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 3itg_1_A DATA FIRST_RESID 87 DATA SEQUENCE PQSVSRAAIT AAYRRPETEA VSMLLEQARL PQPVAEQAHK LAYQLADKLR DATA SEQUENCE NXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XQFVTGETIA EALANARKLE EKGFRYSYDM DATA SEQUENCE LGEAALTAAD AQAYMVSYQQ AIHAIGKASN GRGIYEGPGI SIXLSALHPR DATA SEQUENCE YSRAQYDRVM EELYPRLKSL TLLARQYDIG INIDAEESDR LEISLDLLEK DATA SEQUENCE LCFEPELAGW NGIGFVIQAY QKRCPLVIDY LIDLATRSRR RLMIRLVKGA DATA SEQUENCE YWDSEIKRAQ MDGLEGYPVY TRKVYTDVSY LACAKKLLAV PNLIYPQFAT DATA SEQUENCE HNAHTLAAIY QLAGQNYYPG QYEFQCLHGM GEPLYEQVTG KVADGKLNRP DATA SEQUENCE CRIYAPVGTH ETLLAYLVRX XXXXGANTSF VNRIADTSLP LDELVADPVT DATA SEQUENCE AVEKLAQQEG QTGLPHPKIP LPRD 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 87 P HA 0.000 nan 4.420 nan 0.000 0.216 87 P C 0.000 177.277 177.300 -0.038 0.000 1.155 87 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 87 P CB 0.000 31.665 31.700 -0.058 0.000 0.726 88 Q N 0.360 120.141 119.800 -0.033 0.000 2.306 88 Q HA 0.683 4.989 4.340 -0.056 0.000 0.265 88 Q C -0.061 175.943 176.000 0.007 0.000 1.022 88 Q CA -0.962 54.832 55.803 -0.015 0.000 0.853 88 Q CB 2.333 31.045 28.738 -0.044 0.000 1.327 88 Q HN 0.598 nan 8.270 nan 0.000 0.449 89 S N -0.042 115.692 115.700 0.057 0.000 2.614 89 S HA 0.135 4.571 4.470 -0.056 0.000 0.265 89 S C 1.224 175.857 174.600 0.055 0.000 1.303 89 S CA -0.705 57.538 58.200 0.070 0.000 1.000 89 S CB 0.774 64.055 63.200 0.135 0.000 0.935 89 S HN 0.450 nan 8.310 nan 0.000 0.551 90 V N 2.107 122.049 119.914 0.046 0.000 2.332 90 V HA -0.188 3.898 4.120 -0.056 0.000 0.248 90 V C 2.796 178.920 176.094 0.050 0.000 1.055 90 V CA 2.481 64.802 62.300 0.035 0.000 1.038 90 V CB -1.572 30.269 31.823 0.029 0.000 0.651 90 V HN 0.963 nan 8.190 nan 0.000 0.450 91 S N -0.182 115.573 115.700 0.090 0.000 2.368 91 S HA -0.249 4.187 4.470 -0.056 0.000 0.225 91 S C 2.101 176.774 174.600 0.121 0.000 1.030 91 S CA 1.779 60.054 58.200 0.124 0.000 0.999 91 S CB -0.429 62.875 63.200 0.173 0.000 0.844 91 S HN 0.518 nan 8.310 nan 0.000 0.459 92 R N 2.353 122.932 120.500 0.130 0.000 2.083 92 R HA 0.048 4.354 4.340 -0.056 0.000 0.237 92 R C 2.092 178.309 176.300 -0.139 0.000 1.137 92 R CA 1.804 57.815 56.100 -0.150 0.000 0.951 92 R CB -1.091 29.103 30.300 -0.176 0.000 0.851 92 R HN 0.322 nan 8.270 nan 0.000 0.434 93 A N -0.063 122.722 122.820 -0.059 0.000 2.067 93 A HA 0.084 4.371 4.320 -0.056 0.000 0.219 93 A C 2.176 179.737 177.584 -0.038 0.000 1.158 93 A CA 1.376 53.381 52.037 -0.054 0.000 0.661 93 A CB -0.712 18.269 19.000 -0.031 0.000 0.801 93 A HN 0.476 nan 8.150 nan 0.000 0.452 94 A N -0.360 122.449 122.820 -0.019 0.000 2.168 94 A HA 0.120 4.406 4.320 -0.056 0.000 0.215 94 A C 1.885 179.462 177.584 -0.011 0.000 1.152 94 A CA 0.914 52.950 52.037 -0.003 0.000 0.716 94 A CB -0.499 18.513 19.000 0.021 0.000 0.794 94 A HN 0.506 nan 8.150 nan 0.000 0.465 95 I N -0.323 120.221 120.570 -0.042 0.000 2.353 95 I HA -0.186 3.950 4.170 -0.056 0.000 0.248 95 I C 2.496 178.580 176.117 -0.054 0.000 1.119 95 I CA 1.526 62.794 61.300 -0.053 0.000 1.417 95 I CB -0.578 37.357 38.000 -0.108 0.000 1.078 95 I HN 0.261 nan 8.210 nan 0.000 0.421 96 T N 1.183 115.706 114.554 -0.052 0.000 2.635 96 T HA -0.284 4.032 4.350 -0.056 0.000 0.267 96 T C 2.134 176.863 174.700 0.049 0.000 1.040 96 T CA 1.599 63.692 62.100 -0.013 0.000 1.156 96 T CB -0.608 68.260 68.868 0.001 0.000 0.863 96 T HN 0.485 nan 8.240 nan 0.000 0.430 97 A N 1.774 124.613 122.820 0.031 0.000 1.927 97 A HA -0.038 4.248 4.320 -0.056 0.000 0.220 97 A C 2.565 180.185 177.584 0.060 0.000 1.185 97 A CA 2.160 54.221 52.037 0.041 0.000 0.639 97 A CB -1.155 17.860 19.000 0.024 0.000 0.820 97 A HN 0.617 nan 8.150 nan 0.000 0.451 98 A N -2.473 120.380 122.820 0.054 0.000 2.235 98 A HA 0.129 4.416 4.320 -0.056 0.000 0.208 98 A C 1.655 179.303 177.584 0.106 0.000 1.172 98 A CA 0.713 52.786 52.037 0.061 0.000 0.786 98 A CB -0.746 18.280 19.000 0.044 0.000 0.804 98 A HN 0.700 nan 8.150 nan 0.000 0.479 99 Y N 1.273 121.559 120.300 -0.024 0.000 1.967 99 Y HA -0.358 4.156 4.550 -0.059 0.000 0.260 99 Y C 1.808 177.678 175.900 -0.050 0.000 1.181 99 Y CA 2.033 60.112 58.100 -0.035 0.000 1.097 99 Y CB 0.089 38.526 38.460 -0.039 0.000 0.934 99 Y HN 0.450 nan 8.280 nan 0.000 0.492 100 R N 0.558 121.145 120.500 0.145 0.000 2.734 100 R HA 0.257 4.564 4.340 -0.056 0.000 0.395 100 R C -0.666 175.632 176.300 -0.004 0.000 1.096 100 R CA -0.525 55.582 56.100 0.013 0.000 1.071 100 R CB -0.024 30.198 30.300 -0.131 0.000 1.348 100 R HN 0.205 nan 8.270 nan 0.000 0.600 101 R N 0.348 120.861 120.500 0.022 0.000 2.734 101 R HA 0.244 4.551 4.340 -0.056 0.000 0.266 101 R C -2.214 174.099 176.300 0.022 0.000 1.044 101 R CA -1.286 54.825 56.100 0.018 0.000 1.128 101 R CB -0.361 29.957 30.300 0.030 0.000 1.010 101 R HN -0.085 nan 8.270 nan 0.000 0.461 102 P HA -0.131 nan 4.420 nan 0.000 0.263 102 P C -0.134 177.201 177.300 0.058 0.000 1.168 102 P CA 0.406 63.531 63.100 0.041 0.000 0.759 102 P CB 0.615 32.334 31.700 0.031 0.000 0.782 103 E N 2.070 122.324 120.200 0.089 0.000 2.085 103 E HA -0.210 4.106 4.350 -0.056 0.000 0.194 103 E C 1.489 178.111 176.600 0.036 0.000 0.994 103 E CA 2.063 58.531 56.400 0.113 0.000 0.801 103 E CB -0.235 29.579 29.700 0.190 0.000 0.743 103 E HN 0.586 nan 8.360 nan 0.000 0.453 104 T N -0.933 113.639 114.554 0.029 0.000 2.788 104 T HA -0.136 4.181 4.350 -0.056 0.000 0.268 104 T C 1.579 176.276 174.700 -0.005 0.000 1.044 104 T CA 1.103 63.200 62.100 -0.004 0.000 1.139 104 T CB -0.181 68.699 68.868 0.019 0.000 0.867 104 T HN 0.086 nan 8.240 nan 0.000 0.454 105 E N 1.740 121.951 120.200 0.018 0.000 2.046 105 E HA 0.085 4.401 4.350 -0.056 0.000 0.190 105 E C 2.732 179.353 176.600 0.035 0.000 0.982 105 E CA 1.238 57.652 56.400 0.023 0.000 0.800 105 E CB -0.742 28.975 29.700 0.028 0.000 0.756 105 E HN 0.650 nan 8.360 nan 0.000 0.449 106 A N 1.299 124.157 122.820 0.064 0.000 1.877 106 A HA -0.143 4.144 4.320 -0.056 0.000 0.216 106 A C 2.635 180.285 177.584 0.109 0.000 1.186 106 A CA 1.618 53.729 52.037 0.123 0.000 0.620 106 A CB -0.790 18.324 19.000 0.190 0.000 0.822 106 A HN 0.124 nan 8.150 nan 0.000 0.443 107 V N 0.011 119.937 119.914 0.019 0.000 2.343 107 V HA -0.226 3.860 4.120 -0.056 0.000 0.247 107 V C 2.785 178.834 176.094 -0.076 0.000 1.051 107 V CA 2.295 64.512 62.300 -0.138 0.000 1.036 107 V CB -0.906 30.649 31.823 -0.447 0.000 0.654 107 V HN 0.563 nan 8.190 nan 0.000 0.451 108 S N -0.165 115.507 115.700 -0.046 0.000 2.370 108 S HA -0.248 4.188 4.470 -0.056 0.000 0.226 108 S C 1.951 176.552 174.600 0.002 0.000 1.033 108 S CA 2.036 60.225 58.200 -0.018 0.000 1.011 108 S CB -0.395 62.800 63.200 -0.007 0.000 0.852 108 S HN 0.504 nan 8.310 nan 0.000 0.457 109 M N 0.407 120.017 119.600 0.017 0.000 2.117 109 M HA -0.044 4.402 4.480 -0.056 0.000 0.262 109 M C 1.912 178.230 176.300 0.030 0.000 1.065 109 M CA 1.414 56.731 55.300 0.029 0.000 1.114 109 M CB -0.399 32.228 32.600 0.044 0.000 1.361 109 M HN 0.243 nan 8.290 nan 0.000 0.408 110 L N -0.712 120.529 121.223 0.030 0.000 2.354 110 L HA -0.062 4.244 4.340 -0.056 0.000 0.212 110 L C 2.275 179.156 176.870 0.017 0.000 1.091 110 L CA -0.145 54.715 54.840 0.033 0.000 0.828 110 L CB -0.232 41.856 42.059 0.048 0.000 0.973 110 L HN 0.241 nan 8.230 nan 0.000 0.461 111 L N 0.250 121.474 121.223 0.002 0.000 1.978 111 L HA -0.273 4.033 4.340 -0.056 0.000 0.218 111 L C 2.475 179.354 176.870 0.014 0.000 1.075 111 L CA 1.988 56.830 54.840 0.002 0.000 0.767 111 L CB -0.480 41.577 42.059 -0.003 0.000 0.890 111 L HN 0.185 nan 8.230 nan 0.000 0.434 112 E N -0.659 119.549 120.200 0.014 0.000 2.274 112 E HA -0.167 4.149 4.350 -0.056 0.000 0.194 112 E C 2.151 178.762 176.600 0.018 0.000 0.996 112 E CA 0.698 57.108 56.400 0.016 0.000 0.840 112 E CB -0.084 29.625 29.700 0.013 0.000 0.772 112 E HN 0.699 nan 8.360 nan 0.000 0.491 113 Q N -0.213 119.600 119.800 0.021 0.000 2.291 113 Q HA -0.019 4.287 4.340 -0.056 0.000 0.205 113 Q C 1.638 177.653 176.000 0.025 0.000 0.970 113 Q CA 1.112 56.928 55.803 0.023 0.000 0.876 113 Q CB 0.041 28.796 28.738 0.029 0.000 0.935 113 Q HN 0.120 nan 8.270 nan 0.000 0.455 114 A N 0.993 123.831 122.820 0.029 0.000 2.251 114 A HA 0.054 4.340 4.320 -0.056 0.000 0.209 114 A C 0.756 178.362 177.584 0.037 0.000 1.187 114 A CA -0.318 51.741 52.037 0.037 0.000 0.823 114 A CB -0.027 19.001 19.000 0.046 0.000 0.846 114 A HN 0.039 nan 8.150 nan 0.000 0.486 115 R N 0.801 121.317 120.500 0.027 0.000 2.484 115 R HA 0.267 4.573 4.340 -0.056 0.000 0.293 115 R C -0.722 175.592 176.300 0.023 0.000 1.023 115 R CA 0.165 56.280 56.100 0.026 0.000 1.037 115 R CB -0.315 29.996 30.300 0.019 0.000 0.951 115 R HN 0.336 nan 8.270 nan 0.000 0.418 116 L N 8.334 129.575 121.223 0.031 0.000 2.281 116 L HA 0.376 4.683 4.340 -0.056 0.000 0.285 116 L C -1.739 175.141 176.870 0.018 0.000 1.074 116 L CA -2.220 52.634 54.840 0.024 0.000 0.817 116 L CB 1.329 43.412 42.059 0.040 0.000 1.168 116 L HN 0.577 nan 8.230 nan 0.000 0.434 117 P HA -0.052 nan 4.420 nan 0.000 0.266 117 P C 0.359 177.665 177.300 0.010 0.000 1.193 117 P CA -0.188 62.916 63.100 0.007 0.000 0.770 117 P CB 0.527 32.228 31.700 0.001 0.000 0.836 118 Q N 3.282 123.087 119.800 0.008 0.000 2.096 118 Q HA -0.171 4.136 4.340 -0.056 0.000 0.208 118 Q C -0.565 175.441 176.000 0.010 0.000 0.993 118 Q CA 2.524 58.331 55.803 0.008 0.000 0.862 118 Q CB -2.202 26.538 28.738 0.003 0.000 0.915 118 Q HN 0.508 nan 8.270 nan 0.000 0.416 119 P HA -0.104 nan 4.420 nan 0.000 0.215 119 P C 1.733 179.042 177.300 0.016 0.000 1.157 119 P CA 0.980 64.086 63.100 0.011 0.000 0.868 119 P CB -0.129 31.575 31.700 0.007 0.000 0.788 120 V N 0.287 120.208 119.914 0.012 0.000 2.295 120 V HA -0.265 3.821 4.120 -0.056 0.000 0.246 120 V C 2.524 178.635 176.094 0.027 0.000 1.049 120 V CA 2.270 64.577 62.300 0.012 0.000 1.024 120 V CB -1.739 30.082 31.823 -0.003 0.000 0.648 120 V HN 0.105 nan 8.190 nan 0.000 0.447 121 A N -0.095 122.746 122.820 0.034 0.000 1.902 121 A HA -0.221 4.066 4.320 -0.056 0.000 0.217 121 A C 2.325 179.957 177.584 0.081 0.000 1.181 121 A CA 2.357 54.430 52.037 0.059 0.000 0.623 121 A CB -0.773 18.258 19.000 0.051 0.000 0.818 121 A HN 0.628 nan 8.150 nan 0.000 0.443 122 E N -0.892 119.341 120.200 0.055 0.000 2.072 122 E HA -0.223 4.094 4.350 -0.056 0.000 0.191 122 E C 1.960 178.616 176.600 0.094 0.000 0.985 122 E CA 1.712 58.148 56.400 0.061 0.000 0.801 122 E CB -0.642 29.073 29.700 0.024 0.000 0.750 122 E HN 0.663 nan 8.360 nan 0.000 0.452 123 Q N -0.382 119.461 119.800 0.071 0.000 2.046 123 Q HA 0.116 4.422 4.340 -0.056 0.000 0.200 123 Q C 2.380 178.427 176.000 0.079 0.000 0.975 123 Q CA 1.927 57.774 55.803 0.074 0.000 0.836 123 Q CB -0.457 28.321 28.738 0.067 0.000 0.896 123 Q HN 0.583 nan 8.270 nan 0.000 0.428 124 A N -0.875 121.985 122.820 0.067 0.000 1.933 124 A HA -0.231 4.056 4.320 -0.056 0.000 0.218 124 A C 1.909 179.516 177.584 0.038 0.000 1.175 124 A CA 1.870 53.916 52.037 0.016 0.000 0.628 124 A CB -0.892 18.075 19.000 -0.055 0.000 0.814 124 A HN 0.619 nan 8.150 nan 0.000 0.444 125 H N -0.122 118.973 119.070 0.043 0.000 2.321 125 H HA -0.080 4.441 4.556 -0.057 0.000 0.300 125 H C 2.266 177.647 175.328 0.088 0.000 1.087 125 H CA 3.240 59.343 56.048 0.091 0.000 1.319 125 H CB -0.124 29.686 29.762 0.079 0.000 1.379 125 H HN 0.411 nan 8.280 nan 0.000 0.501 126 K N 0.861 121.325 120.400 0.105 0.000 2.026 126 K HA -0.070 4.217 4.320 -0.056 0.000 0.208 126 K C 2.261 178.863 176.600 0.003 0.000 1.048 126 K CA 1.428 57.742 56.287 0.045 0.000 0.929 126 K CB -1.258 31.280 32.500 0.063 0.000 0.713 126 K HN 0.357 nan 8.250 nan 0.000 0.439 127 L N 0.521 121.734 121.223 -0.016 0.000 2.017 127 L HA 0.063 4.369 4.340 -0.056 0.000 0.208 127 L C 2.774 179.584 176.870 -0.099 0.000 1.073 127 L CA 2.403 57.201 54.840 -0.071 0.000 0.745 127 L CB -0.927 41.070 42.059 -0.104 0.000 0.894 127 L HN 0.421 nan 8.230 nan 0.000 0.432 128 A N -1.300 121.456 122.820 -0.106 0.000 1.892 128 A HA -0.334 3.953 4.320 -0.056 0.000 0.218 128 A C 2.345 179.878 177.584 -0.086 0.000 1.188 128 A CA 2.136 54.106 52.037 -0.110 0.000 0.631 128 A CB -1.376 17.588 19.000 -0.060 0.000 0.822 128 A HN 0.656 nan 8.150 nan 0.000 0.447 129 Y N 1.191 121.352 120.300 -0.232 0.000 2.097 129 Y HA -0.330 4.187 4.550 -0.055 0.000 0.282 129 Y C 2.865 178.692 175.900 -0.122 0.000 1.152 129 Y CA 2.608 60.585 58.100 -0.204 0.000 1.136 129 Y CB -0.326 37.969 38.460 -0.275 0.000 0.975 129 Y HN 0.627 nan 8.280 nan 0.000 0.498 130 Q N -0.523 119.328 119.800 0.085 0.000 2.224 130 Q HA -0.134 4.172 4.340 -0.056 0.000 0.203 130 Q C 2.014 177.965 176.000 -0.081 0.000 0.970 130 Q CA 1.764 57.581 55.803 0.022 0.000 0.865 130 Q CB -0.551 28.206 28.738 0.032 0.000 0.922 130 Q HN 0.520 nan 8.270 nan 0.000 0.445 131 L N 0.750 121.903 121.223 -0.117 0.000 2.044 131 L HA -0.075 4.232 4.340 -0.056 0.000 0.205 131 L C 2.684 179.477 176.870 -0.128 0.000 1.075 131 L CA 1.040 55.792 54.840 -0.146 0.000 0.747 131 L CB -0.576 41.361 42.059 -0.203 0.000 0.903 131 L HN 0.334 nan 8.230 nan 0.000 0.435 132 A N -0.352 122.390 122.820 -0.130 0.000 1.929 132 A HA -0.233 4.053 4.320 -0.056 0.000 0.216 132 A C 1.977 179.447 177.584 -0.191 0.000 1.176 132 A CA 1.777 53.746 52.037 -0.114 0.000 0.628 132 A CB -0.501 18.446 19.000 -0.089 0.000 0.816 132 A HN 0.409 nan 8.150 nan 0.000 0.444 133 D N -0.269 119.967 120.400 -0.274 0.000 2.117 133 D HA -0.159 4.447 4.640 -0.056 0.000 0.197 133 D C 1.909 178.128 176.300 -0.136 0.000 0.987 133 D CA 1.258 55.106 54.000 -0.255 0.000 0.829 133 D CB -0.093 40.532 40.800 -0.291 0.000 0.961 133 D HN 0.192 nan 8.370 nan 0.000 0.460 134 K N -0.054 120.282 120.400 -0.107 0.000 2.148 134 K HA -0.078 4.209 4.320 -0.056 0.000 0.204 134 K C 1.989 178.546 176.600 -0.071 0.000 1.050 134 K CA 0.263 56.506 56.287 -0.074 0.000 0.942 134 K CB -0.404 32.055 32.500 -0.068 0.000 0.724 134 K HN 0.213 nan 8.250 nan 0.000 0.446 135 L N 0.946 122.119 121.223 -0.083 0.000 2.217 135 L HA -0.040 4.267 4.340 -0.056 0.000 0.211 135 L C 1.488 178.314 176.870 -0.074 0.000 1.107 135 L CA 1.369 56.168 54.840 -0.069 0.000 0.783 135 L CB -0.156 41.868 42.059 -0.058 0.000 0.919 135 L HN -0.015 nan 8.230 nan 0.000 0.442 136 R N -0.100 120.344 120.500 -0.093 0.000 2.752 136 R HA 0.148 4.455 4.340 -0.056 0.000 0.279 136 R C -0.475 175.783 176.300 -0.069 0.000 1.212 136 R CA -0.089 55.956 56.100 -0.091 0.000 1.169 136 R CB -0.262 29.968 30.300 -0.115 0.000 1.286 136 R HN 0.317 nan 8.270 nan 0.000 0.564 259 F N -0.687 119.273 119.950 0.016 0.000 2.682 259 F HA 0.708 5.201 4.527 -0.056 0.000 0.308 259 F C 0.706 176.697 175.800 0.318 0.000 1.093 259 F CA 0.309 58.337 58.000 0.047 0.000 1.244 259 F CB 0.708 39.729 39.000 0.035 0.000 1.052 259 F HN 0.217 nan 8.300 nan 0.000 0.573 260 V N 0.818 120.907 119.914 0.292 0.000 2.409 260 V HA 0.243 4.330 4.120 -0.056 0.000 0.291 260 V C 1.114 177.302 176.094 0.157 0.000 1.020 260 V CA 0.177 62.612 62.300 0.225 0.000 0.848 260 V CB 1.043 32.956 31.823 0.150 0.000 0.990 260 V HN 0.455 nan 8.190 nan 0.000 0.430 261 T N 3.038 117.594 114.554 0.002 0.000 2.985 261 T HA 0.242 4.558 4.350 -0.056 0.000 0.266 261 T C 0.679 175.340 174.700 -0.065 0.000 1.076 261 T CA 1.109 63.108 62.100 -0.167 0.000 1.135 261 T CB 0.146 68.880 68.868 -0.224 0.000 0.890 261 T HN 0.954 nan 8.240 nan 0.000 0.480 262 G N -0.299 108.487 108.800 -0.023 0.000 2.442 262 G HA2 0.358 4.284 3.960 -0.056 0.000 0.296 262 G HA3 0.358 4.284 3.960 -0.056 0.000 0.296 262 G C -0.303 174.590 174.900 -0.011 0.000 1.564 262 G CA -0.585 44.495 45.100 -0.032 0.000 0.828 262 G HN -0.024 nan 8.290 nan 0.000 0.571 263 E N -0.837 119.357 120.200 -0.010 0.000 2.299 263 E HA 0.044 4.361 4.350 -0.056 0.000 0.193 263 E C 1.202 177.788 176.600 -0.022 0.000 0.998 263 E CA 1.348 57.753 56.400 0.008 0.000 0.851 263 E CB 0.399 30.115 29.700 0.027 0.000 0.795 263 E HN 0.639 nan 8.360 nan 0.000 0.492 264 T N -2.412 112.113 114.554 -0.049 0.000 2.901 264 T HA 0.283 4.599 4.350 -0.056 0.000 0.293 264 T C 0.772 175.404 174.700 -0.113 0.000 1.084 264 T CA -0.814 61.243 62.100 -0.072 0.000 1.008 264 T CB 1.666 70.492 68.868 -0.069 0.000 1.170 264 T HN -0.133 nan 8.240 nan 0.000 0.509 265 I N 1.577 122.064 120.570 -0.139 0.000 2.315 265 I HA 0.089 4.225 4.170 -0.056 0.000 0.248 265 I C 2.544 178.511 176.117 -0.249 0.000 1.117 265 I CA 1.880 63.044 61.300 -0.228 0.000 1.404 265 I CB -0.894 36.977 38.000 -0.214 0.000 1.071 265 I HN 0.884 nan 8.210 nan 0.000 0.419 266 A N -0.241 122.478 122.820 -0.168 0.000 1.902 266 A HA -0.284 4.002 4.320 -0.056 0.000 0.217 266 A C 2.404 179.902 177.584 -0.144 0.000 1.181 266 A CA 2.014 53.962 52.037 -0.147 0.000 0.623 266 A CB -0.844 18.095 19.000 -0.101 0.000 0.818 266 A HN 0.619 nan 8.150 nan 0.000 0.443 267 E N -0.267 119.858 120.200 -0.126 0.000 2.107 267 E HA -0.052 4.265 4.350 -0.056 0.000 0.191 267 E C 2.090 178.610 176.600 -0.134 0.000 0.982 267 E CA 0.842 57.178 56.400 -0.107 0.000 0.809 267 E CB -0.226 29.428 29.700 -0.078 0.000 0.756 267 E HN 0.532 nan 8.360 nan 0.000 0.459 268 A N 1.078 123.790 122.820 -0.180 0.000 1.898 268 A HA -0.132 4.154 4.320 -0.056 0.000 0.216 268 A C 2.173 179.589 177.584 -0.278 0.000 1.181 268 A CA 1.020 52.930 52.037 -0.212 0.000 0.620 268 A CB -0.617 18.232 19.000 -0.251 0.000 0.819 268 A HN 0.295 nan 8.150 nan 0.000 0.442 269 L N -0.706 120.307 121.223 -0.350 0.000 2.046 269 L HA -0.196 4.111 4.340 -0.056 0.000 0.208 269 L C 3.107 179.876 176.870 -0.168 0.000 1.077 269 L CA 1.067 55.735 54.840 -0.286 0.000 0.747 269 L CB -0.553 41.343 42.059 -0.273 0.000 0.896 269 L HN 0.430 nan 8.230 nan 0.000 0.432 270 A N 0.264 123.002 122.820 -0.137 0.000 1.940 270 A HA -0.253 4.033 4.320 -0.056 0.000 0.219 270 A C 1.904 179.439 177.584 -0.082 0.000 1.176 270 A CA 2.234 54.217 52.037 -0.090 0.000 0.631 270 A CB -0.846 18.110 19.000 -0.074 0.000 0.814 270 A HN 0.583 nan 8.150 nan 0.000 0.446 271 N N -0.569 118.068 118.700 -0.105 0.000 2.461 271 N HA 0.220 4.926 4.740 -0.056 0.000 0.188 271 N C 1.393 176.835 175.510 -0.113 0.000 1.134 271 N CA 0.388 53.386 53.050 -0.087 0.000 0.878 271 N CB 0.007 38.444 38.487 -0.084 0.000 0.972 271 N HN 0.517 nan 8.380 nan 0.000 0.456 272 A N 1.148 123.859 122.820 -0.183 0.000 2.081 272 A HA 0.054 4.340 4.320 -0.056 0.000 0.214 272 A C 2.442 180.018 177.584 -0.015 0.000 1.158 272 A CA 0.765 52.627 52.037 -0.291 0.000 0.724 272 A CB -0.450 18.244 19.000 -0.510 0.000 0.826 272 A HN 0.353 nan 8.150 nan 0.000 0.463 273 R N 0.897 121.401 120.500 0.006 0.000 2.083 273 R HA -0.157 4.149 4.340 -0.056 0.000 0.237 273 R C 2.165 178.522 176.300 0.096 0.000 1.137 273 R CA 2.275 58.410 56.100 0.059 0.000 0.951 273 R CB -1.221 29.099 30.300 0.034 0.000 0.851 273 R HN 0.676 nan 8.270 nan 0.000 0.434 274 K N -0.053 120.393 120.400 0.077 0.000 2.052 274 K HA -0.137 4.149 4.320 -0.056 0.000 0.215 274 K C 2.120 178.800 176.600 0.134 0.000 1.053 274 K CA 2.168 58.508 56.287 0.087 0.000 0.934 274 K CB -0.297 32.242 32.500 0.064 0.000 0.717 274 K HN 0.456 nan 8.250 nan 0.000 0.450 275 L N -0.109 121.221 121.223 0.178 0.000 2.307 275 L HA -0.014 4.292 4.340 -0.056 0.000 0.211 275 L C 2.150 179.240 176.870 0.367 0.000 1.099 275 L CA 0.465 55.440 54.840 0.224 0.000 0.816 275 L CB -0.174 41.892 42.059 0.012 0.000 0.952 275 L HN 0.256 nan 8.230 nan 0.000 0.455 276 E N 0.253 120.659 120.200 0.343 0.000 2.110 276 E HA -0.199 4.117 4.350 -0.056 0.000 0.193 276 E C 1.875 178.603 176.600 0.212 0.000 0.988 276 E CA 0.786 57.368 56.400 0.304 0.000 0.804 276 E CB 0.112 29.972 29.700 0.268 0.000 0.745 276 E HN 0.393 nan 8.360 nan 0.000 0.458 277 E N 0.796 121.101 120.200 0.174 0.000 2.209 277 E HA -0.182 4.135 4.350 -0.056 0.000 0.196 277 E C 1.353 178.034 176.600 0.134 0.000 0.993 277 E CA 0.999 57.477 56.400 0.130 0.000 0.819 277 E CB -0.028 29.736 29.700 0.105 0.000 0.745 277 E HN 0.213 nan 8.360 nan 0.000 0.477 278 K N -0.739 119.776 120.400 0.191 0.000 2.458 278 K HA 0.117 4.403 4.320 -0.056 0.000 0.194 278 K C 1.037 177.702 176.600 0.109 0.000 1.024 278 K CA 0.448 56.846 56.287 0.184 0.000 1.108 278 K CB 0.701 33.373 32.500 0.287 0.000 0.846 278 K HN 0.198 nan 8.250 nan 0.000 0.518 279 G N 0.776 109.637 108.800 0.101 0.000 2.213 279 G HA2 -0.255 3.672 3.960 -0.056 0.000 0.226 279 G HA3 -0.255 3.672 3.960 -0.056 0.000 0.226 279 G C 0.053 174.922 174.900 -0.052 0.000 0.992 279 G CA -0.580 44.516 45.100 -0.006 0.000 0.632 279 G HN 0.175 nan 8.290 nan 0.000 0.511 280 F N 1.263 121.235 119.950 0.036 0.000 2.490 280 F HA 0.659 5.150 4.527 -0.060 0.000 0.336 280 F C 1.453 177.245 175.800 -0.014 0.000 1.178 280 F CA 0.245 58.226 58.000 -0.031 0.000 1.301 280 F CB 0.525 39.465 39.000 -0.099 0.000 1.175 280 F HN 0.075 nan 8.300 nan 0.000 0.593 281 R N 0.144 120.703 120.500 0.099 0.000 2.939 281 R HA 0.613 4.919 4.340 -0.056 0.000 0.254 281 R C -1.795 174.425 176.300 -0.134 0.000 1.123 281 R CA -0.984 55.166 56.100 0.083 0.000 1.020 281 R CB 1.434 31.780 30.300 0.077 0.000 1.206 281 R HN 0.498 nan 8.270 nan 0.000 0.491 282 Y N -1.085 119.178 120.300 -0.063 0.000 2.512 282 Y HA 0.446 4.964 4.550 -0.053 0.000 0.348 282 Y C -0.419 175.282 175.900 -0.330 0.000 0.990 282 Y CA -0.551 57.375 58.100 -0.291 0.000 1.033 282 Y CB 2.742 40.857 38.460 -0.575 0.000 1.259 282 Y HN 0.397 nan 8.280 nan 0.000 0.461 283 S N 2.443 117.995 115.700 -0.245 0.000 2.659 283 S HA 0.568 5.004 4.470 -0.056 0.000 0.312 283 S C -1.771 172.631 174.600 -0.330 0.000 1.114 283 S CA -0.456 57.640 58.200 -0.173 0.000 1.063 283 S CB 0.087 63.299 63.200 0.021 0.000 0.996 283 S HN 0.495 nan 8.310 nan 0.000 0.478 284 Y N 2.601 122.894 120.300 -0.011 0.000 2.323 284 Y HA 0.545 5.063 4.550 -0.053 0.000 0.331 284 Y C 0.470 176.317 175.900 -0.089 0.000 1.092 284 Y CA -0.606 57.444 58.100 -0.084 0.000 1.150 284 Y CB 1.127 39.563 38.460 -0.040 0.000 1.200 284 Y HN 0.542 nan 8.280 nan 0.000 0.472 285 D N 2.929 123.318 120.400 -0.019 0.000 2.757 285 D HA 0.274 4.881 4.640 -0.056 0.000 0.249 285 D C -0.996 175.391 176.300 0.146 0.000 1.168 285 D CA -0.675 53.384 54.000 0.099 0.000 0.870 285 D CB 1.245 42.062 40.800 0.028 0.000 1.411 285 D HN 0.334 nan 8.370 nan 0.000 0.525 286 M N 4.318 124.054 119.600 0.226 0.000 2.557 286 M HA 0.168 4.614 4.480 -0.056 0.000 0.328 286 M C -0.155 176.241 176.300 0.159 0.000 1.423 286 M CA -0.393 54.961 55.300 0.091 0.000 1.418 286 M CB -0.375 32.175 32.600 -0.084 0.000 1.381 286 M HN 0.235 nan 8.290 nan 0.000 0.467 287 L N 1.876 123.192 121.223 0.155 0.000 2.456 287 L HA 0.862 5.169 4.340 -0.056 0.000 0.257 287 L C 0.847 177.841 176.870 0.207 0.000 1.162 287 L CA 0.533 55.498 54.840 0.208 0.000 0.808 287 L CB 1.124 43.289 42.059 0.177 0.000 1.136 287 L HN 0.835 nan 8.230 nan 0.000 0.466 288 G N -0.072 108.886 108.800 0.263 0.000 2.317 288 G HA2 0.413 4.339 3.960 -0.056 0.000 0.293 288 G HA3 0.413 4.339 3.960 -0.056 0.000 0.293 288 G C -0.933 174.134 174.900 0.279 0.000 1.287 288 G CA -0.037 45.211 45.100 0.247 0.000 0.850 288 G HN 0.721 nan 8.290 nan 0.000 0.515 289 E N -0.816 119.526 120.200 0.237 0.000 2.390 289 E HA 0.728 5.044 4.350 -0.056 0.000 0.261 289 E C 0.840 177.564 176.600 0.207 0.000 1.076 289 E CA 0.197 56.710 56.400 0.188 0.000 0.905 289 E CB 0.683 30.464 29.700 0.134 0.000 0.984 289 E HN 2.252 nan 8.360 nan 0.000 0.427 290 A N 0.429 123.325 122.820 0.126 0.000 2.561 290 A HA 0.512 4.798 4.320 -0.056 0.000 0.234 290 A C 0.932 178.583 177.584 0.110 0.000 1.055 290 A CA 0.443 52.528 52.037 0.079 0.000 0.756 290 A CB -0.373 18.685 19.000 0.097 0.000 0.986 290 A HN 1.875 nan 8.150 nan 0.000 0.505 291 A N 1.936 124.800 122.820 0.073 0.000 2.488 291 A HA 0.451 4.738 4.320 -0.056 0.000 0.249 291 A C 0.883 178.523 177.584 0.094 0.000 1.083 291 A CA -0.154 51.955 52.037 0.119 0.000 0.768 291 A CB -0.120 18.937 19.000 0.095 0.000 1.017 291 A HN 0.901 nan 8.150 nan 0.000 0.496 292 L N 1.862 123.136 121.223 0.084 0.000 2.425 292 L HA 0.123 4.429 4.340 -0.056 0.000 0.215 292 L C 1.374 178.265 176.870 0.035 0.000 1.065 292 L CA 1.082 55.958 54.840 0.061 0.000 0.842 292 L CB -0.159 41.934 42.059 0.056 0.000 1.033 292 L HN 0.897 nan 8.230 nan 0.000 0.474 293 T N -4.808 109.764 114.554 0.029 0.000 2.907 293 T HA 0.595 4.911 4.350 -0.056 0.000 0.290 293 T C 0.865 175.559 174.700 -0.010 0.000 1.066 293 T CA -0.106 61.998 62.100 0.005 0.000 1.012 293 T CB 2.296 71.171 68.868 0.012 0.000 1.184 293 T HN -0.041 nan 8.240 nan 0.000 0.522 294 A N 0.478 123.280 122.820 -0.030 0.000 1.972 294 A HA 0.257 4.544 4.320 -0.056 0.000 0.219 294 A C 2.515 180.100 177.584 0.002 0.000 1.169 294 A CA 1.833 53.849 52.037 -0.036 0.000 0.635 294 A CB -1.488 17.491 19.000 -0.036 0.000 0.810 294 A HN 1.271 nan 8.150 nan 0.000 0.446 295 A N 0.187 123.013 122.820 0.009 0.000 1.898 295 A HA -0.155 4.131 4.320 -0.056 0.000 0.216 295 A C 1.749 179.350 177.584 0.029 0.000 1.181 295 A CA 1.798 53.844 52.037 0.014 0.000 0.620 295 A CB -0.531 18.473 19.000 0.007 0.000 0.819 295 A HN 0.459 nan 8.150 nan 0.000 0.442 296 D N 0.408 120.836 120.400 0.046 0.000 2.092 296 D HA -0.117 4.489 4.640 -0.056 0.000 0.193 296 D C 2.281 178.687 176.300 0.178 0.000 0.994 296 D CA 1.749 55.805 54.000 0.094 0.000 0.828 296 D CB -0.678 40.197 40.800 0.125 0.000 0.963 296 D HN 0.404 nan 8.370 nan 0.000 0.450 297 A N 0.725 123.631 122.820 0.143 0.000 1.892 297 A HA -0.298 3.989 4.320 -0.056 0.000 0.218 297 A C 2.187 179.860 177.584 0.149 0.000 1.188 297 A CA 2.419 54.545 52.037 0.149 0.000 0.631 297 A CB -0.805 18.229 19.000 0.057 0.000 0.822 297 A HN 0.211 nan 8.150 nan 0.000 0.447 298 Q N -0.293 119.560 119.800 0.087 0.000 2.079 298 Q HA 0.013 4.319 4.340 -0.056 0.000 0.200 298 Q C 2.028 178.060 176.000 0.053 0.000 0.974 298 Q CA 2.136 57.979 55.803 0.067 0.000 0.840 298 Q CB -0.658 28.102 28.738 0.037 0.000 0.898 298 Q HN 0.557 nan 8.270 nan 0.000 0.430 299 A N -0.661 122.173 122.820 0.023 0.000 1.908 299 A HA -0.198 4.088 4.320 -0.056 0.000 0.218 299 A C 1.907 179.432 177.584 -0.099 0.000 1.181 299 A CA 1.581 53.585 52.037 -0.055 0.000 0.627 299 A CB -1.065 17.868 19.000 -0.111 0.000 0.818 299 A HN 0.549 nan 8.150 nan 0.000 0.445 300 Y N -1.352 118.900 120.300 -0.081 0.000 2.181 300 Y HA -0.207 4.309 4.550 -0.056 0.000 0.288 300 Y C 2.515 178.331 175.900 -0.141 0.000 1.146 300 Y CA 2.016 60.005 58.100 -0.186 0.000 1.164 300 Y CB -0.398 37.987 38.460 -0.125 0.000 0.982 300 Y HN 0.391 nan 8.280 nan 0.000 0.515 301 M N -0.589 119.130 119.600 0.199 0.000 2.065 301 M HA -0.193 4.254 4.480 -0.056 0.000 0.259 301 M C 2.031 178.415 176.300 0.139 0.000 1.069 301 M CA 1.659 57.084 55.300 0.210 0.000 1.110 301 M CB -0.844 31.841 32.600 0.142 0.000 1.328 301 M HN 0.032 nan 8.290 nan 0.000 0.405 302 V N -0.641 119.312 119.914 0.064 0.000 2.343 302 V HA -0.243 3.843 4.120 -0.056 0.000 0.247 302 V C 2.552 178.656 176.094 0.017 0.000 1.051 302 V CA 2.068 64.390 62.300 0.038 0.000 1.036 302 V CB -1.038 30.786 31.823 0.003 0.000 0.654 302 V HN 0.725 nan 8.190 nan 0.000 0.451 303 S N -1.286 114.382 115.700 -0.053 0.000 2.383 303 S HA -0.185 4.251 4.470 -0.056 0.000 0.227 303 S C 1.990 176.570 174.600 -0.033 0.000 1.026 303 S CA 1.393 59.530 58.200 -0.106 0.000 0.981 303 S CB -0.357 62.697 63.200 -0.244 0.000 0.818 303 S HN 0.590 nan 8.310 nan 0.000 0.472 304 Y N 1.974 122.312 120.300 0.063 0.000 2.200 304 Y HA -0.015 4.500 4.550 -0.057 0.000 0.290 304 Y C 2.720 178.630 175.900 0.017 0.000 1.137 304 Y CA 1.289 59.420 58.100 0.052 0.000 