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 1c0c_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 2 E N 0.841 121.053 120.200 0.020 0.000 2.753 2 E HA 0.148 4.397 4.350 -0.169 0.000 0.218 2 E C -0.027 176.588 176.600 0.025 0.000 0.956 2 E CA 0.387 56.798 56.400 0.019 0.000 1.244 2 E CB 1.361 31.068 29.700 0.012 0.000 1.114 2 E HN 0.261 nan 8.360 nan 0.000 0.530 3 T N -2.282 112.293 114.554 0.035 0.000 3.351 3 T HA 0.192 4.440 4.350 -0.169 0.000 0.267 3 T C 1.563 176.299 174.700 0.060 0.000 0.841 3 T CA 0.206 62.330 62.100 0.041 0.000 0.827 3 T CB -0.188 68.699 68.868 0.032 0.000 1.230 3 T HN 0.123 nan 8.240 nan 0.000 0.696 4 A N 1.841 124.701 122.820 0.067 0.000 1.850 4 A HA 0.694 4.912 4.320 -0.169 0.000 0.212 4 A C 2.557 180.218 177.584 0.128 0.000 1.208 4 A CA 1.471 53.565 52.037 0.096 0.000 0.609 4 A CB -1.273 17.775 19.000 0.081 0.000 0.860 4 A HN 0.679 nan 8.150 nan 0.000 0.448 5 A N -0.110 122.766 122.820 0.093 0.000 2.024 5 A HA 0.129 4.347 4.320 -0.169 0.000 0.220 5 A C 2.370 180.040 177.584 0.143 0.000 1.164 5 A CA 2.175 54.273 52.037 0.103 0.000 0.643 5 A CB -0.818 18.213 19.000 0.052 0.000 0.806 5 A HN 0.972 nan 8.150 nan 0.000 0.451 6 A N 0.175 123.058 122.820 0.105 0.000 1.854 6 A HA -0.088 4.130 4.320 -0.169 0.000 0.214 6 A C 2.138 179.778 177.584 0.093 0.000 1.192 6 A CA 1.742 53.831 52.037 0.088 0.000 0.611 6 A CB -0.500 18.532 19.000 0.054 0.000 0.832 6 A HN 0.527 nan 8.150 nan 0.000 0.442 7 K N -1.012 119.445 120.400 0.095 0.000 2.034 7 K HA -0.252 3.966 4.320 -0.169 0.000 0.214 7 K C 1.873 178.528 176.600 0.092 0.000 1.051 7 K CA 2.223 58.556 56.287 0.077 0.000 0.931 7 K CB -0.553 32.002 32.500 0.093 0.000 0.715 7 K HN 0.361 nan 8.250 nan 0.000 0.446 8 F N 2.611 122.601 119.950 0.066 0.000 2.095 8 F HA -0.193 4.258 4.527 -0.127 0.000 0.298 8 F C 2.440 178.273 175.800 0.054 0.000 1.104 8 F CA 2.341 60.417 58.000 0.127 0.000 1.232 8 F CB -0.434 38.665 39.000 0.165 0.000 0.987 8 F HN 0.384 nan 8.300 nan 0.000 0.475 9 E N 0.057 120.432 120.200 0.291 0.000 2.204 9 E HA -0.245 4.004 4.350 -0.169 0.000 0.195 9 E C 2.461 179.053 176.600 -0.013 0.000 0.990 9 E CA 0.997 57.497 56.400 0.168 0.000 0.821 9 E CB -0.509 29.290 29.700 0.165 0.000 0.750 9 E HN 0.435 nan 8.360 nan 0.000 0.477 10 R N 0.315 120.783 120.500 -0.053 0.000 2.066 10 R HA -0.150 4.089 4.340 -0.169 0.000 0.232 10 R C 2.206 178.387 176.300 -0.198 0.000 1.131 10 R CA 2.142 58.190 56.100 -0.088 0.000 0.955 10 R CB -0.057 30.202 30.300 -0.067 0.000 0.851 10 R HN 0.325 nan 8.270 nan 0.000 0.432 11 Q N -1.442 118.084 119.800 -0.457 0.000 2.089 11 Q HA -0.056 4.183 4.340 -0.169 0.000 0.195 11 Q C 1.712 176.934 176.000 -1.296 0.000 0.963 11 Q CA 1.091 56.373 55.803 -0.868 0.000 0.834 11 Q CB 0.192 28.256 28.738 -1.123 0.000 0.906 11 Q HN 0.519 nan 8.270 nan 0.000 0.452 12 H N -1.608 116.951 119.070 -0.852 0.000 2.648 12 H HA 0.220 4.619 4.556 -0.262 0.000 0.265 12 H C 0.159 175.202 175.328 -0.475 0.000 0.961 12 H CA 0.181 55.630 56.048 -0.999 0.000 1.185 12 H CB 0.557 29.413 29.762 -1.510 0.000 1.449 12 H HN 0.173 nan 8.280 nan 0.000 0.523 13 M N 1.508 121.027 119.600 -0.135 0.000 2.157 13 M HA 0.159 4.538 4.480 -0.169 0.000 0.354 13 M C -0.678 175.682 176.300 0.100 0.000 1.170 13 M CA -0.109 55.223 55.300 0.055 0.000 1.060 13 M CB 1.144 33.812 32.600 0.113 0.000 1.615 13 M HN 0.033 nan 8.290 nan 0.000 0.460 14 D N 1.275 121.698 120.400 0.039 0.000 2.823 14 D HA 0.217 4.755 4.640 -0.169 0.000 0.255 14 D C -0.815 175.468 176.300 -0.030 0.000 1.257 14 D CA 0.015 53.999 54.000 -0.027 0.000 0.803 14 D CB 0.764 41.496 40.800 -0.112 0.000 1.384 14 D HN 0.361 nan 8.370 nan 0.000 0.541 15 S N 0.333 116.047 115.700 0.024 0.000 3.513 15 S HA 0.168 4.536 4.470 -0.169 0.000 0.209 15 S C 1.074 175.700 174.600 0.043 0.000 1.446 15 S CA -0.213 58.014 58.200 0.045 0.000 1.150 15 S CB 0.324 63.558 63.200 0.057 0.000 1.266 15 S HN 0.401 nan 8.310 nan 0.000 0.502 16 S N 0.302 116.030 115.700 0.046 0.000 2.649 16 S HA 0.233 4.602 4.470 -0.169 0.000 0.246 16 S C 0.400 175.037 174.600 0.062 0.000 1.057 16 S CA -0.139 58.089 58.200 0.046 0.000 1.051 16 S CB 0.787 64.008 63.200 0.035 0.000 1.018 16 S HN 0.378 nan 8.310 nan 0.000 0.569 17 T N 0.004 114.615 114.554 