0.000 1.153 74 A HN 0.835 nan 8.150 nan 0.000 0.527 75 I N -0.221 120.397 120.570 0.079 0.000 4.154 75 I HA 0.424 4.593 4.170 -0.001 0.000 0.334 75 I C 0.291 176.449 176.117 0.068 0.000 1.371 75 I CA -0.541 60.807 61.300 0.080 0.000 1.110 75 I CB -0.131 37.931 38.000 0.103 0.000 1.085 75 I HN 0.584 nan 8.210 nan 0.000 0.398 76 R N -0.266 120.268 120.500 0.057 0.000 2.734 76 R HA 0.678 5.017 4.340 -0.001 0.000 0.271 76 R C -3.319 173.004 176.300 0.039 0.000 1.021 76 R CA -1.779 54.352 56.100 0.051 0.000 0.893 76 R CB -0.849 29.485 30.300 0.058 0.000 1.244 76 R HN -0.271 nan 8.270 nan 0.000 0.464 77 P HA 0.089 nan 4.420 nan 0.000 0.262 77 P C -0.564 176.747 177.300 0.018 0.000 1.199 77 P CA 0.288 63.401 63.100 0.023 0.000 0.763 77 P CB 0.419 32.133 31.700 0.024 0.000 0.790 78 M N 5.580 125.186 119.600 0.009 0.000 2.342 78 M HA 0.351 4.831 4.480 -0.001 0.000 0.332 78 M C -2.034 174.259 176.300 -0.012 0.000 1.166 78 M CA -2.095 53.210 55.300 0.008 0.000 1.086 78 M CB 1.003 33.611 32.600 0.012 0.000 1.541 78 M HN 0.143 nan 8.290 nan 0.000 0.462 79 P HA 0.176 nan 4.420 nan 0.000 0.272 79 P C -0.745 176.534 177.300 -0.036 0.000 1.230 79 P CA 0.143 63.231 63.100 -0.020 0.000 0.788 79 P CB 1.409 33.115 31.700 0.010 0.000 0.949 80 E N 0.296 120.452 120.200 -0.072 0.000 3.596 80 E HA 0.073 4.422 4.350 -0.001 0.000 0.188 80 E C -0.373 176.222 176.600 -0.008 0.000 1.232 80 E CA 0.084 56.450 56.400 -0.056 0.000 1.460 80 E CB 0.206 29.834 29.700 -0.119 0.000 1.513 80 E HN 0.638 nan 8.360 nan 0.000 0.530 81 D N -1.283 119.112 120.400 -0.010 0.000 2.636 81 D HA 0.365 5.004 4.640 -0.001 0.000 0.275 81 D C -0.306 176.059 176.300 0.108 0.000 1.130 81 D CA -0.792 53.255 54.000 0.079 0.000 1.031 81 D CB 1.136 42.025 40.800 0.149 0.000 1.451 81 D HN -0.204 nan 8.370 nan 0.000 0.505 82 R N 0.009 120.591 120.500 0.137 0.000 2.711 82 R HA 0.297 4.636 4.340 -0.001 0.000 0.350 82 R C 0.686 177.093 176.300 0.178 0.000 1.146 82 R CA -0.266 55.934 56.100 0.166 0.000 1.190 82 R CB 0.160 30.536 30.300 0.127 0.000 1.312 82 R HN 0.492 nan 8.270 nan 0.000 0.635 83 R N -0.396 120.231 120.500 0.211 0.000 2.081 83 R HA 0.003 4.342 4.340 -0.001 0.000 0.235 83 R C 0.369 176.806 176.300 0.229 0.000 1.131 83 R CA 1.204 57.420 56.100 0.194 0.000 0.960 83 R CB 0.023 30.438 30.300 0.192 0.000 0.856 83 R HN -0.057 nan 8.270 nan 0.000 0.436 84 F N 1.243 121.254 119.950 0.102 0.000 2.404 84 F HA 0.359 4.886 4.527 -0.001 0.000 0.358 84 F C 0.407 176.270 175.800 0.105 0.000 1.120 84 F CA -0.847 57.190 58.000 0.062 0.000 1.144 84 F CB 1.126 40.165 39.000 0.064 0.000 1.133 84 F HN -0.103 nan 8.300 nan 0.000 0.495 85 G N 5.409 114.043 108.800 -0.278 0.000 2.372 85 G HA2 0.408 4.367 3.960 -0.001 0.000 0.323 85 G HA3 0.408 4.367 3.960 -0.001 0.000 0.323 85 G C -1.823 172.901 174.900 -0.294 0.000 1.152 85 G CA -0.281 44.729 45.100 -0.150 0.000 0.906 85 G HN 0.534 nan 8.290 nan 0.000 0.460 86 Y N 0.512 120.743 120.300 -0.115 0.000 2.496 86 Y HA 0.607 5.156 4.550 -0.001 0.000 0.331 86 Y C 0.540 176.382 175.900 -0.098 0.000 1.140 86 Y CA -0.506 57.561 58.100 -0.054 0.000 1.166 86 Y CB 2.501 41.056 38.460 0.159 0.000 1.249 86 Y HN 0.689 nan 8.280 nan 0.000 0.479 87 A N 3.510 126.415 122.820 0.141 0.000 2.311 87 A HA 0.630 4.949 4.320 -0.001 0.000 0.306 87 A C -1.309 176.359 177.584 0.140 0.000 1.189 87 A CA -0.608 51.461 52.037 0.053 0.000 0.791 87 A CB 0.056 19.028 19.000 -0.047 0.000 1.172 87 A HN 0.525 nan 8.150 nan 0.000 0.481 88 I N 3.657 124.267 120.570 0.066 0.000 2.312 88 I HA 0.206 4.375 4.170 -0.001 0.000 0.291 88 I C -0.133 175.990 176.117 0.011 0.000 1.031 88 I CA -0.411 60.915 61.300 0.044 0.000 1.293 88 I CB 0.965 38.928 38.000 -0.063 0.000 1.403 88 I HN 0.268 nan 8.210 nan 0.000 0.484 89 V N 5.457 125.376 119.914 0.008 0.000 2.334 89 V HA 0.686 4.806 4.120 -0.001 0.000 0.267 89 V C 0.641 176.678 176.094 -0.094 0.000 1.040 89 V CA -0.378 61.891 62.300 -0.052 0.000 0.866 89 V CB 0.616 32.352 31.823 -0.145 0.000 1.019 89 V HN 1.074 nan 8.190 nan 0.000 0.468 90 G N 5.061 113.837 108.800 -0.040 0.000 2.826 90 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.623 90 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.623 90 G C -0.571 174.307 174.900 -0.036 0.000 1.127 90 G CA -0.944 44.144 45.100 -0.020 0.000 1.165 90 G HN 0.654 nan 8.290 nan 0.000 0.504 91 L N 2.430 123.641 121.223 -0.019 0.000 2.437 91 L HA 0.411 4.750 4.340 -0.001 0.000 0.243 91 L C 1.513 178.385 176.870 0.004 0.000 1.346 91 L CA 0.432 55.255 54.840 -0.029 0.000 1.233 91 L CB -0.591 41.452 42.059 -0.026 0.000 1.436 91 L HN 0.600 nan 8.230 nan 0.000 0.416 92 G N 0.171 108.980 108.800 0.015 0.000 2.736 92 G HA2 0.165 4.124 3.960 -0.001 0.000 0.229 92 G HA3 0.165 4.124 3.960 -0.001 0.000 0.229 92 G C 0.690 175.627 174.900 0.060 0.000 1.380 92 G CA -0.410 44.728 45.100 0.064 0.000 1.040 92 G HN 0.332 nan 8.290 nan 0.000 0.568 93 K N -1.652 118.813 120.400 0.108 0.000 2.026 93 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 93 K C 2.099 178.768 176.600 0.116 0.000 1.048 93 K CA 1.324 57.675 56.287 0.106 0.000 0.929 93 K CB -0.372 32.205 32.500 0.128 0.000 0.713 93 K HN 0.417 nan 8.250 nan 0.000 0.439 94 Y N 0.814 121.122 120.300 0.014 0.000 2.242 94 Y HA -0.069 4.480 4.550 -0.002 0.000 0.291 94 Y C 1.963 177.779 175.900 -0.140 0.000 1.137 94 Y CA 1.062 59.138 58.100 -0.041 0.000 1.181 94 Y CB -0.512 37.956 38.460 0.014 0.000 0.989 94 Y HN 0.177 nan 8.280 nan 0.000 0.527 95 A N 0.138 122.867 122.820 -0.151 0.000 1.858 95 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 95 A C 2.240 179.667 177.584 -0.261 0.000 1.190 95 A CA 1.951 53.822 52.037 -0.275 0.000 0.617 95 A CB -1.085 17.809 19.000 -0.178 0.000 0.827 95 A HN 0.485 nan 8.150 nan 0.000 0.443 96 L N -1.191 119.943 121.223 -0.148 0.000 2.341 96 L HA -0.051 4.288 4.340 -0.001 0.000 0.214 96 L C 1.902 178.714 176.870 -0.096 0.000 1.115 96 L CA 1.105 55.890 54.840 -0.091 0.000 0.820 96 L CB -0.470 41.579 42.059 -0.017 0.000 0.944 96 L HN 0.405 nan 8.230 nan 0.000 0.452 97 N N -1.452 117.159 118.700 -0.149 0.000 2.387 97 N HA -0.073 4.666 4.740 -0.001 0.000 0.176 97 N C 1.758 177.062 175.510 -0.344 0.000 1.022 97 N CA 0.551 53.509 53.050 -0.153 0.000 0.883 97 N CB 0.312 38.760 38.487 -0.066 0.000 1.019 97 N HN 0.181 nan 8.380 nan 0.000 0.435 98 Q N -0.274 119.154 119.800 -0.621 0.000 2.581 98 Q HA 0.238 4.577 4.340 -0.001 0.000 0.222 98 Q C 1.800 177.238 176.000 -0.937 0.000 0.904 98 Q CA 0.278 55.443 55.803 -1.064 0.000 0.923 98 Q CB 0.036 27.774 28.738 -1.667 0.000 1.117 98 Q HN 0.188 nan 8.270 nan 0.000 0.618 99 I N 1.688 121.759 120.570 -0.832 0.000 2.110 99 I HA -0.187 3.982 4.170 -0.001 0.000 0.236 99 I C 2.578 178.555 176.117 -0.234 0.000 1.068 99 I CA 1.144 62.144 61.300 -0.500 0.000 1.333 99 I CB -1.365 36.352 38.000 -0.472 0.000 1.054 99 I HN 0.118 nan 8.210 nan 0.000 0.402 100 L N 0.642 121.739 121.223 -0.209 0.000 1.971 100 L HA -0.203 4.136 4.340 -0.001 0.000 0.215 100 L C 0.017 176.869 176.870 -0.030 0.000 1.072 100 L CA 2.169 56.888 54.840 -0.202 0.000 0.758 100 L CB -2.462 39.227 42.059 -0.616 0.000 0.889 100 L HN 0.166 nan 8.230 nan 0.000 0.433 101 P HA -0.145 nan 4.420 nan 0.000 0.220 101 P C 1.392 178.710 177.300 0.030 0.000 1.144 101 P CA 1.607 64.752 63.100 0.075 0.000 0.800 101 P CB -0.175 31.507 31.700 -0.029 0.000 0.772 102 G N -2.257 106.491 108.800 -0.087 0.000 2.650 102 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.214 102 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.214 102 G C 1.000 175.836 174.900 -0.107 0.000 1.136 102 G CA -0.059 44.983 45.100 -0.095 0.000 0.789 102 G HN 0.189 nan 8.290 nan 0.000 0.536 103 F N 1.498 121.433 119.950 -0.025 0.000 2.502 103 F HA 0.145 4.671 4.527 -0.001 0.000 0.298 103 F C 2.774 178.603 175.800 0.048 0.000 1.111 103 F CA 0.586 58.588 58.000 0.004 0.000 1.445 103 F CB 0.166 39.154 39.000 -0.020 0.000 1.081 103 F HN 0.224 nan 8.300 nan 0.000 0.558 104 A N -0.052 122.891 122.820 0.206 0.000 1.930 104 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 104 A C 2.458 180.102 177.584 0.099 0.000 1.175 104 A CA 1.650 53.778 52.037 0.151 0.000 0.627 104 A CB -1.374 17.702 19.000 0.126 0.000 0.815 104 A HN 0.355 nan 8.150 nan 0.000 0.443 105 G N -1.578 107.266 108.800 0.074 0.000 2.920 105 G HA2 0.194 4.153 3.960 -0.001 0.000 0.208 105 G HA3 0.194 4.153 3.960 -0.001 0.000 0.208 105 G C 0.451 175.368 174.900 0.029 0.000 1.159 105 G CA 0.328 45.459 45.100 0.051 0.000 0.784 105 G HN 0.456 nan 8.290 nan 0.000 0.535 106 C N 0.333 119.652 119.300 0.033 0.000 2.676 106 C HA 0.217 4.676 4.460 -0.001 0.000 0.416 106 C C 1.619 176.606 174.990 -0.004 0.000 1.299 106 C CA -0.046 58.983 59.018 0.019 0.000 2.048 106 C CB 0.968 28.743 27.740 0.059 0.000 2.713 106 C HN 0.563 nan 8.230 nan 0.000 0.624 107 Q N -0.209 119.537 119.800 -0.090 0.000 2.352 107 Q HA 0.097 4.436 4.340 -0.001 0.000 0.212 107 Q C 0.628 176.318 176.000 -0.517 0.000 0.888 107 Q CA 0.719 56.345 55.803 -0.294 0.000 0.934 107 Q CB 0.377 28.882 28.738 -0.388 0.000 1.093 107 Q HN 0.783 nan 8.270 nan 0.000 0.523 108 H N -1.627 117.500 119.070 0.096 0.000 3.540 108 H HA 0.322 4.877 4.556 -0.002 0.000 0.259 108 H C -0.144 175.324 175.328 0.234 0.000 1.197 108 H CA -0.000 56.121 56.048 0.122 0.000 1.136 108 H CB 1.234 31.029 29.762 0.054 0.000 1.605 108 H HN -0.060 nan 8.280 nan 0.000 0.657 109 S N 1.484 117.406 115.700 0.371 0.000 2.607 109 S HA 0.733 5.202 4.470 -0.001 0.000 0.303 109 S C 0.255 175.172 174.600 0.529 0.000 1.086 109 S CA -0.927 57.604 58.200 0.553 0.000 0.995 109 S CB 2.751 66.347 63.200 0.660 0.000 1.084 109 S HN 0.459 nan 8.310 nan 0.000 0.507 110 R N -0.118 120.687 120.500 0.509 0.000 2.764 110 R HA 0.673 5.012 4.340 -0.001 0.000 0.270 110 R C -1.881 174.358 176.300 -0.103 0.000 1.014 110 R CA -0.922 55.304 56.100 0.211 0.000 0.904 110 R CB 0.644 31.022 30.300 0.131 0.000 1.236 110 R HN 0.520 nan 8.270 nan 0.000 0.466 111 I N 1.733 122.070 120.570 -0.388 0.000 2.315 111 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 111 I C 0.587 176.596 176.117 -0.181 0.000 1.006 111 I CA -0.209 60.801 61.300 -0.483 0.000 1.265 111 I CB 1.789 39.415 38.000 -0.624 0.000 1.387 111 I HN 0.860 nan 8.210 nan 0.000 0.475 112 E N 5.003 125.137 120.200 -0.109 0.000 2.244 112 E HA 0.372 4.721 4.350 -0.001 0.000 0.196 112 E C 0.002 176.585 176.600 -0.027 0.000 0.939 112 E CA 0.319 56.686 56.400 -0.054 0.000 0.884 112 E CB 0.664 30.333 29.700 -0.053 0.000 0.850 112 E HN 0.691 nan 8.360 nan 0.000 0.481 113 A N -0.128 122.673 122.820 -0.032 0.000 2.594 113 A HA 0.689 5.008 4.320 -0.001 0.000 0.291 113 A C -1.595 175.992 177.584 0.005 0.000 1.105 113 A CA -0.757 51.294 52.037 0.023 0.000 0.694 113 A CB 1.023 20.052 19.000 0.047 0.000 1.291 113 A HN 0.111 nan 8.150 nan 0.000 0.410 114 L N 0.343 121.601 121.223 0.057 0.000 2.354 114 L HA 0.753 5.092 4.340 -0.001 0.000 0.269 114 L C -1.125 175.792 176.870 0.078 0.000 1.005 114 L CA -1.127 53.728 54.840 0.026 0.000 0.819 114 L CB 2.245 44.302 42.059 -0.003 0.000 1.311 114 L HN 0.420 nan 8.230 nan 0.000 0.423 115 V N 1.075 121.005 119.914 0.026 0.000 2.419 115 V HA 0.525 4.644 4.120 -0.001 0.000 0.287 115 V C -0.379 175.613 176.094 -0.171 0.000 1.017 115 V CA -0.278 62.026 62.300 0.006 0.000 0.844 115 V CB 1.416 33.303 31.823 0.106 0.000 1.011 115 V HN 0.811 nan 8.190 nan 0.000 0.429 116 S N 3.061 118.576 115.700 -0.308 0.000 2.627 116 S HA 0.758 5.228 4.470 -0.001 0.000 0.283 116 S C 0.793 175.018 174.600 -0.625 0.000 1.127 116 S CA 0.267 58.229 58.200 -0.397 0.000 0.863 116 S CB 2.161 65.270 63.200 -0.152 0.000 1.121 116 S HN 0.874 nan 8.310 nan 0.000 0.479 117 G N 1.046 109.575 108.800 -0.452 0.000 3.126 117 G HA2 0.181 4.140 3.960 -0.001 0.000 0.224 117 G HA3 0.181 4.140 3.960 -0.001 0.000 0.224 117 G C 0.102 174.965 174.900 -0.063 0.000 1.142 117 G CA -0.341 44.621 45.100 -0.229 0.000 0.759 117 G HN 0.694 nan 8.290 nan 0.000 0.550 118 N N 0.325 118.989 118.700 -0.061 0.000 2.898 118 N HA 0.464 5.203 4.740 -0.001 0.000 0.245 118 N C 1.611 177.102 175.510 -0.032 0.000 1.185 118 N CA 0.010 53.047 53.050 -0.022 0.000 0.879 118 N CB 0.731 39.220 38.487 0.003 0.000 1.157 118 N HN -0.023 nan 8.380 nan 0.000 0.503 119 A N 2.460 125.259 122.820 -0.035 0.000 1.915 119 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 119 A C 1.932 179.504 177.584 -0.020 0.000 1.198 119 A CA 1.508 53.526 52.037 -0.032 0.000 0.647 119 A CB -0.340 18.643 19.000 -0.029 0.000 0.825 119 A HN 0.741 nan 8.150 nan 0.000 0.456 120 E N -0.358 119.835 120.200 -0.012 0.000 2.085 120 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 120 E C 1.999 