1.163 304 Y CB -0.912 37.588 38.460 0.067 0.000 0.988 304 Y HN 0.398 nan 8.280 nan 0.000 0.518 305 Q N -0.557 119.353 119.800 0.183 0.000 2.061 305 Q HA -0.268 4.039 4.340 -0.056 0.000 0.204 305 Q C 2.207 178.289 176.000 0.137 0.000 0.984 305 Q CA 1.700 57.570 55.803 0.112 0.000 0.846 305 Q CB -0.208 28.609 28.738 0.133 0.000 0.902 305 Q HN 0.353 nan 8.270 nan 0.000 0.421 306 Q N 0.116 119.999 119.800 0.138 0.000 2.084 306 Q HA -0.103 4.203 4.340 -0.056 0.000 0.202 306 Q C 1.947 177.978 176.000 0.052 0.000 0.978 306 Q CA 1.691 57.566 55.803 0.120 0.000 0.844 306 Q CB -0.552 28.210 28.738 0.039 0.000 0.898 306 Q HN 0.433 nan 8.270 nan 0.000 0.426 307 A N 0.080 122.917 122.820 0.028 0.000 1.902 307 A HA -0.167 4.120 4.320 -0.056 0.000 0.217 307 A C 2.100 179.649 177.584 -0.059 0.000 1.181 307 A CA 1.363 53.392 52.037 -0.013 0.000 0.623 307 A CB -0.695 18.335 19.000 0.051 0.000 0.818 307 A HN 0.381 nan 8.150 nan 0.000 0.443 308 I N -1.279 119.253 120.570 -0.064 0.000 2.252 308 I HA -0.226 3.910 4.170 -0.056 0.000 0.245 308 I C 2.455 178.306 176.117 -0.444 0.000 1.102 308 I CA 1.115 62.302 61.300 -0.189 0.000 1.385 308 I CB -0.531 37.371 38.000 -0.163 0.000 1.064 308 I HN 0.398 nan 8.210 nan 0.000 0.414 309 H N 0.720 119.605 119.070 -0.308 0.000 2.319 309 H HA -0.121 4.402 4.556 -0.056 0.000 0.299 309 H C 2.378 177.447 175.328 -0.432 0.000 1.092 309 H CA 1.781 57.556 56.048 -0.455 0.000 1.302 309 H CB -0.244 29.445 29.762 -0.121 0.000 1.373 309 H HN 0.370 nan 8.280 nan 0.000 0.497 310 A N 1.079 123.820 122.820 -0.132 0.000 1.877 310 A HA -0.104 4.182 4.320 -0.056 0.000 0.216 310 A C 2.698 180.167 177.584 -0.192 0.000 1.186 310 A CA 1.246 53.195 52.037 -0.145 0.000 0.620 310 A CB -0.727 18.192 19.000 -0.134 0.000 0.822 310 A HN 0.283 nan 8.150 nan 0.000 0.443 311 I N -0.407 120.036 120.570 -0.212 0.000 2.252 311 I HA -0.166 3.971 4.170 -0.056 0.000 0.245 311 I C 2.716 178.744 176.117 -0.149 0.000 1.102 311 I CA 1.051 62.263 61.300 -0.148 0.000 1.385 311 I CB -0.739 37.227 38.000 -0.056 0.000 1.064 311 I HN 0.396 nan 8.210 nan 0.000 0.414 312 G N 0.948 109.534 108.800 -0.356 0.000 2.440 312 G HA2 -0.292 3.634 3.960 -0.056 0.000 0.218 312 G HA3 -0.292 3.634 3.960 -0.056 0.000 0.218 312 G C 1.728 176.573 174.900 -0.091 0.000 1.154 312 G CA 0.830 45.706 45.100 -0.373 0.000 0.767 312 G HN 0.302 nan 8.290 nan 0.000 0.552 313 K N 0.502 120.807 120.400 -0.159 0.000 2.026 313 K HA 0.056 4.343 4.320 -0.056 0.000 0.208 313 K C 2.795 179.407 176.600 0.019 0.000 1.048 313 K CA 1.219 57.522 56.287 0.026 0.000 0.929 313 K CB -0.304 32.202 32.500 0.010 0.000 0.713 313 K HN 0.206 nan 8.250 nan 0.000 0.439 314 A N 0.397 123.202 122.820 -0.025 0.000 1.969 314 A HA -0.141 4.145 4.320 -0.056 0.000 0.218 314 A C 2.128 179.732 177.584 0.032 0.000 1.169 314 A CA 1.963 53.996 52.037 -0.007 0.000 0.635 314 A CB -0.711 18.264 19.000 -0.041 0.000 0.810 314 A HN 0.443 nan 8.150 nan 0.000 0.445 315 S N -0.149 115.578 115.700 0.045 0.000 2.368 315 S HA -0.241 4.196 4.470 -0.056 0.000 0.225 315 S C 1.110 175.760 174.600 0.084 0.000 1.030 315 S CA 1.392 59.639 58.200 0.079 0.000 0.999 315 S CB -0.575 62.682 63.200 0.095 0.000 0.844 315 S HN 0.754 nan 8.310 nan 0.000 0.459 316 N N -0.170 118.586 118.700 0.092 0.000 2.738 316 N HA -0.200 4.506 4.740 -0.056 0.000 0.249 316 N C 0.514 176.073 175.510 0.082 0.000 1.047 316 N CA 0.571 53.673 53.050 0.086 0.000 0.707 316 N CB -1.547 36.978 38.487 0.064 0.000 0.937 316 N HN 0.865 nan 8.380 nan 0.000 0.545 317 G N -0.263 108.595 108.800 0.097 0.000 2.148 317 G HA2 -0.344 3.582 3.960 -0.056 0.000 0.254 317 G HA3 -0.344 3.582 3.960 -0.056 0.000 0.254 317 G C 0.780 175.728 174.900 0.080 0.000 0.981 317 G CA 0.645 45.796 45.100 0.084 0.000 0.670 317 G HN 0.612 nan 8.290 nan 0.000 0.528 318 R N 0.329 120.880 120.500 0.084 0.000 2.193 318 R HA 0.308 4.615 4.340 -0.056 0.000 0.229 318 R C 1.874 178.224 176.300 0.083 0.000 1.110 318 R CA 1.326 57.475 56.100 0.082 0.000 0.988 318 R CB -0.222 30.130 30.300 0.087 0.000 0.871 318 R HN 1.659 nan 8.270 nan 0.000 0.458 319 G N 0.253 109.104 108.800 0.085 0.000 2.728 319 G HA2 -0.259 3.667 3.960 -0.056 0.000 0.294 319 G HA3 -0.259 3.667 3.960 -0.056 0.000 0.294 319 G C 0.521 175.419 174.900 -0.002 0.000 1.342 319 G CA -0.182 44.957 45.100 0.064 0.000 0.866 319 G HN 0.297 nan 8.290 nan 0.000 0.534 320 I N -2.819 117.659 120.570 -0.153 0.000 2.761 320 I HA 0.133 4.269 4.170 -0.056 0.000 0.261 320 I C 2.092 177.947 176.117 -0.437 0.000 1.198 320 I CA 1.276 62.371 61.300 -0.342 0.000 1.482 320 I CB -0.300 37.331 38.000 -0.614 0.000 1.100 320 I HN 0.519 nan 8.210 nan 0.000 0.445 321 Y N 1.570 121.794 120.300 -0.127 0.000 2.239 321 Y HA 0.118 4.633 4.550 -0.058 0.000 0.293 321 Y C 2.682 178.563 175.900 -0.031 0.000 1.126 321 Y CA 0.673 58.680 58.100 -0.155 0.000 1.128 321 Y CB -0.175 38.136 38.460 -0.249 0.000 1.066 321 Y HN -0.005 nan 8.280 nan 0.000 0.516 322 E N 0.489 120.779 120.200 0.151 0.000 2.216 322 E HA 0.052 4.368 4.350 -0.056 0.000 0.192 322 E C 1.056 177.721 176.600 0.108 0.000 0.988 322 E CA 0.595 57.067 56.400 0.119 0.000 0.834 322 E CB -0.304 29.458 29.700 0.104 0.000 0.772 322 E HN 0.358 nan 8.360 nan 0.000 0.479 323 G N 2.690 111.547 108.800 0.094 0.000 2.528 323 G HA2 0.355 4.281 3.960 -0.056 0.000 0.289 323 G HA3 0.355 4.281 3.960 -0.056 0.000 0.289 323 G C -2.511 172.459 174.900 0.116 0.000 1.192 323 G CA -1.046 44.117 45.100 0.105 0.000 0.921 323 G HN -0.095 nan 8.290 nan 0.000 0.512 324 P HA 0.378 nan 4.420 nan 0.000 0.274 324 P C 0.220 177.606 177.300 0.144 0.000 1.246 324 P CA -0.072 63.134 63.100 0.177 0.000 0.795 324 P CB 1.391 33.278 31.700 0.311 0.000 1.006 325 G N -0.321 108.555 108.800 0.127 0.000 3.015 325 G HA2 0.618 4.545 3.960 -0.056 0.000 0.281 325 G HA3 0.618 4.545 3.960 -0.056 0.000 0.281 325 G C -1.601 173.386 174.900 0.146 0.000 1.386 325 G CA -0.606 44.565 45.100 0.117 0.000 0.959 325 G HN 0.517 nan 8.290 nan 0.000 0.522 326 I N -0.439 120.202 120.570 0.118 0.000 2.562 326 I HA 0.705 4.841 4.170 -0.056 0.000 0.301 326 I C -0.150 176.013 176.117 0.078 0.000 1.003 326 I CA -0.488 60.881 61.300 0.115 0.000 1.127 326 I CB 2.300 40.349 38.000 0.081 0.000 1.304 326 I HN 0.330 nan 8.210 nan 0.000 0.446 327 S N 6.750 122.505 115.700 0.093 0.000 2.519 327 S HA 0.732 5.169 4.470 -0.056 0.000 0.309 327 S C -0.442 174.185 174.600 0.045 0.000 1.100 327 S CA -0.684 57.582 58.200 0.110 0.000 1.059 327 S CB 0.634 64.000 63.200 0.276 0.000 1.008 327 S HN 0.512 nan 8.310 nan 0.000 0.478 331 S N 0.955 116.433 115.700 -0.369 0.000 2.507 331 S HA 0.016 4.452 4.470 -0.056 0.000 0.235 331 S C 1.664 176.185 174.600 -0.132 0.000 0.988 331 S CA 0.862 58.998 58.200 -0.106 0.000 0.944 331 S CB 0.031 63.290 63.200 0.099 0.000 0.762 331 S HN 0.378 nan 8.310 nan 0.000 0.526 332 A N 1.014 123.672 122.820 -0.270 0.000 2.072 332 A HA 0.460 4.746 4.320 -0.056 0.000 0.216 332 A C 1.926 179.347 177.584 -0.272 0.000 1.156 332 A CA 0.352 52.028 52.037 -0.601 0.000 0.701 332 A CB -0.342 18.016 19.000 -1.071 0.000 0.816 332 A HN 0.541 nan 8.150 nan 0.000 0.458 333 L N -1.581 119.582 121.223 -0.100 0.000 2.640 333 L HA 0.246 4.552 4.340 -0.056 0.000 0.230 333 L C 0.345 177.270 176.870 0.091 0.000 1.123 333 L CA 0.037 54.894 54.840 0.028 0.000 0.900 333 L CB 0.113 42.183 42.059 0.019 0.000 1.146 333 L HN 0.547 nan 8.230 nan 0.000 0.484 334 H N 0.174 119.231 119.070 -0.021 0.000 2.947 334 H HA 0.307 4.829 4.556 -0.056 0.000 0.354 334 H C -2.705 172.687 175.328 0.106 0.000 1.085 334 H CA -1.691 54.394 56.048 0.062 0.000 1.253 334 H CB 2.517 32.346 29.762 0.113 0.000 1.757 334 H HN -0.270 nan 8.280 nan 0.000 0.523 335 P HA 0.018 nan 4.420 nan 0.000 0.262 335 P C -0.571 176.794 177.300 0.108 0.000 1.199 335 P CA 0.253 63.322 63.100 -0.051 0.000 0.763 335 P CB 0.444 32.054 31.700 -0.150 0.000 0.790 336 R N 0.968 121.549 120.500 0.135 0.000 3.322 336 R HA -0.257 4.049 4.340 -0.056 0.000 0.253 336 R C 0.835 177.265 176.300 0.217 0.000 0.987 336 R CA 0.247 56.435 56.100 0.147 0.000 0.666 336 R CB -2.701 27.657 30.300 0.097 0.000 1.072 336 R HN 0.544 nan 8.270 nan 0.000 0.447 337 Y N 1.195 121.584 120.300 0.150 0.000 2.193 337 Y HA -0.308 4.207 4.550 -0.059 0.000 0.285 337 Y C 2.356 178.293 175.900 0.061 0.000 1.166 337 Y CA 2.136 60.319 58.100 0.137 0.000 1.181 337 Y CB -0.194 38.328 38.460 0.103 0.000 0.976 337 Y HN 0.409 nan 8.280 nan 0.000 0.520 338 S N -0.256 115.445 115.700 0.002 0.000 2.419 338 S HA -0.192 4.244 4.470 -0.056 0.000 0.235 338 S C 1.833 176.350 174.600 -0.139 0.000 1.019 338 S CA 1.436 59.572 58.200 -0.107 0.000 0.982 338 S CB -0.751 62.448 63.200 -0.002 0.000 0.789 338 S HN 0.597 nan 8.310 nan 0.000 0.490 339 R N 0.224 120.678 120.500 -0.078 0.000 2.572 339 R HA 0.803 5.109 4.340 -0.056 0.000 0.370 339 R C 0.558 176.835 176.300 -0.039 0.000 1.005 339 R CA 0.269 56.337 56.100 -0.054 0.000 1.146 339 R CB -0.798 29.496 30.300 -0.010 0.000 1.390 339 R HN 0.736 nan 8.270 nan 0.000 0.553 340 A N 1.024 123.807 122.820 -0.062 0.000 2.332 340 A HA 0.556 4.843 4.320 -0.056 0.000 0.258 340 A C -0.145 177.415 177.584 -0.040 0.000 1.087 340 A CA -0.340 51.697 52.037 0.001 0.000 0.802 340 A CB 0.394 19.437 19.000 0.072 0.000 1.042 340 A HN 0.437 nan 8.150 nan 0.000 0.489 341 Q N 0.218 120.027 119.800 0.016 0.000 2.259 341 Q HA 0.113 4.420 4.340 -0.056 0.000 0.249 341 Q C 0.432 176.457 176.000 0.042 0.000 0.914 341 Q CA -0.243 55.583 55.803 0.039 0.000 0.904 341 Q CB 0.896 29.671 28.738 0.062 0.000 1.213 341 Q HN 0.847 nan 8.270 nan 0.000 0.428 342 Y N 3.264 123.541 120.300 -0.039 0.000 2.069 342 Y HA -0.366 4.150 4.550 -0.057 0.000 0.278 342 Y C 1.280 177.171 175.900 -0.016 0.000 1.175 342 Y CA 2.531 60.611 58.100 -0.032 0.000 1.134 342 Y CB 0.286 38.730 38.460 -0.026 0.000 0.965 342 Y HN 0.660 nan 8.280 nan 0.000 0.498 343 D N -0.480 120.023 120.400 0.173 0.000 2.117 343 D HA -0.188 4.418 4.640 -0.056 0.000 0.197 343 D C 2.557 178.865 176.300 0.013 0.000 0.987 343 D CA 2.071 56.132 54.000 0.102 0.000 0.829 343 D CB -0.381 40.493 40.800 0.124 0.000 0.961 343 D HN 0.479 nan 8.370 nan 0.000 0.460 344 R N 0.671 121.188 120.500 0.028 0.000 2.115 344 R HA 0.031 4.337 4.340 -0.056 0.000 0.226 344 R C 2.451 178.754 176.300 0.005 0.000 1.100 344 R CA 0.997 57.142 56.100 0.075 0.000 0.980 344 R CB -1.340 29.056 30.300 0.161 0.000 0.875 344 R HN 0.178 nan 8.270 nan 0.000 0.445 345 V N 0.916 120.710 119.914 -0.200 0.000 2.295 345 V HA -0.261 3.825 4.120 -0.056 0.000 0.246 345 V C 2.666 178.674 176.094 -0.144 0.000 1.049 345 V CA 1.937 64.042 62.300 -0.326 0.000 1.024 345 V CB -0.382 31.269 31.823 -0.287 0.000 0.648 345 V HN 0.467 nan 8.190 nan 0.000 0.447 346 M N -0.535 118.937 119.600 -0.213 0.000 2.175 346 M HA -0.146 4.300 4.480 -0.056 0.000 0.264 346 M C 2.137 178.440 176.300 0.005 0.000 1.063 346 M CA 1.554 56.761 55.300 -0.156 0.000 1.119 346 M CB -1.181 31.238 32.600 -0.302 0.000 1.377 346 M HN 0.492 nan 8.290 nan 0.000 0.415 347 E N 0.228 120.440 120.200 0.019 0.000 2.107 347 E HA -0.158 4.159 4.350 -0.056 0.000 0.191 347 E C 1.508 178.176 176.600 0.113 0.000 0.982 347 E CA 1.150 57.593 56.400 0.071 0.000 0.809 347 E CB 0.348 30.089 29.700 0.068 0.000 0.756 347 E HN 0.602 nan 8.360 nan 0.000 0.459 348 E N -0.220 120.068 120.200 0.146 0.000 2.306 348 E HA 0.074 4.390 4.350 -0.056 0.000 0.201 348 E C 2.050 178.766 176.600 0.194 0.000 0.874 348 E CA -0.149 56.359 56.400 0.181 0.000 0.972 348 E CB 0.123 29.967 29.700 0.240 0.000 0.957 348 E HN 0.155 nan 8.360 nan 0.000 0.492 349 L N 0.641 121.994 121.223 0.217 0.000 2.044 349 L HA -0.125 4.182 4.340 -0.056 0.000 0.205 349 L C 2.454 179.377 176.870 0.089 0.000 1.075 349 L CA 1.245 56.175 54.840 0.151 0.000 0.747 349 L CB -0.174 41.932 42.059 0.078 0.000 0.903 349 L HN 0.195 nan 8.230 nan 0.000 0.435 350 Y N 1.451 121.757 120.300 0.010 0.000 2.081 350 Y HA -0.255 4.261 4.550 -0.057 0.000 0.280 350 Y C -0.593 175.321 175.900 0.024 0.000 1.163 350 Y CA 2.257 60.362 58.100 0.008 0.000 1.135 350 Y CB -1.482 36.974 38.460 -0.006 0.000 0.970 350 Y HN 0.197 nan 8.280 nan 0.000 0.498 351 P HA -0.177 nan 4.420 nan 0.000 0.217 351 P C 1.082 178.305 177.300 -0.130 0.000 1.148 351 P CA 2.208 65.254 63.100 -0.089 0.000 0.828 351 P CB -0.108 31.618 31.700 0.044 0.000 0.783 352 R N -1.025 119.432 120.500 -0.072 0.000 2.073 352 R HA -0.099 4.208 4.340 -0.056 0.000 0.234 352 R C 2.237 178.470 176.300 -0.111 0.000 1.134 352 R CA 1.069 57.139 56.100 -0.049 0.000 0.952 352 R CB -1.363 28.946 30.300 0.014 0.000 0.850 352 R HN 0.172 nan 8.270 nan 0.000 0.433 353 L N 1.816 122.931 121.223 -0.179 0.000 2.046 353 L HA -0.173 4.133 4.340 -0.056 0.000 0.208 353 L C 2.274 178.995 176.870 -0.249 0.000 1.077 353 L CA 1.870 56.593 54.840 -0.196 0.000 0.747 353 L CB -0.452 41.503 42.059 -0.173 0.000 0.896 353 L HN 0.023 nan 8.230 nan 0.000 0.432 354 K N -1.150 118.985 120.400 -0.443 0.000 2.026 354 K HA -0.199 4.088 4.320 -0.056 0.000 0.208 354 K C 2.328 178.822 176.600 -0.177 0.000 1.048 354 K CA 1.655 57.729 56.287 -0.355 0.000 0.929 354 K CB -0.392 31.819 32.500 -0.481 0.000 0.713 354 K HN 0.418 nan 8.250 nan 0.000 0.439 355 S N 0.617 116.228 115.700 -0.148 0.000 2.368 355 S HA -0.088 4.348 4.470 -0.056 0.000 0.225 355 S C 1.973 176.529 174.600 -0.073 0.000 1.030 355 S CA 1.127 59.277 58.200 -0.084 0.000 0.999 355 S CB -0.288 62.882 63.200 -0.049 0.000 0.844 355 S HN 0.383 nan 8.310 nan 0.000 0.459 356 L N 0.688 121.868 121.223 -0.071 0.000 2.046 356 L HA -0.094 4.212 4.340 -0.056 0.000 0.208 356 L C 2.780 179.609 176.870 -0.068 0.000 1.077 356 L CA 1.650 56.453 54.840 -0.061 0.000 0.747 356 L CB -1.194 40.821 42.059 -0.074 0.000 0.896 356 L HN 0.359 nan 8.230 nan 0.000 0.432 357 T N 0.232 