0.095 0.000 2.956 17 T HA 0.502 4.751 4.350 -0.169 0.000 0.312 17 T C 0.479 175.262 174.700 0.139 0.000 1.151 17 T CA -0.236 61.928 62.100 0.106 0.000 1.024 17 T CB 1.849 70.786 68.868 0.115 0.000 1.140 17 T HN 0.003 nan 8.240 nan 0.000 0.473 18 S N 1.993 117.724 115.700 0.051 0.000 2.368 18 S HA 0.261 4.630 4.470 -0.169 0.000 0.225 18 S C 0.913 175.462 174.600 -0.084 0.000 1.030 18 S CA 1.479 59.689 58.200 0.018 0.000 0.999 18 S CB -0.158 63.033 63.200 -0.016 0.000 0.844 18 S HN 0.904 nan 8.310 nan 0.000 0.459 19 A N -0.725 121.960 122.820 -0.225 0.000 3.005 19 A HA 0.886 5.105 4.320 -0.169 0.000 0.282 19 A C -1.582 175.594 177.584 -0.680 0.000 1.218 19 A CA -0.094 51.578 52.037 -0.610 0.000 0.703 19 A CB 0.704 19.490 19.000 -0.357 0.000 1.387 19 A HN 0.769 nan 8.150 nan 0.000 0.592 20 A N -0.491 121.943 122.820 -0.644 0.000 2.541 20 A HA 0.620 4.839 4.320 -0.169 0.000 0.285 20 A C -0.739 176.674 177.584 -0.285 0.000 1.058 20 A CA 0.390 52.102 52.037 -0.542 0.000 0.886 20 A CB 0.643 18.974 19.000 -1.114 0.000 1.411 20 A HN 1.359 nan 8.150 nan 0.000 0.403 21 S N 1.939 117.549 115.700 -0.150 0.000 2.328 21 S HA 0.745 5.113 4.470 -0.169 0.000 0.204 21 S C -0.389 174.201 174.600 -0.017 0.000 1.475 21 S CA 0.447 58.602 58.200 -0.075 0.000 1.148 21 S CB -0.264 62.896 63.200 -0.066 0.000 1.077 21 S HN 2.309 nan 8.310 nan 0.000 0.479 22 S N 1.491 117.201 115.700 0.017 0.000 2.785 22 S HA 0.089 4.458 4.470 -0.169 0.000 0.286 22 S C 0.326 174.984 174.600 0.096 0.000 0.918 22 S CA -0.079 58.153 58.200 0.052 0.000 0.866 22 S CB 0.215 63.447 63.200 0.052 0.000 1.087 22 S HN 0.309 nan 8.310 nan 0.000 0.472 23 S N 1.386 117.137 115.700 0.085 0.000 2.515 23 S HA -0.045 4.323 4.470 -0.169 0.000 0.231 23 S C 1.633 176.293 174.600 0.100 0.000 0.987 23 S CA 1.280 59.543 58.200 0.104 0.000 0.936 23 S CB -0.853 62.397 63.200 0.084 0.000 0.766 23 S HN 0.627 nan 8.310 nan 0.000 0.528 24 N N 0.843 119.593 118.700 0.084 0.000 2.025 24 N HA -0.202 4.437 4.740 -0.169 0.000 0.194 24 N C 1.527 177.068 175.510 0.053 0.000 1.044 24 N CA 1.901 54.987 53.050 0.060 0.000 0.851 24 N CB -0.807 37.711 38.487 0.052 0.000 1.036 24 N HN 0.552 nan 8.380 nan 0.000 0.422 25 Y N 1.778 122.061 120.300 -0.027 0.000 1.938 25 Y HA -0.384 4.039 4.550 -0.211 0.000 0.253 25 Y C 2.964 178.804 175.900 -0.100 0.000 1.163 25 Y CA 2.433 60.493 58.100 -0.066 0.000 1.086 25 Y CB -1.062 37.371 38.460 -0.045 0.000 0.928 25 Y HN 0.225 nan 8.280 nan 0.000 0.493 26 c N 1.078 119.699 118.600 0.035 0.000 2.385 26 c HA -0.284 4.185 4.570 -0.169 0.000 0.275 26 c C 2.669 176.687 174.090 -0.119 0.000 1.207 26 c CA 1.663 57.950 56.329 -0.071 0.000 1.760 26 c CB -1.536 41.049 42.510 0.126 0.000 2.051 26 c HN 0.681 nan 8.230 nan 0.000 0.467 27 N N 0.268 118.980 118.700 0.019 0.000 2.120 27 N HA -0.170 4.468 4.740 -0.169 0.000 0.188 27 N C 1.960 177.447 175.510 -0.038 0.000 1.024 27 N CA 1.755 54.849 53.050 0.075 0.000 0.852 27 N CB -0.553 37.993 38.487 0.098 0.000 1.003 27 N HN 0.794 nan 8.380 nan 0.000 0.424 28 Q N 0.111 119.834 119.800 -0.127 0.000 2.083 28 Q HA -0.063 4.176 4.340 -0.169 0.000 0.198 28 Q C 1.878 177.719 176.000 -0.265 0.000 0.969 28 Q CA 0.977 56.680 55.803 -0.165 0.000 0.838 28 Q CB -0.136 28.506 28.738 -0.161 0.000 0.900 28 Q HN 0.104 nan 8.270 nan 0.000 0.436 29 M N 0.722 120.035 119.600 -0.478 0.000 2.084 29 M HA -0.130 4.248 4.480 -0.169 0.000 0.259 29 M C 2.323 178.416 176.300 -0.345 0.000 1.072 29 M CA 1.568 56.489 55.300 -0.632 0.000 1.107 29 M CB -0.976 30.829 32.600 -1.326 0.000 1.299 29 M HN 0.371 nan 8.290 nan 0.000 0.413 30 M N -0.374 119.063 119.600 -0.272 0.000 2.195 30 M HA -0.221 4.157 4.480 -0.169 0.000 0.260 30 M C 1.995 178.253 176.300 -0.070 0.000 1.066 30 M CA 1.504 56.716 55.300 -0.147 0.000 1.089 30 M CB -1.381 31.036 32.600 -0.304 0.000 1.377 30 M HN 0.287 nan 8.290 nan 0.000 0.411 31 K N 0.105 120.462 120.400 -0.071 0.000 2.031 31 K HA -0.029 4.189 4.320 -0.169 0.000 0.205 31 K C 2.159 178.723 176.600 -0.061 0.000 1.049 31 K CA 1.316 57.579 56.287 -0.039 0.000 0.939 31 K CB 0.104 32.587 32.500 -0.029 0.000 0.717 31 K HN 0.259 nan 8.250 nan 0.000 0.438 32 S N 1.213 116.850 115.700 -0.104 0.000 2.353 32 S HA -0.093 4.276 4.470 -0.169 0.000 0.222 32 S C 