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 3ikc_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVMTQSPSSL AVSAGEKVTM ScKSSRTRKN YLAWYQQKPG QSPKLLIYWA DATA SEQUENCE STRESGVPDR FTGSGSGTDF TLTISSVQAE DLAVYYcKQS NNLRTFGGGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VcFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TcEATHKTST DATA SEQUENCE SPIVKSFNRN E 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.126 176.117 0.016 0.000 1.063 2 I CA 0.000 61.306 61.300 0.011 0.000 1.566 2 I CB 0.000 38.004 38.000 0.006 0.000 1.214 3 V N 5.951 125.881 119.914 0.026 0.000 2.398 3 V HA 0.513 4.640 4.120 0.012 0.000 0.286 3 V C -0.012 176.108 176.094 0.044 0.000 1.026 3 V CA -0.485 61.835 62.300 0.034 0.000 0.868 3 V CB 1.673 33.518 31.823 0.036 0.000 0.982 3 V HN 0.491 nan 8.190 nan 0.000 0.443 4 M N 3.734 123.362 119.600 0.047 0.000 2.268 4 M HA 0.427 4.915 4.480 0.012 0.000 0.344 4 M C -0.156 176.190 176.300 0.076 0.000 1.106 4 M CA -0.060 55.273 55.300 0.055 0.000 1.010 4 M CB 1.206 33.827 32.600 0.035 0.000 1.649 4 M HN 0.644 nan 8.290 nan 0.000 0.443 5 T N 3.730 118.336 114.554 0.087 0.000 2.840 5 T HA 0.520 4.877 4.350 0.012 0.000 0.287 5 T C -0.678 174.092 174.700 0.117 0.000 0.991 5 T CA -0.389 61.768 62.100 0.095 0.000 0.964 5 T CB 1.222 70.140 68.868 0.082 0.000 0.954 5 T HN 0.702 nan 8.240 nan 0.000 0.438 6 Q N 1.846 121.723 119.800 0.129 0.000 2.241 6 Q HA 0.761 5.108 4.340 0.012 0.000 0.262 6 Q C -1.042 175.042 176.000 0.141 0.000 1.014 6 Q CA -0.926 54.974 55.803 0.161 0.000 0.885 6 Q CB 2.116 30.963 28.738 0.182 0.000 1.311 6 Q HN 0.631 nan 8.270 nan 0.000 0.461 7 S N 0.656 116.451 115.700 0.158 0.000 2.560 7 S HA 0.482 4.960 4.470 0.012 0.000 0.283 7 S C -2.861 171.808 174.600 0.115 0.000 1.141 7 S CA -1.053 57.218 58.200 0.118 0.000 0.902 7 S CB 1.318 64.578 63.200 0.099 0.000 1.104 7 S HN 0.263 nan 8.310 nan 0.000 0.454 8 P HA 0.329 nan 4.420 nan 0.000 0.278 8 P C 0.667 178.012 177.300 0.075 0.000 1.266 8 P CA -0.534 62.608 63.100 0.070 0.000 0.807 8 P CB 0.665 32.397 31.700 0.053 0.000 1.094 9 S N -0.673 115.064 115.700 0.062 0.000 2.402 9 S HA -0.012 4.465 4.470 0.012 0.000 0.229 9 S C 0.697 175.328 174.600 0.052 0.000 1.021 9 S CA 1.029 59.264 58.200 0.057 0.000 0.974 9 S CB -0.814 62.415 63.200 0.049 0.000 0.800 9 S HN 0.678 nan 8.310 nan 0.000 0.484 10 S N 0.471 116.202 115.700 0.052 0.000 2.547 10 S HA 0.710 5.188 4.470 0.012 0.000 0.270 10 S C -1.113 173.520 174.600 0.054 0.000 1.150 10 S CA -0.908 57.325 58.200 0.055 0.000 0.850 10 S CB 1.469 64.698 63.200 0.049 0.000 1.118 10 S HN 1.068 nan 8.310 nan 0.000 0.461 11 L N -0.640 120.619 121.223 0.060 0.000 2.540 11 L HA 1.051 5.398 4.340 0.012 0.000 0.256 11 L C -1.203 175.704 176.870 0.062 0.000 1.001 11 L CA -1.250 53.621 54.840 0.052 0.000 0.843 11 L CB 1.461 43.543 42.059 0.038 0.000 1.436 11 L HN 1.101 nan 8.230 nan 0.000 0.410 12 A N 1.935 124.791 122.820 0.060 0.000 2.343 12 A HA 0.848 5.176 4.320 0.012 0.000 0.308 12 A C -0.612 177.002 177.584 0.050 0.000 1.092 12 A CA -0.184 51.896 52.037 0.072 0.000 0.751 12 A CB 1.617 20.680 19.000 0.106 0.000 1.203 12 A HN 1.555 nan 8.150 nan 0.000 0.452 13 V N 0.057 119.991 119.914 0.035 0.000 3.102 13 V HA 0.859 4.986 4.120 0.012 0.000 0.312 13 V C -0.003 176.092 176.094 0.001 0.000 1.135 13 V CA -0.651 61.656 62.300 0.013 0.000 1.022 13 V CB 1.585 33.403 31.823 -0.009 0.000 1.056 13 V HN 0.778 nan 8.190 nan 0.000 0.436 14 S N 1.464 117.157 115.700 -0.012 0.000 2.617 14 S HA 0.717 5.195 4.470 0.012 0.000 0.269 14 S C 0.510 175.086 174.600 -0.040 0.000 1.292 14 S CA 0.057 58.239 58.200 -0.031 0.000 1.010 14 S CB 1.266 64.449 63.200 -0.029 0.000 0.944 14 S HN 1.653 nan 8.310 nan 0.000 0.536 15 A N 0.789 123.579 122.820 -0.050 0.000 2.540 15 A HA 0.478 4.806 4.320 0.012 0.000 0.239 15 A C 1.500 179.054 177.584 -0.049 0.000 1.061 15 A CA 0.394 52.401 52.037 -0.050 0.000 0.758 15 A CB -1.124 17.845 19.000 -0.052 0.000 0.991 15 A HN 1.747 nan 8.150 nan 0.000 0.502 16 G N 1.591 110.357 108.800 -0.056 0.000 2.234 16 G HA2 -0.196 3.772 3.960 0.012 0.000 0.235 16 G HA3 -0.196 3.772 3.960 0.012 0.000 0.235 16 G C 0.170 175.034 174.900 -0.060 0.000 0.997 16 G CA 0.436 45.502 45.100 -0.056 0.000 0.623 16 G HN 0.855 nan 8.290 nan 0.000 0.514 17 E N 0.580 120.745 120.200 -0.058 0.000 2.371 17 E HA 0.498 4.855 4.350 0.012 0.000 0.257 17 E C 0.348 176.901 176.600 -0.079 0.000 1.134 17 E CA -0.370 55.995 56.400 -0.057 0.000 0.919 17 E CB 0.815 30.489 29.700 -0.043 0.000 1.025 17 E HN 0.316 nan 8.360 nan 0.000 0.438 18 K N 0.944 121.298 120.400 -0.076 0.000 2.098 18 K HA 0.463 4.790 4.320 0.012 0.000 0.261 18 K C -1.369 175.174 176.600 -0.095 0.000 0.987 18 K CA -0.544 55.685 56.287 -0.097 0.000 0.916 18 K CB 1.430 33.879 32.500 -0.084 0.000 1.039 18 K HN 0.235 nan 8.250 nan 0.000 0.455 19 V N 2.123 121.962 119.914 -0.125 0.000 2.971 19 V HA 0.460 4.587 4.120 0.012 0.000 0.309 19 V C -1.489 174.520 176.094 -0.141 0.000 1.130 19 V CA -0.354 61.874 62.300 -0.119 0.000 0.964 19 V CB 2.590 34.337 31.823 -0.127 0.000 1.029 19 V HN 0.955 nan 8.190 nan 0.000 0.427 20 T N 7.284 121.772 114.554 -0.109 0.000 2.848 20 T HA 0.636 4.993 4.350 0.012 0.000 0.285 20 T C -0.669 173.979 174.700 -0.087 0.000 0.995 20 T CA -0.304 61.730 62.100 -0.110 0.000 0.970 20 T CB 1.241 70.069 68.868 -0.066 0.000 0.976 20 T HN 0.606 nan 8.240 nan 0.000 0.441 21 M N 2.142 121.668 119.600 -0.124 0.000 2.393 21 M HA 0.486 4.974 4.480 0.012 0.000 0.316 21 M C -0.202 176.159 176.300 0.102 0.000 1.087 21 M CA -0.663 54.619 55.300 -0.030 0.000 0.937 21 M CB 2.195 34.747 32.600 -0.080 0.000 1.668 21 M HN 0.402 nan 8.290 nan 0.000 0.438 22 S N 1.192 117.011 115.700 0.199 0.000 2.578 22 S HA 0.585 5.062 4.470 0.012 0.000 0.283 22 S C -1.112 173.729 174.600 0.402 0.000 1.195 22 S CA -0.725 57.639 58.200 0.272 0.000 1.050 22 S CB 1.453 64.752 63.200 0.165 0.000 1.012 22 S HN 0.838 nan 8.310 nan 0.000 0.511 23 c N 3.971 122.832 118.600 0.434 0.000 2.446 23 c HA 0.708 5.286 4.570 0.012 0.000 0.329 23 c C -0.756 173.510 174.090 0.294 0.000 1.166 23 c CA -0.699 55.821 56.329 0.318 0.000 1.341 23 c CB 0.159 42.767 42.510 0.163 0.000 1.970 23 c HN 1.003 nan 8.230 nan 0.000 0.452 24 K N 3.601 124.121 120.400 0.200 0.000 2.371 24 K HA 0.775 5.102 4.320 0.012 0.000 0.251 24 K C -0.467 176.223 176.600 0.150 0.000 0.934 24 K CA -0.093 56.298 56.287 0.173 0.000 0.798 24 K CB 1.782 34.347 32.500 0.109 0.000 1.204 24 K HN 0.863 nan 8.250 