114.745 114.554 -0.070 0.000 2.777 357 T HA -0.132 4.184 4.350 -0.056 0.000 0.266 357 T C 2.002 176.613 174.700 -0.148 0.000 1.040 357 T CA 1.080 63.159 62.100 -0.035 0.000 1.141 357 T CB -0.209 68.671 68.868 0.019 0.000 0.868 357 T HN 0.186 nan 8.240 nan 0.000 0.444 358 L N 0.310 121.439 121.223 -0.157 0.000 2.083 358 L HA -0.046 4.261 4.340 -0.056 0.000 0.209 358 L C 2.414 179.148 176.870 -0.226 0.000 1.083 358 L CA 0.641 55.351 54.840 -0.217 0.000 0.752 358 L CB -0.455 41.518 42.059 -0.143 0.000 0.899 358 L HN 0.218 nan 8.230 nan 0.000 0.433 359 L N 0.059 121.195 121.223 -0.145 0.000 2.046 359 L HA -0.138 4.169 4.340 -0.056 0.000 0.208 359 L C 2.623 179.456 176.870 -0.061 0.000 1.077 359 L CA 2.008 56.786 54.840 -0.102 0.000 0.747 359 L CB -0.702 41.301 42.059 -0.093 0.000 0.896 359 L HN 0.144 nan 8.230 nan 0.000 0.432 360 A N -0.616 122.149 122.820 -0.092 0.000 1.933 360 A HA -0.230 4.056 4.320 -0.056 0.000 0.218 360 A C 2.537 179.991 177.584 -0.217 0.000 1.175 360 A CA 1.661 53.684 52.037 -0.025 0.000 0.628 360 A CB -0.635 18.426 19.000 0.102 0.000 0.814 360 A HN 0.477 nan 8.150 nan 0.000 0.444 361 R N -0.329 119.722 120.500 -0.749 0.000 2.081 361 R HA -0.220 4.086 4.340 -0.056 0.000 0.235 361 R C 2.437 178.373 176.300 -0.607 0.000 1.131 361 R CA 1.862 57.167 56.100 -1.326 0.000 0.960 361 R CB -0.384 28.960 30.300 -1.594 0.000 0.856 361 R HN 0.748 nan 8.270 nan 0.000 0.436 362 Q N -0.493 119.063 119.800 -0.406 0.000 2.152 362 Q HA -0.226 4.080 4.340 -0.056 0.000 0.206 362 Q C 0.910 176.698 176.000 -0.354 0.000 0.985 362 Q CA 1.917 57.507 55.803 -0.355 0.000 0.863 362 Q CB -0.105 28.414 28.738 -0.364 0.000 0.904 362 Q HN 0.545 nan 8.270 nan 0.000 0.422 363 Y N -0.174 120.048 120.300 -0.129 0.000 2.457 363 Y HA 0.097 4.614 4.550 -0.056 0.000 0.263 363 Y C -0.002 175.904 175.900 0.010 0.000 1.164 363 Y CA 0.251 58.324 58.100 -0.046 0.000 1.274 363 Y CB 0.611 39.051 38.460 -0.033 0.000 1.097 363 Y HN 0.171 nan 8.280 nan 0.000 0.523 364 D N 1.273 121.751 120.400 0.131 0.000 2.705 364 D HA -0.202 4.405 4.640 -0.056 0.000 0.240 364 D C -0.510 175.978 176.300 0.313 0.000 1.137 364 D CA 0.712 54.888 54.000 0.294 0.000 0.677 364 D CB -1.208 39.726 40.800 0.224 0.000 1.049 364 D HN 0.554 nan 8.370 nan 0.000 0.427 365 I N -2.978 117.797 120.570 0.340 0.000 2.693 365 I HA 0.787 4.923 4.170 -0.056 0.000 0.303 365 I C 0.995 177.280 176.117 0.281 0.000 1.025 365 I CA -0.838 60.604 61.300 0.235 0.000 1.086 365 I CB 2.025 40.121 38.000 0.160 0.000 1.268 365 I HN 0.031 nan 8.210 nan 0.000 0.440 366 G N 4.448 113.305 108.800 0.096 0.000 2.442 366 G HA2 0.447 4.373 3.960 -0.056 0.000 0.249 366 G HA3 0.447 4.373 3.960 -0.056 0.000 0.249 366 G C -0.838 174.121 174.900 0.098 0.000 1.263 366 G CA -0.496 44.611 45.100 0.012 0.000 0.846 366 G HN 0.768 nan 8.290 nan 0.000 0.555 367 I N 1.570 122.204 120.570 0.108 0.000 2.447 367 I HA 0.377 4.513 4.170 -0.056 0.000 0.287 367 I C -0.943 175.209 176.117 0.059 0.000 1.023 367 I CA -1.044 60.315 61.300 0.098 0.000 1.083 367 I CB 1.718 39.801 38.000 0.138 0.000 1.245 367 I HN 0.491 nan 8.210 nan 0.000 0.434 368 N N 7.128 125.854 118.700 0.043 0.000 2.400 368 N HA 0.510 5.216 4.740 -0.056 0.000 0.288 368 N C -1.353 174.168 175.510 0.018 0.000 1.024 368 N CA -0.526 52.550 53.050 0.043 0.000 0.894 368 N CB 1.441 39.960 38.487 0.053 0.000 1.173 368 N HN 0.534 nan 8.380 nan 0.000 0.487 369 I N 2.383 122.967 120.570 0.023 0.000 2.304 369 I HA 0.201 4.337 4.170 -0.056 0.000 0.291 369 I C 0.004 176.031 176.117 -0.150 0.000 1.018 369 I CA -0.691 60.595 61.300 -0.024 0.000 1.260 369 I CB 0.810 38.874 38.000 0.106 0.000 1.390 369 I HN 0.455 nan 8.210 nan 0.000 0.475 370 D N 4.959 125.298 120.400 -0.101 0.000 2.358 370 D HA 0.426 5.033 4.640 -0.056 0.000 0.244 370 D C -0.066 176.142 176.300 -0.154 0.000 1.163 370 D CA -0.011 53.928 54.000 -0.102 0.000 0.945 370 D CB 1.633 42.431 40.800 -0.003 0.000 1.152 370 D HN 0.548 nan 8.370 nan 0.000 0.451 371 A N 1.211 123.965 122.820 -0.111 0.000 2.324 371 A HA 0.495 4.782 4.320 -0.056 0.000 0.330 371 A C 0.162 177.791 177.584 0.075 0.000 1.165 371 A CA -0.469 51.525 52.037 -0.071 0.000 0.813 371 A CB 1.371 20.318 19.000 -0.088 0.000 1.197 371 A HN 0.531 nan 8.150 nan 0.000 0.484 372 E N 0.501 120.710 120.200 0.014 0.000 3.446 372 E HA 0.349 4.665 4.350 -0.056 0.000 0.229 372 E C -0.719 175.665 176.600 -0.360 0.000 0.740 372 E CA -0.762 55.522 56.400 -0.194 0.000 1.531 372 E CB 0.152 29.798 29.700 -0.091 0.000 1.891 372 E HN 0.736 nan 8.360 nan 0.000 0.383 373 E N 0.720 120.666 120.200 -0.422 0.000 2.408 373 E HA -0.023 4.293 4.350 -0.056 0.000 0.259 373 E C 0.786 177.345 176.600 -0.068 0.000 1.110 373 E CA 0.383 56.630 56.400 -0.256 0.000 0.929 373 E CB 0.620 30.201 29.700 -0.199 0.000 0.971 373 E HN 0.414 nan 8.360 nan 0.000 0.438 374 S N 0.868 116.568 115.700 -0.001 0.000 2.423 374 S HA -0.185 4.252 4.470 -0.056 0.000 0.231 374 S C 1.193 175.820 174.600 0.045 0.000 1.014 374 S CA 1.157 59.384 58.200 0.045 0.000 0.965 374 S CB -0.255 63.002 63.200 0.094 0.000 0.785 374 S HN 0.641 nan 8.310 nan 0.000 0.495 375 D N 0.632 121.062 120.400 0.051 0.000 2.363 375 D HA -0.008 4.599 4.640 -0.056 0.000 0.226 375 D C 1.624 177.912 176.300 -0.020 0.000 1.020 375 D CA 0.134 54.167 54.000 0.054 0.000 0.892 375 D CB -0.230 40.598 40.800 0.046 0.000 0.900 375 D HN 0.227 nan 8.370 nan 0.000 0.531 376 R N -0.260 120.219 120.500 -0.036 0.000 2.290 376 R HA 0.190 4.497 4.340 -0.056 0.000 0.197 376 R C 1.802 178.133 176.300 0.051 0.000 0.913 376 R CA -0.142 55.936 56.100 -0.036 0.000 1.040 376 R CB -0.648 29.646 30.300 -0.009 0.000 0.992 376 R HN 0.253 nan 8.270 nan 0.000 0.500 377 L N 1.979 123.221 121.223 0.031 0.000 1.970 377 L HA -0.166 4.141 4.340 -0.056 0.000 0.212 377 L C 1.954 178.870 176.870 0.076 0.000 1.071 377 L CA 1.978 56.856 54.840 0.062 0.000 0.751 377 L CB -0.354 41.700 42.059 -0.009 0.000 0.889 377 L HN 0.042 nan 8.230 nan 0.000 0.432 378 E N -0.118 120.084 120.200 0.004 0.000 2.058 378 E HA -0.244 4.072 4.350 -0.056 0.000 0.194 378 E C 2.363 179.019 176.600 0.094 0.000 0.997 378 E CA 1.691 58.093 56.400 0.004 0.000 0.801 378 E CB -0.312 29.367 29.700 -0.035 0.000 0.746 378 E HN 0.542 nan 8.360 nan 0.000 0.450 379 I N 1.645 122.292 120.570 0.129 0.000 2.163 379 I HA -0.279 3.857 4.170 -0.056 0.000 0.243 379 I C 2.806 179.032 176.117 0.183 0.000 1.085 379 I CA 1.680 63.084 61.300 0.173 0.000 1.347 379 I CB -1.056 37.012 38.000 0.113 0.000 1.044 379 I HN 0.124 nan 8.210 nan 0.000 0.408 380 S N 1.138 116.977 115.700 0.231 0.000 2.399 380 S HA -0.145 4.291 4.470 -0.056 0.000 0.231 380 S C 2.045 176.827 174.600 0.304 0.000 1.022 380 S CA 0.956 59.344 58.200 0.314 0.000 0.983 380 S CB -0.773 62.651 63.200 0.373 0.000 0.803 380 S HN 0.435 nan 8.310 nan 0.000 0.480 381 L N 1.088 122.438 121.223 0.213 0.000 2.109 381 L HA -0.050 4.257 4.340 -0.056 0.000 0.207 381 L C 2.415 179.339 176.870 0.089 0.000 1.086 381 L CA 1.404 56.297 54.840 0.089 0.000 0.760 381 L CB -0.678 41.370 42.059 -0.020 0.000 0.910 381 L HN 0.244 nan 8.230 nan 0.000 0.437 382 D N 0.305 120.769 120.400 0.107 0.000 2.117 382 D HA -0.148 4.459 4.640 -0.056 0.000 0.197 382 D C 2.400 178.757 176.300 0.095 0.000 0.987 382 D CA 1.123 55.193 54.000 0.117 0.000 0.829 382 D CB -0.184 40.740 40.800 0.206 0.000 0.961 382 D HN 0.221 nan 8.370 nan 0.000 0.460 383 L N 0.109 121.403 121.223 0.119 0.000 2.042 383 L HA -0.175 4.131 4.340 -0.056 0.000 0.210 383 L C 2.379 179.380 176.870 0.217 0.000 1.076 383 L CA 0.562 55.514 54.840 0.186 0.000 0.749 383 L CB -0.361 41.831 42.059 0.221 0.000 0.893 383 L HN 0.098 nan 8.230 nan 0.000 0.432 384 L N 0.202 121.512 121.223 0.145 0.000 2.056 384 L HA -0.198 4.109 4.340 -0.056 0.000 0.207 384 L C 2.451 179.373 176.870 0.086 0.000 1.078 384 L CA 1.864 56.740 54.840 0.059 0.000 0.749 384 L CB -0.506 41.414 42.059 -0.233 0.000 0.901 384 L HN 0.229 nan 8.230 nan 0.000 0.433 385 E N 0.014 120.297 120.200 0.138 0.000 2.058 385 E HA -0.298 4.019 4.350 -0.056 0.000 0.194 385 E C 2.324 179.096 176.600 0.288 0.000 0.997 385 E CA 1.993 58.534 56.400 0.235 0.000 0.801 385 E CB -0.297 29.566 29.700 0.271 0.000 0.746 385 E HN 0.485 nan 8.360 nan 0.000 0.450 386 K N -0.328 120.170 120.400 0.163 0.000 2.026 386 K HA -0.169 4.117 4.320 -0.056 0.000 0.208 386 K C 2.211 178.959 176.600 0.247 0.000 1.048 386 K CA 1.351 57.690 56.287 0.086 0.000 0.929 386 K CB -0.331 31.977 32.500 -0.320 0.000 0.713 386 K HN 0.223 nan 8.250 nan 0.000 0.439 387 L N 1.271 122.708 121.223 0.357 0.000 2.043 387 L HA -0.234 4.072 4.340 -0.056 0.000 0.212 387 L C 2.082 179.055 176.870 0.172 0.000 1.075 387 L CA 1.706 56.753 54.840 0.345 0.000 0.752 387 L CB -0.592 41.630 42.059 0.271 0.000 0.891 387 L HN 0.314 nan 8.230 nan 0.000 0.432 388 C N -1.133 118.213 119.300 0.076 0.000 2.437 388 C HA -0.045 4.381 4.460 -0.056 0.000 0.283 388 C C 1.945 176.740 174.990 -0.324 0.000 1.424 388 C CA 0.288 59.218 59.018 -0.146 0.000 1.782 388 C CB -1.537 26.027 27.740 -0.293 0.000 1.833 388 C HN 0.503 nan 8.230 nan 0.000 0.532 389 F N 0.164 120.152 119.950 0.064 0.000 2.639 389 F HA 0.215 4.709 4.527 -0.056 0.000 0.302 389 F C 0.859 176.698 175.800 0.064 0.000 1.097 389 F CA -0.037 57.992 58.000 0.050 0.000 1.294 389 F CB -0.068 38.950 39.000 0.029 0.000 1.027 389 F HN 0.042 nan 8.300 nan 0.000 0.550 390 E N 1.877 122.191 120.200 0.190 0.000 2.351 390 E HA 0.019 4.335 4.350 -0.056 0.000 0.266 390 E C -1.558 175.104 176.600 0.104 0.000 1.031 390 E CA -1.399 55.093 56.400 0.153 0.000 0.911 390 E CB 0.659 30.445 29.700 0.143 0.000 0.986 390 E HN 0.109 nan 8.360 nan 0.000 0.446 391 P HA -0.190 nan 4.420 nan 0.000 0.216 391 P C 0.620 177.944 177.300 0.041 0.000 1.157 391 P CA 1.391 64.531 63.100 0.066 0.000 0.880 391 P CB 0.284 32.018 31.700 0.057 0.000 0.791 392 E N -1.118 119.099 120.200 0.028 0.000 2.472 392 E HA -0.035 4.282 4.350 -0.056 0.000 0.200 392 E C 1.424 178.013 176.600 -0.018 0.000 1.046 392 E CA 0.423 56.819 56.400 -0.007 0.000 0.871 392 E CB -0.390 29.294 29.700 -0.027 0.000 0.806 392 E HN 0.311 nan 8.360 nan 0.000 0.533 393 L N 0.262 121.502 121.223 0.027 0.000 2.640 393 L HA 0.253 4.560 4.340 -0.056 0.000 0.230 393 L C 0.792 177.729 176.870 0.112 0.000 1.123 393 L CA -0.632 54.254 54.840 0.077 0.000 0.900 393 L CB 0.234 42.364 42.059 0.119 0.000 1.146 393 L HN -0.034 nan 8.230 nan 0.000 0.484 394 A N 0.270 123.128 122.820 0.064 0.000 2.540 394 A HA 0.365 4.651 4.320 -0.056 0.000 0.239 394 A C 1.500 179.130 177.584 0.076 0.000 1.061 394 A CA 0.885 52.952 52.037 0.050 0.000 0.758 394 A CB -0.208 18.815 19.000 0.038 0.000 0.991 394 A HN 0.595 nan 8.150 nan 0.000 0.502 395 G N 0.598 109.435 108.800 0.062 0.000 2.234 395 G HA2 -0.292 3.634 3.960 -0.056 0.000 0.260 395 G HA3 -0.292 3.634 3.960 -0.056 0.000 0.260 395 G C 0.082 175.062 174.900 0.133 0.000 0.987 395 G CA 0.640 45.783 45.100 0.073 0.000 0.625 395 G HN 1.448 nan 8.290 nan 0.000 0.532 396 W N 1.946 123.218 121.300 -0.046 0.000 2.417 396 W HA 0.727 5.354 4.660 -0.055 0.000 0.317 396 W C 0.416 176.898 176.519 -0.061 0.000 1.121 396 W CA -0.711 56.603 57.345 -0.051 0.000 1.208 396 W CB 0.688 30.119 29.460 -0.048 0.000 1.253 396 W HN -0.019 nan 8.180 nan 0.000 0.533 397 N N 3.376 121.671 118.700 -0.674 0.000 2.234 397 N HA 0.089 4.795 4.740 -0.056 0.000 0.227 397 N C 1.002 175.959 175.510 -0.921 0.000 1.151 397 N CA 0.181 52.871 53.050 -0.599 0.000 0.865 397 N CB 1.144 39.425 38.487 -0.344 0.000 1.066 397 N HN 0.714 nan 8.380 nan 0.000 0.515 398 G N 0.315 108.013 108.800 -1.837 0.000 3.141 398 G HA2 0.154 4.080 3.960 -0.056 0.000 0.218 398 G HA3 0.154 4.080 3.960 -0.056 0.000 0.218 398 G C 0.544 174.925 174.900 -0.865 0.000 1.170 398 G CA -0.191 43.934 45.100 -1.626 0.000 0.769 398 G HN 0.184 nan 8.290 nan 0.000 0.546 399 I N 1.896 122.131 120.570 -0.558 0.000 2.517 399 I HA 0.336 4.473 4.170 -0.056 0.000 0.285 399 I C 0.922 176.992 176.117 -0.078 0.000 1.106 399 I CA -0.116 61.108 61.300 -0.127 0.000 1.402 399 I CB 1.082 39.068 38.000 -0.023 0.000 1.399 399 I HN 0.039 nan 8.210 nan 0.000 0.535 400 G N 5.863 114.672 108.800 0.015 0.000 2.453 400 G HA2 0.700 4.627 3.960 -0.056 0.000 0.323 400 G HA3 0.700 4.627 3.960 -0.056 0.000 0.323 400 G C -1.683 173.329 174.900 0.187 0.000 1.198 400 G CA -0.326 44.813 45.100 0.064 0.000 0.959 400 G HN 0.393 nan 8.290 nan 0.000 0.482 401 F N 1.257 121.199 119.950 -0.013 0.000 2.615 401 F HA 0.501 4.997 4.527 -0.052 0.000 0.312 401 F C -0.686 175.116 175.800 0.004 0.000 1.119 401 F CA -0.736 57.268 58.000 0.007 0.000 0.979 401 F CB 2.106 41.116 39.000 0.016 0.000 1.266 401 F HN 0.422 nan 8.300 nan 0.000 0.444 402 V N 6.696 126.315 119.914 -0.491 0.000 2.509 402 V HA 0.478 4.565 4.120 -0.056 0.000 0.284 402 V C 0.134 176.056 176.094 -0.286 0.000 1.047 402 V CA -0.445 61.673 62.300 -0.303 0.000 0.952 402 V CB 1.264 32.937 31.823 -0.250 0.000 0.988 402 V HN 0.615 nan 8.190 nan 0.000 0.469 403 I N 2.353 122.895 120.570 -0.047 0.000 2.646 403 I HA 0.700 4.836 4.170 -0.056 0.000 0.299 403 I C -0.824 175.329 176.117 0.060 0.000 1.036 403 I CA -0.993 60.338 61.300 0.051 0.000 1.074 403 I CB 2.246 40.329 38.000 0.139 0.000 1.258 403 I HN 0.481 nan 8.210 nan 0.000 0.430 404 Q N 3.489 123.367 119.800 0.130 0.000 2.348 404 Q HA 0.533 4.839 4.340 -0.056 0.000 0.265 404 Q C 0.648 176.816 176.000 0.281 0.000 0.998 404 Q CA -0.547 55.357 55.803 0.169 0.000 0.831 404 Q CB 2.199 31.086 28.738 0.249 0.000 1.251 404 Q HN 0.865 nan 8.270 nan 0.000 0.456 405 A N 2.739 125.711 122.820 0.252 0.000 2.019 405 A HA -0.204 4.083 4.320 -0.056 0.000 0.219 405 A C 1.423 179.321 177.584 0.523 0.000 1.164 405 A CA 1.296 53.528 52.037 0.325 0.000 0.644 405 A CB -0.504 18.694 19.000 0.330 