1.507 176.060 174.600 -0.077 0.000 1.035 32 S CA 1.110 59.249 58.200 -0.101 0.000 1.025 32 S CB -0.166 62.946 63.200 -0.147 0.000 0.902 32 S HN 0.240 nan 8.310 nan 0.000 0.440 33 R N 2.009 122.463 120.500 -0.078 0.000 2.328 33 R HA 0.206 4.445 4.340 -0.169 0.000 0.206 33 R C 0.063 176.343 176.300 -0.034 0.000 0.990 33 R CA -0.164 55.912 56.100 -0.040 0.000 1.085 33 R CB -1.513 28.790 30.300 0.005 0.000 0.998 33 R HN 0.395 nan 8.270 nan 0.000 0.484 34 N N 0.718 119.398 118.700 -0.033 0.000 2.696 34 N HA -0.219 4.420 4.740 -0.169 0.000 0.249 34 N C 0.524 176.026 175.510 -0.013 0.000 1.090 34 N CA 0.515 53.553 53.050 -0.019 0.000 0.716 34 N CB -0.984 37.494 38.487 -0.016 0.000 1.020 34 N HN 0.305 nan 8.380 nan 0.000 0.548 35 L N -0.076 121.136 121.223 -0.018 0.000 2.465 35 L HA -0.061 4.178 4.340 -0.169 0.000 0.224 35 L C 2.382 179.265 176.870 0.023 0.000 1.145 35 L CA 1.607 56.434 54.840 -0.021 0.000 0.834 35 L CB -0.076 41.948 42.059 -0.058 0.000 0.944 35 L HN 0.350 nan 8.230 nan 0.000 0.451 36 T N -4.235 110.347 114.554 0.046 0.000 3.100 36 T HA -0.020 4.228 4.350 -0.169 0.000 0.253 36 T C 0.920 175.655 174.700 0.058 0.000 1.118 36 T CA -0.283 61.870 62.100 0.088 0.000 1.058 36 T CB -0.107 68.829 68.868 0.113 0.000 0.953 36 T HN 0.000 nan 8.240 nan 0.000 0.515 37 K N 2.037 122.457 120.400 0.033 0.000 2.466 37 K HA 0.015 4.233 4.320 -0.169 0.000 0.278 37 K C 0.259 176.879 176.600 0.034 0.000 1.048 37 K CA 0.782 57.084 56.287 0.025 0.000 1.088 37 K CB 0.140 32.647 32.500 0.011 0.000 0.884 37 K HN 0.300 nan 8.250 nan 0.000 0.478 38 D N 1.244 121.666 120.400 0.038 0.000 4.173 38 D HA -0.262 4.276 4.640 -0.169 0.000 0.206 38 D C 0.042 176.385 176.300 0.071 0.000 1.143 38 D CA 1.511 55.540 54.000 0.049 0.000 2.351 38 D CB -0.363 40.460 40.800 0.038 0.000 1.180 38 D HN 0.587 nan 8.370 nan 0.000 0.409 39 R N 0.581 121.119 120.500 0.064 0.000 2.515 39 R HA 0.471 4.709 4.340 -0.169 0.000 0.291 39 R C -0.842 175.504 176.300 0.076 0.000 1.046 39 R CA -0.471 55.672 56.100 0.073 0.000 0.914 39 R CB 1.465 31.801 30.300 0.059 0.000 1.191 39 R HN 0.418 nan 8.270 nan 0.000 0.435 40 c N 3.070 121.730 118.600 0.100 0.000 2.585 40 c HA 0.314 4.782 4.570 -0.169 0.000 0.406 40 c C 0.407 174.588 174.090 0.153 0.000 1.312 40 c CA -1.205 55.213 56.329 0.148 0.000 1.924 40 c CB -0.412 42.235 42.510 0.229 0.000 2.578 40 c HN 0.653 nan 8.230 nan 0.000 0.580 41 K N 3.290 123.776 120.400 0.144 0.000 2.401 41 K HA 0.208 4.427 4.320 -0.169 0.000 0.278 41 K C -1.758 174.964 176.600 0.203 0.000 1.018 41 K CA -0.802 55.558 56.287 0.121 0.000 0.981 41 K CB 0.151 32.686 32.500 0.057 0.000 0.933 41 K HN 0.339 nan 8.250 nan 0.000 0.477 42 P HA -0.246 nan 4.420 nan 0.000 0.213 42 P C 0.526 177.968 177.300 0.238 0.000 1.176 42 P CA 1.045 64.239 63.100 0.158 0.000 0.919 42 P CB 0.102 31.858 31.700 0.093 0.000 0.791 43 V N -1.797 118.210 119.914 0.156 0.000 2.876 43 V HA 0.749 4.767 4.120 -0.169 0.000 0.312 43 V C -1.504 174.618 176.094 0.046 0.000 1.085 43 V CA -0.883 61.494 62.300 0.129 0.000 0.945 43 V CB 1.945 33.834 31.823 0.109 0.000 1.017 43 V HN 0.084 nan 8.190 nan 0.000 0.428 44 N N 1.890 120.582 118.700 -0.014 0.000 2.371 44 N HA 0.587 5.225 4.740 -0.169 0.000 0.280 44 N C -1.184 174.224 175.510 -0.169 0.000 1.084 44 N CA 0.116 53.080 53.050 -0.143 0.000 0.892 44 N CB 2.416 40.725 38.487 -0.296 0.000 1.653 44 N HN 1.053 nan 8.380 nan 0.000 0.480 45 T N 1.416 115.808 114.554 -0.269 0.000 2.824 45 T HA 0.622 4.870 4.350 -0.169 0.000 0.280 45 T C -1.114 173.271 174.700 -0.524 0.000 0.995 45 T CA -0.319 61.614 62.100 -0.277 0.000 1.009 45 T CB 0.056 68.790 68.868 -0.223 0.000 0.955 45 T HN 0.247 nan 8.240 nan 0.000 0.452 46 F N 3.348 123.214 119.950 -0.140 0.000 2.444 46 F HA 0.533 4.999 4.527 -0.102 0.000 0.342 46 F C 0.089 175.793 175.800 -0.161 0.000 1.121 46 F CA -0.944 56.949 58.000 -0.178 0.000 0.997 46 F CB 1.998 40.936 39.000 -0.104 0.000 1.130 46 F HN 0.362 nan 8.300 nan 0.000 0.454 47 V N 3.676 123.572 119.914 -0.029 0.000 2.461 47 V HA 0.101 4.119 4.120 -0.169 0.000 0.275 47 V C 0.656 176.744 176.094 -0.009 0.000 1.047 47 V CA -0.535 61.791 62.300 0.044 0.000 0.955 47 V CB 0.610 32.488 31.823 0.091 0.000 0.988 47 V HN 0.765 nan 8.190 nan 0.000 0.471 48 