178.597 176.600 -0.003 0.000 0.994 120 E CA 1.640 58.036 56.400 -0.006 0.000 0.801 120 E CB -0.329 29.370 29.700 -0.002 0.000 0.743 120 E HN 0.810 nan 8.360 nan 0.000 0.453 121 K N 0.812 121.211 120.400 -0.003 0.000 2.076 121 K HA -0.003 4.316 4.320 -0.001 0.000 0.204 121 K C 2.218 178.819 176.600 0.002 0.000 1.051 121 K CA 0.927 57.216 56.287 0.003 0.000 0.949 121 K CB -0.042 32.461 32.500 0.005 0.000 0.726 121 K HN 0.062 nan 8.250 nan 0.000 0.443 122 A N 1.737 124.550 122.820 -0.011 0.000 1.877 122 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 122 A C 1.910 179.495 177.584 0.001 0.000 1.186 122 A CA 1.753 53.784 52.037 -0.011 0.000 0.620 122 A CB -0.433 18.551 19.000 -0.028 0.000 0.822 122 A HN 0.304 nan 8.150 nan 0.000 0.443 123 K N -0.598 119.799 120.400 -0.004 0.000 2.152 123 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 123 K C 1.788 178.392 176.600 0.008 0.000 1.048 123 K CA 1.467 57.753 56.287 -0.001 0.000 0.933 123 K CB -0.348 32.148 32.500 -0.007 0.000 0.721 123 K HN 0.574 nan 8.250 nan 0.000 0.447 124 I N 0.220 120.796 120.570 0.011 0.000 2.193 124 I HA -0.242 3.928 4.170 -0.001 0.000 0.240 124 I C 2.174 178.313 176.117 0.036 0.000 1.084 124 I CA 0.931 62.239 61.300 0.015 0.000 1.365 124 I CB -0.217 37.791 38.000 0.012 0.000 1.064 124 I HN -0.091 nan 8.210 nan 0.000 0.410 125 V N 1.200 121.149 119.914 0.059 0.000 2.407 125 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 125 V C 2.727 178.919 176.094 0.164 0.000 1.055 125 V CA 1.913 64.293 62.300 0.134 0.000 1.049 125 V CB -1.076 30.806 31.823 0.098 0.000 0.662 125 V HN 0.486 nan 8.190 nan 0.000 0.455 126 A N 0.180 123.049 122.820 0.082 0.000 1.883 126 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 126 A C 2.415 180.038 177.584 0.064 0.000 1.186 126 A CA 2.263 54.342 52.037 0.068 0.000 0.624 126 A CB -0.801 18.217 19.000 0.030 0.000 0.822 126 A HN 0.587 nan 8.150 nan 0.000 0.444 127 A N -0.436 122.404 122.820 0.034 0.000 1.969 127 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 127 A C 1.864 179.435 177.584 -0.022 0.000 1.169 127 A CA 1.480 53.520 52.037 0.005 0.000 0.635 127 A CB -0.452 18.545 19.000 -0.006 0.000 0.810 127 A HN 0.650 nan 8.150 nan 0.000 0.445 128 E N -1.754 118.428 120.200 -0.030 0.000 2.204 128 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 128 E C 0.389 176.771 176.600 -0.363 0.000 0.989 128 E CA 1.045 57.335 56.400 -0.183 0.000 0.824 128 E CB -0.136 29.444 29.700 -0.199 0.000 0.756 128 E HN 0.832 nan 8.360 nan 0.000 0.477 129 Y N -0.545 119.738 120.300 -0.028 0.000 2.636 129 Y HA 0.280 4.829 4.550 -0.002 0.000 0.260 129 Y C 1.185 177.065 175.900 -0.034 0.000 1.177 129 Y CA 0.043 58.123 58.100 -0.034 0.000 1.209 129 Y CB 1.177 39.604 38.460 -0.055 0.000 1.166 129 Y HN 0.027 nan 8.280 nan 0.000 0.531 130 G N 0.825 109.656 108.800 0.052 0.000 2.258 130 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.274 130 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.274 130 G C -0.026 174.897 174.900 0.038 0.000 1.021 130 G CA 0.401 45.520 45.100 0.032 0.000 0.798 130 G HN 0.167 nan 8.290 nan 0.000 0.507 131 V N 0.349 120.293 119.914 0.049 0.000 2.732 131 V HA 0.341 4.460 4.120 -0.001 0.000 0.297 131 V C 0.786 176.891 176.094 0.018 0.000 1.060 131 V CA -0.527 61.789 62.300 0.027 0.000 1.038 131 V CB 1.695 33.531 31.823 0.022 0.000 1.003 131 V HN 0.410 nan 8.190 nan 0.000 0.481 132 D N 5.302 125.709 120.400 0.012 0.000 2.401 132 D HA 0.125 4.764 4.640 -0.001 0.000 0.254 132 D C -1.559 174.742 176.300 0.002 0.000 1.192 132 D CA -1.745 52.258 54.000 0.006 0.000 0.885 132 D CB 1.685 42.487 40.800 0.005 0.000 1.147 132 D HN 0.206 nan 8.370 nan 0.000 0.478 133 P HA -0.142 nan 4.420 nan 0.000 0.217 133 P C 0.949 178.227 177.300 -0.035 0.000 1.148 133 P CA 1.249 64.339 63.100 -0.017 0.000 0.834 133 P CB 0.187 31.876 31.700 -0.019 0.000 0.783 134 R N -0.716 119.760 120.500 -0.039 0.000 2.189 134 R HA -0.036 4.303 4.340 -0.001 0.000 0.223 134 R C 1.103 177.346 176.300 -0.096 0.000 1.092 134 R CA 0.873 56.930 56.100 -0.071 0.000 0.989 134 R CB -0.304 29.963 30.300 -0.055 0.000 0.876 134 R HN 0.084 nan 8.270 nan 0.000 0.457 135 K N 0.687 121.074 120.400 -0.021 0.000 2.708 135 K HA 0.230 4.549 4.320 -0.001 0.000 0.219 135 K C -0.453 176.231 176.600 0.141 0.000 1.068 135 K CA 0.152 56.486 56.287 0.079 0.000 1.212 135 K CB 0.264 32.834 32.500 0.115 0.000 0.978 135 K HN 0.070 nan 8.250 nan 0.000 0.475 136 I N 1.313 121.880 120.570 -0.004 0.000 2.336 136 I HA 0.232 4.402 4.170 -0.001 0.000 0.292 136 I C -0.712 175.395 176.117 -0.018 0.000 0.991 136 I CA -0.994 60.334 61.300 0.047 0.000 1.227 136 I CB 0.839 38.829 38.000 -0.017 0.000 1.366 136 I HN 0.040 nan 8.210 nan 0.000 0.466 137 Y N 3.465 123.747 120.300 -0.030 0.000 2.485 137 Y HA 0.336 4.885 4.550 -0.001 0.000 0.345 137 Y C -0.029 175.828 175.900 -0.072 0.000 0.998 137 Y CA -1.249 56.846 58.100 -0.009 0.000 1.059 137 Y CB 1.369 39.868 38.460 0.065 0.000 1.234 137 Y HN 0.588 nan 8.280 nan 0.000 0.461 138 D N -0.995 119.450 120.400 0.075 0.000 2.487 138 D HA 0.151 4.791 4.640 -0.001 0.000 0.262 138 D C 0.079 176.379 176.300 -0.000 0.000 1.130 138 D CA -0.490 53.442 54.000 -0.113 0.000 1.038 138 D CB 0.439 41.197 40.800 -0.071 0.000 1.142 138 D HN 0.398 nan 8.370 nan 0.000 0.575 139 Y N -0.795 119.601 120.300 0.160 0.000 2.497 139 Y HA -0.040 4.510 4.550 -0.001 0.000 0.292 139 Y C 2.547 178.609 175.900 0.271 0.000 1.137 139 Y CA 1.069 59.306 58.100 0.227 0.000 1.285 139 Y CB -0.633 37.927 38.460 0.167 0.000 0.991 139 Y HN 0.480 nan 8.280 nan 0.000 0.556 140 S N 0.022 115.906 115.700 0.306 0.000 2.439 140 S HA -0.073 4.397 4.470 -0.001 0.000 0.224 140 S C 1.383 176.115 174.600 0.220 0.000 1.029 140 S CA 0.607 58.944 58.200 0.229 0.000 0.946 140 S CB -0.519 62.770 63.200 0.148 0.000 0.797 140 S HN 0.538 nan 8.310 nan 0.000 0.504 141 N N 0.812 119.648 118.700 0.226 0.000 2.276 141 N HA 0.087 4.827 4.740 -0.001 0.000 0.212 141 N C 0.800 176.514 175.510 0.340 0.000 1.127 141 N CA -0.473 52.704 53.050 0.211 0.000 0.834 141 N CB -0.838 37.721 38.487 0.119 0.000 1.014 141 N HN 0.384 nan 8.380 nan 0.000 0.491 142 F N 2.274 122.369 119.950 0.241 0.000 2.120 142 F HA -0.185 4.341 4.527 -0.001 0.000 0.300 142 F C 1.329 177.199 175.800 0.118 0.000 1.095 142 F CA 1.652 59.784 58.000 0.220 0.000 1.249 142 F CB -0.156 39.022 39.000 0.297 0.000 0.995 142 F HN 0.011 nan 8.300 nan 0.000 0.480 143 D N 0.418 120.805 120.400 -0.023 0.000 2.265 143 D HA -0.184 4.455 4.640 -0.001 0.000 0.208 143 D C 1.786 177.996 176.300 -0.151 0.000 0.977 143 D CA 1.051 54.950 54.000 -0.168 0.000 0.871 143 D CB -0.375 40.426 40.800 0.002 0.000 0.925 143 D HN 0.454 nan 8.370 nan 0.000 0.485 144 K N 1.017 121.412 120.400 -0.008 0.000 2.574 144 K HA -0.034 4.285 4.320 -0.001 0.000 0.193 144 K C 2.171 178.805 176.600 0.057 0.000 1.035 144 K CA 0.124 56.448 56.287 0.063 0.000 0.982 144 K CB -0.143 32.442 32.500 0.141 0.000 0.795 144 K HN 0.401 nan 8.250 nan 0.000 0.491 145 I N -2.540 117.923 120.570 -0.179 0.000 2.756 145 I HA -0.122 4.047 4.170 -0.001 0.000 0.262 145 I C 2.119 178.121 176.117 -0.192 0.000 1.225 145 I CA 0.884 61.996 61.300 -0.313 0.000 1.472 145 I CB -0.532 37.067 38.000 -0.668 0.000 1.094 145 I HN -0.098 nan 8.210 nan 0.000 0.454 146 A N 2.044 124.763 122.820 -0.168 0.000 2.076 146 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 146 A C 2.283 179.825 177.584 -0.069 0.000 1.160 146 A CA 1.532 53.499 52.037 -0.117 0.000 0.653 146 A CB -0.517 18.427 19.000 -0.093 0.000 0.801 146 A HN 0.562 nan 8.150 nan 0.000 0.455 147 K N -0.473 119.903 120.400 -0.039 0.000 2.365 147 K HA -0.009 4.310 4.320 -0.001 0.000 0.197 147 K C -0.064 176.528 176.600 -0.013 0.000 1.042 147 K CA 0.445 56.722 56.287 -0.015 0.000 0.987 147 K CB 0.174 32.678 32.500 0.007 0.000 0.779 147 K HN 0.286 nan 8.250 nan 0.000 0.484 148 D N 1.145 121.533 120.400 -0.020 0.000 2.428 148 D HA 0.111 4.750 4.640 -0.001 0.000 0.221 148 D C -2.094 174.175 176.300 -0.052 0.000 1.123 148 D CA -2.464 51.524 54.000 -0.019 0.000 0.869 148 D CB 1.549 42.354 40.800 0.008 0.000 1.032 148 D HN -0.163 nan 8.370 nan 0.000 0.506 149 P HA -0.111 nan 4.420 nan 0.000 0.218 149 P C 0.750 178.014 177.300 -0.060 0.000 1.148 149 P CA 1.118 64.190 63.100 -0.047 0.000 0.822 149 P CB 0.314 31.997 31.700 -0.028 0.000 0.784 150 K N -1.006 119.363 120.400 -0.052 0.000 2.555 150 K HA 0.054 4.373 4.320 -0.001 0.000 0.193 150 K C 0.477 177.012 176.600 -0.107 0.000 1.032 150 K CA 0.324 56.575 56.287 -0.060 0.000 1.004 150 K CB -0.199 32.281 32.500 -0.033 0.000 0.804 150 K HN 0.241 nan 8.250 nan 0.000 0.496 151 I N 1.731 122.223 120.570 -0.130 0.000 2.306 151 I HA 0.020 4.189 4.170 -0.001 0.000 0.288 151 I C 0.283 176.250 176.117 -0.249 0.000 1.036 151 I CA -0.267 60.919 61.300 -0.190 0.000 1.221 151 I CB 1.250 39.139 38.000 -0.185 0.000 1.385 151 I HN 0.048 nan 8.210 nan 0.000 0.472 152 D N 5.067 125.230 120.400 -0.395 0.000 2.277 152 D HA 0.191 4.830 4.640 -0.001 0.000 0.209 152 D C 0.651 176.708 176.300 -0.406 0.000 0.970 152 D CA 0.632 54.361 54.000 -0.450 0.000 0.874 152 D CB 0.875 41.182 40.800 -0.822 0.000 0.982 152 D HN 0.562 nan 8.370 nan 0.000 0.504 153 A N 0.333 122.829 122.820 -0.539 0.000 2.602 153 A HA 0.586 4.905 4.320 -0.001 0.000 0.290 153 A C -0.984 176.504 177.584 -0.161 0.000 1.114 153 A CA -0.664 51.186 52.037 -0.312 0.000 0.683 153 A CB 1.568 20.376 19.000 -0.319 0.000 1.281 153 A HN -0.041 nan 8.150 nan 0.000 0.416 154 V N -2.163 117.761 119.914 0.017 0.000 2.815 154 V HA 0.834 4.953 4.120 -0.001 0.000 0.314 154 V C -1.144 175.164 176.094 0.356 0.000 1.064 154 V CA -0.792 61.618 62.300 0.182 0.000 0.952 154 V CB 1.765 33.697 31.823 0.182 0.000 1.020 154 V HN 1.121 nan 8.190 nan 0.000 0.439 155 Y N 3.693 124.137 120.300 0.241 0.000 2.363 155 Y HA 0.637 5.186 4.550 -0.002 0.000 0.325 155 Y C -0.374 175.560 175.900 0.057 0.000 0.984 155 Y CA -2.221 55.994 58.100 0.190 0.000 1.248 155 Y CB 1.185 39.760 38.460 0.191 0.000 1.116 155 Y HN 0.718 nan 8.280 nan 0.000 0.470 156 I N 7.663 128.426 120.570 0.322 0.000 2.322 156 I HA 0.206 4.375 4.170 -0.001 0.000 0.292 156 I C 0.215 176.283 176.117 -0.082 0.000 1.060 156 I CA 0.353 61.667 61.300 0.024 0.000 1.309 156 I CB 0.536 38.504 38.000 -0.052 0.000 1.415 156 I HN 0.515 nan 8.210 nan 0.000 0.492 157 I N 7.509 127.987 120.570 -0.154 0.000 3.176 157 I HA 0.261 4.430 4.170 -0.001 0.000 0.339 157 I C -0.072 175.997 176.117 -0.080 0.000 1.505 157 I CA -0.038 61.180 61.300 -0.136 0.000 0.969 157 I CB -0.120 37.757 38.000 -0.204 0.000 1.636 157 I HN 0.421 nan 8.210 nan 0.000 0.523 158 L N 1.209 122.368 121.223 -0.107 0.000 2.416 158 L HA 0.572 4.911 4.340 -0.001 0.000 0.263 158 L C -2.185 174.574 176.870 -0.185 0.000 1.065 158 L CA -1.959 52.771 54.840 -0.183 0.000 0.798 158 L CB 0.418 42.281 42.059 -0.325 0.000 1.267 158 L HN -0.092 nan 8.230 nan 0.000 0.467 159 P HA 0.029 nan 4.420 nan 0.000 0.268 159 P C -0.155 176.622 177.300 -0.872 0.000 1.208 159 P CA -0.058 62.283 63.100 -1.265 0.000 0.777 159 P CB 0.368 31.205 31.700 -1.437 0.000 0.875 160 N N 0.946 119.072 118.700 -0.956 0.000 2.060 160 N HA -0.183 4.556 4.740 -0.001 0.000 0.195 160 N C 1.583 176.662 175.510 -0.719 0.000 1.028 160 N CA 2.114 54.574 53.050 -0.984 0.000 0.861 160 N CB -1.169 37.091 38.487 -0.378 0.000 1.029 160 N HN 0.494 nan 8.380 nan 0.000 0.428 161 S N 0.290 115.736 115.700 -0.423 0.000 2.500 161 S HA 0.004 4.473 4.470 -0.001 0.000 0.239 161 S C 1.745 176.239 174.600 -0.177 0.000 0.989 161 S CA 0.542 58.600 58.200 -0.236 0.000 0.951 161 S CB -0.386 62.719 63.200 -0.158 0.000 0.759 161 S HN 0.300 nan 8.310 nan 0.000 0.523 162 L N -0.133 120.966 121.223 -0.205 0.000 2.640 162 L HA 0.292 4.631 4.340 -0.001 0.000 0.230 162 L C 2.160 179.134 176.870 0.173 0.000 1.123 162 L CA 0.047 54.879 54.840 -0.012 0.000 0.900 162 L CB -0.527 41.489 42.059 -0.071 0.000 1.146 162 L HN 0.371 nan 8.230 nan 0.000 0.484 163 H N 0.668 119.729 119.070 -0.016 0.000 2.267 163 H HA -0.186 4.369 4.556 -0.002 0.000 0.297 163 H C 2.407 177.782 175.328 0.079 0.000 1.080 163 H CA 1.066 57.130 56.048 0.027 0.000 1.278 163 H CB 0.205 29.970 29.762 0.005 0.000 1.365 163 H HN 0.417 nan 8.280 nan 0.000 0.489 164 A N 1.237 124.170 122.820 0.189 0.000 1.869 164 A HA -0.322 3.997 4.320 -0.001 0.000 0.218 164 A C 2.205 179.842 177.584 0.088 0.000 1.203 164 A CA 2.151 54.264 52.037 0.125 0.000 0.638 164 A CB -0.853 18.188 19.000 0.070 0.000 0.831 164 A HN 0.598 nan 8.150 nan 0.000 0.450 165 E N -1.211 119.004 120.200 0.025 0.000 2.065 165 E HA -0.247 4.103 4.350 -0.001 0.000 0.201 165 E C 1.724 178.188 176.600 -0.227 0.000 1.016 165 E CA 1.946 58.264 56.400 -0.136 0.000 0.818 165 E CB -0.280 29.255 29.700 -0.274 0.000 0.749 165 E HN 0.641 nan 8.360 nan 0.000 0.453 166 F N 0.212 120.122 119.950 -0.067 0.000 2.367 166 F HA 0.052 4.578 4.527 -0.001 0.000 0.298 166 F C 2.303 178.099 175.800 -0.006 0.000 1.094 166 F CA 0.716 58.641 58.000 -0.125 0.000 1.409 166 F CB -0.398 38.384 39.000 -0.364 0.000 1.064 166 F HN 0.119 nan 8.300 nan 0.000 0.528 167 A N 0.707 123.615 122.820 0.147 0.000 1.858 167 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 167 A C 2.245 179.886 177.584 0.094 0.000 1.190 167 A CA 1.580 53.648 52.037 0.051 0.000 0.617 167 A CB -1.030 18.057 19.000 0.145 0.000 0.827 167 A HN 0.339 nan 8.150 nan 0.000 0.443 168 I N -0.847 119.846 120.570 0.204 0.000 2.163 168 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 168 I C 2.803 179.032 176.117 0.187 0.000 1.085 168 I CA 1.599 63.051 61.300 0.253 0.000 1.347 168 I CB -0.391 37.691 38.000 0.136 0.000 1.044 168 I HN 0.296 nan 8.210 nan 0.000 0.408 169 R N 0.667 121.239 120.500 0.119 0.000 2.105 169 R HA -0.152 4.187 4.340 -0.001 0.000 0.239 169 R C 2.428 178.843 176.300 0.191 0.000 1.135 169 R CA 1.487 57.677 56.100 0.151 0.000 0.967 169 R CB -0.472 29.929 30.300 0.169 0.000 0.861 169 R HN 0.396 nan 8.270 nan 0.000 0.442 170 A N 0.537 123.498 122.820 0.236 0.000 1.930 170 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 170 A C 1.805 179.346 177.584 -0.072 0.000 1.175 170 A CA 1.112 53.181 52.037 0.054 0.000 0.627 170 A CB -0.478 18.544 19.000 0.037 0.000 0.815 170 A HN 0.171 nan 8.150 nan 0.000 0.443 171 F N 0.302 120.289 119.950 0.062 0.000 2.146 171 F HA -0.060 4.466 4.527 -0.002 0.000 0.298 171 F C 2.245 178.036 175.800 -0.015 0.000 1.096 171 F CA 1.581 59.588 58.000 0.013 0.000 1.275 171 F CB -0.311 38.707 39.000 0.029 0.000 1.008 171 F HN 0.138 nan 8.300 nan 0.000 0.480 172 K N -0.259 120.250 120.400 0.182 0.000 2.211 172 K HA -0.025 4.294 4.320 -0.001 0.000 0.203 172 K C 1.949 178.563 176.600 0.025 0.000 1.050 172 K CA 0.981 57.319 56.287 0.085 0.000 0.945 172 K CB -0.337 32.201 32.500 0.064 0.000 0.732 172 K HN 0.179 nan 8.250 nan 0.000 0.451 173 A N 0.698 123.510 122.820 -0.013 0.000 2.235 173 A HA 0.150 4.469 4.320 -0.001 0.000 0.208 173 A C 1.171 178.702 177.584 -0.088 0.000 1.172 173 A CA 0.708 52.690 52.037 -0.092 0.000 0.786 173 A CB -0.506 18.364 19.000 -0.216 0.000 0.804 173 A HN 0.388 nan 8.150 nan 0.000 0.479 174 G N -0.303 108.477 108.800 -0.033 0.000 2.246 174 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.273 174 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.273 174 G C -0.124 174.708 174.900 -0.113 0.000 1.055 174 G CA 0.553 45.626 45.100 -0.046 0.000 0.851 174 G HN 0.447 nan 8.290 nan 0.000 0.500 175 K N -0.157 120.169 120.400 -0.123 0.000 2.340 175 K HA 0.510 4.829 4.320 -0.001 0.000 0.244 175 K C 0.136 176.619 176.600 -0.195 0.000 0.973 175 K CA -1.005 55.159 56.287 -0.205 0.000 0.828 175 K CB 1.149 33.528 32.500 -0.201 0.000 1.226 175 K HN 0.311 nan 8.250 nan 0.000 0.437 176 H N 0.152 119.206 119.070 -0.026 0.000 2.679 176 H HA 0.256 4.811 4.556 -0.001 0.000 0.369 176 H C -0.303 174.967 175.328 -0.095 0.000 1.178 176 H CA -0.126 55.959 56.048 0.061 0.000 1.419 176 H CB 1.028 30.877 29.762 0.146 0.000 1.458 176 H HN 0.047 nan 8.280 nan 0.000 0.605 177 V N 3.689 123.645 119.914 0.069 0.000 2.525 177 V HA 0.106 4.226 4.120 -0.001 0.000 0.299 177 V C -0.054 176.087 176.094 0.080 0.000 1.034 177 V CA -0.697 61.564 62.300 -0.064 0.000 0.863 177 V CB 1.685 33.249 31.823 -0.431 0.000 0.999 177 V HN 0.585 nan 8.190 nan 0.000 0.423 178 M N 5.826 125.474 119.600 0.079 0.000 2.129 178 M HA 0.623 5.102 4.480 -0.001 0.000 0.348 178 M C -0.855 175.461 176.300 0.027 0.000 1.116 178 M CA 0.256 55.544 55.300 -0.020 0.000 1.022 178 M CB 0.871 33.323 32.600 -0.247 0.000 1.599 178 M HN 0.771 nan 8.290 nan 0.000 0.449 179 C N 5.379 124.692 119.300 0.021 0.000 2.441 179 C HA 0.604 5.063 4.460 -0.001 0.000 0.318 179 C C -0.088 174.879 174.990 -0.040 0.000 1.222 179 C CA -0.630 58.386 59.018 -0.004 0.000 1.474 179 C CB 1.275 28.998 27.740 -0.028 0.000 2.125 179 C HN 0.898 nan 8.230 nan 0.000 0.479 180 E N 2.495 122.631 120.200 -0.107 0.000 2.410 180 E HA 0.241 4.590 4.350 -0.001 0.000 0.255 180 E C -0.273 176.268 176.600 -0.098 0.000 1.194 180 E CA 0.160 56.520 56.400 -0.067 0.000 0.955 180 E CB 0.794 30.480 29.700 -0.023 0.000 0.988 180 E HN 0.735 nan 8.360 nan 0.000 0.461 181 K N 0.254 120.579 120.400 -0.124 0.000 2.098 181 K HA 0.524 4.844 4.320 -0.001 0.000 0.258 181 K C -2.650 173.971 176.600 0.035 0.000 0.973 181 K CA -1.904 54.300 56.287 -0.138 0.000 0.898 181 K CB -0.215 31.998 32.500 -0.479 0.000 1.057 181 K HN 0.011 nan 8.250 nan 0.000 0.447 182 P HA 0.026 nan 4.420 nan 0.000 0.269 182 P C 0.484 177.860 177.300 0.127 0.000 1.209 182 P CA -0.386 62.734 63.100 0.032 0.000 0.776 182 P CB 0.534 32.248 31.700 0.023 0.000 0.876 183 M N 1.941 121.602 119.600 0.101 0.000 2.082 183 M HA -0.159 4.320 4.480 -0.001 0.000 0.258 183 M C 0.406 176.839 176.300 0.222 0.000 1.069 183 M CA 2.269 57.667 55.300 0.163 0.000 1.102 183 M CB -0.127 32.546 32.600 0.122 0.000 1.336 183 M HN 0.486 nan 8.290 nan 0.000 0.404 184 A N -1.919 120.955 122.820 0.090 0.000 2.493 184 A HA 0.432 4.751 4.320 -0.001 0.000 0.300 184 A C 0.384 177.951 177.584 -0.028 0.000 1.152 184 A CA -0.012 52.032 52.037 0.012 0.000 0.643 184 A CB 0.001 19.028 19.000 0.045 0.000 1.316 184 A HN 0.337 nan 8.150 nan 0.000 0.469 185 T N -1.572 112.956 114.554 -0.043 0.000 3.086 185 T HA 0.426 4.775 4.350 -0.001 0.000 0.250 185 T C 0.553 175.252 174.700 -0.001 0.000 1.074 185 T CA 0.903 62.991 62.100 -0.021 0.000 0.988 185 T CB -0.691 68.157 68.868 -0.034 0.000 0.988 185 T HN 1.840 nan 8.240 nan 0.000 0.530 186 S N -0.480 115.217 115.700 -0.005 0.000 2.549 186 S HA 0.598 5.067 4.470 -0.001 0.000 0.280 186 S C 0.778 175.369 174.600 -0.015 0.000 1.109 186 S CA -0.681 57.514 58.200 -0.007 0.000 0.905 186 S CB 1.859 65.053 63.200 -0.011 0.000 1.081 186 S HN -0.116 nan 8.310 nan 0.000 0.477 187 V N 2.240 122.134 119.914 -0.032 0.000 2.255 187 V HA -0.161 3.958 4.120 -0.001 0.000 0.247 187 V C 3.085 179.153 176.094 -0.043 0.000 1.051 187 V CA 2.669 64.935 62.300 -0.056 0.000 1.018 187 V CB -1.624 30.138 31.823 -0.102 0.000 0.641 187 V HN 1.078 nan 8.190 nan 0.000 0.445 188 A N -0.086 122.710 122.820 -0.040 0.000 1.903 188 A HA -0.354 3.966 4.320 -0.001 0.000 0.219 188 A C 1.977 179.555 177.584 -0.011 0.000 1.191 188 A CA 2.477 54.496 52.037 -0.029 0.000 0.638 188 A CB -0.841 18.144 19.000 -0.026 0.000 0.823 188 A HN 0.570 nan 8.150 nan 0.000 0.451 189 D N -0.811 119.587 120.400 -0.003 0.000 2.178 189 D HA -0.109 4.530 4.640 -0.001 0.000 0.201 189 D C 1.982 178.302 176.300 0.034 0.000 0.980 189 D CA 1.242 55.251 54.000 0.014 0.000 0.842 189 D CB -0.581 40.227 40.800 0.014 0.000 0.948 189 D HN 0.490 nan 8.370 nan 0.000 0.472 190 C N 0.176 119.493 119.300 0.027 0.000 2.425 190 C HA -0.113 4.346 4.460 -0.001 0.000 0.277 190 C C 2.653 177.667 174.990 0.041 0.000 1.280 190 C CA 0.428 59.473 59.018 0.046 0.000 1.744 190 C CB -0.733 27.025 27.740 0.029 0.000 1.989 190 C HN 0.318 nan 8.230 nan 0.000 0.491 191 Q N 0.969 120.778 119.800 0.014 0.000 2.079 191 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 191 Q C 2.305 178.312 176.000 0.011 0.000 0.974 191 Q CA 1.601 57.407 55.803 0.006 0.000 0.840 191 Q CB -0.318 28.412 28.738 -0.015 0.000 0.898 191 Q HN 0.564 nan 8.270 nan 0.000 0.430 192 R N -0.836 119.675 120.500 0.018 0.000 2.120 192 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 192 R C 2.291 178.620 176.300 0.047 0.000 1.123 192 R CA 1.593 57.707 56.100 0.023 0.000 0.975 192 R CB -0.242 30.073 30.300 0.025 0.000 0.866 192 R HN 0.371 nan 8.270 nan 0.000 0.446 193 M N 0.008 119.657 119.600 0.081 0.000 2.156 193 M HA -0.093 4.386 4.480 -0.001 0.000 0.264 193 M C 2.185 178.531 176.300 0.077 0.000 1.067 193 M CA 1.560 56.954 55.300 0.155 0.000 1.131 193 M CB -0.154 32.562 32.600 0.194 0.000 1.368 193 M HN 0.079 nan 8.290 nan 0.000 0.416 194 I N 0.299 120.893 120.570 0.040 0.000 2.179 194 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 194 I C 1.847 177.913 176.117 -0.086 0.000 1.088 194 I CA 1.156 62.450 61.300 -0.011 0.000 1.357 194 I CB -0.617 37.394 38.000 0.019 0.000 1.051 194 I HN 0.263 nan 8.210 nan 0.000 0.409 195 D N 1.179 121.544 120.400 -0.058 0.000 2.117 195 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 195 D C 2.223 178.446 176.300 -0.128 0.000 0.987 195 D CA 1.607 55.563 54.000 -0.073 0.000 0.829 195 D CB -0.163 40.613 40.800 -0.039 0.000 0.961 195 D HN 0.349 nan 8.370 nan 0.000 0.460 196 A N 0.798 123.537 122.820 -0.134 0.000 1.969 196 A HA 0.051 4.371 4.320 -0.001 0.000 0.218 196 A C 2.271 179.508 177.584 -0.579 0.000 1.169 196 A CA 1.782 53.710 52.037 -0.181 0.000 0.635 196 A CB -0.456 18.556 19.000 0.020 0.000 0.810 196 A HN 0.225 nan 8.150 nan 0.000 0.445 197 A N 0.080 122.389 122.820 -0.852 0.000 1.898 197 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 197 A C 2.083 179.328 177.584 -0.565 0.000 1.181 197 A CA 1.680 52.925 52.037 -1.320 0.000 0.620 197 A CB -0.370 18.186 19.000 -0.740 0.000 0.819 197 A HN 0.511 nan 8.150 nan 0.000 0.442 198 K N -0.306 119.909 120.400 -0.309 0.000 2.211 198 K HA 0.029 4.348 4.320 -0.001 0.000 0.203 198 K C 2.138 178.657 176.600 -0.136 0.000 1.050 198 K CA 0.905 57.095 56.287 -0.162 0.000 0.945 198 K CB -0.219 32.220 32.500 -0.100 0.000 0.732 198 K HN 0.443 nan 8.250 nan 0.000 0.451 199 A N 1.097 123.823 122.820 -0.157 0.000 1.968 199 A HA 0.023 4.342 4.320 -0.001 0.000 0.217 199 A C 2.150 179.687 177.584 -0.079 0.000 1.169 199 A CA 1.494 53.473 52.037 -0.096 0.000 0.638 199 A CB -0.247 18.707 19.000 -0.076 0.000 0.812 199 A HN 0.283 nan 8.150 nan 0.000 0.446 200 A N -1.149 121.603 122.820 -0.114 0.000 2.238 200 A HA 0.273 4.592 4.320 -0.001 0.000 0.210 200 A C 0.894 178.458 177.584 -0.034 0.000 1.179 200 A CA 0.734 52.747 52.037 -0.040 0.000 0.827 200 A CB -0.529 18.501 19.000 0.050 0.000 0.856 200 A HN 0.748 nan 8.150 nan 0.000 0.488 201 N N -0.817 117.846 118.700 -0.060 0.000 2.740 201 N HA -0.144 4.595 4.740 -0.001 0.000 0.248 201 N C -0.712 174.820 175.510 0.037 0.000 1.062 201 N CA 0.993 54.033 53.050 -0.016 0.000 0.704 201 N CB -0.870 37.616 38.487 -0.002 0.000 0.968 201 N HN 0.371 nan 8.380 nan 0.000 0.547 202 K N 0.438 120.869 120.400 0.052 0.000 2.350 202 K HA 0.452 4.771 4.320 -0.001 0.000 0.241 202 K C 0.053 176.870 176.600 0.363 0.000 0.994 202 K CA -0.654 55.766 56.287 0.221 0.000 0.839 202 K CB 1.083 33.718 32.500 0.224 0.000 1.244 202 K HN 0.149 nan 8.250 nan 0.000 0.443 203 K N 0.882 121.664 120.400 0.636 0.000 2.118 203 K HA 0.391 4.710 4.320 -0.001 0.000 0.267 203 K C -0.495 176.386 176.600 0.469 0.000 0.991 203 K CA -0.817 55.706 56.287 0.393 0.000 0.916 203 K CB 0.780 33.400 32.500 0.201 0.000 1.041 203 K HN 0.201 nan 8.250 nan 0.000 0.455 204 L N 3.802 125.240 121.223 0.358 0.000 2.343 204 L HA 0.477 4.816 4.340 -0.001 0.000 0.278 204 L C -1.192 175.827 176.870 0.248 0.000 0.996 204 L CA -0.256 54.819 54.840 0.392 0.000 0.831 204 L CB 1.410 43.722 42.059 0.422 0.000 1.232 204 L HN 0.719 nan 8.230 nan 0.000 0.413 205 M N 5.353 125.075 119.600 0.202 0.000 2.395 205 M HA 0.576 5.055 4.480 -0.001 0.000 0.307 205 M C -1.485 174.890 176.300 0.124 0.000 1.091 205 M CA -0.663 54.739 55.300 0.169 0.000 0.919 205 M CB 1.489 34.175 32.600 0.143 0.000 1.662 205 M HN 0.446 nan 8.290 nan 0.000 0.440 206 I N 3.138 123.802 120.570 0.157 0.000 2.440 206 I HA 0.309 4.478 4.170 -0.001 0.000 0.294 206 I C 1.081 177.194 176.117 -0.007 0.000 0.995 206 I CA -0.473 60.862 61.300 0.059 0.000 1.306 206 I CB 1.006 39.067 38.000 0.101 0.000 1.407 206 I HN 0.919 nan 8.210 nan 0.000 0.501 207 G N 5.840 114.575 108.800 -0.109 0.000 2.924 207 G HA2 0.067 4.026 3.960 -0.001 0.000 0.273 207 G HA3 0.067 4.026 3.960 -0.001 0.000 0.273 207 G C -0.465 174.358 174.900 -0.129 0.000 0.734 207 G CA -0.056 45.023 45.100 -0.036 0.000 2.065 207 G HN 0.463 nan 8.290 nan 0.000 0.580 208 Y N 1.568 121.884 120.300 0.026 0.000 2.888 208 Y HA 0.150 4.699 4.550 -0.002 0.000 0.341 208 Y C 2.141 178.058 175.900 0.028 0.000 1.241 208 Y CA -1.129 56.891 58.100 -0.134 0.000 1.440 208 Y CB 0.374 38.392 38.460 -0.737 0.000 1.517 208 Y HN 0.642 nan 8.280 nan 0.000 0.518 209 R N -1.481 119.184 120.500 0.275 0.000 2.154 209 R HA -0.210 4.129 4.340 -0.001 0.000 0.248 209 R C 1.272 177.695 176.300 0.205 0.000 1.155 209 R CA 2.029 58.278 56.100 0.249 0.000 0.979 209 R CB -1.300 29.070 30.300 0.117 0.000 