0.000 0.805 405 A HN 0.866 nan 8.150 nan 0.000 0.449 406 Y N 0.268 120.778 120.300 0.350 0.000 2.616 406 Y HA 0.167 4.691 4.550 -0.043 0.000 0.296 406 Y C 0.582 176.666 175.900 0.306 0.000 1.154 406 Y CA -0.415 57.954 58.100 0.448 0.000 1.325 406 Y CB -1.294 37.413 38.460 0.411 0.000 1.007 406 Y HN 0.379 nan 8.280 nan 0.000 0.542 407 Q N 1.496 121.569 119.800 0.456 0.000 2.293 407 Q HA 0.117 4.424 4.340 -0.056 0.000 0.251 407 Q C 0.531 176.556 176.000 0.041 0.000 0.930 407 Q CA -0.240 55.636 55.803 0.121 0.000 0.893 407 Q CB 1.422 30.258 28.738 0.165 0.000 1.215 407 Q HN 0.337 nan 8.270 nan 0.000 0.425 408 K N 1.301 121.619 120.400 -0.138 0.000 2.288 408 K HA -0.079 4.207 4.320 -0.056 0.000 0.201 408 K C 1.559 178.181 176.600 0.037 0.000 1.048 408 K CA 0.888 57.109 56.287 -0.109 0.000 0.956 408 K CB 0.194 32.599 32.500 -0.159 0.000 0.746 408 K HN 0.363 nan 8.250 nan 0.000 0.461 409 R N -0.082 120.438 120.500 0.034 0.000 2.307 409 R HA -0.012 4.295 4.340 -0.056 0.000 0.199 409 R C 2.184 178.528 176.300 0.074 0.000 1.000 409 R CA 0.291 56.410 56.100 0.032 0.000 1.023 409 R CB -0.422 29.854 30.300 -0.040 0.000 0.908 409 R HN 0.252 nan 8.270 nan 0.000 0.473 410 C N 1.513 120.884 119.300 0.119 0.000 2.393 410 C HA -0.066 4.360 4.460 -0.056 0.000 0.276 410 C C -0.548 174.512 174.990 0.117 0.000 1.215 410 C CA 0.898 59.999 59.018 0.139 0.000 1.743 410 C CB -0.811 27.038 27.740 0.181 0.000 2.044 410 C HN 0.267 nan 8.230 nan 0.000 0.464 411 P HA -0.084 nan 4.420 nan 0.000 0.216 411 P C 1.654 179.004 177.300 0.083 0.000 1.150 411 P CA 1.488 64.643 63.100 0.092 0.000 0.837 411 P CB -0.249 31.506 31.700 0.092 0.000 0.786 412 L N -1.461 119.810 121.223 0.080 0.000 2.093 412 L HA -0.117 4.190 4.340 -0.056 0.000 0.208 412 L C 2.347 179.279 176.870 0.104 0.000 1.085 412 L CA 1.133 56.018 54.840 0.075 0.000 0.755 412 L CB -1.030 41.059 42.059 0.050 0.000 0.904 412 L HN -0.130 nan 8.230 nan 0.000 0.435 413 V N 0.400 120.380 119.914 0.110 0.000 2.332 413 V HA -0.310 3.776 4.120 -0.056 0.000 0.248 413 V C 2.356 178.557 176.094 0.178 0.000 1.055 413 V CA 1.864 64.262 62.300 0.164 0.000 1.038 413 V CB -0.328 31.595 31.823 0.166 0.000 0.651 413 V HN 0.316 nan 8.190 nan 0.000 0.450 414 I N 0.104 120.746 120.570 0.120 0.000 2.208 414 I HA -0.253 3.883 4.170 -0.056 0.000 0.245 414 I C 2.323 178.475 176.117 0.059 0.000 1.097 414 I CA 1.675 63.021 61.300 0.078 0.000 1.363 414 I CB -0.546 37.488 38.000 0.056 0.000 1.051 414 I HN 0.333 nan 8.210 nan 0.000 0.413 415 D N 0.081 120.526 120.400 0.076 0.000 2.123 415 D HA -0.258 4.348 4.640 -0.056 0.000 0.196 415 D C 1.913 178.259 176.300 0.077 0.000 0.992 415 D CA 1.500 55.539 54.000 0.065 0.000 0.833 415 D CB -0.432 40.411 40.800 0.073 0.000 0.954 415 D HN 0.425 nan 8.370 nan 0.000 0.455 416 Y N 1.423 121.725 120.300 0.004 0.000 2.200 416 Y HA -0.096 4.419 4.550 -0.058 0.000 0.290 416 Y C 2.148 178.037 175.900 -0.018 0.000 1.137 416 Y CA 1.112 59.210 58.100 -0.005 0.000 1.163 416 Y CB -0.480 37.975 38.460 -0.009 0.000 0.988 416 Y HN -0.104 nan 8.280 nan 0.000 0.518 417 L N -0.294 120.774 121.223 -0.258 0.000 2.083 417 L HA -0.217 4.089 4.340 -0.056 0.000 0.209 417 L C 2.451 179.171 176.870 -0.251 0.000 1.083 417 L CA 1.385 56.019 54.840 -0.343 0.000 0.752 417 L CB -0.544 41.440 42.059 -0.124 0.000 0.899 417 L HN 0.279 nan 8.230 nan 0.000 0.433 418 I N 0.101 120.588 120.570 -0.138 0.000 2.179 418 I HA -0.313 3.823 4.170 -0.056 0.000 0.242 418 I C 2.274 178.326 176.117 -0.109 0.000 1.088 418 I CA 1.655 62.899 61.300 -0.094 0.000 1.357 418 I CB -0.282 37.694 38.000 -0.040 0.000 1.051 418 I HN 0.314 nan 8.210 nan 0.000 0.409 419 D N 0.932 121.262 120.400 -0.116 0.000 2.104 419 D HA -0.250 4.357 4.640 -0.056 0.000 0.194 419 D C 2.053 178.270 176.300 -0.139 0.000 0.994 419 D CA 1.356 55.302 54.000 -0.090 0.000 0.830 419 D CB -0.026 40.754 40.800 -0.034 0.000 0.959 419 D HN 0.170 nan 8.370 nan 0.000 0.452 420 L N 0.376 121.411 121.223 -0.314 0.000 2.027 420 L HA 0.097 4.404 4.340 -0.056 0.000 0.206 420 L C 2.225 178.965 176.870 -0.217 0.000 1.074 420 L CA 2.112 56.772 54.840 -0.300 0.000 0.745 420 L CB -1.133 40.576 42.059 -0.583 0.000 0.898 420 L HN 0.105 nan 8.230 nan 0.000 0.433 421 A N -1.323 121.371 122.820 -0.211 0.000 1.908 421 A HA -0.227 4.059 4.320 -0.056 0.000 0.218 421 A C 2.257 179.772 177.584 -0.115 0.000 1.181 421 A CA 2.439 54.380 52.037 -0.158 0.000 0.627 421 A CB -1.291 17.635 19.000 -0.123 0.000 0.818 421 A HN 0.539 nan 8.150 nan 0.000 0.445 422 T N -0.416 114.088 114.554 -0.084 0.000 2.674 422 T HA -0.143 4.173 4.350 -0.056 0.000 0.265 422 T C 2.079 176.766 174.700 -0.022 0.000 1.039 422 T CA 1.586 63.660 62.100 -0.044 0.000 1.150 422 T CB -0.244 68.609 68.868 -0.025 0.000 0.864 422 T HN 0.514 nan 8.240 nan 0.000 0.427 423 R N 1.270 121.774 120.500 0.006 0.000 2.115 423 R HA -0.031 4.275 4.340 -0.056 0.000 0.230 423 R C 2.595 178.945 176.300 0.083 0.000 1.111 423 R CA 1.565 57.729 56.100 0.108 0.000 0.976 423 R CB -0.222 30.218 30.300 0.232 0.000 0.870 423 R HN 0.456 nan 8.270 nan 0.000 0.445 424 S N -0.168 115.438 115.700 -0.156 0.000 2.556 424 S HA 0.126 4.562 4.470 -0.056 0.000 0.216 424 S C 0.206 174.671 174.600 -0.226 0.000 0.970 424 S CA -0.469 57.465 58.200 -0.444 0.000 0.912 424 S CB 0.159 62.824 63.200 -0.893 0.000 0.790 424 S HN 0.204 nan 8.310 nan 0.000 0.504 425 R N 0.971 121.401 120.500 -0.117 0.000 3.209 425 R HA -0.180 4.127 4.340 -0.056 0.000 0.252 425 R C -0.176 176.075 176.300 -0.082 0.000 0.958 425 R CA 0.993 57.051 56.100 -0.071 0.000 0.651 425 R CB -1.903 28.375 30.300 -0.037 0.000 1.142 425 R HN 0.877 nan 8.270 nan 0.000 0.441 426 R N -1.053 119.387 120.500 -0.100 0.000 2.795 426 R HA 0.559 4.865 4.340 -0.056 0.000 0.268 426 R C -1.084 175.165 176.300 -0.086 0.000 1.041 426 R CA -1.333 54.710 56.100 -0.095 0.000 0.927 426 R CB 1.343 31.570 30.300 -0.122 0.000 1.235 426 R HN 0.121 nan 8.270 nan 0.000 0.463 427 R N 1.561 122.012 120.500 -0.081 0.000 2.295 427 R HA 0.404 4.710 4.340 -0.056 0.000 0.324 427 R C -0.935 175.320 176.300 -0.076 0.000 0.968 427 R CA -0.576 55.494 56.100 -0.051 0.000 0.837 427 R CB 0.987 31.285 30.300 -0.005 0.000 1.133 427 R HN 0.592 nan 8.270 nan 0.000 0.450 428 L N 5.412 126.600 121.223 -0.059 0.000 2.326 428 L HA 0.360 4.666 4.340 -0.056 0.000 0.278 428 L C 0.200 177.071 176.870 0.000 0.000 1.092 428 L CA -0.450 54.353 54.840 -0.061 0.000 0.810 428 L CB 1.528 43.544 42.059 -0.072 0.000 1.153 428 L HN 0.559 nan 8.230 nan 0.000 0.439 429 M N 4.907 124.505 119.600 -0.003 0.000 2.105 429 M HA 0.354 4.801 4.480 -0.056 0.000 0.350 429 M C -0.864 175.457 176.300 0.035 0.000 1.308 429 M CA -0.139 55.203 55.300 0.071 0.000 1.108 429 M CB 0.793 33.425 32.600 0.055 0.000 1.622 429 M HN 0.277 nan 8.290 nan 0.000 0.468 430 I N 3.890 124.445 120.570 -0.026 0.000 2.382 430 I HA 0.355 4.492 4.170 -0.056 0.000 0.286 430 I C -0.007 176.027 176.117 -0.139 0.000 1.002 430 I CA -0.372 60.905 61.300 -0.039 0.000 1.135 430 I CB 1.442 39.417 38.000 -0.040 0.000 1.288 430 I HN 0.728 nan 8.210 nan 0.000 0.448 431 R N 6.192 126.641 120.500 -0.085 0.000 2.205 431 R HA 0.361 4.667 4.340 -0.056 0.000 0.342 431 R C -1.075 175.170 176.300 -0.092 0.000 1.058 431 R CA -0.681 55.353 56.100 -0.110 0.000 0.904 431 R CB 0.676 30.937 30.300 -0.065 0.000 1.089 431 R HN 0.444 nan 8.270 nan 0.000 0.471 432 L N 7.095 128.243 121.223 -0.125 0.000 2.260 432 L HA 0.289 4.596 4.340 -0.056 0.000 0.289 432 L C -0.607 176.325 176.870 0.103 0.000 1.057 432 L CA -0.250 54.536 54.840 -0.089 0.000 0.811 432 L CB 1.307 43.219 42.059 -0.245 0.000 1.184 432 L HN 0.467 nan 8.230 nan 0.000 0.429 433 V N 2.439 122.427 119.914 0.124 0.000 3.103 433 V HA 0.603 4.690 4.120 -0.056 0.000 0.318 433 V C 0.896 177.138 176.094 0.246 0.000 1.114 433 V CA -0.670 61.755 62.300 0.208 0.000 1.020 433 V CB 1.670 33.515 31.823 0.036 0.000 1.085 433 V HN 0.739 nan 8.190 nan 0.000 0.446 434 K N 1.133 121.627 120.400 0.157 0.000 2.076 434 K HA 0.470 4.756 4.320 -0.056 0.000 0.204 434 K C 0.761 177.145 176.600 -0.359 0.000 1.051 434 K CA 1.121 57.447 56.287 0.065 0.000 0.949 434 K CB 0.014 32.523 32.500 0.014 0.000 0.726 434 K HN 1.415 nan 8.250 nan 0.000 0.443 435 G N -0.421 108.064 108.800 -0.525 0.000 2.634 435 G HA2 0.180 4.106 3.960 -0.056 0.000 0.568 435 G HA3 0.180 4.106 3.960 -0.056 0.000 0.568 435 G C -0.323 174.239 174.900 -0.562 0.000 1.495 435 G CA -0.413 44.021 45.100 -1.110 0.000 0.903 435 G HN 0.106 nan 8.290 nan 0.000 0.646 436 A N 1.037 123.711 122.820 -0.244 0.000 2.303 436 A HA 0.556 4.842 4.320 -0.056 0.000 0.217 436 A C 0.693 178.096 177.584 -0.301 0.000 1.205 436 A CA 0.697 52.536 52.037 -0.330 0.000 0.875 436 A CB 0.082 18.736 19.000 -0.577 0.000 0.910 436 A HN 1.017 nan 8.150 nan 0.000 0.501 437 Y N -2.857 117.656 120.300 0.355 0.000 2.734 437 Y HA 0.198 4.718 4.550 -0.048 0.000 0.278 437 Y C 1.034 177.166 175.900 0.387 0.000 1.108 437 Y CA -1.515 56.784 58.100 0.332 0.000 1.211 437 Y CB -0.540 38.073 38.460 0.254 0.000 1.182 437 Y HN 0.529 nan 8.280 nan 0.000 0.547 438 W N 1.718 123.283 121.300 0.441 0.000 2.335 438 W HA -0.202 4.473 4.660 0.026 0.000 0.311 438 W C 1.512 178.109 176.519 0.131 0.000 1.213 438 W CA 2.272 59.796 57.345 0.298 0.000 1.274 438 W CB 0.059 29.705 29.460 0.310 0.000 1.148 438 W HN 0.113 nan 8.180 nan 0.000 0.498 439 D N -0.405 120.178 120.400 0.305 0.000 2.104 439 D HA -0.245 4.361 4.640 -0.056 0.000 0.194 439 D C 2.349 178.599 176.300 -0.084 0.000 0.994 439 D CA 2.401 56.431 54.000 0.049 0.000 0.830 439 D CB -0.994 39.922 40.800 0.194 0.000 0.959 439 D HN 0.319 nan 8.370 nan 0.000 0.452 440 S N 0.513 116.241 115.700 0.047 0.000 2.428 440 S HA -0.117 4.320 4.470 -0.056 0.000 0.230 440 S C 1.709 176.293 174.600 -0.027 0.000 1.014 440 S CA 0.696 58.919 58.200 0.037 0.000 0.957 440 S CB 0.046 63.322 63.200 0.127 0.000 0.784 440 S HN 0.065 nan 8.310 nan 0.000 0.499 441 E N 1.430 121.593 120.200 -0.062 0.000 2.077 441 E HA -0.059 4.258 4.350 -0.056 0.000 0.193 441 E C 2.152 178.649 176.600 -0.171 0.000 0.989 441 E CA 0.996 57.322 56.400 -0.123 0.000 0.800 441 E CB -0.368 29.215 29.700 -0.195 0.000 0.746 441 E HN 0.494 nan 8.360 nan 0.000 0.452 442 I N 1.385 121.726 120.570 -0.382 0.000 2.163 442 I HA -0.229 3.907 4.170 -0.056 0.000 0.240 442 I C 2.379 178.440 176.117 -0.093 0.000 1.081 442 I CA 0.935 62.023 61.300 -0.354 0.000 1.353 442 I CB -1.283 36.220 38.000 -0.828 0.000 1.054 442 I HN -0.018 nan 8.210 nan 0.000 0.407 443 K N 0.606 120.929 120.400 -0.129 0.000 2.020 443 K HA -0.242 4.044 4.320 -0.056 0.000 0.212 443 K C 2.643 179.226 176.600 -0.028 0.000 1.050 443 K CA 1.985 58.240 56.287 -0.053 0.000 0.929 443 K CB -1.506 30.970 32.500 -0.039 0.000 0.714 443 K HN 0.659 nan 8.250 nan 0.000 0.443 444 R N 0.454 120.934 120.500 -0.033 0.000 2.096 444 R HA 0.160 4.467 4.340 -0.056 0.000 0.235 444 R C 2.546 178.815 176.300 -0.052 0.000 1.127 444 R CA 1.938 58.017 56.100 -0.034 0.000 0.968 444 R CB -1.532 28.749 30.300 -0.032 0.000 0.861 444 R HN 0.534 nan 8.270 nan 0.000 0.440 445 A N 0.656 123.445 122.820 -0.050 0.000 1.930 445 A HA -0.196 4.091 4.320 -0.056 0.000 0.217 445 A C 2.326 179.825 177.584 -0.142 0.000 1.175 445 A CA 1.554 53.517 52.037 -0.123 0.000 0.627 445 A CB -0.274 18.629 19.000 -0.163 0.000 0.815 445 A HN 0.699 nan 8.150 nan 0.000 0.443 446 Q N -1.570 118.198 119.800 -0.053 0.000 2.046 446 Q HA -0.156 4.150 4.340 -0.056 0.000 0.200 446 Q C 2.679 178.648 176.000 -0.052 0.000 0.975 446 Q CA 2.161 57.937 55.803 -0.045 0.000 0.836 446 Q CB -0.475 28.276 28.738 0.022 0.000 0.896 446 Q HN 0.702 nan 8.270 nan 0.000 0.428 447 M N 0.479 120.054 119.600 -0.040 0.000 2.213 447 M HA -0.147 4.299 4.480 -0.056 0.000 0.263 447 M C 1.260 177.531 176.300 -0.050 0.000 1.062 447 M CA 2.313 57.591 55.300 -0.037 0.000 1.105 447 M CB -0.827 31.757 32.600 -0.027 0.000 1.385 447 M HN 0.048 nan 8.290 nan 0.000 0.417 448 D N -0.421 119.938 120.400 -0.068 0.000 2.348 448 D HA 0.333 4.940 4.640 -0.056 0.000 0.211 448 D C 1.449 177.693 176.300 -0.093 0.000 0.998 448 D CA 1.196 55.150 54.000 -0.078 0.000 0.873 448 D CB -0.253 40.493 40.800 -0.090 0.000 0.925 448 D HN 0.827 nan 8.370 nan 0.000 0.524 449 G N 1.193 109.930 108.800 -0.105 0.000 2.246 449 G HA2 -0.289 3.637 3.960 -0.056 0.000 0.273 449 G HA3 -0.289 3.637 3.960 -0.056 0.000 0.273 449 G C 0.280 175.093 174.900 -0.145 0.000 1.055 449 G CA 0.079 45.111 45.100 -0.113 0.000 0.851 449 G HN 0.298 nan 8.290 nan 0.000 0.500 450 L N -1.509 119.597 121.223 -0.195 0.000 2.476 450 L HA 0.546 4.852 4.340 -0.056 0.000 0.255 450 L C 2.049 178.778 176.870 -0.234 0.000 1.218 450 L CA 0.345 55.050 54.840 -0.224 0.000 0.819 450 L CB -0.017 41.875 42.059 -0.277 0.000 1.119 450 L HN 0.398 nan 8.230 nan 0.000 0.485 451 E N 0.809 120.883 120.200 -0.209 0.000 2.338 451 E HA 0.242 4.559 4.350 -0.056 0.000 0.197 451 E C 0.768 177.246 176.600 -0.204 0.000 1.007 451 E CA 1.018 57.314 56.400 -0.173 0.000 0.849 451 E CB -0.125 29.494 29.700 -0.134 0.000 0.774 451 E HN 0.919 nan 8.360 nan 0.000 0.506 452 G N -2.316 106.309 108.800 -0.293 0.000 2.427 452 G HA2 0.482 4.408 3.960 -0.056 0.000 0.306 452 G HA3 0.482 4.408 3.960 -0.056 0.000 0.306 452 G C -1.426 173.199 174.900 -0.459 0.000 1.280 452 G CA -0.516 44.382 45.100 -0.336 0.000 0.837 452 G HN 0.166 nan 8.290 nan 0.000 0.482 453 Y N 0.064 120.308 120.300 -0.094 0.000 2.387 453 Y HA 0.465 4.987 4.550 -0.046 0.000 0.330 453 Y C -1.336 174.494 175.900 -0.117 0.000 1.133 453 Y CA -1.902 56.125 58.100 -0.121 0.000 1.152 453 Y CB 2.420 40.812 38.460 -0.112 0.000 1.215 453 Y HN 0.284 nan 8.280 nan 0.000 0.466 454 P HA -0.018 nan 4.420 nan 0.000 0.245 454 P C -0.365 176.890 177.300 -0.075 0.000 1.206 454 P CA 0.616 63.751 