nan 0.000 0.427 25 S N 0.814 116.612 115.700 0.163 0.000 2.532 25 S HA 0.180 4.657 4.470 0.012 0.000 0.301 25 S C 0.729 175.381 174.600 0.087 0.000 1.083 25 S CA -0.490 57.785 58.200 0.124 0.000 1.025 25 S CB 1.630 64.925 63.200 0.158 0.000 1.056 25 S HN 0.671 nan 8.310 nan 0.000 0.494 26 S N 1.636 117.373 115.700 0.062 0.000 2.507 26 S HA -0.081 4.396 4.470 0.012 0.000 0.235 26 S C 1.410 176.034 174.600 0.040 0.000 0.988 26 S CA 0.773 59.000 58.200 0.045 0.000 0.944 26 S CB -0.809 62.412 63.200 0.035 0.000 0.762 26 S HN 1.213 nan 8.310 nan 0.000 0.526 27 R N -0.120 120.358 120.500 -0.036 0.000 1.354 27 R HA -0.267 4.080 4.340 0.012 0.000 0.055 27 R C 1.394 177.690 176.300 -0.007 0.000 0.949 27 R CA 2.322 58.412 56.100 -0.017 0.000 1.971 27 R CB -2.784 27.510 30.300 -0.009 0.000 0.284 27 R HN 0.599 nan 8.270 nan 0.000 0.723 28 T N -0.667 113.891 114.554 0.007 0.000 3.067 28 T HA 0.221 4.579 4.350 0.012 0.000 0.261 28 T C 0.806 175.481 174.700 -0.041 0.000 1.110 28 T CA 0.706 62.814 62.100 0.013 0.000 1.113 28 T CB -0.113 68.831 68.868 0.126 0.000 0.917 28 T HN 0.525 nan 8.240 nan 0.000 0.499 29 R N 0.543 121.026 120.500 -0.028 0.000 3.770 29 R HA -0.116 4.231 4.340 0.012 0.000 0.305 29 R C -0.789 175.481 176.300 -0.049 0.000 1.184 29 R CA 0.769 56.847 56.100 -0.037 0.000 0.823 29 R CB -2.064 28.209 30.300 -0.046 0.000 1.285 29 R HN 0.529 nan 8.270 nan 0.000 0.499 30 K N 0.419 120.812 120.400 -0.012 0.000 2.328 30 K HA 0.369 4.697 4.320 0.012 0.000 0.246 30 K C -0.429 176.313 176.600 0.235 0.000 0.955 30 K CA -0.945 55.328 56.287 -0.023 0.000 0.817 30 K CB 1.260 33.492 32.500 -0.446 0.000 1.208 30 K HN -0.032 nan 8.250 nan 0.000 0.432 31 N N 1.204 120.064 118.700 0.267 0.000 2.444 31 N HA 0.130 4.877 4.740 0.012 0.000 0.271 31 N C -1.091 174.712 175.510 0.489 0.000 1.069 31 N CA -0.259 53.007 53.050 0.360 0.000 0.965 31 N CB 0.381 39.096 38.487 0.380 0.000 1.092 31 N HN 0.449 nan 8.380 nan 0.000 0.476 32 Y N 2.335 122.708 120.300 0.122 0.000 2.826 32 Y HA 0.248 4.802 4.550 0.006 0.000 0.371 32 Y C -0.265 175.582 175.900 -0.088 0.000 1.252 32 Y CA -0.718 57.452 58.100 0.117 0.000 1.813 32 Y CB 0.154 38.673 38.460 0.099 0.000 1.913 32 Y HN 0.357 nan 8.280 nan 0.000 0.447 33 L N 1.523 122.692 121.223 -0.091 0.000 2.385 33 L HA 0.892 5.239 4.340 0.012 0.000 0.273 33 L C -0.910 175.797 176.870 -0.272 0.000 0.990 33 L CA -0.426 54.198 54.840 -0.359 0.000 0.821 33 L CB 1.404 42.913 42.059 -0.916 0.000 1.279 33 L HN 0.201 nan 8.230 nan 0.000 0.412 34 A N 3.540 126.181 122.820 -0.297 0.000 2.380 34 A HA 0.793 5.121 4.320 0.012 0.000 0.315 34 A C -2.088 175.292 177.584 -0.341 0.000 1.101 34 A CA -0.471 51.424 52.037 -0.236 0.000 0.771 34 A CB 0.854 19.732 19.000 -0.203 0.000 1.287 34 A HN 0.733 nan 8.150 nan 0.000 0.436 35 W N 0.479 121.692 121.300 -0.146 0.000 2.532 35 W HA 0.643 5.311 4.660 0.013 0.000 0.321 35 W C -1.163 175.269 176.519 -0.145 0.000 1.037 35 W CA 0.113 57.456 57.345 -0.002 0.000 1.220 35 W CB 1.330 30.815 29.460 0.041 0.000 1.361 35 W HN 0.594 nan 8.180 nan 0.000 0.468 36 Y N 1.326 121.874 120.300 0.412 0.000 2.468 36 Y HA 0.381 4.935 4.550 0.007 0.000 0.342 36 Y C 0.062 176.134 175.900 0.287 0.000 1.021 36 Y CA -1.323 56.958 58.100 0.301 0.000 1.079 36 Y CB 1.942 40.569 38.460 0.277 0.000 1.226 36 Y HN 0.296 nan 8.280 nan 0.000 0.460 37 Q N 2.686 122.644 119.800 0.264 0.000 2.322 37 Q HA 0.345 4.693 4.340 0.012 0.000 0.265 37 Q C -1.472 174.523 176.000 -0.009 0.000 0.985 37 Q CA -0.805 54.988 55.803 -0.016 0.000 0.849 37 Q CB 1.516 30.222 28.738 -0.053 0.000 1.274 37 Q HN 0.783 nan 8.270 nan 0.000 0.449 38 Q N 4.016 123.766 119.800 -0.084 0.000 2.347 38 Q HA 0.309 4.657 4.340 0.012 0.000 0.265 38 Q C -1.289 174.671 176.000 -0.067 0.000 1.024 38 Q CA -0.476 55.321 55.803 -0.010 0.000 0.731 38 Q CB 1.172 29.976 28.738 0.109 0.000 1.245 38 Q HN 0.514 nan 8.270 nan 0.000 0.472 39 K N 3.563 123.931 120.400 -0.052 0.000 2.202 39 K HA 0.345 4.673 4.320 0.012 0.000 0.264 39 K C -2.398 174.195 176.600 -0.012 0.000 1.010 39 K CA -1.729 54.535 56.287 -0.038 0.000 0.940 39 K CB 0.310 32.797 32.500 -0.021 0.000 0.983 39 K HN 0.391 nan 8.250 nan 0.000 0.475 40 P HA -0.108 nan 4.420 nan 0.000 0.263 40 P C 0.511 177.817 177.300 0.010 0.000 1.175 40 P CA 0.903 64.011 63.100 0.014 0.000 0.761 40 P CB 0.307 32.023 31.700 0.026 0.000 0.794 41 G N 1.168 109.973 108.800 0.010 0.000 2.180 41 G HA2 -0.288 3.680 3.960 0.012 0.000 0.263 41 G HA3 -0.288 3.680 3.960 0.012 0.000 0.263 41 G C 0.053 174.950 174.900 -0.005 0.000 0.989 41 G CA 0.147 45.249 45.100 0.003 0.000 0.692 41 G HN 0.610 nan 8.290 nan 0.000 0.526 42 Q N -0.651 119.145 119.800 -0.007 0.000 2.416 42 Q HA 0.629 4.976 4.340 0.012 0.000 0.279 42 Q C -0.181 175.808 176.000 -0.019 0.000 1.101 42 Q CA -0.650 55.146 55.803 -0.011 0.000 0.830 42 Q CB 1.755 30.489 28.738 -0.007 0.000 1.402 42 Q HN 0.222 nan 8.270 nan 0.000 0.445 43 S N 1.783 117.471 115.700 -0.021 0.000 2.603 43 S HA 0.342 4.820 4.470 0.012 0.000 0.268 43 S C -2.312 172.281 174.600 -0.012 0.000 1.317 43 S CA -0.943 57.238 58.200 -0.032 0.000 1.012 43 S CB 0.329 63.511 63.200 -0.029 0.000 0.926 43 S HN 0.338 nan 8.310 nan 0.000 0.539 44 P HA 0.232 nan 4.420 nan 0.000 0.271 44 P C -0.747 176.627 177.300 0.124 0.000 1.218 44 P CA -0.274 62.854 63.100 0.047 0.000 0.780 44 P CB 0.397 32.069 31.700 -0.047 0.000 0.901 45 K N 2.873 123.382 120.400 0.181 0.000 2.378 45 K HA 0.411 4.739 4.320 0.012 0.000 0.252 45 K C -1.074 175.634 176.600 0.179 0.000 0.931 45 K CA -1.020 55.361 56.287 0.157 0.000 0.794 45 K CB 1.155 33.689 32.500 0.056 0.000 1.181 45 K HN 0.241 nan 8.250 nan 0.000 0.425 46 L N 5.483 126.766 121.223 0.100 0.000 2.410 46 L HA 0.139 4.486 4.340 0.012 0.000 0.273 46 L C -0.029 176.765 176.870 -0.126 0.000 1.152 46 L CA 0.535 55.270 54.840 -0.176 0.000 0.855 46 L CB 0.439 42.388 42.059 -0.182 0.000 1.129 46 L HN 0.882 nan 8.230 nan 0.000 0.463 47 L N 4.606 125.739 121.223 -0.151 0.000 2.590 47 L HA 0.319 4.666 4.340 0.012 0.000 0.181 47 L C -0.077 176.771 176.870 -0.036 0.000 1.134 47 L CA -0.123 54.653 54.840 -0.106 0.000 0.850 47 L CB 0.147 42.120 42.059 -0.143 0.000 1.172 47 L HN 0.422 nan 8.230 nan 0.000 0.498 48 I N 0.278 120.859 120.570 0.017 0.000 2.509 48 I HA 0.304 4.481 4.170 0.012 0.000 0.293 48 I C -0.967 175.171 176.117 0.035 0.000 1.020 48 I CA -0.586 60.734 61.300 0.034 0.000 1.088 48 I CB 1.461 39.556 38.000 0.157 0.000 1.267 48 I HN 0.075 nan 8.210 nan 0.000 0.430 49 Y N 