H N 2.592 121.706 119.070 0.074 0.000 2.567 48 H HA 0.313 4.755 4.556 -0.190 0.000 0.294 48 H C 0.089 175.448 175.328 0.051 0.000 1.050 48 H CA -0.008 56.068 56.048 0.047 0.000 1.168 48 H CB 0.569 30.322 29.762 -0.016 0.000 1.422 48 H HN 0.669 nan 8.280 nan 0.000 0.562 49 E N 0.794 121.077 120.200 0.139 0.000 2.207 49 E HA 0.155 4.403 4.350 -0.169 0.000 0.270 49 E C -0.267 176.392 176.600 0.098 0.000 0.927 49 E CA -0.548 55.921 56.400 0.115 0.000 0.799 49 E CB 1.848 31.617 29.700 0.116 0.000 1.172 49 E HN 0.079 nan 8.360 nan 0.000 0.404 50 S N 2.403 118.152 115.700 0.081 0.000 2.643 50 S HA -0.138 4.231 4.470 -0.169 0.000 0.310 50 S C 1.243 175.891 174.600 0.079 0.000 1.253 50 S CA -0.083 58.159 58.200 0.070 0.000 1.047 50 S CB 0.221 63.455 63.200 0.056 0.000 0.767 50 S HN 0.622 nan 8.310 nan 0.000 0.498 51 L N 5.739 127.009 121.223 0.078 0.000 2.081 51 L HA -0.045 4.193 4.340 -0.169 0.000 0.212 51 L C 2.394 179.301 176.870 0.063 0.000 1.080 51 L CA 2.712 57.603 54.840 0.085 0.000 0.754 51 L CB -1.132 40.974 42.059 0.078 0.000 0.893 51 L HN 0.871 nan 8.230 nan 0.000 0.433 52 A N -0.690 122.161 122.820 0.051 0.000 1.930 52 A HA -0.184 4.035 4.320 -0.169 0.000 0.217 52 A C 1.969 179.577 177.584 0.040 0.000 1.175 52 A CA 1.641 53.701 52.037 0.039 0.000 0.627 52 A CB -0.797 18.224 19.000 0.034 0.000 0.815 52 A HN 0.585 nan 8.150 nan 0.000 0.443 53 D N -0.051 120.380 120.400 0.052 0.000 2.123 53 D HA -0.119 4.420 4.640 -0.169 0.000 0.196 53 D C 1.986 178.324 176.300 0.063 0.000 0.992 53 D CA 1.565 55.601 54.000 0.060 0.000 0.833 53 D CB -0.386 40.456 40.800 0.071 0.000 0.954 53 D HN 0.259 nan 8.370 nan 0.000 0.455 54 V N 1.261 121.217 119.914 0.070 0.000 2.548 54 V HA -0.193 3.826 4.120 -0.169 0.000 0.249 54 V C 2.424 178.516 176.094 -0.003 0.000 1.055 54 V CA 1.293 63.633 62.300 0.066 0.000 1.065 54 V CB -0.445 31.454 31.823 0.126 0.000 0.681 54 V HN 0.217 nan 8.190 nan 0.000 0.462 55 Q N 0.434 120.229 119.800 -0.009 0.000 2.083 55 Q HA -0.080 4.159 4.340 -0.169 0.000 0.198 55 Q C 2.495 178.464 176.000 -0.053 0.000 0.969 55 Q CA 1.433 57.211 55.803 -0.041 0.000 0.838 55 Q CB -0.497 28.236 28.738 -0.008 0.000 0.900 55 Q HN 0.593 nan 8.270 nan 0.000 0.436 56 A N 1.330 124.140 122.820 -0.018 0.000 1.954 56 A HA -0.239 3.980 4.320 -0.169 0.000 0.222 56 A C 2.427 179.987 177.584 -0.040 0.000 1.199 56 A CA 1.979 54.006 52.037 -0.016 0.000 0.657 56 A CB -1.168 17.850 19.000 0.030 0.000 0.823 56 A HN 0.240 nan 8.150 nan 0.000 0.463 57 V N -0.829 119.071 119.914 -0.024 0.000 2.453 57 V HA -0.372 3.647 4.120 -0.169 0.000 0.252 57 V C 2.542 178.557 176.094 -0.132 0.000 1.068 57 V CA 2.000 64.281 62.300 -0.031 0.000 1.070 57 V CB -1.171 30.660 31.823 0.013 0.000 0.664 57 V HN 0.746 nan 8.190 nan 0.000 0.461 58 c N 0.669 119.119 118.600 -0.249 0.000 2.401 58 c HA -0.075 4.393 4.570 -0.169 0.000 0.286 58 c C 1.850 175.412 174.090 -0.881 0.000 1.332 58 c CA 1.167 57.140 56.329 -0.593 0.000 1.795 58 c CB -1.452 40.819 42.510 -0.399 0.000 1.922 58 c HN 0.711 nan 8.230 nan 0.000 0.520 59 S N -0.472 114.949 115.700 -0.464 0.000 2.062 59 S HA 0.516 4.885 4.470 -0.169 0.000 0.163 59 S C -0.444 174.112 174.600 -0.074 0.000 1.612 59 S CA -0.674 57.323 58.200 -0.337 0.000 1.251 59 S CB 0.147 63.129 63.200 -0.363 0.000 1.174 59 S HN 0.700 nan 8.310 nan 0.000 0.428 60 Q N 1.273 121.052 119.800 -0.035 0.000 3.024 60 Q HA 0.429 4.668 4.340 -0.169 0.000 0.262 60 Q C -0.856 174.993 176.000 -0.252 0.000 1.077 60 Q CA -1.110 54.597 55.803 -0.160 0.000 0.549 60 Q CB 0.439 28.941 28.738 -0.392 0.000 4.587 60 Q HN 0.329 nan 8.270 nan 0.000 0.284 61 K N 2.698 122.773 120.400 -0.541 0.000 2.378 61 K HA 0.146 4.364 4.320 -0.169 0.000 0.288 61 K C -0.431 176.069 176.600 -0.167 0.000 1.057 61 K CA -0.010 56.081 56.287 -0.328 0.000 0.971 61 K CB 0.135 32.402 32.500 -0.389 0.000 0.975 61 K HN 0.336 nan 8.250 nan 0.000 0.475 62 N N 3.457 122.068 118.700 -0.149 0.000 2.420 62 N HA 0.088 4.726 4.740 -0.169 0.000 0.262 62 N C -0.257 175.093 175.510 -0.266 0.000 1.144 62 N CA -0.475 52.394 53.050 -0.302 0.000 0.952 62 N CB 0.579 38.916 38.487 -0.250 0.000 1.081 62 N HN 0.283 nan 8.380 nan 0.000 0.480 63 V N 0.977 120.704 119.914 -0.311 0.000 3.184 63 V HA 0.867 4.886 4.120 -0.169 0.000 0.308 63 V C -0.253 175.725 176.094 -0.192 0.000 1.243 63 V CA -1.116 61.065 62.300 -0.199 0.000 1.058 63 V CB 0.970 32.710 31.823 -0.139 0.000 1.183 63 V HN 0.591 nan 8.190 nan 0.000 0.471 64 A N -0.167 122.579 122.820 -0.123 0.000 2.256 64 A HA 0.624 4.843 4.320 -0.169 0.000 0.317 64 A C 0.198 177.739 177.584 -0.071 0.000 1.318 64 A CA -0.366 51.614 52.037 -0.094 0.000 0.894 64 A CB -0.197 18.762 19.000 -0.068 0.000 1.165 64 A HN 0.997 nan 8.150 nan 0.000 0.525 65 c N 1.482 120.044 118.600 -0.063 0.000 2.796 65 c HA 0.028 4.497 4.570 -0.169 0.000 0.394 65 c C 1.706 175.782 174.090 -0.024 0.000 1.276 65 c CA 0.134 56.447 56.329 -0.027 0.000 2.038 65 c CB -0.107 42.399 42.510 -0.007 0.000 2.709 65 c HN 0.835 nan 8.230 nan 0.000 0.709 66 K N 1.746 122.142 120.400 -0.006 0.000 2.968 66 K HA 0.040 4.258 4.320 -0.169 0.000 0.249 66 K C 0.122 176.710 176.600 -0.019 0.000 1.062 66 K CA 0.369 56.649 56.287 -0.012 0.000 1.215 66 K CB -0.364 32.133 32.500 -0.004 0.000 1.097 66 K HN 0.743 nan 8.250 nan 0.000 0.462 67 N N -2.723 115.960 118.700 -0.028 0.000 2.609 67 N HA -0.017 4.621 4.740 -0.169 0.000 0.279 67 N C 1.413 176.903 175.510 -0.034 0.000 1.502 67 N CA -0.253 52.775 53.050 -0.037 0.000 1.538 67 N CB -0.361 38.091 38.487 -0.059 0.000 0.778 67 N HN -0.048 nan 8.380 nan 0.000 1.193 68 G N -0.599 108.178 108.800 -0.037 0.000 2.505 68 G HA2 0.228 4.086 3.960 -0.169 0.000 0.214 68 G HA3 0.228 4.086 3.960 -0.169 0.000 0.214 68 G C 0.352 175.232 174.900 -0.034 0.000 1.237 68 G CA 1.773 46.854 45.100 -0.031 0.000 0.802 68 G HN 0.572 nan 8.290 nan 0.000 0.549 69 Q N -3.656 116.120 119.800 -0.039 0.000 2.915 69 Q HA 0.110 4.349 4.340 -0.169 0.000 0.324 69 Q C -0.090 175.864 176.000 -0.077 0.000 0.824 69 Q CA 0.298 56.067 55.803 -0.058 0.000 0.965 69 Q CB -0.773 27.930 28.738 -0.058 0.000 1.310 69 Q HN 0.604 nan 8.270 nan 0.000 0.527 70 T N 0.681 115.159 114.554 -0.127 0.000 2.535 70 T HA -0.244 4.005 4.350 -0.169 0.000 0.229 70 T C 0.527 175.142 174.700 -0.141 0.000 0.988 70 T CA 2.507 64.480 62.100 -0.211 0.000 1.211 70 T CB -0.494 68.255 68.868 -0.198 0.000 1.021 70 T HN 0.834 nan 8.240 nan 0.000 0.420 71 N N 0.677 119.247 118.700 -0.218 0.000 3.021 71 N HA -0.151 4.488 4.740 -0.169 0.000 0.217 71 N C -0.787 174.771 175.510 0.079 0.000 0.922 71 N CA 0.513 53.617 53.050 0.090 0.000 1.016 71 N CB -1.410 37.150 38.487 0.122 0.000 1.050 71 N HN 0.679 nan 8.380 nan 0.000 0.560 72 c N 1.669 120.096 118.600 -0.289 0.000 2.298 72 c HA 0.599 5.067 4.570 -0.169 0.000 0.323 72 c C -0.709 173.091 174.090 -0.483 0.000 1.284 72 c CA -0.261 55.951 56.329 -0.196 0.000 1.577 72 c CB -0.556 41.880 42.510 -0.123 0.000 2.249 72 c HN 0.246 nan 8.230 nan 0.000 0.497 73 Y N 2.114 122.372 120.300 -0.069 0.000 2.409 73 Y HA 0.530 4.976 4.550 -0.173 0.000 0.343 73 Y C 0.106 175.948 175.900 -0.097 0.000 0.973 73 Y CA -0.555 57.486 58.100 -0.099 0.000 1.064 73 Y CB 0.970 39.363 38.460 -0.111 0.000 1.207 73 Y HN 0.549 nan 8.280 nan 0.000 0.452 74 Q N 2.070 121.861 119.800 -0.016 0.000 2.282 74 Q HA 0.421 4.660 4.340 -0.169 0.000 0.260 74 Q C -0.554 175.391 176.000 -0.091 0.000 0.964 74 Q CA -0.832 54.955 55.803 -0.025 0.000 0.880 74 Q CB 1.489 30.160 28.738 -0.111 0.000 1.286 74 Q HN 0.844 nan 8.270 nan 0.000 0.445 75 S N 3.543 119.269 115.700 0.044 0.000 2.498 75 S HA 0.022 4.390 4.470 -0.169 0.000 0.281 75 S C 0.632 175.224 174.600 -0.013 0.000 1.265 75 S CA -0.302 57.922 58.200 0.041 0.000 1.071 75 S CB 0.162 63.451 63.200 0.148 0.000 0.894 75 S HN 0.650 nan 8.310 nan 0.000 0.491 76 Y N 3.349 123.660 120.300 0.018 0.000 1.977 76 Y HA -0.209 4.240 4.550 -0.169 0.000 0.264 76 Y C 2.592 178.485 175.900 -0.012 0.000 1.167 76 Y CA 2.311 60.405 58.100 -0.010 0.000 1.102 76 Y CB -0.965 37.493 38.460 -0.003 0.000 0.948 76 Y HN 0.821 nan 8.280 nan 0.000 0.489 77 S N -1.851 113.967 115.700 0.197 0.000 3.161 77 S HA 0.252 4.621 4.470 -0.169 0.000 0.214 77 S C 0.103 174.782 174.600 0.131 0.000 1.105 77 S CA -0.204 58.072 58.200 0.127 0.000 1.369 77 S CB 0.618 63.880 63.200 0.103 0.000 0.959 77 S HN 0.167 nan 8.310 nan 0.000 0.572 78 T N 2.304 116.927 114.554 0.115 0.000 2.797 78 T HA 0.577 4.825 4.350 -0.169 0.000 0.279 78 T C -0.719 174.045 174.700 0.107 