63.100 0.059 0.000 0.781 454 P CB 0.281 32.072 31.700 0.151 0.000 0.994 455 V N -4.690 115.150 119.914 -0.122 0.000 3.074 455 V HA 0.516 4.602 4.120 -0.056 0.000 0.314 455 V C -0.401 175.632 176.094 -0.101 0.000 1.117 455 V CA -1.799 60.368 62.300 -0.222 0.000 1.014 455 V CB 0.948 32.553 31.823 -0.364 0.000 1.057 455 V HN -0.170 nan 8.190 nan 0.000 0.438 456 Y N 0.867 121.312 120.300 0.241 0.000 2.426 456 Y HA 0.393 4.903 4.550 -0.067 0.000 0.344 456 Y C 1.975 178.125 175.900 0.415 0.000 1.256 456 Y CA 0.707 59.009 58.100 0.337 0.000 1.451 456 Y CB 0.998 39.701 38.460 0.405 0.000 1.342 456 Y HN 0.878 nan 8.280 nan 0.000 0.600 457 T N -2.489 112.396 114.554 0.551 0.000 3.010 457 T HA 0.351 4.667 4.350 -0.056 0.000 0.257 457 T C 0.298 175.227 174.700 0.381 0.000 1.020 457 T CA -0.368 62.016 62.100 0.473 0.000 0.938 457 T CB 0.116 69.130 68.868 0.243 0.000 1.049 457 T HN 0.458 nan 8.240 nan 0.000 0.522 458 R N 0.798 121.431 120.500 0.222 0.000 2.637 458 R HA 0.500 4.807 4.340 -0.056 0.000 0.291 458 R C 0.912 177.114 176.300 -0.165 0.000 0.963 458 R CA -0.923 55.108 56.100 -0.115 0.000 0.901 458 R CB 1.528 31.460 30.300 -0.612 0.000 1.160 458 R HN -0.139 nan 8.270 nan 0.000 0.457 459 K N 1.942 122.224 120.400 -0.197 0.000 2.097 459 K HA -0.082 4.204 4.320 -0.056 0.000 0.205 459 K C 1.567 178.094 176.600 -0.121 0.000 1.050 459 K CA 1.304 57.494 56.287 -0.162 0.000 0.938 459 K CB 0.114 32.501 32.500 -0.188 0.000 0.718 459 K HN 0.440 nan 8.250 nan 0.000 0.442 460 V N 1.156 120.951 119.914 -0.198 0.000 2.490 460 V HA -0.235 3.851 4.120 -0.056 0.000 0.250 460 V C 1.848 177.919 176.094 -0.038 0.000 1.061 460 V CA 1.577 63.792 62.300 -0.142 0.000 1.064 460 V CB -0.490 31.228 31.823 -0.175 0.000 0.670 460 V HN 0.252 nan 8.190 nan 0.000 0.461 461 Y N 0.841 121.071 120.300 -0.115 0.000 2.200 461 Y HA -0.121 4.396 4.550 -0.055 0.000 0.290 461 Y C 2.815 178.459 175.900 -0.426 0.000 1.137 461 Y CA 1.580 59.495 58.100 -0.308 0.000 1.163 461 Y CB -1.690 36.554 38.460 -0.360 0.000 0.988 461 Y HN 0.260 nan 8.280 nan 0.000 0.518 462 T N -0.155 114.394 114.554 -0.009 0.000 2.788 462 T HA -0.146 4.170 4.350 -0.056 0.000 0.268 462 T C 1.356 176.129 174.700 0.121 0.000 1.044 462 T CA 1.574 63.756 62.100 0.136 0.000 1.139 462 T CB -0.277 68.762 68.868 0.284 0.000 0.867 462 T HN 0.260 nan 8.240 nan 0.000 0.454 463 D N 0.688 121.121 120.400 0.055 0.000 2.144 463 D HA -0.033 4.574 4.640 -0.056 0.000 0.200 463 D C 2.234 178.588 176.300 0.090 0.000 0.978 463 D CA 0.531 54.563 54.000 0.053 0.000 0.833 463 D CB -0.429 40.363 40.800 -0.012 0.000 0.961 463 D HN 0.188 nan 8.370 nan 0.000 0.470 464 V N 0.532 120.475 119.914 0.047 0.000 2.295 464 V HA -0.220 3.867 4.120 -0.056 0.000 0.246 464 V C 2.585 178.714 176.094 0.059 0.000 1.049 464 V CA 1.896 64.221 62.300 0.042 0.000 1.024 464 V CB -0.553 31.276 31.823 0.011 0.000 0.648 464 V HN 0.209 nan 8.190 nan 0.000 0.447 465 S N -1.241 114.479 115.700 0.034 0.000 2.370 465 S HA -0.285 4.151 4.470 -0.056 0.000 0.226 465 S C 2.009 176.714 174.600 0.175 0.000 1.033 465 S CA 2.042 60.309 58.200 0.112 0.000 1.011 465 S CB -0.520 62.800 63.200 0.200 0.000 0.852 465 S HN 0.648 nan 8.310 nan 0.000 0.457 466 Y N 1.665 122.018 120.300 0.089 0.000 2.128 466 Y HA -0.103 4.438 4.550 -0.014 0.000 0.284 466 Y C 2.039 177.975 175.900 0.059 0.000 1.154 466 Y CA 1.997 60.151 58.100 0.091 0.000 1.149 466 Y CB -0.246 38.258 38.460 0.073 0.000 0.976 466 Y HN 0.259 nan 8.280 nan 0.000 0.505 467 L N -0.786 120.593 121.223 0.259 0.000 2.056 467 L HA -0.214 4.093 4.340 -0.056 0.000 0.207 467 L C 2.784 179.686 176.870 0.052 0.000 1.078 467 L CA 1.080 56.002 54.840 0.136 0.000 0.749 467 L CB -1.016 41.114 42.059 0.118 0.000 0.901 467 L HN 0.309 nan 8.230 nan 0.000 0.433 468 A N -0.776 122.080 122.820 0.060 0.000 1.902 468 A HA -0.223 4.063 4.320 -0.056 0.000 0.217 468 A C 2.403 180.005 177.584 0.030 0.000 1.181 468 A CA 1.847 53.909 52.037 0.041 0.000 0.623 468 A CB -1.134 17.897 19.000 0.052 0.000 0.818 468 A HN 0.532 nan 8.150 nan 0.000 0.443 469 C N -1.102 118.214 119.300 0.027 0.000 2.446 469 C HA 0.085 4.512 4.460 -0.056 0.000 0.277 469 C C 3.319 178.305 174.990 -0.006 0.000 1.275 469 C CA 0.671 59.692 59.018 0.005 0.000 1.727 469 C CB -1.315 26.416 27.740 -0.016 0.000 2.010 469 C HN 0.705 nan 8.230 nan 0.000 0.486 470 A N 0.578 123.380 122.820 -0.029 0.000 1.908 470 A HA -0.213 4.073 4.320 -0.056 0.000 0.218 470 A C 2.185 179.788 177.584 0.030 0.000 1.181 470 A CA 1.652 53.719 52.037 0.051 0.000 0.627 470 A CB -0.469 18.424 19.000 -0.179 0.000 0.818 470 A HN 0.681 nan 8.150 nan 0.000 0.445 471 K N -0.223 120.168 120.400 -0.016 0.000 2.057 471 K HA -0.160 4.127 4.320 -0.056 0.000 0.207 471 K C 2.078 178.683 176.600 0.008 0.000 1.049 471 K CA 1.726 58.004 56.287 -0.015 0.000 0.931 471 K CB -0.210 32.282 32.500 -0.012 0.000 0.714 471 K HN 0.454 nan 8.250 nan 0.000 0.440 472 K N 0.831 121.241 120.400 0.017 0.000 2.097 472 K HA -0.098 4.188 4.320 -0.056 0.000 0.206 472 K C 2.156 178.767 176.600 0.018 0.000 1.049 472 K CA 1.083 57.382 56.287 0.019 0.000 0.933 472 K CB -0.116 32.398 32.500 0.023 0.000 0.717 472 K HN 0.081 nan 8.250 nan 0.000 0.442 473 L N 0.618 121.857 121.223 0.026 0.000 2.027 473 L HA -0.170 4.136 4.340 -0.056 0.000 0.206 473 L C 2.269 179.151 176.870 0.020 0.000 1.074 473 L CA 1.059 55.905 54.840 0.010 0.000 0.745 473 L CB -0.415 41.635 42.059 -0.015 0.000 0.898 473 L HN 0.163 nan 8.230 nan 0.000 0.433 474 L N -0.242 121.011 121.223 0.051 0.000 2.275 474 L HA -0.139 4.167 4.340 -0.056 0.000 0.215 474 L C 2.670 179.553 176.870 0.022 0.000 1.119 474 L CA 0.760 55.620 54.840 0.034 0.000 0.790 474 L CB -0.536 41.525 42.059 0.004 0.000 0.919 474 L HN 0.230 nan 8.230 nan 0.000 0.443 475 A N -0.292 122.539 122.820 0.017 0.000 2.119 475 A HA 0.009 4.295 4.320 -0.056 0.000 0.217 475 A C 1.226 178.822 177.584 0.019 0.000 1.153 475 A CA 1.063 53.109 52.037 0.016 0.000 0.692 475 A CB -0.300 18.707 19.000 0.011 0.000 0.799 475 A HN 0.254 nan 8.150 nan 0.000 0.458 476 V N -4.097 115.828 119.914 0.019 0.000 2.446 476 V HA 0.340 4.426 4.120 -0.056 0.000 0.257 476 V C -2.316 173.795 176.094 0.028 0.000 1.036 476 V CA -1.440 60.871 62.300 0.017 0.000 1.196 476 V CB 0.669 32.495 31.823 0.005 0.000 1.446 476 V HN 0.047 nan 8.190 nan 0.000 0.558 477 P HA -0.126 nan 4.420 nan 0.000 0.218 477 P C 1.529 178.870 177.300 0.068 0.000 1.148 477 P CA 1.711 64.860 63.100 0.082 0.000 0.822 477 P CB 0.037 31.813 31.700 0.126 0.000 0.784 478 N N -0.315 118.408 118.700 0.038 0.000 2.396 478 N HA -0.091 4.616 4.740 -0.056 0.000 0.180 478 N C 1.356 176.872 175.510 0.010 0.000 1.028 478 N CA 1.160 54.221 53.050 0.018 0.000 0.893 478 N CB -0.962 37.527 38.487 0.003 0.000 0.967 478 N HN 0.267 nan 8.380 nan 0.000 0.440 479 L N -0.738 120.489 121.223 0.008 0.000 2.672 479 L HA 0.453 4.759 4.340 -0.056 0.000 0.236 479 L C 0.337 177.202 176.870 -0.009 0.000 1.092 479 L CA 0.135 54.967 54.840 -0.014 0.000 0.887 479 L CB 0.528 42.571 42.059 -0.027 0.000 1.168 479 L HN -0.046 nan 8.230 nan 0.000 0.502 480 I N -1.148 119.433 120.570 0.019 0.000 2.656 480 I HA 0.196 4.332 4.170 -0.056 0.000 0.292 480 I C -1.567 174.605 176.117 0.092 0.000 1.144 480 I CA -0.736 60.579 61.300 0.025 0.000 1.038 480 I CB 2.898 40.887 38.000 -0.019 0.000 1.244 480 I HN -0.167 nan 8.210 nan 0.000 0.420 481 Y N 8.809 129.091 120.300 -0.030 0.000 2.491 481 Y HA 0.514 5.033 4.550 -0.051 0.000 0.334 481 Y C -2.608 173.231 175.900 -0.100 0.000 0.969 481 Y CA -2.946 55.147 58.100 -0.012 0.000 1.241 481 Y CB 0.935 39.457 38.460 0.104 0.000 1.105 481 Y HN 0.242 nan 8.280 nan 0.000 0.503 482 P HA 0.251 nan 4.420 nan 0.000 0.279 482 P C -1.522 175.164 177.300 -1.022 0.000 1.239 482 P CA -0.275 62.360 63.100 -0.776 0.000 0.789 482 P CB 0.986 32.146 31.700 -0.899 0.000 0.933 483 Q N 2.076 121.360 119.800 -0.859 0.000 2.394 483 Q HA 0.397 4.704 4.340 -0.056 0.000 0.261 483 Q C -1.119 174.628 176.000 -0.421 0.000 1.023 483 Q CA -0.227 55.247 55.803 -0.548 0.000 0.720 483 Q CB 0.899 29.466 28.738 -0.285 0.000 1.241 483 Q HN 0.411 nan 8.270 nan 0.000 0.483 484 F N 1.650 121.585 119.950 -0.025 0.000 2.377 484 F HA 0.413 4.901 4.527 -0.065 0.000 0.360 484 F C 0.597 176.535 175.800 0.229 0.000 1.147 484 F CA -0.785 57.295 58.000 0.134 0.000 1.170 484 F CB 0.873 39.971 39.000 0.165 0.000 1.339 484 F HN 0.483 nan 8.300 nan 0.000 0.552 485 A N 3.359 126.363 122.820 0.307 0.000 2.391 485 A HA 0.589 4.876 4.320 -0.056 0.000 0.316 485 A C 0.114 177.753 177.584 0.090 0.000 1.381 485 A CA -0.112 52.002 52.037 0.128 0.000 0.998 485 A CB 0.380 19.406 19.000 0.044 0.000 1.147 485 A HN 0.612 nan 8.150 nan 0.000 0.545 486 T N 1.105 115.631 114.554 -0.047 0.000 2.886 486 T HA 0.476 4.792 4.350 -0.056 0.000 0.330 486 T C -0.510 174.003 174.700 -0.312 0.000 1.488 486 T CA -0.439 61.548 62.100 -0.188 0.000 1.054 486 T CB 0.770 69.503 68.868 -0.225 0.000 1.348 486 T HN 0.651 nan 8.240 nan 0.000 0.489 487 H N 1.333 120.379 119.070 -0.039 0.000 2.592 487 H HA 0.408 4.915 4.556 -0.081 0.000 0.279 487 H C 0.459 175.612 175.328 -0.292 0.000 1.089 487 H CA -0.490 55.533 56.048 -0.042 0.000 1.150 487 H CB 0.319 30.103 29.762 0.037 0.000 1.575 487 H HN 0.267 nan 8.280 nan 0.000 0.547 488 N N 1.315 119.748 118.700 -0.446 0.000 2.419 488 N HA 0.153 4.859 4.740 -0.056 0.000 0.264 488 N C 1.022 175.965 175.510 -0.944 0.000 1.031 488 N CA 0.208 52.578 53.050 -1.134 0.000 0.951 488 N CB 1.359 39.364 38.487 -0.805 0.000 1.101 488 N HN 0.293 nan 8.380 nan 0.000 0.488 489 A N 3.939 126.092 122.820 -1.111 0.000 1.933 489 A HA -0.190 4.096 4.320 -0.056 0.000 0.218 489 A C 1.980 179.362 177.584 -0.337 0.000 1.175 489 A CA 1.191 52.940 52.037 -0.479 0.000 0.628 489 A CB -0.814 18.101 19.000 -0.142 0.000 0.814 489 A HN 0.915 nan 8.150 nan 0.000 0.444 490 H N 0.091 118.942 119.070 -0.364 0.000 2.357 490 H HA -0.087 4.431 4.556 -0.064 0.000 0.301 490 H C 1.928 177.132 175.328 -0.207 0.000 1.082 490 H CA 2.006 57.932 56.048 -0.203 0.000 1.342 490 H CB -0.236 29.461 29.762 -0.109 0.000 1.389 490 H HN 0.422 nan 8.280 nan 0.000 0.511 491 T N 2.246 116.672 114.554 -0.212 0.000 2.708 491 T HA -0.145 4.171 4.350 -0.056 0.000 0.266 491 T C 2.302 176.867 174.700 -0.224 0.000 1.037 491 T CA 1.186 63.153 62.100 -0.221 0.000 1.146 491 T CB -0.531 68.134 68.868 -0.339 0.000 0.865 491 T HN 0.264 nan 8.240 nan 0.000 0.435 492 L N 0.781 121.838 121.223 -0.277 0.000 1.970 492 L HA -0.167 4.140 4.340 -0.056 0.000 0.212 492 L C 2.822 179.586 176.870 -0.177 0.000 1.071 492 L CA 1.835 56.505 54.840 -0.284 0.000 0.751 492 L CB -0.660 41.041 42.059 -0.596 0.000 0.889 492 L HN 0.305 nan 8.230 nan 0.000 0.432 493 A N -0.347 122.316 122.820 -0.261 0.000 1.908 493 A HA -0.225 4.062 4.320 -0.056 0.000 0.218 493 A C 2.398 179.919 177.584 -0.106 0.000 1.181 493 A CA 1.940 53.873 52.037 -0.174 0.000 0.627 493 A CB -0.986 17.880 19.000 -0.223 0.000 0.818 493 A HN 0.638 nan 8.150 nan 0.000 0.445 494 A N -0.438 122.216 122.820 -0.276 0.000 1.873 494 A HA -0.026 4.260 4.320 -0.056 0.000 0.215 494 A C 1.980 179.477 177.584 -0.144 0.000 1.186 494 A CA 1.690 53.584 52.037 -0.239 0.000 0.616 494 A CB -0.556 18.238 19.000 -0.343 0.000 0.823 494 A HN 0.388 nan 8.150 nan 0.000 0.442 495 I N -1.554 118.922 120.570 -0.157 0.000 2.226 495 I HA -0.226 3.910 4.170 -0.056 0.000 0.245 495 I C 2.292 178.301 176.117 -0.179 0.000 1.100 495 I CA 1.331 62.444 61.300 -0.310 0.000 1.374 495 I CB -0.939 36.749 38.000 -0.520 0.000 1.057 495 I HN 0.548 nan 8.210 nan 0.000 0.413 496 Y N 1.283 121.582 120.300 -0.002 0.000 2.114 496 Y HA -0.350 4.165 4.550 -0.059 0.000 0.282 496 Y C 2.509 178.415 175.900 0.010 0.000 1.165 496 Y CA 1.880 60.047 58.100 0.112 0.000 1.148 496 Y CB -0.071 38.478 38.460 0.148 0.000 0.972 496 Y HN 0.223 nan 8.280 nan 0.000 0.504 497 Q N 0.068 119.846 119.800 -0.036 0.000 2.096 497 Q HA -0.090 4.216 4.340 -0.056 0.000 0.197 497 Q C 2.477 178.397 176.000 -0.134 0.000 0.964 497 Q CA 1.410 57.147 55.803 -0.110 0.000 0.838 497 Q CB -0.487 28.247 28.738 -0.008 0.000 0.906 497 Q HN 0.564 nan 8.270 nan 0.000 0.444 498 L N 0.526 121.667 121.223 -0.138 0.000 2.127 498 L HA -0.143 4.164 4.340 -0.056 0.000 0.211 498 L C 2.293 179.070 176.870 -0.156 0.000 1.089 498 L CA 1.041 55.795 54.840 -0.142 0.000 0.757 498 L CB -0.595 41.361 42.059 -0.172 0.000 0.899 498 L HN 0.112 nan 8.230 nan 0.000 0.434 499 A N -0.250 122.440 122.820 -0.216 0.000 2.172 499 A HA 0.255 4.541 4.320 -0.056 0.000 0.216 499 A C 1.372 178.917 177.584 -0.064 0.000 1.154 499 A CA 0.931 52.869 52.037 -0.165 0.000 0.701 499 A CB -0.677 18.193 19.000 -0.217 0.000 0.789 499 A HN 0.525 nan 8.150 nan 0.000 0.465 500 G N -1.271 107.470 108.800 -0.098 0.000 2.725 500 G HA2 -0.166 3.760 3.960 -0.056 0.000 0.220 500 G HA3 -0.166 3.760 3.960 -0.056 0.000 0.220 500 G C -0.459 174.410 174.900 -0.051 0.000 1.357 500 G CA -0.193 44.870 45.100 -0.062 0.000 0.866 500 G HN 0.711 nan 8.290 nan 0.000 0.548 501 Q N 0.171 119.960 119.800 -0.018 0.000 2.382 501 Q HA 0.523 4.829 4.340 -0.056 0.000 0.229 501 Q C 0.732 176.766 176.000 0.055 0.000 1.006 501 Q CA 0.184 55.991 55.803 0.007 0.000 0.916 501 Q CB 0.340 29.085 28.738 0.011 0.000 1.235 501 Q HN 0.848 nan 8.270 nan 0.000 0.512 502 N N -0.711 118.036 118.700 0.079 0.000 2.780 502 N HA -0.247 4.459 4.740 -0.056 0.000 0.247 502 N C -1.279 174.330 175.510 0.164 0.000 1.076 502 N CA 0.085 53.204 53.050 0.114 0.000 0.688 502 N CB -1.645 36.899 38.487 0.095 0.000 0.957 502 N HN 0.536 nan 8.380 nan 0.000 0.551 503 Y N 2.018 122.331 120.300 0.023 0.000 2.805 503 Y HA 0.160 4.676 4.550 -0.056 0.000 0.337 503 Y C 0.284 176.202 175.900 0.029 0.000 1.252 503 Y CA 0.150 58.219 58.100 -0.052 0.000 1.515 503 Y CB 0.313 38.723 