2.211 122.459 120.300 -0.087 0.000 2.570 49 Y HA 0.596 5.159 4.550 0.023 0.000 0.345 49 Y C -0.548 175.341 175.900 -0.018 0.000 1.014 49 Y CA -1.555 56.427 58.100 -0.195 0.000 1.063 49 Y CB 0.879 39.089 38.460 -0.417 0.000 1.272 49 Y HN 0.577 nan 8.280 nan 0.000 0.477 50 W N 1.702 123.011 121.300 0.015 0.000 5.121 50 W HA -0.272 4.384 4.660 -0.006 0.000 0.372 50 W C 1.127 177.629 176.519 -0.028 0.000 1.394 50 W CA 2.343 59.668 57.345 -0.034 0.000 0.885 50 W CB -1.876 27.569 29.460 -0.025 0.000 2.520 50 W HN 1.618 nan 8.180 nan 0.000 1.455 51 A N -2.339 120.577 122.820 0.160 0.000 2.617 51 A HA -0.403 3.924 4.320 0.012 0.000 0.236 51 A C 1.617 179.322 177.584 0.202 0.000 0.551 51 A CA 3.781 55.928 52.037 0.184 0.000 1.144 51 A CB -1.962 17.200 19.000 0.269 0.000 1.384 51 A HN 1.507 nan 8.150 nan 0.000 0.694 52 S N -2.772 112.996 115.700 0.114 0.000 2.817 52 S HA 0.412 4.889 4.470 0.012 0.000 0.262 52 S C 0.249 174.827 174.600 -0.037 0.000 1.051 52 S CA 0.961 59.198 58.200 0.061 0.000 1.185 52 S CB 0.161 63.407 63.200 0.077 0.000 1.152 52 S HN 0.928 nan 8.310 nan 0.000 0.653 53 T N 3.477 117.936 114.554 -0.160 0.000 2.743 53 T HA 0.374 4.732 4.350 0.012 0.000 0.293 53 T C -0.242 174.199 174.700 -0.431 0.000 0.945 53 T CA -0.339 61.552 62.100 -0.348 0.000 1.030 53 T CB 0.935 69.447 68.868 -0.593 0.000 0.912 53 T HN 0.319 nan 8.240 nan 0.000 0.483 54 R N 2.516 122.897 120.500 -0.198 0.000 2.390 54 R HA 0.207 4.555 4.340 0.012 0.000 0.291 54 R C 0.235 176.527 176.300 -0.014 0.000 1.070 54 R CA -0.564 55.485 56.100 -0.085 0.000 1.014 54 R CB 0.606 30.901 30.300 -0.009 0.000 1.007 54 R HN 0.576 nan 8.270 nan 0.000 0.466 55 E N 2.025 122.271 120.200 0.077 0.000 2.373 55 E HA 0.045 4.403 4.350 0.012 0.000 0.263 55 E C -0.851 175.802 176.600 0.088 0.000 1.073 55 E CA -0.053 56.457 56.400 0.183 0.000 0.894 55 E CB 0.930 30.706 29.700 0.127 0.000 1.008 55 E HN 0.516 nan 8.360 nan 0.000 0.420 56 S N 2.547 118.297 115.700 0.083 0.000 2.784 56 S HA 0.289 4.767 4.470 0.012 0.000 0.322 56 S C 1.082 175.699 174.600 0.029 0.000 1.234 56 S CA 0.697 58.925 58.200 0.047 0.000 1.064 56 S CB -0.162 63.056 63.200 0.030 0.000 0.787 56 S HN 0.915 nan 8.310 nan 0.000 0.506 57 G N 1.912 110.730 108.800 0.029 0.000 2.279 57 G HA2 -0.263 3.704 3.960 0.012 0.000 0.223 57 G HA3 -0.263 3.704 3.960 0.012 0.000 0.223 57 G C 0.143 175.062 174.900 0.030 0.000 1.015 57 G CA -0.169 44.946 45.100 0.025 0.000 0.621 57 G HN 0.800 nan 8.290 nan 0.000 0.506 58 V N 3.410 123.338 119.914 0.023 0.000 2.637 58 V HA 0.422 4.549 4.120 0.012 0.000 0.296 58 V C -1.269 174.884 176.094 0.098 0.000 1.046 58 V CA -0.749 61.565 62.300 0.024 0.000 1.066 58 V CB 1.016 32.812 31.823 -0.044 0.000 0.968 58 V HN 0.250 nan 8.190 nan 0.000 0.483 59 P HA 0.229 nan 4.420 nan 0.000 0.274 59 P C 0.343 177.749 177.300 0.176 0.000 1.231 59 P CA -0.409 62.794 63.100 0.173 0.000 0.790 59 P CB 0.581 32.393 31.700 0.186 0.000 0.951 60 D N 0.860 121.309 120.400 0.081 0.000 2.218 60 D HA -0.229 4.419 4.640 0.012 0.000 0.194 60 D C 1.695 177.997 176.300 0.003 0.000 1.007 60 D CA 1.537 55.559 54.000 0.037 0.000 0.879 60 D CB -0.233 40.570 40.800 0.005 0.000 0.918 60 D HN 0.400 nan 8.370 nan 0.000 0.449 61 R N -0.896 119.574 120.500 -0.049 0.000 2.159 61 R HA -0.076 4.271 4.340 0.012 0.000 0.237 61 R C 0.268 176.327 176.300 -0.400 0.000 1.131 61 R CA 0.430 56.375 56.100 -0.257 0.000 0.982 61 R CB -0.235 29.832 30.300 -0.388 0.000 0.868 61 R HN 0.187 nan 8.270 nan 0.000 0.453 62 F N 0.137 120.040 119.950 -0.078 0.000 2.410 62 F HA 0.284 4.820 4.527 0.015 0.000 0.349 62 F C 0.233 175.965 175.800 -0.114 0.000 1.117 62 F CA -0.364 57.565 58.000 -0.119 0.000 1.104 62 F CB 1.865 40.805 39.000 -0.099 0.000 1.122 62 F HN -0.292 nan 8.300 nan 0.000 0.483 63 T N 2.023 116.575 114.554 -0.004 0.000 2.928 63 T HA 0.568 4.926 4.350 0.012 0.000 0.296 63 T C -0.106 174.546 174.700 -0.080 0.000 1.000 63 T CA -0.928 61.153 62.100 -0.031 0.000 0.989 63 T CB 1.610 70.451 68.868 -0.046 0.000 1.005 63 T HN 0.814 nan 8.240 nan 0.000 0.442 64 G N 1.901 110.682 108.800 -0.032 0.000 2.335 64 G HA2 0.598 4.565 3.960 0.012 0.000 0.316 64 G HA3 0.598 4.565 3.960 0.012 0.000 0.316 64 G C -0.187 174.774 174.900 0.102 0.000 1.129 64 G CA -0.527 44.581 45.100 0.013 0.000 0.899 64 G HN 0.809 nan 8.290 nan 0.000 0.448 65 S N 0.726 116.515 115.700 0.149 0.000 2.745 65 S HA 0.976 5.454 4.470 0.012 0.000 0.306 65 S C 0.142 174.914 174.600 0.286 0.000 1.137 65 S CA -0.271 58.027 58.200 0.164 0.000 0.900 65 S CB 1.853 65.100 63.200 0.077 0.000 1.176 65 S HN 2.392 nan 8.310 nan 0.000 0.520 66 G N -0.509 108.403 108.800 0.187 0.000 2.497 66 G HA2 0.372 4.339 3.960 0.012 0.000 0.686 66 G HA3 0.372 4.339 3.960 0.012 0.000 0.686 66 G C -0.652 174.288 174.900 0.067 0.000 1.288 66 G CA -0.241 44.901 45.100 0.070 0.000 0.899 66 G HN 1.640 nan 8.290 nan 0.000 0.608 67 S N -0.708 114.826 115.700 -0.276 0.000 2.537 67 S HA 0.852 5.330 4.470 0.012 0.000 0.271 67 S C 0.949 175.367 174.600 -0.303 0.000 1.148 67 S CA 1.402 59.546 58.200 -0.092 0.000 0.868 67 S CB 1.045 64.253 63.200 0.013 0.000 1.115 67 S HN 2.987 nan 8.310 nan 0.000 0.461 68 G N 2.647 111.427 108.800 -0.034 0.000 3.031 68 G HA2 -0.309 3.658 3.960 0.012 0.000 0.289 68 G HA3 -0.309 3.658 3.960 0.012 0.000 0.289 68 G C 0.816 175.710 174.900 -0.010 0.000 1.393 68 G CA 1.309 46.397 45.100 -0.019 0.000 1.010 68 G HN 1.970 nan 8.290 nan 0.000 0.579 69 T N -2.281 112.163 114.554 -0.183 0.000 3.043 69 T HA 0.508 4.866 4.350 0.012 0.000 0.272 69 T C -0.231 174.351 174.700 -0.198 0.000 0.990 69 T CA 1.064 63.135 62.100 -0.048 0.000 0.897 69 T CB 0.852 69.724 68.868 0.007 0.000 1.111 69 T HN 0.382 nan 8.240 nan 0.000 0.529 70 D N 0.974 121.021 120.400 -0.588 0.000 2.471 70 D HA 0.625 5.272 4.640 0.012 0.000 0.245 70 D C -1.248 174.662 176.300 -0.649 0.000 1.116 70 D CA -0.320 53.439 54.000 -0.402 0.000 0.853 70 D CB 0.965 41.640 40.800 -0.208 0.000 1.123 70 D HN 0.248 nan 8.370 nan 0.000 0.540 71 F N 0.252 120.299 119.950 0.162 0.000 2.611 71 F HA 0.695 5.232 4.527 0.016 0.000 0.324 71 F C 0.506 176.508 175.800 0.337 0.000 1.061 71 F CA -0.704 57.447 58.000 0.251 0.000 0.954 71 F CB 2.300 41.476 39.000 0.294 0.000 1.301 71 F HN -0.102 nan 8.300 nan 0.000 0.482 72 T N 2.376 117.240 114.554 0.517 0.000 2.993 72 T HA 0.485 4.843 4.350 0.012 0.000 0.312 72 T C -1.875 172.761 174.700 -0.107 0.000 1.115 72 T CA -0.468 61.768 62.100 0.228 0.000 1.027 72 T CB 1.896 70.813 68.868 