0.000 0.991 78 T CA -0.575 61.596 62.100 0.118 0.000 0.979 78 T CB 0.542 69.464 68.868 0.090 0.000 0.943 78 T HN 0.413 nan 8.240 nan 0.000 0.444 79 M N 2.586 122.257 119.600 0.119 0.000 2.478 79 M HA 0.366 4.744 4.480 -0.169 0.000 0.327 79 M C 0.584 176.942 176.300 0.097 0.000 1.187 79 M CA -0.800 54.569 55.300 0.115 0.000 1.022 79 M CB 1.669 34.354 32.600 0.141 0.000 1.629 79 M HN 0.578 nan 8.290 nan 0.000 0.461 80 S N 2.622 118.379 115.700 0.096 0.000 2.423 80 S HA 0.416 4.785 4.470 -0.169 0.000 0.302 80 S C -0.658 174.033 174.600 0.151 0.000 1.143 80 S CA -0.472 57.771 58.200 0.071 0.000 1.080 80 S CB -0.715 62.510 63.200 0.041 0.000 1.081 80 S HN 0.468 nan 8.310 nan 0.000 0.522 81 I N 4.123 124.764 120.570 0.118 0.000 2.607 81 I HA 0.444 4.512 4.170 -0.169 0.000 0.305 81 I C 0.254 176.463 176.117 0.153 0.000 0.995 81 I CA -0.027 61.380 61.300 0.179 0.000 1.148 81 I CB 2.424 40.495 38.000 0.117 0.000 1.323 81 I HN 0.491 nan 8.210 nan 0.000 0.461 82 T N 3.139 117.849 114.554 0.260 0.000 2.879 82 T HA 0.293 4.541 4.350 -0.169 0.000 0.290 82 T C -1.140 173.694 174.700 0.223 0.000 0.993 82 T CA -0.550 61.681 62.100 0.219 0.000 0.975 82 T CB 1.105 70.185 68.868 0.353 0.000 0.981 82 T HN 0.343 nan 8.240 nan 0.000 0.439 83 D N 1.605 122.099 120.400 0.156 0.000 2.198 83 D HA 0.363 4.902 4.640 -0.169 0.000 0.245 83 D C -0.624 175.777 176.300 0.168 0.000 1.079 83 D CA -0.353 53.730 54.000 0.138 0.000 0.854 83 D CB 1.101 41.961 40.800 0.100 0.000 1.148 83 D HN 0.503 nan 8.370 nan 0.000 0.456 84 c N 4.066 122.760 118.600 0.156 0.000 2.255 84 c HA 0.456 4.924 4.570 -0.169 0.000 0.326 84 c C 0.588 174.800 174.090 0.203 0.000 1.258 84 c CA -0.681 55.734 56.329 0.144 0.000 1.676 84 c CB -0.283 42.222 42.510 -0.008 0.000 2.314 84 c HN 0.418 nan 8.230 nan 0.000 0.509 85 R N 2.113 122.792 120.500 0.298 0.000 2.310 85 R HA 0.338 4.577 4.340 -0.169 0.000 0.324 85 R C 0.033 176.540 176.300 0.344 0.000 0.955 85 R CA -0.211 56.057 56.100 0.281 0.000 0.830 85 R CB 0.926 31.321 30.300 0.159 0.000 1.154 85 R HN 0.862 nan 8.270 nan 0.000 0.458 86 E N 2.066 122.424 120.200 0.264 0.000 2.404 86 E HA 0.115 4.364 4.350 -0.169 0.000 0.261 86 E C -0.845 175.673 176.600 -0.137 0.000 1.074 86 E CA 0.315 56.606 56.400 -0.182 0.000 0.917 86 E CB 0.918 30.510 29.700 -0.180 0.000 0.965 86 E HN 0.422 nan 8.360 nan 0.000 0.433 87 T N 1.410 115.822 114.554 -0.236 0.000 2.749 87 T HA 0.582 4.830 4.350 -0.169 0.000 0.310 87 T C 0.062 174.685 174.700 -0.128 0.000 1.496 87 T CA -0.068 61.959 62.100 -0.121 0.000 1.006 87 T CB 1.402 70.231 68.868 -0.064 0.000 1.457 87 T HN 0.831 nan 8.240 nan 0.000 0.497 88 G N 1.436 110.193 108.800 -0.072 0.000 3.349 88 G HA2 0.160 4.019 3.960 -0.169 0.000 0.202 88 G HA3 0.160 4.019 3.960 -0.169 0.000 0.202 88 G C 0.210 175.085 174.900 -0.041 0.000 1.588 88 G CA 0.737 45.803 45.100 -0.056 0.000 1.198 88 G HN 2.457 nan 8.290 nan 0.000 0.588 89 S N -1.616 114.055 115.700 -0.048 0.000 2.814 89 S HA 0.443 4.812 4.470 -0.169 0.000 0.857 89 S C -0.484 174.104 174.600 -0.020 0.000 0.866 89 S CA 0.705 58.886 58.200 -0.032 0.000 1.492 89 S CB -1.168 62.018 63.200 -0.023 0.000 1.072 89 S HN 2.735 nan 8.310 nan 0.000 0.223 90 S N 1.949 117.639 115.700 -0.018 0.000 2.891 90 S HA 0.049 4.417 4.470 -0.169 0.000 0.278 90 S C -0.514 174.086 174.600 0.001 0.000 0.609 90 S CA -0.280 57.919 58.200 -0.002 0.000 1.313 90 S CB -0.608 62.608 63.200 0.027 0.000 0.984 90 S HN 1.529 nan 8.310 nan 0.000 0.570 91 K N 2.486 122.853 120.400 -0.055 0.000 2.034 91 K HA 0.395 4.613 4.320 -0.169 0.000 0.225 91 K C -0.554 175.965 176.600 -0.135 0.000 1.190 91 K CA 0.300 56.524 56.287 -0.105 0.000 1.152 91 K CB -0.225 32.170 32.500 -0.175 0.000 1.300 91 K HN 0.421 nan 8.250 nan 0.000 0.268 92 Y N 0.001 120.294 120.300 -0.011 0.000 2.960 92 Y HA 0.097 4.545 4.550 -0.171 0.000 0.361 92 Y C -2.240 173.655 175.900 -0.009 0.000 1.318 92 Y CA -2.133 55.963 58.100 -0.007 0.000 1.103 92 Y CB 0.505 38.960 38.460 -0.007 0.000 1.650 92 Y HN 0.117 nan 8.280 nan 0.000 0.436 93 P HA -0.155 nan 4.420 nan 0.000 0.224 93 P C -0.120 177.201 177.300 0.035 0.000 1.138 93 P CA 1.423 64.545 63.100 0.036 0.000 0.780 93 P CB -0.306 31.365 31.700 -0.049 0.000 0.755 94 N N -0.068 118.663 118.700 