38.460 -0.083 0.000 1.305 503 Y HN 0.214 nan 8.280 nan 0.000 0.600 504 Y N 4.333 124.074 120.300 -0.932 0.000 2.512 504 Y HA 0.511 5.029 4.550 -0.053 0.000 0.348 504 Y C -2.428 172.739 175.900 -1.223 0.000 0.990 504 Y CA -3.271 54.366 58.100 -0.771 0.000 1.033 504 Y CB 1.073 39.301 38.460 -0.387 0.000 1.259 504 Y HN 0.329 nan 8.280 nan 0.000 0.461 505 P HA -0.170 nan 4.420 nan 0.000 0.217 505 P C 1.438 178.553 177.300 -0.308 0.000 1.158 505 P CA 2.916 65.850 63.100 -0.276 0.000 0.887 505 P CB -0.010 31.647 31.700 -0.072 0.000 0.792 506 G N -0.935 107.683 108.800 -0.303 0.000 2.956 506 G HA2 -0.163 3.764 3.960 -0.056 0.000 0.207 506 G HA3 -0.163 3.764 3.960 -0.056 0.000 0.207 506 G C 1.422 176.201 174.900 -0.202 0.000 1.162 506 G CA -0.057 44.778 45.100 -0.443 0.000 0.796 506 G HN 0.311 nan 8.290 nan 0.000 0.527 507 Q N -0.452 118.965 119.800 -0.637 0.000 2.033 507 Q HA 0.092 4.398 4.340 -0.056 0.000 0.196 507 Q C 0.484 176.475 176.000 -0.015 0.000 0.970 507 Q CA 0.837 56.241 55.803 -0.665 0.000 0.828 507 Q CB 0.051 28.016 28.738 -1.288 0.000 0.895 507 Q HN 0.605 nan 8.270 nan 0.000 0.440 508 Y N -1.979 118.270 120.300 -0.086 0.000 2.779 508 Y HA 0.427 4.944 4.550 -0.055 0.000 0.340 508 Y C -1.910 173.893 175.900 -0.161 0.000 1.252 508 Y CA -1.247 56.673 58.100 -0.301 0.000 1.072 508 Y CB 0.625 38.953 38.460 -0.220 0.000 1.343 508 Y HN 0.116 nan 8.280 nan 0.000 0.450 509 E N 1.058 121.095 120.200 -0.271 0.000 2.429 509 E HA 0.577 4.893 4.350 -0.056 0.000 0.276 509 E C -1.949 174.598 176.600 -0.087 0.000 0.953 509 E CA -0.968 55.320 56.400 -0.187 0.000 0.787 509 E CB 2.669 32.361 29.700 -0.012 0.000 1.307 509 E HN 0.488 nan 8.360 nan 0.000 0.458 510 F N 0.472 120.511 119.950 0.148 0.000 2.380 510 F HA 0.378 4.868 4.527 -0.062 0.000 0.321 510 F C 0.749 176.473 175.800 -0.127 0.000 1.103 510 F CA -0.328 57.736 58.000 0.106 0.000 1.067 510 F CB 1.526 40.613 39.000 0.145 0.000 1.265 510 F HN 0.303 nan 8.300 nan 0.000 0.517 511 Q N 0.820 120.644 119.800 0.040 0.000 2.495 511 Q HA 0.676 4.982 4.340 -0.056 0.000 0.287 511 Q C -1.441 174.413 176.000 -0.244 0.000 1.078 511 Q CA -0.993 54.740 55.803 -0.116 0.000 0.793 511 Q CB 2.873 31.592 28.738 -0.031 0.000 1.459 511 Q HN 0.885 nan 8.270 nan 0.000 0.422 512 C N -1.382 117.798 119.300 -0.200 0.000 3.311 512 C HA 0.667 5.094 4.460 -0.056 0.000 0.325 512 C C -1.225 173.843 174.990 0.131 0.000 1.352 512 C CA -1.050 57.872 59.018 -0.160 0.000 1.308 512 C CB 0.172 27.836 27.740 -0.127 0.000 1.619 512 C HN 0.868 nan 8.230 nan 0.000 0.469 513 L N 1.983 123.473 121.223 0.445 0.000 2.326 513 L HA 0.345 4.652 4.340 -0.056 0.000 0.278 513 L C 0.618 177.651 176.870 0.272 0.000 1.092 513 L CA -0.120 54.941 54.840 0.369 0.000 0.810 513 L CB 0.367 42.606 42.059 0.300 0.000 1.153 513 L HN 0.884 nan 8.230 nan 0.000 0.439 514 H N 2.279 121.446 119.070 0.162 0.000 3.094 514 H HA 0.194 4.717 4.556 -0.056 0.000 0.320 514 H C 1.020 176.396 175.328 0.080 0.000 1.000 514 H CA 0.990 57.093 56.048 0.091 0.000 1.413 514 H CB 0.591 30.414 29.762 0.102 0.000 1.405 514 H HN 0.740 nan 8.280 nan 0.000 0.586 515 G N 3.508 112.017 108.800 -0.485 0.000 2.268 515 G HA2 -0.312 3.615 3.960 -0.056 0.000 0.240 515 G HA3 -0.312 3.615 3.960 -0.056 0.000 0.240 515 G C 1.063 175.867 174.900 -0.160 0.000 1.010 515 G CA 0.524 45.382 45.100 -0.404 0.000 0.618 515 G HN 0.600 nan 8.290 nan 0.000 0.516 516 M N -0.176 119.379 119.600 -0.076 0.000 2.653 516 M HA 0.271 4.718 4.480 -0.056 0.000 0.259 516 M C 2.381 178.736 176.300 0.093 0.000 1.244 516 M CA 1.446 56.702 55.300 -0.073 0.000 1.163 516 M CB 0.644 33.068 32.600 -0.293 0.000 1.309 516 M HN 0.274 nan 8.290 nan 0.000 0.509 517 G N -0.525 108.422 108.800 0.245 0.000 2.762 517 G HA2 -0.023 3.904 3.960 -0.056 0.000 0.209 517 G HA3 -0.023 3.904 3.960 -0.056 0.000 0.209 517 G C 1.024 176.121 174.900 0.328 0.000 1.134 517 G CA 0.057 45.409 45.100 0.421 0.000 0.781 517 G HN 0.274 nan 8.290 nan 0.000 0.528 518 E N 1.244 121.534 120.200 0.149 0.000 2.070 518 E HA -0.102 4.214 4.350 -0.056 0.000 0.197 518 E C -0.178 176.500 176.600 0.130 0.000 1.004 518 E CA 1.722 58.168 56.400 0.077 0.000 0.805 518 E CB -0.703 28.942 29.700 -0.092 0.000 0.744 518 E HN 0.344 nan 8.360 nan 0.000 0.451 519 P HA -0.146 nan 4.420 nan 0.000 0.217 519 P C 1.351 178.667 177.300 0.028 0.000 1.150 519 P CA 0.766 63.892 63.100 0.044 0.000 0.832 519 P CB 0.092 31.800 31.700 0.014 0.000 0.787 520 L N -1.637 119.595 121.223 0.014 0.000 2.005 520 L HA -0.106 4.200 4.340 -0.056 0.000 0.207 520 L C 2.095 178.836 176.870 -0.216 0.000 1.072 520 L CA 1.908 56.658 54.840 -0.149 0.000 0.744 520 L CB -1.462 40.436 42.059 -0.268 0.000 0.895 520 L HN -0.074 nan 8.230 nan 0.000 0.433 521 Y N -0.195 120.140 120.300 0.059 0.000 2.516 521 Y HA -0.046 4.464 4.550 -0.066 0.000 0.291 521 Y C 2.389 178.390 175.900 0.167 0.000 1.131 521 Y CA 0.595 58.746 58.100 0.085 0.000 1.281 521 Y CB -0.166 38.431 38.460 0.228 0.000 1.013 521 Y HN 0.244 nan 8.280 nan 0.000 0.554 522 E N 0.464 120.879 120.200 0.358 0.000 2.209 522 E HA -0.238 4.078 4.350 -0.056 0.000 0.196 522 E C 1.456 178.110 176.600 0.089 0.000 0.993 522 E CA 1.246 57.812 56.400 0.275 0.000 0.819 522 E CB -0.174 29.634 29.700 0.180 0.000 0.745 522 E HN 0.691 nan 8.360 nan 0.000 0.477 523 Q N -0.339 119.460 119.800 -0.000 0.000 2.424 523 Q HA 0.034 4.340 4.340 -0.056 0.000 0.204 523 Q C 1.842 177.768 176.000 -0.123 0.000 0.933 523 Q CA 0.343 56.102 55.803 -0.074 0.000 0.929 523 Q CB 0.674 29.339 28.738 -0.122 0.000 1.037 523 Q HN 0.078 nan 8.270 nan 0.000 0.511 524 V N -0.598 119.242 119.914 -0.122 0.000 2.854 524 V HA 0.025 4.112 4.120 -0.056 0.000 0.236 524 V C 0.888 176.914 176.094 -0.114 0.000 1.157 524 V CA 0.686 62.893 62.300 -0.154 0.000 1.187 524 V CB 0.828 32.537 31.823 -0.191 0.000 0.949 524 V HN 0.109 nan 8.190 nan 0.000 0.488 525 T N 1.261 115.717 114.554 -0.163 0.000 2.884 525 T HA 0.556 4.873 4.350 -0.056 0.000 0.298 525 T C 0.232 174.816 174.700 -0.195 0.000 0.998 525 T CA 0.893 62.812 62.100 -0.302 0.000 1.124 525 T CB 0.741 69.101 68.868 -0.847 0.000 0.931 525 T HN 0.930 nan 8.240 nan 0.000 0.531 526 G N 0.289 109.009 108.800 -0.133 0.000 2.408 526 G HA2 0.383 4.310 3.960 -0.056 0.000 0.682 526 G HA3 0.383 4.310 3.960 -0.056 0.000 0.682 526 G C -0.607 174.274 174.900 -0.032 0.000 1.303 526 G CA -0.511 44.556 45.100 -0.055 0.000 0.966 526 G HN 0.839 nan 8.290 nan 0.000 0.560 527 K N -0.558 119.838 120.400 -0.007 0.000 2.326 527 K HA 0.688 4.974 4.320 -0.056 0.000 0.275 527 K C 1.672 178.271 176.600 -0.001 0.000 1.018 527 K CA 0.479 56.768 56.287 0.003 0.000 0.962 527 K CB 1.086 33.594 32.500 0.013 0.000 0.953 527 K HN 1.641 nan 8.250 nan 0.000 0.475 528 V N 1.547 121.464 119.914 0.006 0.000 2.594 528 V HA -0.212 3.874 4.120 -0.056 0.000 0.253 528 V C 2.834 178.932 176.094 0.007 0.000 1.069 528 V CA 2.330 64.634 62.300 0.006 0.000 1.082 528 V CB -0.807 31.028 31.823 0.021 0.000 0.680 528 V HN 0.966 nan 8.190 nan 0.000 0.469 529 A N -0.234 122.592 122.820 0.011 0.000 2.019 529 A HA -0.189 4.097 4.320 -0.056 0.000 0.219 529 A C 1.739 179.328 177.584 0.008 0.000 1.164 529 A CA 1.725 53.769 52.037 0.011 0.000 0.644 529 A CB -0.349 18.660 19.000 0.015 0.000 0.805 529 A HN 0.553 nan 8.150 nan 0.000 0.449 530 D N -1.329 119.075 120.400 0.007 0.000 2.328 530 D HA 0.289 4.896 4.640 -0.056 0.000 0.221 530 D C 1.226 177.525 176.300 -0.002 0.000 1.072 530 D CA 0.959 54.963 54.000 0.006 0.000 0.850 530 D CB 0.145 40.952 40.800 0.012 0.000 0.922 530 D HN 0.567 nan 8.370 nan 0.000 0.516 531 G N 0.912 109.707 108.800 -0.008 0.000 2.132 531 G HA2 -0.245 3.681 3.960 -0.056 0.000 0.234 531 G HA3 -0.245 3.681 3.960 -0.056 0.000 0.234 531 G C 0.474 175.352 174.900 -0.037 0.000 0.989 531 G CA -0.087 45.002 45.100 -0.019 0.000 0.676 531 G HN 0.112 nan 8.290 nan 0.000 0.522 532 K N -0.477 119.902 120.400 -0.036 0.000 2.419 532 K HA 0.726 5.012 4.320 -0.056 0.000 0.246 532 K C 1.521 178.079 176.600 -0.070 0.000 1.037 532 K CA -0.904 55.347 56.287 -0.060 0.000 0.982 532 K CB 0.291 32.761 32.500 -0.050 0.000 1.283 532 K HN 0.100 nan 8.250 nan 0.000 0.500 533 L N 0.294 121.457 121.223 -0.100 0.000 2.590 533 L HA 0.152 4.459 4.340 -0.056 0.000 0.227 533 L C 0.471 177.323 176.870 -0.029 0.000 1.099 533 L CA 0.090 54.876 54.840 -0.091 0.000 0.872 533 L CB -0.176 41.741 42.059 -0.236 0.000 1.088 533 L HN 0.762 nan 8.230 nan 0.000 0.479 534 N N 1.752 120.418 118.700 -0.056 0.000 2.738 534 N HA -0.164 4.543 4.740 -0.056 0.000 0.249 534 N C -0.666 174.748 175.510 -0.159 0.000 1.047 534 N CA 0.029 53.039 53.050 -0.066 0.000 0.707 534 N CB -0.061 38.416 38.487 -0.016 0.000 0.937 534 N HN 0.216 nan 8.380 nan 0.000 0.545 535 R N 0.496 120.906 120.500 -0.151 0.000 2.534 535 R HA 0.483 4.789 4.340 -0.056 0.000 0.301 535 R C -2.541 173.702 176.300 -0.095 0.000 0.961 535 R CA -1.567 54.388 56.100 -0.242 0.000 0.871 535 R CB 1.513 31.779 30.300 -0.056 0.000 1.170 535 R HN 0.111 nan 8.270 nan 0.000 0.446 536 P HA 0.142 nan 4.420 nan 0.000 0.275 536 P C -0.351 176.931 177.300 -0.031 0.000 1.228 536 P CA -0.465 62.586 63.100 -0.082 0.000 0.786 536 P CB 0.790 32.485 31.700 -0.009 0.000 0.927 537 C N 4.116 123.331 119.300 -0.142 0.000 2.482 537 C HA 0.537 4.963 4.460 -0.056 0.000 0.317 537 C C -0.073 174.881 174.990 -0.060 0.000 1.197 537 C CA -0.681 58.252 59.018 -0.141 0.000 1.432 537 C CB 0.391 27.911 27.740 -0.366 0.000 2.062 537 C HN 0.644 nan 8.230 nan 0.000 0.471 538 R N 5.543 126.003 120.500 -0.067 0.000 2.229 538 R HA 0.611 4.917 4.340 -0.056 0.000 0.328 538 R C -0.758 175.468 176.300 -0.123 0.000 1.009 538 R CA -0.425 55.633 56.100 -0.070 0.000 0.864 538 R CB 0.537 30.829 30.300 -0.013 0.000 1.085 538 R HN 0.818 nan 8.270 nan 0.000 0.453 539 I N 5.052 125.459 120.570 -0.272 0.000 2.371 539 I HA 0.074 4.211 4.170 -0.056 0.000 0.290 539 I C -0.338 175.704 176.117 -0.125 0.000 1.028 539 I CA -0.635 60.504 61.300 -0.267 0.000 1.345 539 I CB 0.687 38.334 38.000 -0.588 0.000 1.407 539 I HN 0.579 nan 8.210 nan 0.000 0.501 540 Y N 6.955 127.216 120.300 -0.066 0.000 2.436 540 Y HA 0.490 5.013 4.550 -0.045 0.000 0.343 540 Y C 0.036 175.980 175.900 0.073 0.000 1.008 540 Y CA -0.635 57.465 58.100 0.000 0.000 1.241 540 Y CB 0.675 39.158 38.460 0.038 0.000 1.153 540 Y HN 0.610 nan 8.280 nan 0.000 0.521 541 A N 9.171 131.802 122.820 -0.314 0.000 2.328 541 A HA 0.539 4.825 4.320 -0.056 0.000 0.318 541 A C -2.897 174.589 177.584 -0.163 0.000 1.347 541 A CA -1.971 49.996 52.037 -0.115 0.000 0.842 541 A CB 0.215 19.216 19.000 0.003 0.000 1.148 541 A HN 0.601 nan 8.150 nan 0.000 0.499 542 P HA 0.265 nan 4.420 nan 0.000 0.267 542 P C -0.572 176.758 177.300 0.050 0.000 1.205 542 P CA 0.177 63.278 63.100 0.003 0.000 0.765 542 P CB 1.083 32.857 31.700 0.124 0.000 0.828 543 V N 3.538 123.482 119.914 0.050 0.000 2.540 543 V HA 0.918 5.004 4.120 -0.056 0.000 0.302 543 V C 0.526 176.635 176.094 0.025 0.000 1.035 543 V CA -0.073 62.247 62.300 0.033 0.000 0.873 543 V CB 1.440 33.268 31.823 0.008 0.000 0.992 543 V HN 0.899 nan 8.190 nan 0.000 0.428 544 G N 2.143 110.955 108.800 0.020 0.000 2.321 544 G HA2 0.423 4.349 3.960 -0.056 0.000 0.298 544 G HA3 0.423 4.349 3.960 -0.056 0.000 0.298 544 G C -0.437 174.481 174.900 0.030 0.000 1.385 544 G CA -0.182 44.923 45.100 0.008 0.000 0.856 544 G HN 0.977 nan 8.290 nan 0.000 0.584 545 T N -1.592 112.969 114.554 0.012 0.000 2.905 545 T HA 0.160 4.477 4.350 -0.056 0.000 0.299 545 T C 1.604 176.324 174.700 0.033 0.000 1.024 545 T CA 1.301 63.420 62.100 0.032 0.000 1.151 545 T CB 0.482 69.331 68.868 -0.031 0.000 0.987 545 T HN 1.389 nan 8.240 nan 0.000 0.535 546 H N 1.230 120.306 119.070 0.009 0.000 2.457 546 H HA -0.082 4.439 4.556 -0.057 0.000 0.297 546 H C 1.670 177.011 175.328 0.022 0.000 1.092 546 H CA 1.569 57.629 56.048 0.021 0.000 1.309 546 H CB -0.264 29.509 29.762 0.019 0.000 1.382 546 H HN 0.722 nan 8.280 nan 0.000 0.535 547 E N 0.880 120.744 120.200 -0.559 0.000 2.038 547 E HA -0.120 4.196 4.350 -0.056 0.000 0.195 547 E C 1.982 178.504 176.600 -0.131 0.000 1.000 547 E CA 1.947 58.130 56.400 -0.362 0.000 0.803 547 E CB -0.406 29.098 29.700 -0.328 0.000 0.750 547 E HN 0.533 nan 8.360 nan 0.000 0.448 548 T N 0.581 115.084 114.554 -0.084 0.000 3.320 548 T HA -0.041 4.275 4.350 -0.056 0.000 0.262 548 T C 1.745 176.458 174.700 0.022 0.000 1.187 548 T CA 0.915 63.004 62.100 -0.018 0.000 1.038 548 T CB -0.707 68.158 68.868 -0.006 0.000 0.939 548 T HN 0.231 nan 8.240 nan 0.000 0.550 549 L N 0.187 121.422 121.223 0.020 0.000 2.465 549 L HA 0.467 4.773 4.340 -0.056 0.000 0.224 549 L C 3.119 180.018 176.870 0.049 0.000 1.145 549 L CA 1.511 56.384 54.840 0.055 0.000 0.834 549 L CB -2.237 39.865 42.059 0.071 0.000 0.944 549 L HN 0.588 nan 8.230 nan 0.000 0.451 550 L N -1.104 120.138 121.223 0.032 0.000 2.197 550 L HA 0.002 4.309 4.340 -0.056 0.000 0.215 550 L C 3.023 179.922 176.870 0.048 0.000 1.095 550 L CA 2.955 57.815 54.840 0.033 0.000 0.764 550 L CB -2.049 40.025 42.059 0.024 0.000 0.897 550 L HN 0.896 nan 8.230 nan 0.000 0.436 551 A N -1.539 121.319 122.820 0.062 0.000 1.908 551 A HA -0.091 4.195 4.320 -0.056 0.000 0.218 551 A C 2.558 180.183 177.584 0.068 0.000 1.181 551 A CA 3.031 55.114 52.037 0.076 0.000 0.627 551 A CB -1.332 17.728 19.000 0.101 0.000 0.818 551 A HN 1.609 nan 8.150 nan 0.000 0.445 552 Y N -1.415 118.926 120.300 0.069 0.000 2.081 552 Y HA 0.006 4.522 4.550 -0.056 0.000 0.280 552 Y C 3.196 179.117 175.900 0.036 0.000 1.163 552 Y CA 3.092 61.227 58.100 0.058 0.000 1.135 552 Y CB -1.390 37.108 38.460 0.064 0.000 0.970 552 Y HN 0.704 nan 8.280 nan 0.000 0.498 553 L N 0.963 122.206 121.223 0.034 0.000 2.043 553 L HA -0.004 4.302 4.340 -0.056 0.000 0.212 553 L C 3.041 179.926 176.870 