0.082 0.000 1.116 72 T HN 0.439 nan 8.240 nan 0.000 0.464 73 L N 3.002 123.846 121.223 -0.632 0.000 2.296 73 L HA 0.755 5.102 4.340 0.012 0.000 0.286 73 L C -0.454 176.124 176.870 -0.486 0.000 1.023 73 L CA 0.219 54.500 54.840 -0.932 0.000 0.812 73 L CB 1.372 42.333 42.059 -1.830 0.000 1.223 73 L HN 0.656 nan 8.230 nan 0.000 0.421 74 T N 6.386 120.740 114.554 -0.332 0.000 2.829 74 T HA 0.612 4.969 4.350 0.012 0.000 0.280 74 T C -0.247 174.286 174.700 -0.279 0.000 0.999 74 T CA -0.187 61.765 62.100 -0.248 0.000 0.983 74 T CB 1.078 69.847 68.868 -0.166 0.000 0.968 74 T HN 0.434 nan 8.240 nan 0.000 0.446 75 I N 3.035 123.416 120.570 -0.315 0.000 2.390 75 I HA 0.170 4.347 4.170 0.012 0.000 0.283 75 I C 1.656 177.587 176.117 -0.311 0.000 1.016 75 I CA -0.584 60.454 61.300 -0.438 0.000 1.151 75 I CB 1.663 39.355 38.000 -0.513 0.000 1.293 75 I HN 0.788 nan 8.210 nan 0.000 0.458 76 S N 3.393 118.924 115.700 -0.282 0.000 2.387 76 S HA -0.152 4.325 4.470 0.012 0.000 0.230 76 S C 0.893 175.393 174.600 -0.167 0.000 1.035 76 S CA 1.066 59.154 58.200 -0.187 0.000 1.014 76 S CB -0.052 63.054 63.200 -0.156 0.000 0.836 76 S HN 0.652 nan 8.310 nan 0.000 0.466 77 S N 0.392 115.969 115.700 -0.204 0.000 2.599 77 S HA 0.457 4.934 4.470 0.012 0.000 0.269 77 S C -0.733 173.760 174.600 -0.178 0.000 1.135 77 S CA -0.487 57.620 58.200 -0.155 0.000 1.027 77 S CB 1.067 64.197 63.200 -0.117 0.000 1.129 77 S HN 1.067 nan 8.310 nan 0.000 0.458 78 V N 3.363 123.189 119.914 -0.146 0.000 2.649 78 V HA 0.803 4.930 4.120 0.012 0.000 0.292 78 V C -0.346 175.703 176.094 -0.076 0.000 1.055 78 V CA 0.199 62.424 62.300 -0.126 0.000 1.023 78 V CB 1.346 33.116 31.823 -0.089 0.000 0.992 78 V HN 0.886 nan 8.190 nan 0.000 0.480 79 Q N 3.054 122.826 119.800 -0.046 0.000 2.633 79 Q HA 0.814 5.162 4.340 0.012 0.000 0.292 79 Q C 0.982 176.985 176.000 0.005 0.000 1.089 79 Q CA 0.039 55.830 55.803 -0.021 0.000 0.811 79 Q CB 1.734 30.464 28.738 -0.013 0.000 1.472 79 Q HN 0.940 nan 8.270 nan 0.000 0.464 80 A N 0.133 122.952 122.820 -0.002 0.000 2.015 80 A HA -0.158 4.169 4.320 0.012 0.000 0.219 80 A C 1.189 178.785 177.584 0.021 0.000 1.163 80 A CA 1.793 53.827 52.037 -0.005 0.000 0.646 80 A CB -0.408 18.579 19.000 -0.021 0.000 0.806 80 A HN 0.742 nan 8.150 nan 0.000 0.448 81 E N 0.604 120.831 120.200 0.045 0.000 2.347 81 E HA -0.100 4.258 4.350 0.012 0.000 0.196 81 E C 0.779 177.447 176.600 0.113 0.000 1.008 81 E CA 1.034 57.476 56.400 0.070 0.000 0.852 81 E CB -0.140 29.612 29.700 0.086 0.000 0.783 81 E HN 0.523 nan 8.360 nan 0.000 0.505 82 D N 0.126 120.613 120.400 0.145 0.000 2.347 82 D HA -0.036 4.612 4.640 0.012 0.000 0.215 82 D C -0.062 176.372 176.300 0.223 0.000 0.976 82 D CA 0.182 54.337 54.000 0.259 0.000 0.884 82 D CB -0.035 40.914 40.800 0.248 0.000 0.915 82 D HN 0.091 nan 8.370 nan 0.000 0.526 83 L N 1.074 122.365 121.223 0.114 0.000 2.737 83 L HA 0.189 4.537 4.340 0.012 0.000 0.275 83 L C 0.517 177.400 176.870 0.021 0.000 1.179 83 L CA 0.168 55.051 54.840 0.072 0.000 0.970 83 L CB -1.144 40.931 42.059 0.027 0.000 1.268 83 L HN 0.016 nan 8.230 nan 0.000 0.485 84 A N 3.207 126.017 122.820 -0.017 0.000 2.549 84 A HA 0.628 4.955 4.320 0.012 0.000 0.291 84 A C -1.360 176.071 177.584 -0.254 0.000 1.034 84 A CA -0.695 51.220 52.037 -0.204 0.000 0.655 84 A CB 0.577 19.308 19.000 -0.449 0.000 1.299 84 A HN 0.118 nan 8.150 nan 0.000 0.427 85 V N 1.041 120.784 119.914 -0.285 0.000 2.509 85 V HA 0.456 4.583 4.120 0.012 0.000 0.284 85 V C -1.029 174.761 176.094 -0.506 0.000 1.047 85 V CA -0.041 62.069 62.300 -0.317 0.000 0.952 85 V CB 0.842 32.473 31.823 -0.320 0.000 0.988 85 V HN 0.673 nan 8.190 nan 0.000 0.469 86 Y N 3.985 124.188 120.300 -0.162 0.000 2.331 86 Y HA 0.573 5.130 4.550 0.011 0.000 0.338 86 Y C -0.382 175.520 175.900 0.003 0.000 0.976 86 Y CA -0.472 57.657 58.100 0.049 0.000 1.137 86 Y CB 1.165 39.740 38.460 0.192 0.000 1.172 86 Y HN 0.521 nan 8.280 nan 0.000 0.478 87 Y N 2.143 122.717 120.300 0.458 0.000 2.377 87 Y HA 0.512 5.069 4.550 0.013 0.000 0.339 87 Y C 0.232 176.295 175.900 0.273 0.000 1.011 87 Y CA -1.215 57.092 58.100 0.346 0.000 1.093 87 Y CB 1.307 39.926 38.460 0.265 0.000 1.201 87 Y HN 0.718 nan 8.280 nan 0.000 0.455 88 c N 2.395 121.046 118.600 0.085 0.000 2.366 88 c HA 0.810 5.387 4.570 0.012 0.000 0.345 88 c C -0.627 173.381 174.090 -0.136 0.000 1.209 88 c CA -1.064 54.993 56.329 -0.453 0.000 2.050 88 c CB 0.973 42.852 42.510 -1.050 0.000 2.359 88 c HN 0.933 nan 8.230 nan 0.000 0.527 89 K N 2.496 122.744 120.400 -0.252 0.000 2.565 89 K HA 0.357 4.684 4.320 0.012 0.000 0.249 89 K C -0.862 175.561 176.600 -0.296 0.000 0.958 89 K CA -0.013 56.070 56.287 -0.340 0.000 0.806 89 K CB 1.634 33.816 32.500 -0.530 0.000 1.194 89 K HN 0.990 nan 8.250 nan 0.000 0.434 90 Q N 1.490 121.138 119.800 -0.253 0.000 2.293 90 Q HA 0.269 4.616 4.340 0.012 0.000 0.251 90 Q C -0.104 175.826 176.000 -0.116 0.000 0.930 90 Q CA -0.024 55.687 55.803 -0.154 0.000 0.893 90 Q CB 1.593 30.276 28.738 -0.091 0.000 1.215 90 Q HN 0.474 nan 8.270 nan 0.000 0.425 91 S N 0.731 116.435 115.700 0.007 0.000 3.009 91 S HA 0.170 4.647 4.470 0.012 0.000 0.254 91 S C 0.376 175.106 174.600 0.218 0.000 1.004 91 S CA -0.302 57.936 58.200 0.064 0.000 1.119 91 S CB -0.132 63.087 63.200 0.032 0.000 1.075 91 S HN 0.641 nan 8.310 nan 0.000 0.618 92 N N 3.231 122.012 118.700 0.136 0.000 2.250 92 N HA 0.035 4.783 4.740 0.012 0.000 0.181 92 N C 0.152 175.642 175.510 -0.032 0.000 1.017 92 N CA 0.870 53.908 53.050 -0.021 0.000 0.866 92 N CB -0.161 38.263 38.487 -0.104 0.000 0.985 92 N HN 0.739 nan 8.380 nan 0.000 0.429 93 N N 0.217 118.913 118.700 -0.008 0.000 2.617 93 N HA 0.223 4.970 4.740 0.012 0.000 0.263 93 N C -0.494 175.011 175.510 -0.008 0.000 1.074 93 N CA -0.244 52.799 53.050 -0.011 0.000 0.841 93 N CB 0.497 38.973 38.487 -0.017 0.000 1.221 93 N HN 0.014 nan 8.380 nan 0.000 0.529 94 L N 0.219 121.441 121.223 -0.001 0.000 7.187 94 L HA -0.355 3.993 4.340 0.012 0.000 0.053 94 L C -0.661 176.188 176.870 -0.035 0.000 1.569 94 L CA 0.893 55.725 54.840 -0.013 0.000 1.592 94 L CB -0.848 41.201 42.059 -0.016 0.000 2.792 94 L HN 0.575 nan 8.230 nan 0.000 1.114 95 R N -0.964 119.495 120.500 -0.069 0.000 2.604 95 R HA 0.691 5.039 4.340 0.012 0.000 0.281 95 R C -1.463 174.735 176.300 -0.170 0.000 1.020 95 R CA -0.384 55.626 56.100 -0.150 0.000 0.899 95 R CB 2.190 32.364 30.300 -0.211 0.000 1.205 95 R HN 0.467 nan 8.270 nan 0.000 0.450 96 T N 2.438 116.853 114.554 -0.230 0.000 2.928 