0.052 0.000 2.421 94 N HA 0.120 4.759 4.740 -0.169 0.000 0.260 94 N C -1.246 174.252 175.510 -0.020 0.000 1.173 94 N CA -0.238 52.821 53.050 0.016 0.000 0.960 94 N CB -0.296 38.206 38.487 0.024 0.000 1.273 94 N HN -0.099 nan 8.380 nan 0.000 0.497 95 c N 3.548 122.118 118.600 -0.050 0.000 2.442 95 c HA 0.773 5.242 4.570 -0.169 0.000 0.335 95 c C -0.161 173.799 174.090 -0.216 0.000 1.134 95 c CA -0.583 55.652 56.329 -0.156 0.000 1.344 95 c CB -0.134 42.340 42.510 -0.060 0.000 1.956 95 c HN 0.839 nan 8.230 nan 0.000 0.438 96 A N 3.489 126.096 122.820 -0.355 0.000 2.374 96 A HA 0.950 5.169 4.320 -0.169 0.000 0.317 96 A C -1.715 175.578 177.584 -0.485 0.000 1.094 96 A CA -0.320 51.563 52.037 -0.256 0.000 0.765 96 A CB 0.956 19.884 19.000 -0.119 0.000 1.268 96 A HN 0.764 nan 8.150 nan 0.000 0.438 97 Y N 0.615 120.930 120.300 0.026 0.000 2.499 97 Y HA 0.511 4.977 4.550 -0.139 0.000 0.347 97 Y C 0.317 176.243 175.900 0.043 0.000 0.987 97 Y CA -0.747 57.376 58.100 0.039 0.000 1.044 97 Y CB 2.264 40.752 38.460 0.048 0.000 1.245 97 Y HN 0.691 nan 8.280 nan 0.000 0.461 98 K N 0.221 120.755 120.400 0.223 0.000 2.221 98 K HA 0.635 4.854 4.320 -0.169 0.000 0.258 98 K C -1.238 175.462 176.600 0.168 0.000 0.944 98 K CA -0.788 55.590 56.287 0.151 0.000 0.823 98 K CB 1.618 34.175 32.500 0.096 0.000 1.113 98 K HN 0.542 nan 8.250 nan 0.000 0.431 99 T N 2.263 116.899 114.554 0.137 0.000 2.762 99 T HA 0.123 4.371 4.350 -0.169 0.000 0.303 99 T C -0.556 174.196 174.700 0.087 0.000 0.977 99 T CA -0.233 61.949 62.100 0.136 0.000 0.961 99 T CB 0.890 69.846 68.868 0.147 0.000 0.944 99 T HN 0.536 nan 8.240 nan 0.000 0.481 100 T N 4.329 118.936 114.554 0.088 0.000 2.767 100 T HA 0.298 4.547 4.350 -0.169 0.000 0.284 100 T C -0.411 174.313 174.700 0.040 0.000 0.973 100 T CA -0.501 61.634 62.100 0.057 0.000 0.996 100 T CB 0.811 69.717 68.868 0.064 0.000 0.927 100 T HN 0.445 nan 8.240 nan 0.000 0.456 101 Q N 2.484 122.286 119.800 0.004 0.000 2.333 101 Q HA 0.659 4.898 4.340 -0.169 0.000 0.265 101 Q C -0.825 175.166 176.000 -0.016 0.000 0.989 101 Q CA -0.567 55.218 55.803 -0.030 0.000 0.842 101 Q CB 1.762 30.438 28.738 -0.103 0.000 1.262 101 Q HN 0.818 nan 8.270 nan 0.000 0.451 102 A N 3.622 126.442 122.820 -0.001 0.000 2.312 102 A HA 0.653 4.872 4.320 -0.169 0.000 0.310 102 A C -0.663 176.928 177.584 0.011 0.000 1.139 102 A CA -0.739 51.306 52.037 0.013 0.000 0.886 102 A CB 0.990 20.010 19.000 0.033 0.000 1.350 102 A HN 0.868 nan 8.150 nan 0.000 0.479 103 N N 0.740 119.455 118.700 0.025 0.000 2.750 103 N HA 0.279 4.918 4.740 -0.169 0.000 0.253 103 N C -1.345 174.199 175.510 0.057 0.000 1.408 103 N CA -0.427 52.645 53.050 0.036 0.000 0.780 103 N CB 1.114 39.617 38.487 0.026 0.000 1.191 103 N HN 0.600 nan 8.380 nan 0.000 0.511 104 K N 0.214 120.653 120.400 0.065 0.000 2.312 104 K HA 0.479 4.698 4.320 -0.169 0.000 0.236 104 K C -0.533 176.129 176.600 0.105 0.000 1.079 104 K CA -0.864 55.464 56.287 0.068 0.000 0.900 104 K CB 0.760 33.266 32.500 0.011 0.000 1.297 104 K HN 0.419 nan 8.250 nan 0.000 0.498 105 H N -0.731 118.378 119.070 0.064 0.000 2.573 105 H HA 0.532 4.997 4.556 -0.151 0.000 0.351 105 H C -0.446 174.921 175.328 0.065 0.000 1.163 105 H CA -1.174 54.911 56.048 0.061 0.000 1.205 105 H CB 1.167 30.949 29.762 0.033 0.000 1.605 105 H HN 0.628 nan 8.280 nan 0.000 0.525 106 I N 1.101 121.743 120.570 0.119 0.000 2.525 106 I HA 0.480 4.548 4.170 -0.169 0.000 0.301 106 I C -1.051 175.105 176.117 0.065 0.000 0.992 106 I CA -1.087 60.234 61.300 0.036 0.000 1.162 106 I CB 1.762 39.905 38.000 0.238 0.000 1.332 106 I HN 0.655 nan 8.210 nan 0.000 0.458 107 I N 6.779 127.252 120.570 -0.161 0.000 2.390 107 I HA 0.356 4.425 4.170 -0.169 0.000 0.283 107 I C 0.006 175.985 176.117 -0.230 0.000 1.016 107 I CA -0.733 60.487 61.300 -0.133 0.000 1.151 107 I CB 1.567 39.479 38.000 -0.147 0.000 1.293 107 I HN 0.547 nan 8.210 nan 0.000 0.458 108 V N 3.211 123.080 119.914 -0.075 0.000 3.019 108 V HA 0.974 4.993 4.120 -0.169 0.000 0.317 108 V C -0.186 175.938 176.094 0.050 0.000 1.094 108 V CA -0.558 61.698 62.300 -0.073 0.000 1.000 108 V CB 1.899 33.679 31.823 -0.070 0.000 1.060 108 V HN 0.690 nan 8.190 nan 0.000 0.443 109 A N 1.316 124.174 122.820 0.064 0.000 2.350 109 A HA 0.841 