0.869 209 R HN 0.495 nan 8.270 nan 0.000 0.452 210 C N 0.801 120.236 119.300 0.225 0.000 2.449 210 C HA 0.005 4.464 4.460 -0.001 0.000 0.283 210 C C 1.733 176.737 174.990 0.023 0.000 1.453 210 C CA 0.364 59.492 59.018 0.183 0.000 1.779 210 C CB -1.510 26.472 27.740 0.403 0.000 1.779 210 C HN 0.557 nan 8.230 nan 0.000 0.546 211 H N -2.335 116.569 119.070 -0.276 0.000 2.547 211 H HA 0.011 4.566 4.556 -0.002 0.000 0.266 211 H C 0.257 174.842 175.328 -1.239 0.000 0.988 211 H CA 0.615 56.175 56.048 -0.814 0.000 1.147 211 H CB 0.186 29.394 29.762 -0.923 0.000 1.365 211 H HN 0.607 nan 8.280 nan 0.000 0.589 212 Y N -0.707 119.591 120.300 -0.004 0.000 2.809 212 Y HA 0.128 4.677 4.550 -0.001 0.000 0.251 212 Y C -0.390 175.478 175.900 -0.054 0.000 1.136 212 Y CA -0.845 57.231 58.100 -0.040 0.000 1.185 212 Y CB 0.413 38.846 38.460 -0.046 0.000 1.260 212 Y HN 0.021 nan 8.280 nan 0.000 0.576 213 D N 1.358 121.759 120.400 0.001 0.000 2.317 213 D HA 0.257 4.896 4.640 -0.001 0.000 0.234 213 D C -1.873 174.418 176.300 -0.015 0.000 1.112 213 D CA -2.130 51.861 54.000 -0.014 0.000 0.840 213 D CB 1.675 42.461 40.800 -0.024 0.000 1.078 213 D HN -0.118 nan 8.370 nan 0.000 0.486 214 P HA -0.258 nan 4.420 nan 0.000 0.217 214 P C 1.459 178.760 177.300 0.001 0.000 1.162 214 P CA 1.451 64.555 63.100 0.006 0.000 0.901 214 P CB 0.081 31.793 31.700 0.019 0.000 0.793 215 M N -1.641 117.962 119.600 0.005 0.000 2.175 215 M HA -0.113 4.366 4.480 -0.001 0.000 0.264 215 M C 1.826 178.137 176.300 0.018 0.000 1.063 215 M CA 1.514 56.820 55.300 0.010 0.000 1.119 215 M CB -1.801 30.805 32.600 0.010 0.000 1.377 215 M HN 0.043 nan 8.290 nan 0.000 0.415 216 N N 0.076 118.785 118.700 0.016 0.000 2.084 216 N HA -0.127 4.612 4.740 -0.001 0.000 0.190 216 N C 1.684 177.178 175.510 -0.026 0.000 1.030 216 N CA 1.032 54.104 53.050 0.037 0.000 0.849 216 N CB -0.108 38.392 38.487 0.021 0.000 1.012 216 N HN 0.250 nan 8.380 nan 0.000 0.423 217 R N 1.118 121.574 120.500 -0.075 0.000 2.152 217 R HA 0.020 4.359 4.340 -0.001 0.000 0.232 217 R C 1.976 178.255 176.300 -0.035 0.000 1.117 217 R CA 0.682 56.728 56.100 -0.089 0.000 0.981 217 R CB -0.930 29.318 30.300 -0.087 0.000 0.870 217 R HN 0.243 nan 8.270 nan 0.000 0.451 218 A N 0.923 123.736 122.820 -0.012 0.000 1.929 218 A HA 0.076 4.395 4.320 -0.001 0.000 0.216 218 A C 2.339 179.930 177.584 0.012 0.000 1.176 218 A CA 1.382 53.420 52.037 0.002 0.000 0.628 218 A CB -0.425 18.580 19.000 0.008 0.000 0.816 218 A HN 0.294 nan 8.150 nan 0.000 0.444 219 A N -0.554 122.284 122.820 0.029 0.000 1.930 219 A HA 0.033 4.352 4.320 -0.001 0.000 0.217 219 A C 2.195 179.805 177.584 0.042 0.000 1.175 219 A CA 1.667 53.732 52.037 0.048 0.000 0.627 219 A CB -0.797 18.258 19.000 0.092 0.000 0.815 219 A HN 0.332 nan 8.150 nan 0.000 0.443 220 V N 0.086 120.024 119.914 0.039 0.000 2.358 220 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 220 V C 2.533 178.630 176.094 0.006 0.000 1.047 220 V CA 2.385 64.702 62.300 0.029 0.000 1.035 220 V CB -0.565 31.259 31.823 0.003 0.000 0.658 220 V HN 0.694 nan 8.190 nan 0.000 0.452 221 K N 0.405 120.804 120.400 -0.002 0.000 2.026 221 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 221 K C 2.125 178.723 176.600 -0.003 0.000 1.048 221 K CA 2.071 58.355 56.287 -0.005 0.000 0.929 221 K CB -0.285 32.211 32.500 -0.006 0.000 0.713 221 K HN 0.520 nan 8.250 nan 0.000 0.439 222 L N -0.577 120.646 121.223 -0.000 0.000 2.131 222 L HA -0.049 4.290 4.340 -0.001 0.000 0.210 222 L C 1.944 178.809 176.870 -0.008 0.000 1.092 222 L CA 1.482 56.320 54.840 -0.003 0.000 0.759 222 L CB -0.495 41.564 42.059 0.000 0.000 0.903 222 L HN 0.121 nan 8.230 nan 0.000 0.435 223 I N -0.466 120.100 120.570 -0.008 0.000 2.202 223 I HA -0.138 4.031 4.170 -0.001 0.000 0.242 223 I C 2.479 178.582 176.117 -0.022 0.000 1.091 223 I CA 0.770 62.058 61.300 -0.019 0.000 1.368 223 I CB -0.409 37.576 38.000 -0.026 0.000 1.058 223 I HN 0.253 nan 8.210 nan 0.000 0.410 224 R N 1.285 121.775 120.500 -0.015 0.000 2.293 224 R HA -0.106 4.233 4.340 -0.001 0.000 0.219 224 R C 1.233 177.526 176.300 -0.012 0.000 1.091 224 R CA 0.802 56.894 56.100 -0.013 0.000 1.004 224 R CB -0.642 29.656 30.300 -0.004 0.000 0.865 224 R HN 0.557 nan 8.270 nan 0.000 0.469 225 E N 0.415 120.608 120.200 -0.012 0.000 2.463 225 E HA 0.040 4.389 4.350 -0.001 0.000 0.193 225 E C -0.210 176.381 176.600 -0.014 0.000 1.041 225 E CA -0.312 56.081 56.400 -0.011 0.000 0.879 225 E CB -0.121 29.573 29.700 -0.009 0.000 0.997 225 E HN 0.239 nan 8.360 nan 0.000 0.478 226 N N 1.735 120.425 118.700 -0.018 0.000 2.738 226 N HA -0.253 4.486 4.740 -0.001 0.000 0.249 226 N C 0.312 175.810 175.510 -0.020 0.000 1.047 226 N CA 0.147 53.185 53.050 -0.021 0.000 0.707 226 N CB -0.444 38.032 38.487 -0.019 0.000 0.937 226 N HN 0.363 nan 8.380 nan 0.000 0.545 227 Q N -0.239 119.549 119.800 -0.020 0.000 2.425 227 Q HA 0.106 4.445 4.340 -0.001 0.000 0.204 227 Q C 1.733 177.720 176.000 -0.021 0.000 0.933 227 Q CA 0.494 56.285 55.803 -0.020 0.000 0.939 227 Q CB 0.406 29.134 28.738 -0.017 0.000 1.044 227 Q HN 0.594 nan 8.270 nan 0.000 0.513 228 L N -1.308 119.901 121.223 -0.023 0.000 2.609 228 L HA 0.296 4.635 4.340 -0.001 0.000 0.230 228 L C 1.030 177.884 176.870 -0.026 0.000 1.087 228 L CA 0.241 55.067 54.840 -0.024 0.000 0.874 228 L CB 0.259 42.301 42.059 -0.029 0.000 1.114 228 L HN 0.256 nan 8.230 nan 0.000 0.488 229 G N 1.393 110.177 108.800 -0.027 0.000 2.527 229 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.227 229 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.227 229 G C -0.278 174.603 174.900 -0.032 0.000 1.291 229 G CA -0.267 44.818 45.100 -0.026 0.000 0.904 229 G HN 0.166 nan 8.290 nan 0.000 0.577 230 K N 0.619 121.001 120.400 -0.030 0.000 2.383 230 K HA 0.432 4.751 4.320 -0.001 0.000 0.286 230 K C 0.692 177.265 176.600 -0.044 0.000 1.051 230 K CA -0.407 55.859 56.287 -0.035 0.000 0.974 230 K CB -0.117 32.366 32.500 -0.027 0.000 0.968 230 K HN 0.453 nan 8.250 nan 0.000 0.475 231 L N 3.974 125.160 121.223 -0.062 0.000 2.380 231 L HA 0.196 4.535 4.340 -0.001 0.000 0.273 231 L C 1.252 178.078 176.870 -0.074 0.000 1.138 231 L CA -0.056 54.736 54.840 -0.080 0.000 0.832 231 L CB 1.100 43.086 42.059 -0.122 0.000 1.124 231 L HN 1.006 nan 8.230 nan 0.000 0.454 232 G N 2.712 111.474 108.800 -0.062 0.000 2.709 232 G HA2 0.215 4.174 3.960 -0.001 0.000 0.197 232 G HA3 0.215 4.174 3.960 -0.001 0.000 0.197 232 G C -0.171 174.708 174.900 -0.035 0.000 1.111 232 G CA 0.053 45.128 45.100 -0.042 0.000 0.716 232 G HN 0.416 nan 8.290 nan 0.000 0.754 233 M N 1.632 121.207 119.600 -0.040 0.000 2.326 233 M HA 0.700 5.180 4.480 -0.001 0.000 0.292 233 M C -1.844 174.419 176.300 -0.063 0.000 1.081 233 M CA -0.926 54.362 55.300 -0.020 0.000 0.919 233 M CB 2.403 35.014 32.600 0.019 0.000 1.634 233 M HN -0.161 nan 8.290 nan 0.000 0.451 234 V N 3.799 123.658 119.914 -0.092 0.000 2.531 234 V HA 0.732 4.851 4.120 -0.001 0.000 0.301 234 V C -0.556 175.392 176.094 -0.243 0.000 1.034 234 V CA -0.547 61.654 62.300 -0.165 0.000 0.865 234 V CB 2.163 33.848 31.823 -0.230 0.000 0.995 234 V HN 0.901 nan 8.190 nan 0.000 0.424 235 T N 2.881 117.270 114.554 -0.276 0.000 2.856 235 T HA 0.755 5.104 4.350 -0.001 0.000 0.283 235 T C -0.124 174.415 174.700 -0.267 0.000 1.008 235 T CA -0.600 61.227 62.100 -0.455 0.000 0.997 235 T CB 1.759 70.391 68.868 -0.395 0.000 0.992 235 T HN 0.908 nan 8.240 nan 0.000 0.454 236 T N -0.224 114.150 114.554 -0.299 0.000 2.916 236 T HA 0.703 5.052 4.350 -0.001 0.000 0.305 236 T C -1.950 172.716 174.700 -0.057 0.000 1.119 236 T CA -0.847 61.220 62.100 -0.056 0.000 1.008 236 T CB 2.177 70.956 68.868 -0.149 0.000 1.129 236 T HN 0.414 nan 8.240 nan 0.000 0.480 237 D N 1.936 122.403 120.400 0.112 0.000 2.947 237 D HA 0.418 5.057 4.640 -0.001 0.000 0.224 237 D C -1.143 175.229 176.300 0.121 0.000 1.230 237 D CA -0.568 53.464 54.000 0.054 0.000 0.871 237 D CB 2.139 42.940 40.800 0.003 0.000 1.671 237 D HN 0.582 nan 8.370 nan 0.000 0.507 238 N N 0.886 119.663 118.700 0.129 0.000 2.549 238 N HA 0.316 5.055 4.740 -0.001 0.000 0.290 238 N C -1.459 174.113 175.510 0.103 0.000 1.122 238 N CA -0.388 52.742 53.050 0.133 0.000 0.885 238 N CB 1.988 40.627 38.487 0.253 0.000 1.455 238 N HN 0.160 nan 8.380 nan 0.000 0.521 239 S N 0.964 116.704 115.700 0.067 0.000 2.546 239 S HA 0.602 5.071 4.470 -0.001 0.000 0.274 239 S C -1.401 173.246 174.600 0.077 0.000 1.121 239 S CA -0.704 57.542 58.200 0.077 0.000 0.887 239 S CB 2.793 66.027 63.200 0.057 0.000 1.094 239 S HN 0.504 nan 8.310 nan 0.000 0.474 240 D N 0.577 121.051 120.400 0.123 0.000 2.812 240 D HA 0.256 4.895 4.640 -0.001 0.000 0.210 240 D C -1.170 175.212 176.300 0.136 0.000 1.260 240 D CA -0.353 53.709 54.000 0.102 0.000 0.817 240 D CB 1.521 42.372 40.800 0.085 0.000 1.694 240 D HN 0.283 nan 8.370 nan 0.000 0.530 241 V N 3.464 123.432 119.914 0.089 0.000 2.458 241 V HA 0.048 4.167 4.120 -0.001 0.000 0.287 241 V C 0.798 176.911 176.094 0.033 0.000 1.009 241 V CA 0.140 62.490 62.300 0.084 0.000 1.091 241 V CB 0.227 32.083 31.823 0.055 0.000 0.960 241 V HN 0.616 nan 8.190 nan 0.000 0.476 242 M N 5.661 125.275 119.600 0.024 0.000 2.227 242 M HA 0.222 4.701 4.480 -0.001 0.000 0.349 242 M C -0.321 175.908 176.300 -0.119 0.000 1.443 242 M CA 0.146 55.360 55.300 -0.142 0.000 1.110 242 M CB 0.232 32.678 32.600 -0.258 0.000 1.773 242 M HN 0.643 nan 8.290 nan 0.000 0.463 243 D N 4.199 124.518 120.400 -0.135 0.000 2.461 243 D HA 0.139 4.779 4.640 -0.001 0.000 0.240 243 D C 0.638 176.856 176.300 -0.136 0.000 1.094 243 D CA -0.198 53.737 54.000 -0.109 0.000 0.868 243 D CB 0.953 41.712 40.800 -0.069 0.000 1.062 243 D HN 0.740 nan 8.370 nan 0.000 0.530 244 Q N 2.928 122.638 119.800 -0.149 0.000 2.508 244 Q HA -0.131 4.208 4.340 -0.001 0.000 0.214 244 Q C 0.033 175.971 176.000 -0.104 0.000 0.979 244 Q CA 0.778 56.493 55.803 -0.148 0.000 0.911 244 Q CB -0.040 28.605 28.738 -0.155 0.000 0.969 244 Q HN 0.347 nan 8.270 nan 0.000 0.504 245 N N 1.397 120.048 118.700 -0.082 0.000 2.446 245 N HA -0.047 4.693 4.740 -0.001 0.000 0.179 245 N C -0.191 175.290 175.510 -0.048 0.000 1.054 245 N CA 0.450 53.467 53.050 -0.056 0.000 0.905 245 N CB -0.006 38.455 38.487 -0.043 0.000 0.973 245 N HN 0.343 nan 8.380 nan 0.000 0.448 246 D N 1.153 121.516 120.400 -0.062 0.000 2.348 246 D HA 0.097 4.736 4.640 -0.001 0.000 0.253 246 D C -1.680 174.587 176.300 -0.055 0.000 1.161 246 D CA -1.967 52.003 54.000 -0.051 0.000 0.876 246 D CB 1.703 42.465 40.800 -0.063 0.000 1.160 246 D HN -0.042 nan 8.370 nan 0.000 0.459 247 P HA -0.114 nan 4.420 nan 0.000 0.217 247 P C 0.791 178.093 177.300 0.005 0.000 1.148 247 P CA 1.559 64.663 63.100 0.006 0.000 0.828 247 P CB 0.215 31.936 31.700 0.035 0.000 0.783 248 A N -0.689 122.117 122.820 -0.024 0.000 2.014 248 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 248 A C 2.066 179.404 177.584 -0.410 0.000 1.163 248 A CA 1.145 53.140 52.037 -0.070 0.000 0.652 248 A CB -0.810 18.193 19.000 0.005 0.000 0.808 248 A HN 0.099 nan 8.150 nan 0.000 0.449 249 Q N -0.215 119.386 119.800 -0.331 0.000 2.389 249 Q HA -0.060 4.279 4.340 -0.001 0.000 0.204 249 Q C 1.836 177.594 176.000 -0.403 0.000 0.944 249 Q CA 0.852 56.392 55.803 -0.438 0.000 0.908 249 Q CB -0.295 28.255 28.738 -0.312 0.000 1.002 249 Q HN 0.807 nan 8.270 nan 0.000 0.493 250 Q N 0.181 119.828 119.800 -0.256 0.000 2.030 250 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 250 Q C 2.001 177.961 176.000 -0.065 0.000 0.986 250 Q CA 1.670 57.397 55.803 -0.127 0.000 0.843 250 Q CB -0.332 28.388 28.738 -0.031 0.000 0.904 250 Q HN 0.654 nan 8.270 nan 0.000 0.420 251 W N 0.511 121.796 121.300 -0.026 0.000 2.525 251 W HA -0.032 4.627 4.660 -0.001 0.000 0.259 251 W C 0.959 177.471 176.519 -0.012 0.000 1.253 251 W CA 0.235 57.568 57.345 -0.021 0.000 1.262 251 W CB -0.348 29.098 29.460 -0.022 0.000 1.122 251 W HN 0.042 nan 8.180 nan 0.000 0.607 252 R N 0.988 121.165 120.500 -0.538 0.000 2.280 252 R HA 0.030 4.369 4.340 -0.001 0.000 0.207 252 R C 1.936 178.178 176.300 -0.098 0.000 1.043 252 R CA 0.779 56.597 56.100 -0.470 0.000 1.006 252 R CB -0.199 29.644 30.300 -0.763 0.000 0.885 252 R HN 0.310 nan 8.270 nan 0.000 0.467 253 L N 0.080 121.256 121.223 -0.078 0.000 2.607 253 L HA 0.151 4.490 4.340 -0.001 0.000 0.228 253 L C 0.345 177.240 176.870 0.041 0.000 1.123 253 L CA -0.039 54.793 54.840 -0.013 0.000 0.890 253 L CB 0.202 42.210 42.059 -0.084 0.000 1.103 253 L HN -0.102 nan 8.230 nan 0.000 0.468 254 R N 0.697 121.248 120.500 0.085 0.000 2.215 254 R HA 0.176 4.515 4.340 -0.001 0.000 0.337 254 R C 0.846 177.209 176.300 0.105 0.000 1.010 254 R CA -0.327 55.827 56.100 0.091 