96 T HA 0.488 4.845 4.350 0.012 0.000 0.296 96 T C -0.923 173.635 174.700 -0.236 0.000 1.000 96 T CA -0.597 61.408 62.100 -0.158 0.000 0.989 96 T CB 0.638 69.472 68.868 -0.058 0.000 1.005 96 T HN 0.182 nan 8.240 nan 0.000 0.442 97 F N 1.617 121.533 119.950 -0.057 0.000 2.375 97 F HA 0.602 5.137 4.527 0.014 0.000 0.333 97 F C 1.420 177.226 175.800 0.011 0.000 1.104 97 F CA -0.104 57.867 58.000 -0.049 0.000 1.149 97 F CB 0.824 39.750 39.000 -0.124 0.000 1.190 97 F HN 0.711 nan 8.300 nan 0.000 0.533 98 G N 0.504 109.460 108.800 0.260 0.000 2.621 98 G HA2 0.376 4.344 3.960 0.012 0.000 0.271 98 G HA3 0.376 4.344 3.960 0.012 0.000 0.271 98 G C 0.998 176.075 174.900 0.294 0.000 1.236 98 G CA -0.268 44.957 45.100 0.208 0.000 0.958 98 G HN 0.884 nan 8.290 nan 0.000 0.512 99 G N -1.609 107.325 108.800 0.225 0.000 2.511 99 G HA2 0.462 4.429 3.960 0.012 0.000 0.217 99 G HA3 0.462 4.429 3.960 0.012 0.000 0.217 99 G C 0.942 175.993 174.900 0.253 0.000 1.133 99 G CA 0.998 46.233 45.100 0.225 0.000 0.792 99 G HN 1.994 nan 8.290 nan 0.000 0.539 100 G N -2.011 106.886 108.800 0.162 0.000 2.697 100 G HA2 0.192 4.159 3.960 0.012 0.000 0.686 100 G HA3 0.192 4.159 3.960 0.012 0.000 0.686 100 G C -0.686 174.187 174.900 -0.045 0.000 1.179 100 G CA -0.372 44.628 45.100 -0.167 0.000 0.765 100 G HN 0.521 nan 8.290 nan 0.000 0.649 101 T N 1.793 116.333 114.554 -0.023 0.000 2.809 101 T HA 0.529 4.886 4.350 0.012 0.000 0.284 101 T C 0.259 175.005 174.700 0.076 0.000 0.992 101 T CA -0.545 61.602 62.100 0.078 0.000 0.957 101 T CB 1.507 70.476 68.868 0.169 0.000 0.942 101 T HN 0.705 nan 8.240 nan 0.000 0.439 102 K N 3.485 123.917 120.400 0.054 0.000 2.258 102 K HA 0.445 4.772 4.320 0.012 0.000 0.284 102 K C -0.812 175.864 176.600 0.126 0.000 1.051 102 K CA -0.760 55.564 56.287 0.062 0.000 0.923 102 K CB 0.489 33.012 32.500 0.039 0.000 1.046 102 K HN 0.301 nan 8.250 nan 0.000 0.474 103 L N 5.089 126.423 121.223 0.185 0.000 2.265 103 L HA 0.306 4.653 4.340 0.012 0.000 0.289 103 L C -0.918 176.034 176.870 0.136 0.000 1.033 103 L CA 0.254 55.211 54.840 0.195 0.000 0.814 103 L CB 0.950 43.216 42.059 0.345 0.000 1.203 103 L HN 0.695 nan 8.230 nan 0.000 0.423 104 E N 5.349 125.614 120.200 0.109 0.000 2.263 104 E HA 0.506 4.863 4.350 0.012 0.000 0.264 104 E C -1.008 175.643 176.600 0.085 0.000 0.923 104 E CA -0.891 55.573 56.400 0.106 0.000 0.802 104 E CB 2.540 32.322 29.700 0.137 0.000 1.228 104 E HN 0.472 nan 8.360 nan 0.000 0.417 105 I N 1.741 122.352 120.570 0.069 0.000 2.362 105 I HA 0.218 4.395 4.170 0.012 0.000 0.289 105 I C 0.111 176.237 176.117 0.015 0.000 0.994 105 I CA -0.691 60.620 61.300 0.018 0.000 1.158 105 I CB 1.269 39.245 38.000 -0.041 0.000 1.315 105 I HN 0.195 nan 8.210 nan 0.000 0.451 106 K N 6.776 127.190 120.400 0.023 0.000 2.270 106 K HA 0.436 4.763 4.320 0.012 0.000 0.276 106 K C -0.307 176.184 176.600 -0.182 0.000 1.023 106 K CA -0.217 56.080 56.287 0.016 0.000 0.955 106 K CB 1.092 33.639 32.500 0.079 0.000 0.975 106 K HN 0.656 nan 8.250 nan 0.000 0.471 107 R N 0.018 120.266 120.500 -0.420 0.000 2.766 107 R HA 0.542 4.889 4.340 0.012 0.000 0.270 107 R C -1.422 174.718 176.300 -0.266 0.000 1.035 107 R CA -1.021 54.843 56.100 -0.394 0.000 0.911 107 R CB 0.609 30.605 30.300 -0.506 0.000 1.243 107 R HN 0.463 nan 8.270 nan 0.000 0.460 108 A N 1.204 123.949 122.820 -0.125 0.000 2.498 108 A HA 0.172 4.499 4.320 0.012 0.000 0.239 108 A C -0.525 177.128 177.584 0.115 0.000 1.068 108 A CA -0.025 52.018 52.037 0.010 0.000 0.766 108 A CB -0.217 18.789 19.000 0.009 0.000 1.003 108 A HN 0.638 nan 8.150 nan 0.000 0.497 109 D N 0.615 121.149 120.400 0.222 0.000 2.472 109 D HA 0.408 5.056 4.640 0.012 0.000 0.237 109 D C 0.231 176.683 176.300 0.254 0.000 1.141 109 D CA 1.561 55.754 54.000 0.321 0.000 0.875 109 D CB 0.828 41.758 40.800 0.217 0.000 1.192 109 D HN 0.774 nan 8.370 nan 0.000 0.450 110 A N 0.795 123.815 122.820 0.334 0.000 2.486 110 A HA 0.707 5.035 4.320 0.012 0.000 0.300 110 A C -0.722 177.025 177.584 0.271 0.000 1.048 110 A CA -0.665 51.517 52.037 0.241 0.000 0.696 110 A CB 1.678 20.788 19.000 0.183 0.000 1.278 110 A HN 0.544 nan 8.150 nan 0.000 0.405 111 A N 2.600 125.526 122.820 0.176 0.000 2.304 111 A HA 0.842 5.169 4.320 0.012 0.000 0.301 111 A C -2.456 175.165 177.584 0.061 0.000 1.132 111 A CA -1.583 50.525 52.037 0.118 0.000 0.819 111 A CB -0.031 19.022 19.000 0.090 0.000 1.094 111 A HN 0.595 nan 8.150 nan 0.000 0.492 112 P HA 0.267 nan 4.420 nan 0.000 0.277 112 P C -0.494 176.783 177.300 -0.040 0.000 1.240 112 P CA -0.055 63.044 63.100 -0.002 0.000 0.798 112 P CB 0.811 32.386 31.700 -0.208 0.000 0.979 113 T N 1.564 116.096 114.554 -0.036 0.000 2.744 113 T HA 0.297 4.654 4.350 0.012 0.000 0.291 113 T C -0.010 174.631 174.700 -0.099 0.000 0.957 113 T CA -0.236 61.835 62.100 -0.048 0.000 1.002 113 T CB 0.189 69.050 68.868 -0.011 0.000 0.919 113 T HN 0.069 nan 8.240 nan 0.000 0.468 114 V N 3.934 123.789 119.914 -0.097 0.000 2.394 114 V HA 0.536 4.663 4.120 0.012 0.000 0.282 114 V C 0.204 176.244 176.094 -0.091 0.000 1.031 114 V CA -0.528 61.699 62.300 -0.122 0.000 0.881 114 V CB 1.697 33.434 31.823 -0.144 0.000 0.982 114 V HN 0.884 nan 8.190 nan 0.000 0.451 115 S N 4.411 120.069 115.700 -0.071 0.000 2.568 115 S HA 0.742 5.219 4.470 0.012 0.000 0.293 115 S C -0.688 173.765 174.600 -0.243 0.000 1.089 115 S CA -0.482 57.611 58.200 -0.177 0.000 0.945 115 S CB 2.070 65.157 63.200 -0.187 0.000 1.077 115 S HN 0.655 nan 8.310 nan 0.000 0.485 116 I N 1.876 122.211 120.570 -0.392 0.000 2.608 116 I HA 0.614 4.792 4.170 0.012 0.000 0.295 116 I C -1.946 173.890 176.117 -0.469 0.000 1.049 116 I CA -1.002 60.173 61.300 -0.207 0.000 1.063 116 I CB 1.192 39.231 38.000 0.064 0.000 1.248 116 I HN 0.547 nan 8.210 nan 0.000 0.424 117 F N 6.724 126.732 119.950 0.096 0.000 2.536 117 F HA 0.518 5.053 4.527 0.013 0.000 0.322 117 F C -2.332 173.361 175.800 -0.179 0.000 1.144 117 F CA -2.113 55.849 58.000 -0.064 0.000 0.924 117 F CB 1.354 40.334 39.000 -0.033 0.000 1.181 117 F HN 0.209 nan 8.300 nan 0.000 0.438 118 P HA 0.216 nan 4.420 nan 0.000 0.272 118 P C -2.484 174.689 177.300 -0.211 0.000 1.230 118 P CA -1.066 61.723 63.100 -0.518 0.000 0.788 118 P CB 0.108 31.318 31.700 -0.817 0.000 0.949 119 P HA 0.011 nan 4.420 nan 0.000 0.269 119 P C -0.201 177.006 177.300 -0.154 0.000 1.211 119 P CA 0.186 63.131 63.100 -0.258 0.000 0.781 119 P CB 0.145 31.562 31.700 -0.471 0.000 0.877 120 S N -0.429 115.196 115.700 -0.124 0.000 2.610 120 S HA 