5.059 4.320 -0.169 0.000 0.324 109 A C -0.462 177.186 177.584 0.107 0.000 1.118 109 A CA -0.428 51.713 52.037 0.173 0.000 0.783 109 A CB 1.121 20.270 19.000 0.248 0.000 1.236 109 A HN 1.266 nan 8.150 nan 0.000 0.457 110 c N 1.459 120.150 118.600 0.151 0.000 2.482 110 c HA 0.674 5.143 4.570 -0.169 0.000 0.317 110 c C -0.546 173.602 174.090 0.096 0.000 1.197 110 c CA -0.771 55.594 56.329 0.061 0.000 1.432 110 c CB 1.333 43.819 42.510 -0.041 0.000 2.062 110 c HN 0.824 nan 8.230 nan 0.000 0.471 111 E N 1.837 122.067 120.200 0.050 0.000 2.070 111 E HA 0.392 4.640 4.350 -0.169 0.000 0.261 111 E C 0.432 177.009 176.600 -0.037 0.000 0.926 111 E CA 0.177 56.593 56.400 0.027 0.000 0.760 111 E CB 1.398 31.109 29.700 0.018 0.000 1.133 111 E HN 0.908 nan 8.360 nan 0.000 0.420 112 G N 2.228 110.975 108.800 -0.087 0.000 2.572 112 G HA2 0.276 4.134 3.960 -0.169 0.000 0.261 112 G HA3 0.276 4.134 3.960 -0.169 0.000 0.261 112 G C 0.698 175.331 174.900 -0.447 0.000 1.197 112 G CA -0.082 44.722 45.100 -0.493 0.000 0.870 112 G HN 0.566 nan 8.290 nan 0.000 0.548 113 N N -1.596 116.778 118.700 -0.543 0.000 2.316 113 N HA -0.040 4.599 4.740 -0.169 0.000 0.330 113 N C -2.055 173.323 175.510 -0.221 0.000 0.973 113 N CA 0.015 52.887 53.050 -0.297 0.000 0.895 113 N CB -1.001 37.386 38.487 -0.166 0.000 2.211 113 N HN 0.482 nan 8.380 nan 0.000 0.955 114 P HA 0.313 nan 4.420 nan 0.000 0.274 114 P C -0.504 176.614 177.300 -0.305 0.000 1.256 114 P CA -0.081 62.859 63.100 -0.266 0.000 0.795 114 P CB 0.179 31.842 31.700 -0.063 0.000 1.038 115 Y N -0.243 120.022 120.300 -0.060 0.000 2.620 115 Y HA 0.291 4.738 4.550 -0.171 0.000 0.330 115 Y C 0.947 176.795 175.900 -0.087 0.000 1.186 115 Y CA -0.072 57.975 58.100 -0.089 0.000 1.467 115 Y CB 0.051 38.432 38.460 -0.132 0.000 1.262 115 Y HN 0.132 nan 8.280 nan 0.000 0.550 116 V N 2.583 122.510 119.914 0.021 0.000 2.668 116 V HA 0.623 4.641 4.120 -0.169 0.000 0.304 116 V C -3.047 173.001 176.094 -0.077 0.000 1.071 116 V CA -2.921 59.361 62.300 -0.031 0.000 0.894 116 V CB 2.156 33.963 31.823 -0.027 0.000 1.008 116 V HN 0.449 nan 8.190 nan 0.000 0.425 117 P HA 0.348 nan 4.420 nan 0.000 0.276 117 P C 0.547 177.664 177.300 -0.305 0.000 1.230 117 P CA 0.212 63.097 63.100 -0.357 0.000 0.776 117 P CB 1.692 32.932 31.700 -0.767 0.000 0.888 118 V N -0.073 119.768 119.914 -0.121 0.000 3.473 118 V HA 0.304 4.322 4.120 -0.169 0.000 0.253 118 V C 0.179 176.460 176.094 0.313 0.000 1.340 118 V CA 0.588 62.949 62.300 0.102 0.000 1.103 118 V CB -0.754 31.131 31.823 0.103 0.000 0.881 118 V HN 0.570 nan 8.190 nan 0.000 0.451 119 H N 0.329 119.517 119.070 0.197 0.000 2.823 119 H HA 0.548 5.009 4.556 -0.158 0.000 0.332 119 H C -1.432 174.092 175.328 0.327 0.000 0.980 119 H CA -1.386 54.835 56.048 0.289 0.000 1.286 119 H CB 1.419 31.268 29.762 0.146 0.000 1.541 119 H HN 0.280 nan 8.280 nan 0.000 0.521 120 F N 5.407 125.135 119.950 -0.369 0.000 2.405 120 F HA 0.227 4.752 4.527 -0.004 0.000 0.358 120 F C 0.362 175.599 175.800 -0.938 0.000 1.151 120 F CA -0.205 57.486 58.000 -0.515 0.000 1.161 120 F CB 0.061 38.605 39.000 -0.759 0.000 1.245 120 F HN 0.776 nan 8.300 nan 0.000 0.545 121 D N 3.966 123.628 120.400 -1.230 0.000 2.018 121 D HA 0.351 4.890 4.640 -0.169 0.000 0.296 121 D C 0.027 175.877 176.300 -0.750 0.000 1.100 121 D CA 0.570 54.218 54.000 -0.586 0.000 0.986 121 D CB 0.288 41.027 40.800 -0.102 0.000 1.127 121 D HN 0.621 nan 8.370 nan 0.000 0.421 122 A N -0.832 121.700 122.820 -0.479 0.000 2.386 122 A HA 0.360 4.579 4.320 -0.169 0.000 0.248 122 A C 0.137 177.340 177.584 -0.636 0.000 1.082 122 A CA 0.271 52.058 52.037 -0.418 0.000 0.789 122 A CB 0.234 19.110 19.000 -0.208 0.000 1.025 122 A HN 0.422 nan 8.150 nan 0.000 0.490 123 S N 1.071 116.571 115.700 -0.334 0.000 3.208 123 S HA 0.517 4.886 4.470 -0.169 0.000 0.195 123 S C 0.015 174.473 174.600 -0.236 0.000 1.394 123 S CA 0.078 58.197 58.200 -0.134 0.000 1.127 123 S CB -1.372 62.013 63.200 0.309 0.000 1.282 123 S HN 1.938 nan 8.310 nan 0.000 0.513 124 V N 0.000 119.621 119.914 -0.488 0.000 2.409 124 V HA 0.000 4.019 4.120 -0.169 0.000 0.244 124 V CA 0.000 62.024 62.300 -0.459 0.000 1.235 124 V CB 0.000 31.650 31.823 -0.288 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556