0.000 0.871 254 R CB 1.336 31.703 30.300 0.112 0.000 1.134 254 R HN -0.024 nan 8.270 nan 0.000 0.477 255 R N 2.153 122.692 120.500 0.065 0.000 2.133 255 R HA -0.214 4.125 4.340 -0.001 0.000 0.247 255 R C 1.572 177.899 176.300 0.045 0.000 1.151 255 R CA 2.064 58.192 56.100 0.046 0.000 0.971 255 R CB -0.023 30.281 30.300 0.007 0.000 0.866 255 R HN 0.671 nan 8.270 nan 0.000 0.447 256 E N -0.736 119.486 120.200 0.037 0.000 2.204 256 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 256 E C 1.551 178.159 176.600 0.014 0.000 0.989 256 E CA 1.132 57.542 56.400 0.018 0.000 0.824 256 E CB 0.072 29.778 29.700 0.009 0.000 0.756 256 E HN 0.382 nan 8.360 nan 0.000 0.477 257 L N -0.673 120.584 121.223 0.056 0.000 2.316 257 L HA 0.147 4.486 4.340 -0.001 0.000 0.207 257 L C 2.328 179.251 176.870 0.087 0.000 1.070 257 L CA 0.741 55.597 54.840 0.027 0.000 0.820 257 L CB -0.012 42.103 42.059 0.093 0.000 0.992 257 L HN 0.069 nan 8.230 nan 0.000 0.466 258 A N -0.638 122.347 122.820 0.275 0.000 1.930 258 A HA 0.216 4.535 4.320 -0.001 0.000 0.215 258 A C 1.987 179.685 177.584 0.190 0.000 1.176 258 A CA 1.314 53.581 52.037 0.384 0.000 0.632 258 A CB -0.546 18.665 19.000 0.351 0.000 0.819 258 A HN 0.491 nan 8.150 nan 0.000 0.445 259 G N -2.776 106.090 108.800 0.110 0.000 2.268 259 G HA2 0.208 4.167 3.960 -0.001 0.000 0.240 259 G HA3 0.208 4.167 3.960 -0.001 0.000 0.240 259 G C 1.021 175.984 174.900 0.105 0.000 1.010 259 G CA 0.643 45.789 45.100 0.078 0.000 0.618 259 G HN 2.122 nan 8.290 nan 0.000 0.516 260 G N -1.785 107.092 108.800 0.129 0.000 2.340 260 G HA2 0.676 4.635 3.960 -0.001 0.000 0.299 260 G HA3 0.676 4.635 3.960 -0.001 0.000 0.299 260 G C 0.341 175.328 174.900 0.145 0.000 1.291 260 G CA 0.860 46.026 45.100 0.111 0.000 0.841 260 G HN 1.454 nan 8.290 nan 0.000 0.500 261 G N -0.783 108.088 108.800 0.119 0.000 2.975 261 G HA2 0.474 4.433 3.960 -0.001 0.000 0.159 261 G HA3 0.474 4.433 3.960 -0.001 0.000 0.159 261 G C 1.854 176.679 174.900 -0.125 0.000 1.525 261 G CA 1.521 46.677 45.100 0.093 0.000 1.075 261 G HN 1.775 nan 8.290 nan 0.000 0.574 262 S N -0.731 114.584 115.700 -0.643 0.000 2.440 262 S HA -0.143 4.326 4.470 -0.001 0.000 0.238 262 S C 2.281 176.702 174.600 -0.298 0.000 1.010 262 S CA 1.616 59.273 58.200 -0.905 0.000 0.972 262 S CB -0.271 62.333 63.200 -0.994 0.000 0.774 262 S HN 0.385 nan 8.310 nan 0.000 0.501 263 L N 0.761 121.889 121.223 -0.159 0.000 2.072 263 L HA 0.193 4.532 4.340 -0.001 0.000 0.205 263 L C 2.461 179.221 176.870 -0.183 0.000 1.079 263 L CA 1.696 56.404 54.840 -0.220 0.000 0.752 263 L CB -0.726 41.107 42.059 -0.377 0.000 0.906 263 L HN 0.234 nan 8.230 nan 0.000 0.436 264 M N -0.797 118.767 119.600 -0.060 0.000 2.175 264 M HA -0.176 4.303 4.480 -0.001 0.000 0.264 264 M C 1.892 178.200 176.300 0.012 0.000 1.063 264 M CA 1.708 57.004 55.300 -0.008 0.000 1.119 264 M CB -1.078 31.589 32.600 0.111 0.000 1.377 264 M HN 0.399 nan 8.290 nan 0.000 0.415 265 D N 0.116 120.543 120.400 0.045 0.000 2.144 265 D HA -0.017 4.623 4.640 -0.001 0.000 0.207 265 D C 1.717 178.065 176.300 0.080 0.000 0.970 265 D CA 1.061 55.123 54.000 0.103 0.000 0.853 265 D CB 0.343 41.290 40.800 0.245 0.000 1.007 265 D HN 0.464 nan 8.370 nan 0.000 0.469 266 I N -4.459 116.164 120.570 0.089 0.000 4.730 266 I HA 0.478 4.647 4.170 -0.001 0.000 0.332 266 I C 1.937 178.198 176.117 0.239 0.000 1.299 266 I CA -0.062 61.382 61.300 0.240 0.000 1.294 266 I CB 0.300 38.477 38.000 0.295 0.000 1.317 266 I HN -0.022 nan 8.210 nan 0.000 0.457 267 G N 2.299 111.152 108.800 0.089 0.000 2.422 267 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 267 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 267 G C 1.565 176.487 174.900 0.036 0.000 1.140 267 G CA 0.875 46.057 45.100 0.138 0.000 0.775 267 G HN 0.475 nan 8.290 nan 0.000 0.545 268 I N -0.674 119.837 120.570 -0.099 0.000 2.399 268 I HA -0.261 3.908 4.170 -0.001 0.000 0.254 268 I C 2.263 178.371 176.117 -0.014 0.000 1.146 268 I CA 1.218 62.440 61.300 -0.130 0.000 1.412 268 I CB 0.015 37.912 38.000 -0.171 0.000 1.076 268 I HN 0.237 nan 8.210 nan 0.000 0.432 269 Y N 0.706 121.114 120.300 0.180 0.000 2.163 269 Y HA -0.099 4.450 4.550 -0.001 0.000 0.288 269 Y C 2.602 178.655 175.900 0.256 0.000 1.136 269 Y CA 1.567 59.833 58.100 0.277 0.000 1.147 269 Y CB -1.242 37.405 38.460 0.312 0.000 0.987 269 Y HN 0.176 nan 8.280 nan 0.000 0.509 270 G N -0.400 108.655 108.800 0.425 0.000 2.402 270 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 270 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 270 G C 1.673 176.584 174.900 0.018 0.000 1.162 270 G CA 0.970 46.157 45.100 0.145 0.000 0.777 270 G HN 0.306 nan 8.290 nan 0.000 0.539 271 L N 1.262 122.575 121.223 0.150 0.000 1.961 271 L HA -0.064 4.275 4.340 -0.001 0.000 0.210 271 L C 2.388 179.216 176.870 -0.070 0.000 1.072 271 L CA 2.395 57.260 54.840 0.042 0.000 0.749 271 L CB -0.838 41.142 42.059 -0.131 0.000 0.889 271 L HN 0.255 nan 8.230 nan 0.000 0.432 272 N N -0.322 118.345 118.700 -0.055 0.000 2.104 272 N HA -0.184 4.555 4.740 -0.001 0.000 0.190 272 N C 1.779 177.039 175.510 -0.417 0.000 1.024 272 N CA 1.620 54.624 53.050 -0.077 0.000 0.853 272 N CB -0.331 38.200 38.487 0.074 0.000 1.008 272 N HN 0.560 nan 8.380 nan 0.000 0.424 273 G N -0.293 108.183 108.800 -0.539 0.000 2.418 273 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 273 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 273 G C 1.536 175.812 174.900 -1.040 0.000 1.158 273 G CA 1.419 45.820 45.100 -1.166 0.000 0.771 273 G HN 0.362 nan 8.290 nan 0.000 0.545 274 T N 0.552 114.708 114.554 -0.663 0.000 2.788 274 T HA -0.084 4.265 4.350 -0.001 0.000 0.268 274 T C 2.502 176.944 174.700 -0.431 0.000 1.044 274 T CA 1.227 63.043 62.100 -0.472 0.000 1.139 274 T CB -0.109 68.633 68.868 -0.211 0.000 0.867 274 T HN 0.286 nan 8.240 nan 0.000 0.454 275 R N 0.338 120.640 120.500 -0.330 0.000 2.062 275 R HA -0.044 4.296 4.340 -0.001 0.000 0.229 275 R C 2.407 178.445 176.300 -0.437 0.000 1.128 275 R CA 1.523 57.481 56.100 -0.238 0.000 0.960 275 R CB -0.390 29.904 30.300 -0.009 0.000 0.855 275 R HN 0.650 nan 8.270 nan 0.000 0.432 276 Y N -0.860 119.309 120.300 -0.219 0.000 2.544 276 Y HA 0.182 4.731 4.550 -0.002 0.000 0.286 276 Y C 1.568 177.324 175.900 -0.240 0.000 1.141 276 Y CA 0.084 58.053 58.100 -0.218 0.000 1.299 276 Y CB -0.527 37.908 38.460 -0.041 0.000 1.030 276 Y HN -0.086 nan 8.280 nan 0.000 0.543 277 L N -0.296 120.816 121.223 -0.185 0.000 2.162 277 L HA -0.016 4.323 4.340 -0.001 0.000 0.205 277 L C 2.157 178.892 176.870 -0.225 0.000 1.086 277 L CA 0.758 55.528 54.840 -0.117 0.000 0.778 277 L CB -0.202 41.738 42.059 -0.197 0.000 0.928 277 L HN 0.284 nan 8.230 nan 0.000 0.446 278 L N -0.710 120.281 121.223 -0.387 0.000 2.209 278 L HA 0.105 4.444 4.340 -0.001 0.000 0.207 278 L C 1.399 178.031 176.870 -0.396 0.000 1.094 278 L CA 0.756 55.335 54.840 -0.434 0.000 0.790 278 L CB -0.423 41.212 42.059 -0.705 0.000 0.932 278 L HN 0.472 nan 8.230 nan 0.000 0.447 279 G N 1.256 109.703 108.800 -0.588 0.000 2.160 279 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 279 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 279 G C -0.005 174.510 174.900 -0.643 0.000 1.022 279 G CA 0.571 45.209 45.100 -0.771 0.000 0.741 279 G HN 0.562 nan 8.290 nan 0.000 0.508 280 E N -1.443 118.402 120.200 -0.591 0.000 2.445 280 E HA 0.705 5.054 4.350 -0.001 0.000 0.279 280 E C -1.206 175.493 176.600 0.165 0.000 1.018 280 E CA -1.288 55.070 56.400 -0.071 0.000 0.816 280 E CB 1.189 30.906 29.700 0.029 0.000 1.356 280 E HN -0.008 nan 8.360 nan 0.000 0.462 281 E N 1.308 121.682 120.200 0.291 0.000 2.214 281 E HA 0.370 4.719 4.350 -0.001 0.000 0.274 281 E C -2.258 174.304 176.600 -0.063 0.000 0.977 281 E CA -2.224 54.309 56.400 0.223 0.000 0.827 281 E CB 1.485 31.294 29.700 0.181 0.000 1.130 281 E HN 0.368 nan 8.360 nan 0.000 0.394 282 P HA 0.157 nan 4.420 nan 0.000 0.275 282 P C 0.676 177.600 177.300 -0.626 0.000 1.228 282 P CA -0.018 62.407 63.100 -1.125 0.000 0.786 282 P CB 0.755 31.818 31.700 -1.063 0.000 0.927 283 I N -0.682 119.582 120.570 -0.511 0.000 3.783 283 I HA 0.264 4.433 4.170 -0.001 0.000 0.310 283 I C 0.427 176.349 176.117 -0.325 0.000 1.274 283 I CA 0.070 61.156 61.300 -0.357 0.000 1.294 283 I CB -0.095 37.776 38.000 -0.214 0.000 1.051 283 I HN 0.355 nan 8.210 nan 0.000 0.435 284 E N 1.495 121.499 120.200 -0.327 0.000 2.388 284 E HA 0.584 4.933 4.350 -0.001 0.000 0.280 284 E C -1.138 175.345 176.600 -0.194 0.000 1.019 284 E CA -1.054 55.210 56.400 -0.226 0.000 0.806 284 E CB 2.298 31.915 29.700 -0.138 0.000 1.246 284 E HN 0.025 nan 8.360 nan 0.000 0.443 285 V N -0.902 118.941 119.914 -0.119 0.000 2.876 285 V HA 0.819 4.938 4.120 -0.001 0.000 0.312 285 V C -0.866 175.234 176.094 0.010 0.000 1.085 285 V CA -0.911 61.360 62.300 -0.048 0.000 0.945 285 V CB 1.866 33.661 31.823 -0.047 0.000 1.017 285 V HN 0.805 nan 8.190 nan 0.000 0.428 286 R N 1.934 122.470 120.500 0.060 0.000 2.744 286 R HA 0.968 5.307 4.340 -0.001 0.000 0.279 286 R C -0.818 175.568 176.300 0.143 0.000 0.977 286 R CA -0.322 55.825 56.100 0.079 0.000 0.906 286 R CB 2.393 32.726 30.300 0.055 0.000 1.197 286 R HN 1.359 nan 8.270 nan 0.000 0.463 287 A N 1.383 124.300 122.820 0.161 0.000 2.597 287 A HA 0.549 4.868 4.320 -0.001 0.000 0.292 287 A C -2.303 175.441 177.584 0.267 0.000 1.057 287 A CA -0.588 51.584 52.037 0.225 0.000 0.674 287 A CB 1.556 20.703 19.000 0.245 0.000 1.278 287 A HN 0.638 nan 8.150 nan 0.000 0.416 288 Y N 0.176 120.554 120.300 0.130 0.000 2.492 288 Y HA 0.783 5.332 4.550 -0.002 0.000 0.346 288 Y C -0.409 175.573 175.900 0.137 0.000 0.997 288 Y CA -0.175 57.992 58.100 0.111 0.000 1.025 288 Y CB 2.235 40.741 38.460 0.076 0.000 1.263 288 Y HN 1.030 nan 8.280 nan 0.000 0.454 289 T N 5.359 119.463 114.554 -0.750 0.000 2.912 289 T HA 0.578 4.927 4.350 -0.001 0.000 0.299 289 T C -2.494 171.796 174.700 -0.682 0.000 1.052 289 T CA -0.342 61.431 62.100 -0.545 0.000 0.996 289 T CB 0.797 69.556 68.868 -0.182 0.000 1.070 289 T HN 0.588 nan 8.240 nan 0.000 0.465 290 Y N 2.029 122.028 120.300 -0.502 0.000 2.479 290 Y HA 0.651 5.200 4.550 -0.001 0.000 0.338 290 Y C -1.342 174.450 175.900 -0.181 0.000 1.055 290 Y CA -0.614 57.313 58.100 -0.288 0.000 1.023 290 Y CB 2.041 40.404 38.460 -0.162 0.000 1.287 290 Y HN 0.639 nan 8.280 nan 0.000 0.447 291 S N 4.927 119.979 115.700 -1.080 0.000 2.619 291 S HA 0.162 4.631 4.470 -0.001 0.000 0.280 291 S C -1.613 172.496 174.600 -0.818 0.000 1.150 291 S CA -0.948 56.777 58.200 -0.792 0.000 0.978 291 S CB 1.407 64.363 63.200 -0.406 0.000 1.041 291 S HN 0.750 nan 8.310 nan 0.000 0.485 292 D N 4.006 124.139 120.400 -0.445 0.000 2.658 292 D HA -0.025 4.614 4.640 -0.001 0.000 0.230 292 D C -1.121 175.153 176.300 -0.043 0.000 1.118 292 D CA -0.824 53.105 54.000 -0.119 0.000 0.848 292 D CB 0.962 41.820 40.800 0.097 0.000 1.160 292 D HN 0.186 nan 8.370 nan 0.000 0.497 293 P HA -0.058 nan 4.420 nan 0.000 0.229 293 P C 0.347 177.664 177.300 0.028 0.000 1.160 293 P CA 0.525 63.634 63.100 0.015 0.000 0.777 293 P CB 0.467 32.196 31.700 0.048 0.000 0.814 294 N N -0.366 118.356 118.700 0.037 0.000 2.236 294 N HA 0.006 4.745 4.740 -0.001 0.000 0.196 294 N C 0.227 175.736 175.510 -0.001 0.000 1.114 294 N CA 0.215 53.277 53.050 0.021 0.000 0.859 294 N CB 0.052 38.556 38.487 0.029 0.000 0.982 294 N HN 0.147 nan 8.380 nan 0.000 0.493 295 D N 1.821 122.225 120.400 0.006 0.000 2.352 295 D HA -0.002 4.637 4.640 -0.001 0.000 0.245 295 D C 1.118 177.310 176.300 -0.180 0.000 1.224 295 D CA -0.101 53.856 54.000 -0.072 0.000 0.879 295 D CB 1.031 41.830 40.800 -0.002 0.000 1.057 295 D HN 0.314 nan 8.370 nan 0.000 0.491 296 E N 3.218 123.311 120.200 -0.180 0.000 2.273 296 E HA -0.231 4.119 4.350 -0.001 0.000 0.198 296 E C 1.307 177.735 176.600 -0.286 0.000 1.002 296 E CA 0.841 57.133 56.400 -0.179 0.000 0.828 296 E CB 0.025 29.645 29.700 -0.134 0.000 0.747 296 E HN 0.387 nan 8.360 nan 0.000 0.491 297 R N -0.065 120.108 120.500 -0.545 0.000 2.115 297 R HA -0.050 4.290 4.340 -0.001 0.000 0.230 297 R C 0.505 176.407 176.300 -0.664 0.000 1.111 297 R CA 1.196 56.830 56.100 -0.777 0.000 0.976 297 R CB -0.096 29.419 30.300 -1.309 0.000 0.870 297 R HN 0.248 nan 8.270 nan 0.000 0.445 298 F N -0.518 119.415 119.950 -0.027 0.000 2.925 298 F HA 0.191 4.717 4.527 -0.001 0.000 0.302 298 F C 1.324 177.099 175.800 -0.041 0.000 1.189 298 F CA -0.740 57.245 58.000 -0.025 0.000 1.346 298 F CB -0.059 38.918 39.000 -0.038 0.000 0.954 298 F HN -0.278 nan 8.300 nan 0.000 0.506 299 V N 0.040 119.979 119.914 0.041 0.000 2.358 299 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 299 