0.203 4.681 4.470 0.012 0.000 0.273 120 S C 1.336 175.899 174.600 -0.062 0.000 1.274 120 S CA 0.077 58.227 58.200 -0.083 0.000 1.023 120 S CB 0.799 63.949 63.200 -0.082 0.000 0.962 120 S HN 0.456 nan 8.310 nan 0.000 0.523 121 S N 1.208 116.886 115.700 -0.036 0.000 2.382 121 S HA -0.196 4.281 4.470 0.012 0.000 0.228 121 S C 1.684 176.271 174.600 -0.023 0.000 1.027 121 S CA 1.026 59.216 58.200 -0.017 0.000 0.991 121 S CB -0.823 62.374 63.200 -0.006 0.000 0.823 121 S HN 0.904 nan 8.310 nan 0.000 0.469 122 E N 1.582 121.763 120.200 -0.032 0.000 2.204 122 E HA -0.229 4.129 4.350 0.012 0.000 0.194 122 E C 2.128 178.705 176.600 -0.038 0.000 0.989 122 E CA 1.130 57.511 56.400 -0.032 0.000 0.824 122 E CB -0.514 29.166 29.700 -0.035 0.000 0.756 122 E HN 0.764 nan 8.360 nan 0.000 0.477 123 Q N 0.733 120.502 119.800 -0.052 0.000 2.096 123 Q HA -0.023 4.324 4.340 0.012 0.000 0.197 123 Q C 2.510 178.478 176.000 -0.052 0.000 0.964 123 Q CA 0.517 56.284 55.803 -0.060 0.000 0.838 123 Q CB 0.069 28.756 28.738 -0.086 0.000 0.906 123 Q HN 0.313 nan 8.270 nan 0.000 0.444 124 L N 0.087 121.281 121.223 -0.048 0.000 2.046 124 L HA -0.182 4.165 4.340 0.012 0.000 0.208 124 L C 2.490 179.360 176.870 -0.001 0.000 1.077 124 L CA 1.516 56.344 54.840 -0.019 0.000 0.747 124 L CB -0.680 41.384 42.059 0.009 0.000 0.896 124 L HN 0.224 nan 8.230 nan 0.000 0.432 125 T N -0.628 113.923 114.554 -0.005 0.000 2.685 125 T HA -0.218 4.140 4.350 0.012 0.000 0.268 125 T C 1.920 176.617 174.700 -0.005 0.000 1.034 125 T CA 1.879 63.978 62.100 -0.002 0.000 1.149 125 T CB -0.277 68.587 68.868 -0.007 0.000 0.860 125 T HN 0.554 nan 8.240 nan 0.000 0.449 126 S N 0.091 115.783 115.700 -0.013 0.000 2.603 126 S HA 0.348 4.826 4.470 0.012 0.000 0.220 126 S C 1.599 176.193 174.600 -0.010 0.000 0.967 126 S CA 0.591 58.783 58.200 -0.014 0.000 0.920 126 S CB -0.128 63.060 63.200 -0.021 0.000 0.773 126 S HN 0.792 nan 8.310 nan 0.000 0.529 127 G N -0.273 108.524 108.800 -0.006 0.000 2.142 127 G HA2 0.010 3.978 3.960 0.012 0.000 0.225 127 G HA3 0.010 3.978 3.960 0.012 0.000 0.225 127 G C 0.196 175.092 174.900 -0.008 0.000 1.015 127 G CA -0.308 44.793 45.100 0.002 0.000 0.716 127 G HN 1.170 nan 8.290 nan 0.000 0.508 128 G N -1.108 107.675 108.800 -0.027 0.000 2.482 128 G HA2 0.889 4.857 3.960 0.012 0.000 0.317 128 G HA3 0.889 4.857 3.960 0.012 0.000 0.317 128 G C -0.401 174.443 174.900 -0.092 0.000 1.241 128 G CA -0.054 45.017 45.100 -0.049 0.000 0.967 128 G HN 1.670 nan 8.290 nan 0.000 0.482 129 A N 1.136 123.879 122.820 -0.128 0.000 2.522 129 A HA 0.701 5.028 4.320 0.012 0.000 0.285 129 A C -0.216 177.214 177.584 -0.257 0.000 1.198 129 A CA -0.462 51.418 52.037 -0.262 0.000 0.742 129 A CB 1.082 19.884 19.000 -0.329 0.000 1.176 129 A HN 0.629 nan 8.150 nan 0.000 0.444 130 S N 1.221 116.779 115.700 -0.236 0.000 2.429 130 S HA 0.518 4.996 4.470 0.012 0.000 0.302 130 S C 0.015 174.504 174.600 -0.185 0.000 1.115 130 S CA -0.405 57.681 58.200 -0.190 0.000 1.095 130 S CB 1.138 64.260 63.200 -0.129 0.000 0.987 130 S HN 0.580 nan 8.310 nan 0.000 0.474 131 V N 4.236 124.044 119.914 -0.177 0.000 2.439 131 V HA 0.508 4.636 4.120 0.012 0.000 0.282 131 V C -0.197 175.978 176.094 0.136 0.000 1.039 131 V CA -0.625 61.670 62.300 -0.009 0.000 0.913 131 V CB 1.484 33.317 31.823 0.017 0.000 0.983 131 V HN 0.606 nan 8.190 nan 0.000 0.460 132 V N 3.890 124.016 119.914 0.355 0.000 2.483 132 V HA 0.300 4.428 4.120 0.012 0.000 0.297 132 V C -0.249 176.198 176.094 0.589 0.000 1.027 132 V CA -0.477 62.092 62.300 0.448 0.000 0.855 132 V CB 1.745 33.739 31.823 0.284 0.000 0.995 132 V HN 1.027 nan 8.190 nan 0.000 0.424 133 c N 6.836 125.783 118.600 0.578 0.000 2.285 133 c HA 0.647 5.224 4.570 0.012 0.000 0.335 133 c C -0.391 173.893 174.090 0.324 0.000 1.267 133 c CA -0.580 55.919 56.329 0.282 0.000 1.762 133 c CB -0.456 42.020 42.510 -0.056 0.000 2.365 133 c HN 0.735 nan 8.230 nan 0.000 0.527 134 F N 7.346 127.380 119.950 0.140 0.000 2.426 134 F HA 0.718 5.252 4.527 0.012 0.000 0.348 134 F C -0.992 174.846 175.800 0.064 0.000 1.124 134 F CA -1.149 56.937 58.000 0.145 0.000 1.008 134 F CB 0.817 39.997 39.000 0.299 0.000 1.139 134 F HN 0.351 nan 8.300 nan 0.000 0.452 135 L N 6.201 127.128 121.223 -0.494 0.000 2.287 135 L HA 0.406 4.754 4.340 0.012 0.000 0.287 135 L C -0.378 176.140 176.870 -0.587 0.000 1.022 135 L CA -0.402 54.165 54.840 -0.454 0.000 0.814 135 L CB 1.368 43.222 42.059 -0.341 0.000 1.217 135 L HN 0.632 nan 8.230 nan 0.000 0.420 136 N N 3.003 121.437 118.700 -0.443 0.000 2.346 136 N HA 0.312 5.060 4.740 0.012 0.000 0.289 136 N C -0.853 174.622 175.510 -0.057 0.000 1.027 136 N CA -0.468 52.347 53.050 -0.392 0.000 0.864 136 N CB 0.740 39.005 38.487 -0.370 0.000 1.370 136 N HN 0.575 nan 8.380 nan 0.000 0.481 137 N N 1.979 120.609 118.700 -0.117 0.000 2.746 137 N HA -0.188 4.560 4.740 0.012 0.000 0.250 137 N C -1.324 174.188 175.510 0.002 0.000 1.055 137 N CA 0.978 53.977 53.050 -0.085 0.000 0.699 137 N CB -1.649 36.831 38.487 -0.012 0.000 0.919 137 N HN 0.459 nan 8.380 nan 0.000 0.548 138 F N -1.575 118.395 119.950 0.033 0.000 2.594 138 F HA 0.863 5.398 4.527 0.013 0.000 0.335 138 F C -0.194 175.769 175.800 0.272 0.000 1.058 138 F CA -1.374 56.645 58.000 0.031 0.000 0.981 138 F CB 1.240 40.090 39.000 -0.251 0.000 1.289 138 F HN 0.021 nan 8.300 nan 0.000 0.490 139 Y N 1.239 121.806 120.300 0.445 0.000 2.521 139 Y HA 0.454 5.011 4.550 0.012 0.000 0.328 139 Y C -2.986 173.243 175.900 0.549 0.000 1.151 139 Y CA -1.999 56.381 58.100 0.468 0.000 1.054 139 Y CB 2.298 40.911 38.460 0.254 0.000 1.338 139 Y HN 0.513 nan 8.280 nan 0.000 0.453 140 P HA 0.169 nan 4.420 nan 0.000 0.297 140 P C -0.188 177.128 177.300 0.026 0.000 1.303 140 P CA -0.096 62.526 63.100 -0.797 0.000 0.753 140 P CB 1.476 32.775 31.700 -0.668 0.000 1.281 141 K N -0.567 119.704 120.400 -0.215 0.000 2.031 141 K HA -0.104 4.223 4.320 0.012 0.000 0.205 141 K C 0.512 177.147 176.600 0.058 0.000 1.049 141 K CA 0.898 57.032 56.287 -0.254 0.000 0.939 141 K CB -0.652 31.298 32.500 -0.917 0.000 0.717 141 K HN 0.355 nan 8.250 nan 0.000 0.438 142 D N 0.998 121.356 120.400 -0.069 0.000 2.520 142 D HA 0.042 4.689 4.640 0.012 0.000 0.243 142 D C -0.701 175.703 176.300 0.174 0.000 1.160 142 D CA 0.725 54.726 54.000 0.002 0.000 0.877 142 D CB 0.225 40.984 40.800 -0.068 0.000 1.150 142 D HN 0.240 nan 8.370 nan 0.000 0.494 143 I N 2.867 123.579 120.570 0.237 0.000 2.984 143 I HA 0.315 4.492 4.170 0.012 0.000 0.303 143 I C -1.679 174.510 