0.025 0.000 1.075 553 L CA 3.103 57.958 54.840 0.024 0.000 0.752 553 L CB -1.931 40.143 42.059 0.025 0.000 0.891 553 L HN 1.151 nan 8.230 nan 0.000 0.432 554 V N -0.877 119.057 119.914 0.035 0.000 2.720 554 V HA 0.318 4.404 4.120 -0.056 0.000 0.256 554 V C 1.632 177.744 176.094 0.030 0.000 1.082 554 V CA 3.381 65.704 62.300 0.040 0.000 1.101 554 V CB -1.302 30.554 31.823 0.055 0.000 0.693 554 V HN 1.267 nan 8.190 nan 0.000 0.479 562 A N 1.430 124.246 122.820 -0.006 0.000 1.908 562 A HA -0.047 4.240 4.320 -0.056 0.000 0.218 562 A C 1.887 179.437 177.584 -0.057 0.000 1.181 562 A CA 2.346 54.339 52.037 -0.074 0.000 0.627 562 A CB -0.604 18.409 19.000 0.022 0.000 0.818 562 A HN 0.367 nan 8.150 nan 0.000 0.445 563 N N -0.285 118.403 118.700 -0.020 0.000 2.515 563 N HA -0.051 4.656 4.740 -0.056 0.000 0.185 563 N C 0.939 176.424 175.510 -0.041 0.000 1.109 563 N CA 1.488 54.517 53.050 -0.035 0.000 0.903 563 N CB -0.219 38.240 38.487 -0.046 0.000 0.969 563 N HN 0.691 nan 8.380 nan 0.000 0.450 564 T N -4.162 110.366 114.554 -0.042 0.000 3.182 564 T HA 0.215 4.532 4.350 -0.056 0.000 0.277 564 T C 1.532 176.212 174.700 -0.033 0.000 1.013 564 T CA -0.282 61.791 62.100 -0.044 0.000 0.900 564 T CB 0.426 69.262 68.868 -0.053 0.000 1.098 564 T HN -0.092 nan 8.240 nan 0.000 0.543 565 S N 1.348 117.029 115.700 -0.032 0.000 2.404 565 S HA -0.221 4.216 4.470 -0.056 0.000 0.230 565 S C 1.437 176.032 174.600 -0.009 0.000 1.046 565 S CA 1.734 59.912 58.200 -0.036 0.000 1.135 565 S CB -0.661 62.511 63.200 -0.046 0.000 1.056 565 S HN 0.574 nan 8.310 nan 0.000 0.426 566 F N 2.327 122.226 119.950 -0.084 0.000 2.146 566 F HA -0.060 4.412 4.527 -0.092 0.000 0.298 566 F C 2.190 177.944 175.800 -0.077 0.000 1.096 566 F CA 1.676 59.629 58.000 -0.078 0.000 1.275 566 F CB -0.408 38.551 39.000 -0.068 0.000 1.008 566 F HN 0.216 nan 8.300 nan 0.000 0.480 567 V N -1.617 118.328 119.914 0.052 0.000 2.515 567 V HA -0.239 3.847 4.120 -0.056 0.000 0.250 567 V C 1.616 177.629 176.094 -0.135 0.000 1.058 567 V CA 2.376 64.656 62.300 -0.033 0.000 1.064 567 V CB -1.328 30.485 31.823 -0.017 0.000 0.675 567 V HN 0.409 nan 8.190 nan 0.000 0.461 568 N N 0.360 118.983 118.700 -0.128 0.000 2.300 568 N HA 0.017 4.724 4.740 -0.056 0.000 0.179 568 N C 2.041 177.445 175.510 -0.177 0.000 1.016 568 N CA 0.898 53.871 53.050 -0.129 0.000 0.876 568 N CB -0.165 38.266 38.487 -0.094 0.000 0.979 568 N HN 0.464 nan 8.380 nan 0.000 0.432 569 R N 0.616 120.970 120.500 -0.244 0.000 2.115 569 R HA 0.046 4.352 4.340 -0.056 0.000 0.226 569 R C 2.003 178.090 176.300 -0.355 0.000 1.100 569 R CA 0.689 56.618 56.100 -0.284 0.000 0.980 569 R CB -0.156 29.959 30.300 -0.308 0.000 0.875 569 R HN 0.281 nan 8.270 nan 0.000 0.445 570 I N 0.395 120.677 120.570 -0.481 0.000 2.928 570 I HA -0.085 4.051 4.170 -0.056 0.000 0.266 570 I C 1.906 177.878 176.117 -0.242 0.000 1.234 570 I CA 0.467 61.513 61.300 -0.422 0.000 1.483 570 I CB 0.093 37.792 38.000 -0.501 0.000 1.097 570 I HN 0.110 nan 8.210 nan 0.000 0.455 571 A N -0.456 122.245 122.820 -0.198 0.000 2.016 571 A HA -0.140 4.146 4.320 -0.056 0.000 0.217 571 A C 1.091 178.604 177.584 -0.120 0.000 1.162 571 A CA 0.667 52.623 52.037 -0.134 0.000 0.662 571 A CB -0.379 18.555 19.000 -0.110 0.000 0.812 571 A HN 0.452 nan 8.150 nan 0.000 0.450 572 D N 0.535 120.854 120.400 -0.135 0.000 2.416 572 D HA 0.183 4.789 4.640 -0.056 0.000 0.240 572 D C 0.612 176.848 176.300 -0.108 0.000 1.250 572 D CA 0.311 54.245 54.000 -0.110 0.000 0.967 572 D CB 0.210 40.944 40.800 -0.111 0.000 1.059 572 D HN 0.132 nan 8.370 nan 0.000 0.512 573 T N 0.689 115.190 114.554 -0.089 0.000 3.155 573 T HA -0.101 4.215 4.350 -0.056 0.000 0.264 573 T C 1.703 176.363 174.700 -0.067 0.000 1.160 573 T CA 0.938 62.989 62.100 -0.082 0.000 1.075 573 T CB -0.116 68.711 68.868 -0.067 0.000 0.921 573 T HN 0.430 nan 8.240 nan 0.000 0.533 574 S N 0.237 115.898 115.700 -0.065 0.000 2.517 574 S HA 0.224 4.660 4.470 -0.056 0.000 0.214 574 S C 0.484 175.051 174.600 -0.056 0.000 0.991 574 S CA -0.599 57.570 58.200 -0.052 0.000 0.906 574 S CB -0.278 62.895 63.200 -0.045 0.000 0.789 574 S HN 0.324 nan 8.310 nan 0.000 0.513 575 L N 3.598 124.776 121.223 -0.075 0.000 2.281 575 L HA 0.562 4.868 4.340 -0.056 0.000 0.285 575 L C -2.811 174.013 176.870 -0.077 0.000 1.074 575 L CA -2.098 52.695 54.840 -0.079 0.000 0.817 575 L CB 0.384 42.379 42.059 -0.107 0.000 1.168 575 L HN -0.069 nan 8.230 nan 0.000 0.434 576 P HA 0.081 nan 4.420 nan 0.000 0.268 576 P C 0.832 178.109 177.300 -0.038 0.000 1.205 576 P CA -0.081 63.004 63.100 -0.025 0.000 0.771 576 P CB 0.651 32.355 31.700 0.007 0.000 0.858 577 L N 1.412 122.604 121.223 -0.051 0.000 2.131 577 L HA -0.194 4.112 4.340 -0.056 0.000 0.210 577 L C 1.440 178.323 176.870 0.022 0.000 1.092 577 L CA 1.634 56.402 54.840 -0.120 0.000 0.759 577 L CB -0.519 41.304 42.059 -0.393 0.000 0.903 577 L HN 0.362 nan 8.230 nan 0.000 0.435 578 D N -0.222 120.274 120.400 0.161 0.000 2.219 578 D HA -0.148 4.458 4.640 -0.056 0.000 0.205 578 D C 2.055 178.440 176.300 0.142 0.000 0.970 578 D CA 0.889 55.036 54.000 0.245 0.000 0.851 578 D CB 0.137 41.088 40.800 0.253 0.000 0.943 578 D HN 0.359 nan 8.370 nan 0.000 0.488 579 E N -0.533 119.705 120.200 0.062 0.000 2.299 579 E HA -0.039 4.277 4.350 -0.056 0.000 0.193 579 E C 1.710 178.310 176.600 -0.000 0.000 0.998 579 E CA -0.022 56.389 56.400 0.019 0.000 0.851 579 E CB 0.174 29.870 29.700 -0.008 0.000 0.795 579 E HN 0.152 nan 8.360 nan 0.000 0.492 580 L N 1.026 122.242 121.223 -0.011 0.000 2.093 580 L HA -0.088 4.219 4.340 -0.056 0.000 0.208 580 L C 1.879 178.810 176.870 0.102 0.000 1.085 580 L CA 1.360 56.185 54.840 -0.025 0.000 0.755 580 L CB 0.115 42.097 42.059 -0.128 0.000 0.904 580 L HN 0.071 nan 8.230 nan 0.000 0.435 581 V N -2.891 117.081 119.914 0.097 0.000 3.121 581 V HA 0.590 4.676 4.120 -0.056 0.000 0.344 581 V C 0.847 176.983 176.094 0.068 0.000 1.390 581 V CA -0.310 62.068 62.300 0.130 0.000 1.177 581 V CB -1.106 30.790 31.823 0.121 0.000 1.163 581 V HN 0.271 nan 8.190 nan 0.000 0.484 582 A N 0.992 123.815 122.820 0.004 0.000 2.498 582 A HA 0.317 4.603 4.320 -0.056 0.000 0.239 582 A C 0.251 177.701 177.584 -0.223 0.000 1.068 582 A CA 0.287 52.310 52.037 -0.024 0.000 0.766 582 A CB -0.037 18.951 19.000 -0.020 0.000 1.003 582 A HN 0.677 nan 8.150 nan 0.000 0.497 583 D N 2.564 122.894 120.400 -0.117 0.000 2.450 583 D HA 0.195 4.801 4.640 -0.056 0.000 0.247 583 D C -1.500 174.720 176.300 -0.133 0.000 1.162 583 D CA -0.958 52.962 54.000 -0.133 0.000 0.879 583 D CB 0.812 41.638 40.800 0.043 0.000 1.163 583 D HN 0.170 nan 8.370 nan 0.000 0.472 584 P HA -0.170 nan 4.420 nan 0.000 0.214 584 P C 1.532 178.827 177.300 -0.009 0.000 1.163 584 P CA 0.521 63.579 63.100 -0.070 0.000 0.883 584 P CB 0.160 31.843 31.700 -0.029 0.000 0.788 585 V N -0.301 119.622 119.914 0.016 0.000 2.287 585 V HA -0.284 3.802 4.120 -0.056 0.000 0.248 585 V C 2.337 178.443 176.094 0.019 0.000 1.053 585 V CA 2.712 65.028 62.300 0.027 0.000 1.027 585 V CB -1.828 30.014 31.823 0.032 0.000 0.646 585 V HN 0.209 nan 8.190 nan 0.000 0.447 586 T N 0.273 114.833 114.554 0.010 0.000 2.720 586 T HA -0.195 4.122 4.350 -0.056 0.000 0.268 586 T C 2.017 176.716 174.700 -0.001 0.000 1.037 586 T CA 1.643 63.745 62.100 0.004 0.000 1.144 586 T CB -0.458 68.409 68.868 -0.002 0.000 0.864 586 T HN 0.592 nan 8.240 nan 0.000 0.444 587 A N 0.901 123.714 122.820 -0.011 0.000 1.933 587 A HA -0.031 4.255 4.320 -0.056 0.000 0.218 587 A C 2.580 180.168 177.584 0.006 0.000 1.175 587 A CA 1.241 53.268 52.037 -0.017 0.000 0.628 587 A CB -0.934 18.040 19.000 -0.043 0.000 0.814 587 A HN 0.367 nan 8.150 nan 0.000 0.444 588 V N 0.141 120.077 119.914 0.037 0.000 2.407 588 V HA -0.268 3.818 4.120 -0.056 0.000 0.248 588 V C 2.366 178.500 176.094 0.066 0.000 1.055 588 V CA 2.262 64.618 62.300 0.093 0.000 1.049 588 V CB -0.856 31.052 31.823 0.142 0.000 0.662 588 V HN 0.643 nan 8.190 nan 0.000 0.455 589 E N 0.450 120.673 120.200 0.038 0.000 2.077 589 E HA -0.216 4.100 4.350 -0.056 0.000 0.193 589 E C 2.521 179.133 176.600 0.020 0.000 0.989 589 E CA 1.678 58.094 56.400 0.026 0.000 0.800 589 E CB -0.292 29.418 29.700 0.017 0.000 0.746 589 E HN 0.693 nan 8.360 nan 0.000 0.452 590 K N 1.351 121.759 120.400 0.012 0.000 2.032 590 K HA -0.132 4.154 4.320 -0.056 0.000 0.209 590 K C 1.968 178.572 176.600 0.007 0.000 1.048 590 K CA 1.482 57.772 56.287 0.004 0.000 0.927 590 K CB -1.257 31.239 32.500 -0.006 0.000 0.712 590 K HN 0.058 nan 8.250 nan 0.000 0.441 591 L N -0.002 121.228 121.223 0.013 0.000 2.042 591 L HA -0.172 4.134 4.340 -0.056 0.000 0.210 591 L C 3.151 180.040 176.870 0.032 0.000 1.076 591 L CA 1.284 56.135 54.840 0.017 0.000 0.749 591 L CB -0.524 41.553 42.059 0.029 0.000 0.893 591 L HN 0.503 nan 8.230 nan 0.000 0.432 592 A N -0.737 122.110 122.820 0.044 0.000 1.908 592 A HA -0.297 3.989 4.320 -0.056 0.000 0.218 592 A C 2.184 179.783 177.584 0.025 0.000 1.181 592 A CA 1.879 53.940 52.037 0.040 0.000 0.627 592 A CB -0.498 18.524 19.000 0.038 0.000 0.818 592 A HN 0.379 nan 8.150 nan 0.000 0.445 593 Q N -0.408 119.403 119.800 0.018 0.000 2.084 593 Q HA -0.190 4.116 4.340 -0.056 0.000 0.202 593 Q C 2.234 178.240 176.000 0.009 0.000 0.978 593 Q CA 2.189 57.999 55.803 0.011 0.000 0.844 593 Q CB -0.263 28.479 28.738 0.007 0.000 0.898 593 Q HN 0.813 nan 8.270 nan 0.000 0.426 594 Q N -0.562 119.242 119.800 0.007 0.000 2.123 594 Q HA -0.111 4.195 4.340 -0.056 0.000 0.199 594 Q C 1.451 177.455 176.000 0.007 0.000 0.966 594 Q CA 1.312 57.117 55.803 0.003 0.000 0.845 594 Q CB 0.137 28.872 28.738 -0.004 0.000 0.907 594 Q HN 0.436 nan 8.270 nan 0.000 0.439 595 E N -1.130 119.078 120.200 0.013 0.000 2.460 595 E HA 0.105 4.421 4.350 -0.056 0.000 0.200 595 E C 0.764 177.377 176.600 0.022 0.000 1.011 595 E CA 0.352 56.763 56.400 0.018 0.000 0.912 595 E CB 0.839 30.555 29.700 0.026 0.000 0.953 595 E HN 0.455 nan 8.360 nan 0.000 0.494 596 G N 1.823 110.636 108.800 0.021 0.000 2.175 596 G HA2 -0.305 3.621 3.960 -0.056 0.000 0.244 596 G HA3 -0.305 3.621 3.960 -0.056 0.000 0.244 596 G C 0.151 175.065 174.900 0.023 0.000 0.982 596 G CA 0.446 45.557 45.100 0.020 0.000 0.641 596 G HN 0.280 nan 8.290 nan 0.000 0.527 597 Q N -0.201 119.616 119.800 0.030 0.000 2.438 597 Q HA 0.497 4.804 4.340 -0.056 0.000 0.272 597 Q C -0.776 175.248 176.000 0.041 0.000 0.994 597 Q CA -0.326 55.496 55.803 0.032 0.000 0.887 597 Q CB 1.029 29.786 28.738 0.033 0.000 1.432 597 Q HN 0.188 nan 8.270 nan 0.000 0.392 598 T N 1.202 115.774 114.554 0.031 0.000 2.884 598 T HA 0.453 4.769 4.350 -0.056 0.000 0.298 598 T C 0.835 175.542 174.700 0.012 0.000 0.998 598 T CA 0.818 62.936 62.100 0.030 0.000 1.124 598 T CB 0.864 69.737 68.868 0.010 0.000 0.931 598 T HN 1.002 nan 8.240 nan 0.000 0.531 599 G N 2.453 111.263 108.800 0.018 0.000 2.176 599 G HA2 -0.224 3.703 3.960 -0.056 0.000 0.252 599 G HA3 -0.224 3.703 3.960 -0.056 0.000 0.252 599 G C 0.100 175.007 174.900 0.012 0.000 1.024 599 G CA -0.343 44.654 45.100 -0.173 0.000 0.755 599 G HN 0.697 nan 8.290 nan 0.000 0.507 600 L N 0.619 121.944 121.223 0.171 0.000 2.456 600 L HA 0.262 4.568 4.340 -0.056 0.000 0.272 600 L C -1.285 175.772 176.870 0.312 0.000 1.189 600 L CA -1.719 53.232 54.840 0.185 0.000 0.846 600 L CB 0.364 42.503 42.059 0.133 0.000 1.111 600 L HN -0.033 nan 8.230 nan 0.000 0.475 601 P HA -0.085 nan 4.420 nan 0.000 0.268 601 P C -0.334 177.122 177.300 0.259 0.000 1.208 601 P CA -0.082 63.205 63.100 0.312 0.000 0.777 601 P CB 0.227 32.075 31.700 0.247 0.000 0.875 602 H N 5.104 124.270 119.070 0.161 0.000 3.140 602 H HA -0.060 4.457 4.556 -0.064 0.000 0.316 602 H C -1.111 174.268 175.328 0.085 0.000 0.986 602 H CA -0.651 55.449 56.048 0.087 0.000 1.397 602 H CB 0.315 30.129 29.762 0.087 0.000 1.377 602 H HN 0.305 nan 8.280 nan 0.000 0.585 603 P HA -0.103 nan 4.420 nan 0.000 0.222 603 P C 0.496 177.934 177.300 0.229 0.000 1.147 603 P CA 1.348 64.526 63.100 0.131 0.000 0.790 603 P CB 0.320 32.032 31.700 0.019 0.000 0.780 604 K N -0.579 120.096 120.400 0.458 0.000 2.374 604 K HA 0.234 4.520 4.320 -0.056 0.000 0.196 604 K C 0.600 177.278 176.600 0.131 0.000 1.023 604 K CA 0.116 56.553 56.287 0.251 0.000 1.103 604 K CB 0.254 32.888 32.500 0.224 0.000 0.848 604 K HN 0.225 nan 8.250 nan 0.000 0.528 605 I N 3.079 123.747 120.570 0.163 0.000 2.537 605 I HA 0.219 4.356 4.170 -0.056 0.000 0.276 605 I C -2.410 173.801 176.117 0.156 0.000 1.063 605 I CA -2.086 59.264 61.300 0.084 0.000 1.144 605 I CB 1.253 39.234 38.000 -0.032 0.000 1.252 605 I HN -0.147 nan 8.210 nan 0.000 0.480 606 P HA 0.297 nan 4.420 nan 0.000 0.276 606 P C -0.166 177.273 177.300 0.231 0.000 1.261 606 P CA -0.466 62.732 63.100 0.164 0.000 0.800 606 P CB 1.235 32.998 31.700 0.106 0.000 1.066 607 L N 1.409 122.726 121.223 0.158 0.000 2.482 607 L HA 0.030 4.336 4.340 -0.056 0.000 0.273 607 L C -1.009 175.833 176.870 -0.047 0.000 1.228 607 L CA -1.275 53.593 54.840 0.046 0.000 0.827 607 L CB -0.547 41.500 42.059 -0.020 0.000 1.099 607 L HN 0.290 nan 8.230 nan 0.000 0.494 608 P HA -0.153 nan 4.420 nan 0.000 0.216 608 P C 0.706 177.948 177.300 -0.096 0.000 1.150 608 P CA 1.464 64.457 63.100 -0.179 0.000 0.843 608 P CB 0.112 31.633 31.700 -0.299 0.000 0.787 609 R N -0.569 119.874 120.500 -0.095 0.000 2.541 609 R HA 0.115 4.421 4.340 -0.056 0.000 0.245 609 R C -0.169 176.113 176.300 -0.030 0.000 1.154 609 R CA 0.168 56.232 56.100 -0.060 0.000 1.179 609 R CB -0.298 29.963 30.300 -0.065 0.000 1.189 609 R HN 0.287 nan 8.270 nan 0.000 0.526 610 D N 0.000 120.391 120.400 -0.014 0.000 6.856 610 D HA 0.000 4.606 4.640 -0.056 0.000 0.175 610 D CA 0.000 54.004 54.000 0.006 0.000 0.868 610 D CB 0.000 40.814 40.800 0.023 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683