V C 1.850 177.961 176.094 0.028 0.000 1.047 299 V CA 2.138 64.450 62.300 0.020 0.000 1.035 299 V CB -0.154 31.661 31.823 -0.013 0.000 0.658 299 V HN 0.428 nan 8.190 nan 0.000 0.452 300 E N -0.775 119.447 120.200 0.037 0.000 2.399 300 E HA 0.143 4.492 4.350 -0.001 0.000 0.205 300 E C 0.311 176.927 176.600 0.026 0.000 0.906 300 E CA 0.271 56.685 56.400 0.023 0.000 0.998 300 E CB 1.193 30.904 29.700 0.019 0.000 1.002 300 E HN 0.551 nan 8.360 nan 0.000 0.501 301 V N 0.324 120.289 119.914 0.084 0.000 2.815 301 V HA 0.364 4.483 4.120 -0.001 0.000 0.314 301 V C -0.194 175.960 176.094 0.101 0.000 1.064 301 V CA -1.194 61.156 62.300 0.083 0.000 0.952 301 V CB 1.934 33.854 31.823 0.162 0.000 1.020 301 V HN 0.047 nan 8.190 nan 0.000 0.439 302 E N 1.910 122.099 120.200 -0.017 0.000 2.366 302 E HA 0.130 4.480 4.350 -0.001 0.000 0.266 302 E C -0.254 176.210 176.600 -0.225 0.000 1.051 302 E CA 0.135 56.464 56.400 -0.119 0.000 0.884 302 E CB 1.825 31.444 29.700 -0.134 0.000 1.006 302 E HN 0.873 nan 8.360 nan 0.000 0.417 303 D N 3.127 123.191 120.400 -0.559 0.000 2.255 303 D HA -0.006 4.633 4.640 -0.001 0.000 0.224 303 D C -0.098 175.917 176.300 -0.475 0.000 0.997 303 D CA 0.834 54.301 54.000 -0.888 0.000 0.906 303 D CB 0.408 40.104 40.800 -1.840 0.000 1.047 303 D HN 0.409 nan 8.370 nan 0.000 0.458 304 R N -0.120 120.167 120.500 -0.355 0.000 2.514 304 R HA 0.657 4.996 4.340 -0.001 0.000 0.301 304 R C -0.907 175.337 176.300 -0.094 0.000 0.962 304 R CA -0.680 55.323 56.100 -0.163 0.000 0.882 304 R CB 2.480 32.730 30.300 -0.083 0.000 1.143 304 R HN 0.232 nan 8.270 nan 0.000 0.452 305 I N 3.193 123.775 120.570 0.019 0.000 2.692 305 I HA 0.448 4.618 4.170 -0.001 0.000 0.293 305 I C -1.465 174.797 176.117 0.243 0.000 1.200 305 I CA -0.761 60.605 61.300 0.109 0.000 1.036 305 I CB 1.761 39.859 38.000 0.162 0.000 1.258 305 I HN 0.573 nan 8.210 nan 0.000 0.421 306 I N 6.736 127.430 120.570 0.207 0.000 2.474 306 I HA 0.485 4.654 4.170 -0.001 0.000 0.294 306 I C -1.557 174.712 176.117 0.253 0.000 1.005 306 I CA -0.465 60.903 61.300 0.115 0.000 1.113 306 I CB 1.648 39.691 38.000 0.072 0.000 1.289 306 I HN 0.649 nan 8.210 nan 0.000 0.436 307 W N 5.872 127.198 121.300 0.043 0.000 3.138 307 W HA 0.664 5.324 4.660 -0.001 0.000 0.331 307 W C -1.662 174.883 176.519 0.042 0.000 1.166 307 W CA -0.734 56.628 57.345 0.028 0.000 1.212 307 W CB 0.593 30.042 29.460 -0.017 0.000 1.399 307 W HN 0.518 nan 8.180 nan 0.000 0.514 308 Q N 3.596 123.476 119.800 0.134 0.000 2.394 308 Q HA 0.832 5.171 4.340 -0.001 0.000 0.273 308 Q C -1.012 175.054 176.000 0.111 0.000 1.089 308 Q CA -1.068 54.781 55.803 0.076 0.000 0.812 308 Q CB 2.972 31.740 28.738 0.050 0.000 1.353 308 Q HN 0.757 nan 8.270 nan 0.000 0.438 309 M N 1.143 120.804 119.600 0.101 0.000 2.658 309 M HA 0.611 5.091 4.480 -0.001 0.000 0.295 309 M C -0.923 175.375 176.300 -0.003 0.000 1.248 309 M CA -0.862 54.436 55.300 -0.004 0.000 0.843 309 M CB 3.057 35.603 32.600 -0.089 0.000 1.749 309 M HN 0.700 nan 8.290 nan 0.000 0.464 310 R N 0.639 121.040 120.500 -0.164 0.000 2.621 310 R HA 0.725 5.064 4.340 -0.001 0.000 0.292 310 R C -2.069 174.078 176.300 -0.254 0.000 0.969 310 R CA -0.337 55.726 56.100 -0.062 0.000 0.887 310 R CB 1.547 31.815 30.300 -0.053 0.000 1.180 310 R HN 0.533 nan 8.270 nan 0.000 0.450 311 F N 1.899 121.812 119.950 -0.061 0.000 2.507 311 F HA 0.391 4.918 4.527 -0.001 0.000 0.327 311 F C 1.418 177.183 175.800 -0.057 0.000 1.068 311 F CA -1.078 56.880 58.000 -0.070 0.000 0.965 311 F CB 1.441 40.394 39.000 -0.079 0.000 1.192 311 F HN 0.509 nan 8.300 nan 0.000 0.476 312 R N 0.774 121.329 120.500 0.092 0.000 2.226 312 R HA -0.165 4.174 4.340 -0.001 0.000 0.246 312 R C 1.774 178.106 176.300 0.052 0.000 1.161 312 R CA 1.934 58.060 56.100 0.044 0.000 0.997 312 R CB -0.613 29.704 30.300 0.029 0.000 0.870 312 R HN 0.674 nan 8.270 nan 0.000 0.465 313 S N -2.657 113.090 115.700 0.079 0.000 2.527 313 S HA 0.198 4.667 4.470 -0.001 0.000 0.222 313 S C 1.496 176.115 174.600 0.032 0.000 0.985 313 S CA 0.437 58.660 58.200 0.038 0.000 0.921 313 S CB 0.367 63.575 63.200 0.012 0.000 0.772 313 S HN 0.537 nan 8.310 nan 0.000 0.529 314 G N 0.758 109.592 108.800 0.057 0.000 2.238 314 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.217 314 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.217 314 G C 0.313 175.244 174.900 0.052 0.000 0.996 314 G CA -0.148 44.976 45.100 0.041 0.000 0.632 314 G HN 1.192 nan 8.290 nan 0.000 0.503 315 A N 0.455 123.307 122.820 0.054 0.000 2.466 315 A HA 0.704 5.023 4.320 -0.001 0.000 0.238 315 A C 0.513 178.174 177.584 0.129 0.000 1.074 315 A CA 0.563 52.614 52.037 0.024 0.000 0.774 315 A CB 0.266 19.205 19.000 -0.102 0.000 1.015 315 A HN 0.945 nan 8.150 nan 0.000 0.498 316 L N 0.544 121.818 121.223 0.086 0.000 2.256 316 L HA 0.783 5.122 4.340 -0.001 0.000 0.261 316 L C 0.297 177.239 176.870 0.119 0.000 1.022 316 L CA -0.567 54.357 54.840 0.141 0.000 0.828 316 L CB 2.246 44.354 42.059 0.081 0.000 1.374 316 L HN 0.930 nan 8.230 nan 0.000 0.436 317 S N -0.763 115.029 115.700 0.154 0.000 2.547 317 S HA 0.671 5.140 4.470 -0.001 0.000 0.270 317 S C -1.454 173.195 174.600 0.081 0.000 1.150 317 S CA -0.809 57.440 58.200 0.082 0.000 0.850 317 S CB 1.851 65.117 63.200 0.110 0.000 1.118 317 S HN 0.847 nan 8.310 nan 0.000 0.461 318 H N -0.734 118.245 119.070 -0.151 0.000 3.017 318 H HA 0.806 5.361 4.556 -0.002 0.000 0.340 318 H C -0.290 174.786 175.328 -0.419 0.000 1.014 318 H CA -0.611 55.278 56.048 -0.265 0.000 1.341 318 H CB 1.043 30.702 29.762 -0.173 0.000 1.739 318 H HN 0.991 nan 8.280 nan 0.000 0.506 319 G N 1.102 109.387 108.800 -0.857 0.000 2.798 319 G HA2 0.838 4.797 3.960 -0.001 0.000 0.286 319 G HA3 0.838 4.797 3.960 -0.001 0.000 0.286 319 G C -1.530 172.537 174.900 -1.387 0.000 1.389 319 G CA -0.785 43.682 45.100 -1.055 0.000 0.894 319 G HN 1.072 nan 8.290 nan 0.000 0.488 320 A N -0.559 121.694 122.820 -0.945 0.000 2.604 320 A HA 0.878 5.197 4.320 -0.001 0.000 0.295 320 A C -0.348 177.241 177.584 0.008 0.000 1.067 320 A CA 0.091 51.840 52.037 -0.480 0.000 0.683 320 A CB 1.423 20.303 19.000 -0.199 0.000 1.281 320 A HN 2.038 nan 8.150 nan 0.000 0.407 321 S N -0.048 115.804 115.700 0.253 0.000 2.568 321 S HA 0.906 5.375 4.470 -0.001 0.000 0.293 321 S C -0.474 174.145 174.600 0.031 0.000 1.089 321 S CA -0.266 58.047 58.200 0.188 0.000 0.945 321 S CB 1.728 65.051 63.200 0.206 0.000 1.077 321 S HN 2.045 nan 8.310 nan 0.000 0.485 322 S N 0.497 116.188 115.700 -0.015 0.000 2.543 322 S HA 0.556 5.025 4.470 -0.001 0.000 0.271 322 S C -1.478 173.158 174.600 0.061 0.000 1.148 322 S CA -0.527 57.653 58.200 -0.033 0.000 0.914 322 S CB 0.889 64.101 63.200 0.020 0.000 1.096 322 S HN 0.688 nan 8.310 nan 0.000 0.471 323 Y N 2.488 122.777 120.300 -0.018 0.000 2.458 323 Y HA 0.279 4.829 4.550 -0.002 0.000 0.256 323 Y C 1.994 177.978 175.900 0.140 0.000 1.159 323 Y CA 0.173 58.314 58.100 0.067 0.000 1.261 323 Y CB 0.443 38.988 38.460 0.141 0.000 1.119 323 Y HN 0.753 nan 8.280 nan 0.000 0.524 324 S N -2.113 113.723 115.700 0.226 0.000 2.730 324 S HA 0.222 4.691 4.470 -0.001 0.000 0.244 324 S C 0.441 175.118 174.600 0.130 0.000 1.022 324 S CA -0.148 58.177 58.200 0.208 0.000 1.014 324 S CB -0.278 63.051 63.200 0.215 0.000 0.963 324 S HN 0.136 nan 8.310 nan 0.000 0.540 325 T N -1.088 113.530 114.554 0.107 0.000 2.916 325 T HA 0.616 4.965 4.350 -0.001 0.000 0.292 325 T C -0.191 174.550 174.700 0.068 0.000 1.064 325 T CA -0.564 61.581 62.100 0.075 0.000 1.011 325 T CB 1.428 70.331 68.868 0.058 0.000 1.152 325 T HN 0.009 nan 8.240 nan 0.000 0.510 326 T N 1.076 115.660 114.554 0.049 0.000 2.828 326 T HA 0.306 4.655 4.350 -0.001 0.000 0.290 326 T C 0.300 175.016 174.700 0.028 0.000 1.019 326 T CA -0.106 62.017 62.100 0.038 0.000 1.031 326 T CB -0.198 68.687 68.868 0.028 0.000 1.001 326 T HN 0.834 nan 8.240 nan 0.000 0.531 327 T N 4.105 118.669 114.554 0.017 0.000 2.437 327 T HA 0.045 4.394 4.350 -0.001 0.000 0.212 327 T C -0.255 174.437 174.700 -0.014 0.000 1.046 327 T CA 0.763 62.861 62.100 -0.004 0.000 1.191 327 T CB -0.486 68.373 68.868 -0.015 0.000 1.010 327 T HN 0.700 nan 8.240 nan 0.000 0.462 328 T N 2.872 117.412 114.554 -0.023 0.000 3.237 328 T HA 0.455 4.804 4.350 -0.001 0.000 0.319 328 T C -0.566 174.096 174.700 -0.062 0.000 1.037 328 T CA -0.725 61.355 62.100 -0.033 0.000 1.048 328 T CB 1.659 70.524 68.868 -0.005 0.000 1.081 328 T HN 0.433 nan 8.240 nan 0.000 0.455 329 S N 3.044 118.673 115.700 -0.119 0.000 2.496 329 S HA 0.593 5.062 4.470 -0.001 0.000 0.221 329 S C -0.799 173.629 174.600 -0.288 0.000 1.260 329 S CA -0.742 57.326 58.200 -0.220 0.000 1.181 329 S CB 0.222 63.251 63.200 -0.284 0.000 1.136 329 S HN 0.701 nan 8.310 nan 0.000 0.467 330 R N 3.704 124.066 120.500 -0.230 0.000 2.533 330 R HA 0.621 4.960 4.340 -0.001 0.000 0.288 330 R C -2.023 174.327 176.300 0.084 0.000 1.039 330 R CA -0.441 55.561 56.100 -0.162 0.000 0.909 330 R CB 0.788 31.054 30.300 -0.057 0.000 1.195 330 R HN 0.406 nan 8.270 nan 0.000 0.438 331 F N 1.413 121.335 119.950 -0.047 0.000 2.551 331 F HA 0.489 5.015 4.527 -0.002 0.000 0.316 331 F C -0.044 175.716 175.800 -0.065 0.000 1.089 331 F CA -1.136 56.825 58.000 -0.064 0.000 0.915 331 F CB 2.374 41.346 39.000 -0.047 0.000 1.186 331 F HN 0.507 nan 8.300 nan 0.000 0.456 332 S N 1.063 116.826 115.700 0.105 0.000 2.557 332 S HA 0.833 5.302 4.470 -0.001 0.000 0.291 332 S C -1.544 173.042 174.600 -0.023 0.000 1.116 332 S CA -0.682 57.536 58.200 0.030 0.000 0.992 332 S CB 1.762 64.962 63.200 0.001 0.000 1.028 332 S HN 0.312 nan 8.310 nan 0.000 0.484 333 V N 3.809 123.710 119.914 -0.022 0.000 2.325 333 V HA 0.362 4.481 4.120 -0.001 0.000 0.280 333 V C -0.390 175.678 176.094 -0.045 0.000 1.016 333 V CA -0.550 61.715 62.300 -0.059 0.000 0.818 333 V CB 1.041 32.824 31.823 -0.067 0.000 1.019 333 V HN 0.957 nan 8.190 nan 0.000 0.434 334 Q N 2.892 122.665 119.800 -0.045 0.000 2.288 334 Q HA 0.608 4.947 4.340 -0.001 0.000 0.258 334 Q C 0.523 176.500 176.000 -0.038 0.000 0.957 334 Q CA -0.104 55.681 55.803 -0.031 0.000 0.919 334 Q CB 1.982 30.708 28.738 -0.019 0.000 1.185 334 Q HN 0.813 nan 8.270 nan 0.000 0.408 335 G N 1.144 109.925 108.800 -0.031 0.000 2.932 335 G HA2 0.263 4.222 3.960 -0.001 0.000 0.283 335 G HA3 0.263 4.222 3.960 -0.001 0.000 0.283 335 G C -0.321 174.566 174.900 -0.023 0.000 1.336 335 G CA -0.678 44.403 45.100 -0.033 0.000 1.056 335 G HN 0.734 nan 8.290 nan 0.000 0.522 336 D N -1.573 118.814 120.400 -0.022 0.000 2.340 336 D HA 0.051 4.690 4.640 -0.001 0.000 0.217 336 D C 1.101 177.393 176.300 -0.014 0.000 1.081 336 D CA 0.172 54.162 54.000 -0.016 0.000 0.842 336 D CB 0.824 41.615 40.800 -0.015 0.000 0.934 336 D HN 0.458 nan 8.370 nan 0.000 0.511 337 K N -0.483 119.907 120.400 -0.016 0.000 2.462 337 K HA 0.452 4.771 4.320 -0.001 0.000 0.201 337 K C -0.003 176.589 176.600 -0.013 0.000 1.268 337 K CA 0.340 56.618 56.287 -0.015 0.000 0.933 337 K CB 0.972 33.461 32.500 -0.019 0.000 1.162 337 K HN 0.103 nan 8.250 nan 0.000 0.527 338 A N 0.054 122.866 122.820 -0.013 0.000 2.536 338 A HA 0.579 4.898 4.320 -0.001 0.000 0.293 338 A C -1.746 175.834 177.584 -0.008 0.000 1.119 338 A CA -0.655 51.377 52.037 -0.008 0.000 0.654 338 A CB 1.627 20.620 19.000 -0.011 0.000 1.291 338 A HN -0.096 nan 8.150 nan 0.000 0.439 339 V N 0.495 120.408 119.914 -0.001 0.000 2.656 339 V HA 0.607 4.726 4.120 -0.001 0.000 0.307 339 V C -0.965 175.131 176.094 0.003 0.000 1.051 339 V CA -0.464 61.835 62.300 -0.002 0.000 0.893 339 V CB 1.480 33.304 31.823 0.002 0.000 0.999 339 V HN 0.949 nan 8.190 nan 0.000 0.426 340 L N 5.448 126.672 121.223 0.002 0.000 2.295 340 L HA 0.766 5.105 4.340 -0.001 0.000 0.285 340 L C -0.996 175.888 176.870 0.023 0.000 1.035 340 L CA -0.223 54.625 54.840 0.014 0.000 0.806 340 L CB 1.392 43.461 42.059 0.016 0.000 1.214 340 L HN 0.640 nan 8.230 nan 0.000 0.426 341 L N 6.055 127.292 121.223 0.025 0.000 2.372 341 L HA 0.601 4.941 4.340 -0.001 0.000 0.274 341 L C -1.170 175.712 176.870 0.020 0.000 0.988 341 L CA -0.258 54.597 54.840 0.024 0.000 0.833 341 L CB 1.509 43.575 42.059 0.012 0.000 1.236 341 L HN 0.682 nan 8.230 nan 0.000 0.410 342 M N 4.782 124.397 119.600 0.025 0.000 2.066 342 M HA 0.433 4.912 4.480 -0.001 0.000 0.340 342 M C -1.228 175.012 176.300 -0.100 0.000 1.053 342 M CA -0.277 55.009 55.300 -0.023 0.000 0.983 342 M CB 1.224 33.829 32.600 0.007 0.000 1.520 342 M HN 0.489 nan 8.290 nan 0.000 0.428 343 D N 5.030 125.378 120.400 -0.087 0.000 2.419 343 D HA 0.372 5.011 4.640 -0.001 0.000 0.219 343 D C -2.803 173.454 176.300 -0.072 0.000 1.349 343 D CA -1.043 52.898 54.000 -0.098 0.000 0.964 343 D CB 2.096 