176.117 0.121 0.000 1.381 143 I CA -0.812 60.578 61.300 0.150 0.000 0.988 143 I CB 1.782 39.700 38.000 -0.137 0.000 1.307 143 I HN 0.239 nan 8.210 nan 0.000 0.460 144 N N 4.524 123.235 118.700 0.018 0.000 2.295 144 N HA 0.548 5.296 4.740 0.012 0.000 0.293 144 N C -1.633 173.843 175.510 -0.056 0.000 1.040 144 N CA -0.364 52.696 53.050 0.016 0.000 0.840 144 N CB 2.944 41.444 38.487 0.022 0.000 1.468 144 N HN 0.195 nan 8.380 nan 0.000 0.478 145 V N 1.894 121.780 119.914 -0.047 0.000 2.444 145 V HA 0.336 4.463 4.120 0.012 0.000 0.294 145 V C 0.116 176.166 176.094 -0.074 0.000 1.022 145 V CA -0.780 61.444 62.300 -0.127 0.000 0.850 145 V CB 2.040 33.754 31.823 -0.182 0.000 0.992 145 V HN 0.504 nan 8.190 nan 0.000 0.426 146 K N 3.943 124.268 120.400 -0.125 0.000 2.185 146 K HA 0.406 4.733 4.320 0.012 0.000 0.269 146 K C -1.543 174.983 176.600 -0.123 0.000 0.987 146 K CA -0.525 55.734 56.287 -0.046 0.000 0.865 146 K CB 1.091 33.572 32.500 -0.032 0.000 1.090 146 K HN 0.606 nan 8.250 nan 0.000 0.450 147 W N 3.635 124.934 121.300 -0.002 0.000 2.433 147 W HA 0.353 5.020 4.660 0.012 0.000 0.315 147 W C -0.235 176.268 176.519 -0.027 0.000 1.087 147 W CA -0.512 56.835 57.345 0.003 0.000 1.205 147 W CB 1.399 30.876 29.460 0.027 0.000 1.288 147 W HN 0.321 nan 8.180 nan 0.000 0.504 148 K N 4.347 124.851 120.400 0.173 0.000 2.413 148 K HA 0.535 4.863 4.320 0.012 0.000 0.257 148 K C -0.910 175.672 176.600 -0.029 0.000 0.946 148 K CA -0.685 55.626 56.287 0.041 0.000 0.823 148 K CB 1.670 34.154 32.500 -0.027 0.000 1.109 148 K HN 0.349 nan 8.250 nan 0.000 0.427 149 I N 3.046 123.534 120.570 -0.137 0.000 2.355 149 I HA 0.118 4.295 4.170 0.012 0.000 0.288 149 I C -0.475 175.437 176.117 -0.341 0.000 0.999 149 I CA -0.525 60.552 61.300 -0.372 0.000 1.163 149 I CB 1.474 39.185 38.000 -0.482 0.000 1.316 149 I HN 0.652 nan 8.210 nan 0.000 0.454 150 D N 5.587 125.792 120.400 -0.326 0.000 2.689 150 D HA -0.198 4.449 4.640 0.012 0.000 0.237 150 D C 1.188 177.412 176.300 -0.127 0.000 1.148 150 D CA 1.642 55.530 54.000 -0.187 0.000 0.656 150 D CB -0.876 39.857 40.800 -0.112 0.000 1.050 150 D HN 1.144 nan 8.370 nan 0.000 0.426 151 G N -1.508 107.220 108.800 -0.119 0.000 2.234 151 G HA2 -0.329 3.639 3.960 0.012 0.000 0.260 151 G HA3 -0.329 3.639 3.960 0.012 0.000 0.260 151 G C 0.448 175.308 174.900 -0.067 0.000 0.987 151 G CA 0.576 45.629 45.100 -0.079 0.000 0.625 151 G HN 0.600 nan 8.290 nan 0.000 0.532 152 S N 0.499 116.148 115.700 -0.086 0.000 2.489 152 S HA 0.497 4.974 4.470 0.012 0.000 0.291 152 S C 0.066 174.638 174.600 -0.047 0.000 1.151 152 S CA -0.437 57.724 58.200 -0.064 0.000 1.082 152 S CB 1.952 65.107 63.200 -0.075 0.000 1.019 152 S HN 0.504 nan 8.310 nan 0.000 0.492 153 E N 2.615 122.805 120.200 -0.016 0.000 2.366 153 E HA 0.056 4.413 4.350 0.012 0.000 0.266 153 E C -0.300 176.316 176.600 0.027 0.000 1.015 153 E CA -0.298 56.113 56.400 0.019 0.000 0.906 153 E CB 0.480 30.193 29.700 0.022 0.000 0.979 153 E HN 0.222 nan 8.360 nan 0.000 0.443 154 R N 3.213 123.756 120.500 0.071 0.000 2.393 154 R HA 0.171 4.518 4.340 0.012 0.000 0.310 154 R C -0.030 176.317 176.300 0.080 0.000 0.968 154 R CA -0.110 56.021 56.100 0.051 0.000 0.867 154 R CB 1.287 31.609 30.300 0.037 0.000 1.124 154 R HN 0.760 nan 8.270 nan 0.000 0.450 155 Q N 1.332 121.158 119.800 0.043 0.000 2.288 155 Q HA 0.212 4.559 4.340 0.012 0.000 0.256 155 Q C -0.331 175.682 176.000 0.021 0.000 0.835 155 Q CA 0.042 55.876 55.803 0.050 0.000 0.958 155 Q CB 0.912 29.679 28.738 0.047 0.000 1.125 155 Q HN 0.534 nan 8.270 nan 0.000 0.513 156 N N 0.440 119.140 118.700 0.000 0.000 2.455 156 N HA 0.363 5.111 4.740 0.012 0.000 0.280 156 N C 0.186 175.671 175.510 -0.041 0.000 1.055 156 N CA 0.315 53.358 53.050 -0.011 0.000 0.961 156 N CB 1.287 39.773 38.487 -0.003 0.000 1.121 156 N HN 0.276 nan 8.380 nan 0.000 0.476 157 G N 0.527 109.301 108.800 -0.043 0.000 2.130 157 G HA2 -0.222 3.746 3.960 0.012 0.000 0.216 157 G HA3 -0.222 3.746 3.960 0.012 0.000 0.216 157 G C -0.396 174.433 174.900 -0.117 0.000 0.999 157 G CA -0.458 44.599 45.100 -0.071 0.000 0.686 157 G HN 0.438 nan 8.290 nan 0.000 0.515 158 V N 1.384 121.246 119.914 -0.087 0.000 2.417 158 V HA 0.711 4.838 4.120 0.012 0.000 0.291 158 V C 0.481 176.574 176.094 -0.003 0.000 1.024 158 V CA -0.636 61.609 62.300 -0.092 0.000 0.861 158 V CB 1.689 33.485 31.823 -0.045 0.000 0.985 158 V HN 0.311 nan 8.190 nan 0.000 0.436 159 L N 5.039 126.267 121.223 0.007 0.000 2.346 159 L HA 0.606 4.953 4.340 0.012 0.000 0.276 159 L C -0.305 176.609 176.870 0.075 0.000 1.006 159 L CA -0.449 54.420 54.840 0.047 0.000 0.817 159 L CB 2.055 44.131 42.059 0.028 0.000 1.272 159 L HN 0.625 nan 8.230 nan 0.000 0.421 160 N N 1.051 119.812 118.700 0.101 0.000 2.314 160 N HA 0.533 5.280 4.740 0.012 0.000 0.294 160 N C -1.369 174.213 175.510 0.119 0.000 1.029 160 N CA -0.394 52.692 53.050 0.060 0.000 0.845 160 N CB 2.317 40.857 38.487 0.088 0.000 1.321 160 N HN 0.387 nan 8.380 nan 0.000 0.481 161 S N 1.485 117.178 115.700 -0.013 0.000 2.548 161 S HA 0.443 4.920 4.470 0.012 0.000 0.276 161 S C -1.500 173.146 174.600 0.077 0.000 1.129 161 S CA -0.657 57.640 58.200 0.162 0.000 0.931 161 S CB 0.938 64.218 63.200 0.134 0.000 1.068 161 S HN 0.477 nan 8.310 nan 0.000 0.480 162 W N 2.344 123.728 121.300 0.141 0.000 2.485 162 W HA 0.405 5.072 4.660 0.012 0.000 0.364 162 W C 0.699 177.322 176.519 0.173 0.000 1.171 162 W CA -0.718 56.731 57.345 0.173 0.000 1.304 162 W CB 1.584 31.121 29.460 0.128 0.000 1.335 162 W HN 0.759 nan 8.180 nan 0.000 0.643 163 T N -1.487 113.319 114.554 0.420 0.000 2.862 163 T HA 0.208 4.566 4.350 0.012 0.000 0.276 163 T C -0.123 174.779 174.700 0.336 0.000 0.974 163 T CA -0.801 61.475 62.100 0.294 0.000 0.966 163 T CB 1.234 70.226 68.868 0.207 0.000 1.072 163 T HN 0.165 nan 8.240 nan 0.000 0.538 164 D N 0.850 121.374 120.400 0.206 0.000 2.339 164 D HA 0.088 4.735 4.640 0.012 0.000 0.245 164 D C 0.358 176.682 176.300 0.040 0.000 1.115 164 D CA -0.124 53.978 54.000 0.171 0.000 0.917 164 D CB 0.678 41.535 40.800 0.095 0.000 1.192 164 D HN 0.617 nan 8.370 nan 0.000 0.428 165 Q N 1.130 120.869 119.800 -0.102 0.000 2.304 165 Q HA -0.111 4.237 4.340 0.012 0.000 0.315 165 Q C -0.504 175.354 176.000 -0.237 0.000 1.075 165 Q CA 0.333 55.833 55.803 -0.504 0.000 0.988 165 Q CB 0.446 28.945 28.738 -0.397 0.000 1.146 165 Q HN 0.300 nan 8.270 nan 0.000 0.383 166 D N 1.005 121.255 120.400 -0.249 0.000 2.414 166 D HA 0.019 4.667 4.640 0.012 0.000 0.242 166 