42.858 40.800 -0.063 0.000 1.463 343 D HN 0.136 nan 8.370 nan 0.000 0.573 344 P HA 0.319 nan 4.420 nan 0.000 0.269 344 P C -0.209 176.975 177.300 -0.194 0.000 1.209 344 P CA -0.233 62.783 63.100 -0.140 0.000 0.776 344 P CB 1.397 33.033 31.700 -0.106 0.000 0.876 345 A N 2.047 124.663 122.820 -0.340 0.000 1.942 345 A HA 0.066 4.385 4.320 -0.001 0.000 0.209 345 A C 1.284 178.644 177.584 -0.373 0.000 1.214 345 A CA 1.427 53.181 52.037 -0.471 0.000 0.686 345 A CB -0.713 17.604 19.000 -1.137 0.000 0.871 345 A HN 0.542 nan 8.150 nan 0.000 0.460 346 T N -2.662 111.648 114.554 -0.407 0.000 3.339 346 T HA 0.479 4.828 4.350 -0.001 0.000 0.292 346 T C 0.702 175.206 174.700 -0.327 0.000 1.012 346 T CA 0.340 62.245 62.100 -0.325 0.000 0.937 346 T CB -0.017 68.572 68.868 -0.464 0.000 1.164 346 T HN 0.470 nan 8.240 nan 0.000 0.509 347 G N 0.266 108.915 108.800 -0.251 0.000 2.636 347 G HA2 0.361 4.320 3.960 -0.001 0.000 0.246 347 G HA3 0.361 4.320 3.960 -0.001 0.000 0.246 347 G C 0.211 175.024 174.900 -0.145 0.000 1.216 347 G CA -0.452 44.501 45.100 -0.244 0.000 0.854 347 G HN 0.239 nan 8.290 nan 0.000 0.572 348 Y N -0.548 119.602 120.300 -0.250 0.000 2.373 348 Y HA 0.123 4.672 4.550 -0.001 0.000 0.293 348 Y C 0.424 175.958 175.900 -0.611 0.000 1.129 348 Y CA 0.129 57.978 58.100 -0.418 0.000 1.226 348 Y CB -0.419 37.596 38.460 -0.741 0.000 1.000 348 Y HN 0.416 nan 8.280 nan 0.000 0.549 349 Y N -2.486 117.960 120.300 0.244 0.000 2.677 349 Y HA 0.371 4.920 4.550 -0.002 0.000 0.334 349 Y C 0.519 176.457 175.900 0.064 0.000 1.154 349 Y CA -2.358 55.829 58.100 0.146 0.000 1.070 349 Y CB 0.430 38.977 38.460 0.144 0.000 1.294 349 Y HN -0.307 nan 8.280 nan 0.000 0.475 350 Q N -0.564 119.368 119.800 0.220 0.000 2.480 350 Q HA -0.236 4.103 4.340 -0.001 0.000 0.265 350 Q C -0.840 175.186 176.000 0.044 0.000 1.072 350 Q CA 0.519 56.386 55.803 0.106 0.000 1.018 350 Q CB -1.661 27.137 28.738 0.100 0.000 1.433 350 Q HN 0.761 nan 8.270 nan 0.000 0.513 351 N N 0.675 119.391 118.700 0.027 0.000 2.395 351 N HA 0.256 4.995 4.740 -0.001 0.000 0.246 351 N C 0.034 175.539 175.510 -0.009 0.000 1.246 351 N CA 0.226 53.266 53.050 -0.016 0.000 0.879 351 N CB 0.501 38.973 38.487 -0.026 0.000 1.098 351 N HN 0.259 nan 8.380 nan 0.000 0.444 352 L N 2.494 123.702 121.223 -0.025 0.000 2.455 352 L HA 0.631 4.970 4.340 -0.001 0.000 0.264 352 L C -0.969 175.892 176.870 -0.016 0.000 0.968 352 L CA -0.733 54.099 54.840 -0.014 0.000 0.827 352 L CB 1.559 43.609 42.059 -0.013 0.000 1.317 352 L HN 0.544 nan 8.230 nan 0.000 0.407 353 I N 0.421 120.990 120.570 -0.002 0.000 2.730 353 I HA 0.848 5.017 4.170 -0.001 0.000 0.298 353 I C -1.094 175.029 176.117 0.009 0.000 1.089 353 I CA -0.517 60.786 61.300 0.005 0.000 1.041 353 I CB 2.300 40.309 38.000 0.016 0.000 1.235 353 I HN 0.613 nan 8.210 nan 0.000 0.423 354 S N 3.762 119.469 115.700 0.012 0.000 2.575 354 S HA 0.636 5.105 4.470 -0.001 0.000 0.278 354 S C -1.088 173.522 174.600 0.017 0.000 1.139 354 S CA -0.447 57.762 58.200 0.015 0.000 0.954 354 S CB 1.856 65.063 63.200 0.013 0.000 1.054 354 S HN 0.526 nan 8.310 nan 0.000 0.483 355 V N 5.923 125.848 119.914 0.019 0.000 2.350 355 V HA 0.445 4.564 4.120 -0.001 0.000 0.276 355 V C -0.237 175.872 176.094 0.026 0.000 1.028 355 V CA -0.405 61.905 62.300 0.016 0.000 0.860 355 V CB 1.105 32.933 31.823 0.009 0.000 0.990 355 V HN 0.848 nan 8.190 nan 0.000 0.453 356 Q N 3.160 122.975 119.800 0.025 0.000 2.312 356 Q HA 0.763 5.102 4.340 -0.001 0.000 0.263 356 Q C -0.283 175.741 176.000 0.040 0.000 0.995 356 Q CA -0.675 55.151 55.803 0.039 0.000 0.853 356 Q CB 2.590 31.346 28.738 0.030 0.000 1.300 356 Q HN 0.862 nan 8.270 nan 0.000 0.448 357 T N -1.768 112.828 114.554 0.070 0.000 2.900 357 T HA 0.484 4.833 4.350 -0.001 0.000 0.303 357 T C -2.865 171.901 174.700 0.109 0.000 1.142 357 T CA -2.421 59.722 62.100 0.071 0.000 1.007 357 T CB 1.378 70.276 68.868 0.051 0.000 1.156 357 T HN 0.169 nan 8.240 nan 0.000 0.490 358 P HA 0.246 nan 4.420 nan 0.000 0.255 358 P C 1.191 178.543 177.300 0.087 0.000 1.161 358 P CA 1.787 64.925 63.100 0.064 0.000 0.768 358 P CB -0.232 31.496 31.700 0.046 0.000 0.746 359 G N 1.794 110.588 108.800 -0.010 0.000 2.195 359 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.246 359 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.246 359 G C -0.034 174.589 174.900 -0.461 0.000 0.984 359 G CA -0.180 44.806 45.100 -0.190 0.000 0.633 359 G HN 0.663 nan 8.290 nan 0.000 0.525 360 H N -0.592 118.478 119.070 -0.000 0.000 2.928 360 H HA 0.790 5.345 4.556 -0.001 0.000 0.371 360 H C -0.000 175.327 175.328 -0.000 0.000 1.186 360 H CA -0.012 56.036 56.048 0.000 0.000 1.134 360 H CB 2.179 31.941 29.762 0.000 0.000 1.824 360 H HN 0.920 nan 8.280 nan 0.000 0.554 361 A N 2.128 125.024 122.820 0.128 0.000 2.839 361 A HA 0.269 4.589 4.320 -0.001 0.000 0.303 361 A C -1.293 176.328 177.584 0.062 0.000 1.181 361 A CA -0.917 51.162 52.037 0.070 0.000 0.808 361 A CB -0.043 18.977 19.000 0.034 0.000 1.391 361 A HN 0.624 nan 8.150 nan 0.000 0.433 362 N N 2.517 121.252 118.700 0.059 0.000 2.415 362 N HA 0.225 4.964 4.740 -0.001 0.000 0.246 362 N C -0.301 175.225 175.510 0.027 0.000 1.078 362 N CA 0.205 53.280 53.050 0.041 0.000 0.942 362 N CB 0.982 39.487 38.487 0.030 0.000 1.140 362 N HN 0.725 nan 8.380 nan 0.000 0.501 363 Q N 0.643 120.457 119.800 0.023 0.000 2.222 363 Q HA 0.546 4.886 4.340 -0.001 0.000 0.252 363 Q C -0.479 175.529 176.000 0.014 0.000 0.926 363 Q CA -0.432 55.381 55.803 0.016 0.000 0.899 363 Q CB 1.542 30.287 28.738 0.012 0.000 1.250 363 Q HN 0.363 nan 8.270 nan 0.000 0.441 364 S N 2.422 118.129 115.700 0.011 0.000 2.541 364 S HA 0.789 5.259 4.470 -0.001 0.000 0.280 364 S C -0.863 173.743 174.600 0.009 0.000 1.112 364 S CA -0.754 57.452 58.200 0.011 0.000 0.925 364 S CB 1.493 64.701 63.200 0.013 0.000 1.067 364 S HN 0.625 nan 8.310 nan 0.000 0.479 365 M N 1.078 120.683 119.600 0.009 0.000 2.949 365 M HA 0.526 5.006 4.480 -0.001 0.000 0.270 365 M C -1.177 175.129 176.300 0.011 0.000 1.221 365 M CA -0.860 54.446 55.300 0.009 0.000 0.818 365 M CB 0.973 33.576 32.600 0.005 0.000 1.635 365 M HN 0.718 nan 8.290 nan 0.000 0.492 366 M N 2.541 122.150 119.600 0.015 0.000 2.250 366 M HA 0.318 4.797 4.480 -0.001 0.000 0.337 366 M C -2.167 174.134 176.300 0.001 0.000 1.161 366 M CA -0.345 54.965 55.300 0.017 0.000 1.088 366 M CB 0.350 32.967 32.600 0.028 0.000 1.639 366 M HN 0.507 nan 8.290 nan 0.000 0.447 367 P HA 0.009 nan 4.420 nan 0.000 0.273 367 P C -0.485 176.781 177.300 -0.058 0.000 1.250 367 P CA -0.263 62.833 63.100 -0.005 0.000 0.793 367 P CB 0.383 32.102 31.700 0.032 0.000 1.011 368 Q N -0.129 119.588 119.800 -0.139 0.000 2.384 368 Q HA 0.094 4.433 4.340 -0.001 0.000 0.207 368 Q C 0.325 176.015 176.000 -0.517 0.000 0.904 368 Q CA 1.327 56.919 55.803 -0.352 0.000 0.933 368 Q CB -0.043 28.389 28.738 -0.510 0.000 1.077 368 Q HN 0.414 nan 8.270 nan 0.000 0.522 369 F N 1.093 121.058 119.950 0.025 0.000 2.834 369 F HA 0.403 4.929 4.527 -0.002 0.000 0.332 369 F C 0.858 176.677 175.800 0.031 0.000 1.056 369 F CA -0.724 57.292 58.000 0.026 0.000 1.178 369 F CB 0.856 39.871 39.000 0.025 0.000 1.037 369 F HN -0.007 nan 8.300 nan 0.000 0.580 370 I N -1.731 118.948 120.570 0.180 0.000 2.740 370 I HA 0.579 4.748 4.170 -0.001 0.000 0.303 370 I C -0.698 175.468 176.117 0.081 0.000 1.044 370 I CA -1.068 60.308 61.300 0.127 0.000 1.064 370 I CB 2.609 40.678 38.000 0.115 0.000 1.249 370 I HN -0.013 nan 8.210 nan 0.000 0.433 371 M N 5.546 125.188 119.600 0.071 0.000 2.066 371 M HA 0.402 4.881 4.480 -0.001 0.000 0.264 371 M C -2.264 174.066 176.300 0.050 0.000 0.886 371 M CA -1.669 53.666 55.300 0.057 0.000 0.810 371 M CB 1.169 33.805 32.600 0.059 0.000 1.451 371 M HN 0.412 nan 8.290 nan 0.000 0.373 372 P HA -0.061 nan 4.420 nan 0.000 0.216 372 P C -0.240 177.082 177.300 0.036 0.000 1.153 372 P CA 0.952 64.074 63.100 0.037 0.000 0.858 372 P CB 0.226 31.946 31.700 0.033 0.000 0.789 373 A N -1.337 121.507 122.820 0.039 0.000 2.380 373 A HA 0.420 4.739 4.320 -0.001 0.000 0.315 373 A C -0.339 177.274 177.584 0.047 0.000 1.101 373 A CA -0.683 51.380 52.037 0.042 0.000 0.771 373 A CB 0.453 19.478 19.000 0.041 0.000 1.287 373 A HN -0.037 nan 8.150 nan 0.000 0.436 374 N N -0.047 118.683 118.700 0.049 0.000 2.399 374 N HA 0.148 4.888 4.740 -0.001 0.000 0.250 374 N C 0.262 175.804 175.510 0.052 0.000 1.272 374 N CA -0.129 52.952 53.050 0.050 0.000 0.928 374 N CB 0.398 38.911 38.487 0.044 0.000 1.158 374 N HN 0.856 nan 8.380 nan 0.000 0.463 375 N N -0.208 118.530 118.700 0.062 0.000 2.415 375 N HA -0.094 4.645 4.740 -0.001 0.000 0.248 375 N C 1.033 176.536 175.510 -0.012 0.000 1.271 375 N CA -0.219 52.864 53.050 0.054 0.000 0.913 375 N CB 0.498 39.070 38.487 0.142 0.000 1.129 375 N HN 0.604 nan 8.380 nan 0.000 0.444 376 Q N -0.008 119.710 119.800 -0.137 0.000 2.152 376 Q HA -0.243 4.096 4.340 -0.001 0.000 0.206 376 Q C 0.889 176.743 176.000 -0.242 0.000 0.985 376 Q CA 1.506 57.189 55.803 -0.201 0.000 0.863 376 Q CB -0.564 27.965 28.738 -0.349 0.000 0.904 376 Q HN 0.674 nan 8.270 nan 0.000 0.422 377 F N 1.906 121.861 119.950 0.008 0.000 2.075 377 F HA -0.103 4.423 4.527 -0.001 0.000 0.297 377 F C 2.723 178.432 175.800 -0.151 0.000 1.113 377 F CA 1.332 59.286 58.000 -0.075 0.000 1.218 377 F CB -0.778 38.146 39.000 -0.126 0.000 0.984 377 F HN 0.017 nan 8.300 nan 0.000 0.472 378 S N 0.066 115.796 115.700 0.051 0.000 2.368 378 S HA -0.148 4.321 4.470 -0.001 0.000 0.225 378 S C 2.359 176.918 174.600 -0.069 0.000 1.030 378 S CA 0.990 59.161 58.200 -0.048 0.000 0.999 378 S CB -0.783 62.420 63.200 0.005 0.000 0.844 378 S HN 0.356 nan 8.310 nan 0.000 0.459 379 A N 1.491 124.287 122.820 -0.039 0.000 1.865 379 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 379 A C 2.121 179.581 177.584 -0.208 0.000 1.191 379 A CA 1.884 53.897 52.037 -0.040 0.000 0.623 379 A CB -0.934 18.102 19.000 0.060 0.000 0.826 379 A HN 0.560 nan 8.150 nan 0.000 0.444 380 Q N -0.390 119.203 119.800 -0.345 0.000 2.112 380 Q HA -0.197 4.142 4.340 -0.001 0.000 0.206 380 Q C 2.044 177.843 176.000 -0.334 0.000 0.987 380 Q CA 1.845 57.288 55.803 -0.600 0.000 0.858 380 Q CB -0.279 28.264 28.738 -0.325 0.000 0.905 380 Q HN 0.699 nan 8.270 nan 0.000 0.420 381 L N 0.502 121.575 121.223 -0.250 0.000 2.046 381 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 381 L C 1.967 178.824 176.870 -0.022 0.000 1.077 381 L CA 1.169 55.868 54.840 -0.235 0.000 0.747 381 L CB -0.375 41.378 42.059 -0.511 0.000 0.896 381 L HN 0.224 nan 8.230 nan 0.000 0.432 382 D N -1.692 118.685 120.400 -0.039 0.000 2.277 382 D HA -0.155 4.484 4.640 -0.001 0.000 0.208 382 D C 1.995 178.258 176.300 -0.061 0.000 0.962 382 D CA 0.649 54.663 54.000 0.023 0.000 0.865 382 D CB -0.083 40.766 40.800 0.083 0.000 0.939 382 D HN 0.340 nan 8.370 nan 0.000 0.510 383 H N 0.551 119.503 119.070 -0.196 0.000 2.321 383 H HA -0.107 4.448 4.556 -0.001 0.000 0.300 383 H C 2.099 177.300 175.328 -0.213 0.000 1.087 383 H CA 0.873 56.797 56.048 -0.206 0.000 1.319 383 H CB -0.022 29.523 29.762 -0.361 0.000 1.379 383 H HN 0.089 nan 8.280 nan 0.000 0.501 384 L N 1.149 122.307 121.223 -0.108 0.000 2.017 384 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 384 L C 2.726 179.209 176.870 -0.645 0.000 1.073 384 L CA 2.032 56.743 54.840 -0.215 0.000 0.745 384 L CB -1.211 40.832 42.059 -0.027 0.000 0.894 384 L HN 0.286 nan 8.230 nan 0.000 0.432 385 A N -0.667 121.650 122.820 -0.839 0.000 1.865 385 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 385 A C 2.176 179.271 177.584 -0.814 0.000 1.191 385 A CA 2.033 53.206 52.037 -1.439 0.000 0.623 385 A CB -0.736 17.864 19.000 -0.666 0.000 0.826 385 A HN 0.619 nan 8.150 nan 0.000 0.444 386 E N -0.445 119.442 120.200 -0.521 0.000 2.051 386 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 386 E C 2.274 178.637 176.600 -0.394 0.000 0.991 386 E CA 0.950 57.087 56.400 -0.438 0.000 0.799 386 E CB -0.314 29.180 29.700 -0.345 0.000 0.748 386 E HN 0.616 nan 8.360 nan 0.000 0.449 387 A N 0.846 123.412 122.820 -0.422 0.000 2.070 387 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 387 A C 2.371 179.791 177.584 -0.272 0.000 1.159 387 A CA 1.016 52.863 52.037 -0.317 0.000 0.656 387 A CB -0.292 18.541 19.000 -0.277 0.000 0.800 387 A HN 0.108 nan 8.150 nan 0.000 0.453 388 V N -0.246 119.443 119.914 -0.375 0.000 2.446 388 V HA -0.131 3.988 4.120 -0.001 0.000 0.244 388 V C 2.309 178.305 176.094 -0.164 0.000 1.039 388 V CA 1.501 63.623 62.300 -0.297 0.000 1.045 388 V CB -0.482 31.100 31.823 -0.402 0.000 0.681 388 V HN 0.564 nan 8.190 nan 0.000 0.459 389 I N 0.747 121.190 120.570 -0.211 0.000 2.315 389 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 389 I C 1.610 177.658 176.117 -0.116 0.000 1.117 389 I CA 1.782 63.000 61.300 -0.137 0.000 1.404 389 I CB -0.388 37.499 38.000 -0.189 0.000 1.071 389 I HN 0.401 nan 8.210 nan 0.000 0.419 390 N N 0.609 119.222 118.700 -0.145 0.000 2.270 390 N HA 0.063 4.802 4.740 -0.001 0.000 0.198 390 N C -0.533 174.928 175.510 -0.082 0.000 1.117 390 N CA -0.115 52.870 53.050 -0.108 0.000 0.845 390 N CB 0.242 38.655 38.487 -0.123 0.000 0.980 390 N HN 0.175 nan 8.380 nan 0.000 0.486 391 N N 1.939 120.591 118.700 -0.079 0.000 2.641 391 N HA -0.146 4.593 4.740 -0.001 0.000 0.267 391 N C -1.123 174.358 175.510 -0.050 0.000 1.087 391 N CA 1.185 54.205 53.050 -0.050 0.000 0.731 391 N CB -0.408 38.064 38.487 -0.024 0.000 0.886 391 N HN 0.315 nan 8.380 nan 0.000 0.547 392 K N 0.059 120.417 120.400 -0.069 0.000 2.444 392 K HA 0.590 4.909 4.320 -0.001 0.000 0.252 392 K C -2.292 174.284 176.600 -0.040 0.000 0.993 392 K CA -1.361 54.892 56.287 -0.056 0.000 0.847 392 K CB 2.282 34.734 32.500 -0.080 0.000 1.340 392 K HN -0.023 nan 8.250 nan 0.000 0.446 393 P HA 0.189 nan 4.420 nan 0.000 0.278 393 P C -0.257 177.088 177.300 0.074 0.000 1.266 393 P CA -0.565 62.553 63.100 0.031 0.000 0.807 393 P CB 0.731 32.452 31.700 0.035 0.000 1.094 394 V N -0.965 119.033 119.914 0.140 0.000 2.716 394 V HA 0.399 4.518 4.120 -0.001 0.000 0.304 394 V C 1.793 178.065 176.094 0.296 0.000 1.053 394 V CA -0.667 61.816 62.300 0.305 0.000 0.984 394 V CB 1.179 33.173 31.823 0.285 0.000 1.021 394 V HN 0.605 nan 8.190 nan 0.000 0.467 395 R N 1.647 122.373 120.500 0.378 0.000 2.189 395 R HA 0.047 4.386 4.340 -0.001 0.000 0.223 395 R C 0.601 177.008 176.300 0.178 0.000 1.092 395 R CA 1.281 57.473 56.100 0.154 0.000 0.989 395 R CB 0.096 30.395 30.300 -0.002 0.000 0.876 395 R HN 0.802 nan 8.270 nan 0.000 0.457 396 S N 2.428 118.297 115.700 0.280 0.000 2.143 396 S HA 0.311 4.780 4.470 -0.001 0.000 0.188 396 S C -2.540 172.236 174.600 0.294 0.000 1.431 396 S CA -1.177 57.232 58.200 0.349 0.000 1.253 396 S CB 1.648 65.132 63.200 0.472 0.000 1.137 396 S HN 0.274 nan 8.310 nan 0.000 0.457 397 P HA 0.195 nan 4.420 nan 0.000 0.274 397 P C 1.200 178.632 177.300 0.220 0.000 1.246 397 P CA -0.185 63.040 63.100 0.208 0.000 0.795 397 P CB 0.682 32.482 31.700 0.166 0.000 1.006 398 G N 1.470 110.387 108.800 0.195 0.000 2.485 398 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.221 398 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.221 398 G C 1.227 176.226 174.900 0.165 0.000 1.115 398 G CA 0.758 45.966 45.100 0.180 0.000 0.751 398 G HN 0.455 nan 8.290 nan 0.000 0.567 399 E N 0.222 120.528 120.200 0.177 0.000 2.077 399 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 399 E C 2.279 178.999 176.600 0.200 0.000 0.989 399 E CA 1.304 57.831 56.400 0.211 0.000 0.800 399 E CB -0.208 29.658 29.700 0.277 0.000 0.746 399 E HN 0.561 nan 8.360 nan 0.000 0.452 400 E N 0.050 120.393 120.200 0.239 0.000 2.047 400 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 400 E C 2.105 178.780 176.600 0.126 0.000 0.987 400 E CA 1.613 58.119 56.400 0.176 0.000 0.799 400 E CB -0.768 29.069 29.700 0.228 0.000 0.752 400 E HN 0.224 nan 8.360 nan 0.000 0.449 401 G N 0.837 109.791 108.800 0.256 0.000 2.421 401 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.216 401 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.216 401 G C 1.694 176.670 174.900 0.127 0.000 1.171 401 G CA 1.092 46.366 45.100 0.290 0.000 0.775 401 G HN 0.397 nan 8.290 nan 0.000 0.543 402 M N -0.005 119.638 119.600 0.071 0.000 2.149 402 M HA -0.108 4.371 4.480 -0.001 0.000 0.261 402 M C 2.580 178.836 176.300 -0.072 0.000 1.064 402 M CA 2.178 57.479 55.300 0.002 0.000 1.102 402 M CB -0.069 32.534 32.600 0.004 0.000 1.369 402 M HN 0.331 nan 8.290 nan 0.000 0.408 403 Q N 0.708 120.406 119.800 -0.171 0.000 2.170 403 Q HA -0.193 4.146 4.340 -0.001 0.000 0.203 403 Q C 1.346 177.291 176.000 -0.093 0.000 0.976 403 Q CA 2.170 57.808 55.803 -0.275 0.000 0.858 403 Q CB -0.260 27.939 28.738 -0.899 0.000 0.907 403 Q HN 0.535 nan 8.270 nan 0.000 0.433 404 D N -1.026 119.344 120.400 -0.050 0.000 2.097 404 D HA -0.101 4.538 4.640 -0.001 0.000 0.197 404 D C 1.854 178.134 176.300 -0.032 0.000 0.984 404 D CA 1.288 55.279 54.000 -0.015 0.000 0.826 404 D CB -0.034 40.811 40.800 0.076 0.000 0.973 404 D HN 0.174 nan 8.370 nan 0.000 0.460 405 V N 1.170 121.075 119.914 -0.016 0.000 2.287 405 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 405 V C 2.554 178.621 176.094 -0.046 0.000 1.053 405 V CA 1.532 63.812 62.300 -0.033 0.000 1.027 405 V CB -0.370 31.445 31.823 -0.014 0.000 0.646 405 V HN 0.146 nan 8.190 nan 0.000 0.447 406 R N -0.529 119.942 120.500 -0.048 0.000 2.091 406 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 406 R C 2.319 178.700 176.300 0.136 0.000 1.136 406 R CA 1.513 57.573 56.100 -0.066 0.000 0.959 406 R CB -0.439 29.697 30.300 -0.273 0.000 0.856 406 R HN 0.440 nan 8.270 nan 0.000 0.437 407 L N 0.329 121.661 121.223 0.182 0.000 2.046 407 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 407 L C 2.402 179.218 176.870 -0.090 0.000 1.077 407 L CA 1.171 56.078 54.840 0.110 0.000 0.747 407 L CB -0.348 41.703 42.059 -0.013 0.000 0.896 407 L HN 0.220 nan 8.230 nan 0.000 0.432 408 I N -0.685 119.774 120.570 -0.186 0.000 2.286 408 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 408 I C 2.650 178.545 176.117 -0.369 0.000 1.115 408 I CA 0.985 62.046 61.300 -0.398 0.000 1.392 408 I CB -0.234 37.537 38.000 -0.382 0.000 1.065 408 I HN 0.371 nan 8.210 nan 0.000 0.418 409 Q N 0.426 120.155 119.800 -0.118 0.000 2.167 409 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 409 Q C 2.414 178.440 176.000 0.043 0.000 0.970 409 Q CA 1.668 57.481 55.803 0.017 0.000 0.855 409 Q CB -0.389 28.367 28.738 0.030 0.000 0.911 409 Q HN 0.557 nan 8.270 nan 0.000 0.438 410 A N 0.648 123.496 122.820 0.046 0.000 1.930 410 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 410 A C 2.149 179.743 177.584 0.017 0.000 1.175 410 A CA 0.883 52.970 52.037 0.083 0.000 0.627 410 A CB -0.525 18.569 19.000 0.156 0.000 0.815 410 A HN 0.301 nan 8.150 nan 0.000 0.443 411 I N -1.823 118.692 120.570 -0.092 0.000 2.252 411 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 411 I C 2.352 178.473 176.117 0.006 0.000 1.102 411 I CA 1.179 62.413 61.300 -0.110 0.000 1.385 411 I CB -0.457 37.340 38.000 -0.338 0.000 1.064 411 I HN 0.316 nan 8.210 nan 0.000 0.414 412 Y N 1.060 121.339 120.300 -0.035 0.000 2.145 412 Y HA -0.250 4.299 4.550 -0.002 0.000 0.286 412 Y C 2.633 178.537 175.900 0.007 0.000 1.145 412 Y CA 1.179 59.266 58.100 -0.021 0.000 1.148 412 Y CB -0.909 37.532 38.460 -0.032 0.000 0.981 412 Y HN 0.220 nan 8.280 nan 0.000 0.507 413 E N -0.293 120.019 120.200 0.187 0.000 2.097 413 E HA -0.243 4.106 4.350 -0.001 0.000 0.196 413 E C 2.291 178.953 176.600 0.103 0.000 1.000 413 E CA 1.176 57.647 56.400 0.119 0.000 0.804 413 E CB -0.153 29.604 29.700 0.096 0.000 0.740 413 E HN 0.410 nan 8.360 nan 0.000 0.454 414 A N 0.705 123.585 122.820 0.100 0.000 1.968 414 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 414 A C 2.273 179.929 177.584 0.121 0.000 1.169 414 A CA 1.435 53.529 52.037 0.094 0.000 0.638 414 A CB -0.434 18.614 19.000 0.081 0.000 0.812 414 A HN 0.377 nan 8.150 nan 0.000 0.446 415 A N 0.029 122.936 122.820 0.145 0.000 1.873 415 A HA -0.117 4.202 4.320 -0.001 0.000 0.215 415 A C 2.236 179.906 177.584 0.143 0.000 1.186 415 A CA 1.619 53.755 52.037 0.165 0.000 0.616 415 A CB -0.508 18.591 19.000 0.165 0.000 0.823 415 A HN 0.554 nan 8.150 nan 0.000 0.442 416 R N -0.181 120.387 120.500 0.113 0.000 2.080 416 R HA -0.158 4.181 4.340 -0.001 0.000 0.236 416 R C 2.235 178.584 176.300 0.082 0.000 1.137 416 R CA 2.451 58.600 56.100 0.083 0.000 0.943 416 R CB -0.605 29.733 30.300 0.063 0.000 0.846 416 R HN 0.604 nan 8.270 nan 0.000 0.431 417 T N -3.466 111.136 114.554 0.079 0.000 3.067 417 T HA 0.155 4.504 4.350 -0.001 0.000 0.261 417 T C 1.338 176.080 174.700 0.070 0.000 1.110 417 T CA 0.615 62.754 62.100 0.066 0.000 1.113 417 T CB 0.214 69.115 68.868 0.056 0.000 0.917 417 T HN 0.516 nan 8.240 nan 0.000 0.499 418 G N 1.522 110.377 108.800 0.091 0.000 2.179 418 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.257 418 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.257 418 G C 0.083 175.019 174.900 0.060 0.000 1.010 418 G CA 0.283 45.437 45.100 0.089 0.000 0.736 418 G HN 0.720 nan 8.290 nan 0.000 0.513 419 R N -0.445 120.090 120.500 0.058 0.000 2.892 419 R HA 0.556 4.895 4.340 -0.001 0.000 0.265 419 R C -2.734 173.591 176.300 0.042 0.000 1.025 419 R CA -2.120 54.005 56.100 0.042 0.000 0.982 419 R CB 1.507 31.828 30.300 0.035 0.000 1.185 419 R HN 0.026 nan 8.270 nan 0.000 0.484 420 P HA 0.150 nan 4.420 nan 0.000 0.274 420 P C -1.113 176.198 177.300 0.018 0.000 1.231 420 P CA -0.350 62.761 63.100 0.018 0.000 0.790 420 P CB 0.766 32.468 31.700 0.003 0.000 0.951 421 V N 2.659 122.578 119.914 0.009 0.000 2.525 421 V HA 0.260 4.379 4.120 -0.001 0.000 0.299 421 V C 0.059 176.139 176.094 -0.023 0.000 1.034 421 V CA -0.810 61.501 62.300 0.018 0.000 0.863 421 V CB 1.506 33.356 31.823 0.046 0.000 0.999 421 V HN 0.563 nan 8.190 nan 0.000 0.423 422 N N 2.883 121.576 118.700 -0.011 0.000 2.475 422 N HA 0.078 4.817 4.740 -0.001 0.000 0.267 422 N C 0.754 176.206 175.510 -0.096 0.000 1.169 422 N CA 0.667 53.682 53.050 -0.059 0.000 0.947 422 N CB 1.698 40.177 38.487 -0.014 0.000 1.061 422 N HN 0.868 nan 8.380 nan 0.000 0.466 423 T N -0.848 113.493 114.554 -0.355 0.000 3.145 423 T HA 0.022 4.371 4.350 -0.001 0.000 0.281 423 T C 0.297 174.354 174.700 -1.072 0.000 1.003 423 T CA -0.477 61.031 62.100 -0.987 0.000 0.901 423 T CB -0.019 68.129 68.868 -1.199 0.000 1.112 423 T HN 0.321 nan 8.240 nan 0.000 0.535 424 D N 2.240 122.371 120.400 -0.448 0.000 2.662 424 D HA 0.052 4.691 4.640 -0.001 0.000 0.228 424 D C 0.207 176.464 176.300 -0.072 0.000 1.090 424 D CA -0.646 53.189 54.000 -0.276 0.000 1.118 424 D CB -0.611 40.107 40.800 -0.137 0.000 1.129 424 D HN 0.753 nan 8.370 nan 0.000 0.472 425 W N 1.224 122.537 121.300 0.023 0.000 3.123 425 W HA 0.481 5.140 4.660 -0.001 0.000 0.383 425 W C 1.010 177.566 176.519 0.060 0.000 1.102 425 W CA -0.775 56.591 57.345 0.035 0.000 1.865 425 W CB -0.757 28.720 29.460 0.028 0.000 1.111 425 W HN 0.227 nan 8.180 nan 0.000 0.621 426 G N 0.966 109.930 108.800 0.272 0.000 2.212 426 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.255 426 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.255 426 G C -0.384 174.680 174.900 0.273 0.000 1.062 426 G CA -0.055 45.168 45.100 0.205 0.000 0.815 426 G HN 0.562 nan 8.290 nan 0.000 0.497 427 Y N 0.297 120.751 120.300 0.256 0.000 2.359 427 Y HA 0.502 5.051 4.550 -0.002 0.000 0.330 427 Y C 0.099 176.078 175.900 0.131 0.000 1.143 427 Y CA -0.505 57.728 58.100 0.223 0.000 1.318 427 Y CB 1.229 39.870 38.460 0.302 0.000 1.234 427 Y HN 0.226 nan 8.280 nan 0.000 0.522 428 V N 7.983 127.482 119.914 -0.692 0.000 2.407 428 V HA 0.318 4.437 4.120 -0.001 0.000 0.291 428 V C -0.448 175.111 176.094 -0.893 0.000 1.018 428 V CA -1.076 60.879 62.300 -0.575 0.000 0.842 428 V CB 1.276 32.942 31.823 -0.262 0.000 0.996 428 V HN 0.656 nan 8.190 nan 0.000 0.426 429 R N 3.600 123.659 120.500 -0.734 0.000 2.402 429 R HA 0.155 4.494 4.340 -0.001 0.000 0.331 429 R C 0.083 176.134 176.300 -0.414 0.000 1.040 429 R CA 0.015 55.739 56.100 -0.628 0.000 0.980 429 R CB 0.054 29.758 30.300 -0.992 0.000 0.967 429 R HN 0.738 nan 8.270 nan 0.000 0.440 430 Q N 3.319 122.952 119.800 -0.279 0.000 2.293 430 Q HA 0.333 4.672 4.340 -0.001 0.000 0.263 430 Q C 0.865 176.782 176.000 -0.138 0.000 1.002 430 Q CA 1.272 56.975 55.803 -0.167 0.000 0.910 430 Q CB 0.898 29.580 28.738 -0.092 0.000 1.185 430 Q HN 0.807 nan 8.270 nan 0.000 0.401 431 G N 2.489 111.216 108.800 -0.121 0.000 2.175 431 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.244 431 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.244 431 G C 0.535 175.361 174.900 -0.123 0.000 0.982 431 G CA 0.007 45.053 45.100 -0.090 0.000 0.641 431 G HN 1.786 nan 8.290 nan 0.000 0.527 432 G N -1.841 106.833 108.800 -0.210 0.000 2.707 432 G HA2 0.202 4.161 3.960 -0.001 0.000 0.686 432 G HA3 0.202 4.161 3.960 -0.001 0.000 0.686 432 G C -0.186 174.525 174.900 -0.315 0.000 1.315 432 G CA -0.047 44.921 45.100 -0.221 0.000 0.832 432 G HN 1.184 nan 8.290 nan 0.000 0.573 433 Y N 0.000 120.253 120.300 -0.079 0.000 2.660 433 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 433 Y CA 0.000 58.028 58.100 -0.120 0.000 1.940 433 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758