D C 0.108 176.352 176.300 -0.092 0.000 1.129 166 D CA 0.233 54.158 54.000 -0.125 0.000 0.885 166 D CB 0.925 41.659 40.800 -0.108 0.000 1.198 166 D HN 0.504 nan 8.370 nan 0.000 0.437 167 S N 2.196 117.866 115.700 -0.050 0.000 2.562 167 S HA -0.011 4.467 4.470 0.012 0.000 0.221 167 S C 1.167 175.750 174.600 -0.027 0.000 0.975 167 S CA 0.335 58.518 58.200 -0.029 0.000 0.918 167 S CB 0.076 63.270 63.200 -0.010 0.000 0.772 167 S HN 0.485 nan 8.310 nan 0.000 0.531 168 K N 1.253 121.631 120.400 -0.036 0.000 2.325 168 K HA 0.088 4.415 4.320 0.012 0.000 0.203 168 K C 0.591 177.165 176.600 -0.044 0.000 1.128 168 K CA 0.971 57.240 56.287 -0.030 0.000 0.931 168 K CB -0.046 32.443 32.500 -0.020 0.000 1.125 168 K HN 0.347 nan 8.250 nan 0.000 0.487 169 D N -0.305 120.059 120.400 -0.060 0.000 2.469 169 D HA 0.090 4.737 4.640 0.012 0.000 0.213 169 D C -0.139 176.091 176.300 -0.117 0.000 1.135 169 D CA -0.078 53.878 54.000 -0.073 0.000 0.834 169 D CB 0.627 41.394 40.800 -0.055 0.000 1.009 169 D HN -0.076 nan 8.370 nan 0.000 0.507 170 S N -0.747 114.871 115.700 -0.138 0.000 3.490 170 S HA -0.177 4.300 4.470 0.012 0.000 0.301 170 S C 0.609 175.056 174.600 -0.256 0.000 1.233 170 S CA 1.079 59.161 58.200 -0.196 0.000 0.914 170 S CB -2.594 60.488 63.200 -0.198 0.000 1.047 170 S HN 0.855 nan 8.310 nan 0.000 0.602 171 T N -1.511 112.908 114.554 -0.225 0.000 2.884 171 T HA 0.760 5.117 4.350 0.012 0.000 0.277 171 T C -0.217 174.233 174.700 -0.417 0.000 0.976 171 T CA -0.605 61.377 62.100 -0.197 0.000 0.956 171 T CB 0.981 69.786 68.868 -0.105 0.000 1.113 171 T HN 0.188 nan 8.240 nan 0.000 0.554 172 Y N -0.876 119.240 120.300 -0.307 0.000 2.587 172 Y HA 0.657 5.214 4.550 0.012 0.000 0.337 172 Y C 0.435 175.792 175.900 -0.906 0.000 1.065 172 Y CA -0.792 57.019 58.100 -0.481 0.000 1.126 172 Y CB 2.670 40.885 38.460 -0.409 0.000 1.279 172 Y HN 0.792 nan 8.280 nan 0.000 0.489 173 S N 1.770 117.311 115.700 -0.265 0.000 2.588 173 S HA 0.801 5.278 4.470 0.012 0.000 0.275 173 S C -1.325 173.339 174.600 0.107 0.000 1.130 173 S CA -0.885 57.230 58.200 -0.143 0.000 0.855 173 S CB 1.988 65.212 63.200 0.040 0.000 1.116 173 S HN 0.572 nan 8.310 nan 0.000 0.472 174 M N 0.026 119.690 119.600 0.106 0.000 2.520 174 M HA 0.757 5.245 4.480 0.012 0.000 0.280 174 M C -1.004 175.314 176.300 0.030 0.000 1.232 174 M CA -0.612 54.599 55.300 -0.148 0.000 0.892 174 M CB 1.700 33.732 32.600 -0.947 0.000 1.728 174 M HN 0.454 nan 8.290 nan 0.000 0.475 175 S N 0.751 116.487 115.700 0.060 0.000 2.501 175 S HA 0.845 5.322 4.470 0.012 0.000 0.301 175 S C -0.635 173.996 174.600 0.052 0.000 1.096 175 S CA -0.565 57.744 58.200 0.182 0.000 1.063 175 S CB 1.607 64.923 63.200 0.193 0.000 1.042 175 S HN 0.977 nan 8.310 nan 0.000 0.494 176 S N 1.848 117.646 115.700 0.163 0.000 2.498 176 S HA 0.651 5.129 4.470 0.012 0.000 0.317 176 S C -0.845 173.986 174.600 0.386 0.000 1.090 176 S CA -0.476 57.878 58.200 0.257 0.000 1.089 176 S CB 0.689 64.100 63.200 0.351 0.000 0.997 176 S HN 0.820 nan 8.310 nan 0.000 0.470 177 T N 5.319 119.980 114.554 0.179 0.000 2.792 177 T HA 0.452 4.809 4.350 0.012 0.000 0.280 177 T C -0.899 173.661 174.700 -0.233 0.000 0.990 177 T CA -0.479 61.636 62.100 0.025 0.000 0.960 177 T CB 1.138 70.006 68.868 0.000 0.000 0.939 177 T HN 0.511 nan 8.240 nan 0.000 0.439 178 L N 3.781 124.668 121.223 -0.561 0.000 2.282 178 L HA 0.589 4.937 4.340 0.012 0.000 0.288 178 L C -0.316 176.348 176.870 -0.343 0.000 1.033 178 L CA 0.163 54.616 54.840 -0.646 0.000 0.807 178 L CB 1.050 42.412 42.059 -1.162 0.000 1.209 178 L HN 0.621 nan 8.230 nan 0.000 0.423 179 T N 6.800 121.222 114.554 -0.220 0.000 2.809 179 T HA 0.619 4.976 4.350 0.012 0.000 0.296 179 T C -0.200 174.442 174.700 -0.097 0.000 1.015 179 T CA -0.335 61.678 62.100 -0.145 0.000 0.954 179 T CB 0.487 69.293 68.868 -0.103 0.000 0.950 179 T HN 0.452 nan 8.240 nan 0.000 0.450 180 L N 1.883 123.057 121.223 -0.081 0.000 2.256 180 L HA 0.709 5.056 4.340 0.012 0.000 0.261 180 L C 0.932 177.798 176.870 -0.006 0.000 1.022 180 L CA -1.426 53.406 54.840 -0.012 0.000 0.828 180 L CB 1.458 43.556 42.059 0.065 0.000 1.374 180 L HN 0.552 nan 8.230 nan 0.000 0.436 181 T N -3.292 111.281 114.554 0.033 0.000 2.904 181 T HA 0.128 4.486 4.350 0.012 0.000 0.290 181 T C 0.785 175.530 174.700 0.074 0.000 1.018 181 T CA -0.652 61.468 62.100 0.034 0.000 1.075 181 T CB 1.383 70.274 68.868 0.038 0.000 0.986 181 T HN 0.737 nan 8.240 nan 0.000 0.523 182 K N 0.580 121.017 120.400 0.062 0.000 2.286 182 K HA -0.205 4.122 4.320 0.012 0.000 0.203 182 K C 1.131 177.820 176.600 0.149 0.000 1.045 182 K CA 1.757 58.111 56.287 0.112 0.000 0.935 182 K CB -0.141 32.404 32.500 0.074 0.000 0.737 182 K HN 0.623 nan 8.250 nan 0.000 0.460 183 D N 0.437 120.898 120.400 0.102 0.000 2.183 183 D HA -0.080 4.568 4.640 0.012 0.000 0.205 183 D C 1.578 177.936 176.300 0.096 0.000 0.962 183 D CA 0.843 54.891 54.000 0.080 0.000 0.849 183 D CB 0.099 40.928 40.800 0.048 0.000 0.978 183 D HN 0.370 nan 8.370 nan 0.000 0.488 184 E N 0.065 120.344 120.200 0.131 0.000 2.077 184 E HA -0.210 4.148 4.350 0.012 0.000 0.193 184 E C 1.975 178.751 176.600 0.293 0.000 0.989 184 E CA 0.790 57.300 56.400 0.183 0.000 0.800 184 E CB -0.169 29.639 29.700 0.180 0.000 0.746 184 E HN 0.285 nan 8.360 nan 0.000 0.452 185 Y N 1.936 122.331 120.300 0.159 0.000 2.145 185 Y HA -0.162 4.395 4.550 0.013 0.000 0.286 185 Y C 1.587 177.618 175.900 0.218 0.000 1.145 185 Y CA 1.564 59.791 58.100 0.211 0.000 1.148 185 Y CB 0.021 38.515 38.460 0.056 0.000 0.981 185 Y HN -0.058 nan 8.280 nan 0.000 0.507 186 E N -0.179 120.042 120.200 0.036 0.000 2.526 186 E HA -0.075 4.283 4.350 0.012 0.000 0.198 186 E C 1.700 178.242 176.600 -0.096 0.000 1.091 186 E CA -0.004 56.346 56.400 -0.085 0.000 0.880 186 E CB -0.008 29.691 29.700 -0.001 0.000 0.873 186 E HN 0.430 nan 8.360 nan 0.000 0.527 187 R N -0.001 120.430 120.500 -0.115 0.000 2.312 187 R HA 0.095 4.443 4.340 0.012 0.000 0.205 187 R C 0.243 176.161 176.300 -0.635 0.000 0.904 187 R CA 0.362 56.259 56.100 -0.338 0.000 1.052 187 R CB 0.436 30.506 30.300 -0.383 0.000 1.014 187 R HN 0.173 nan 8.270 nan 0.000 0.503 188 H N -2.223 116.829 119.070 -0.030 0.000 2.941 188 H HA 0.207 4.771 4.556 0.012 0.000 0.344 188 H C -0.027 175.243 175.328 -0.097 0.000 1.235 188 H CA -0.704 55.285 56.048 -0.098 0.000 1.149 188 H CB 1.707 31.358 29.762 -0.186 0.000 1.885 188 H HN -0.123 nan 8.280 nan 0.000 0.558 189 N N -0.256 118.422 118.700 -0.037 0.000 2.677 189 N HA -0.065 4.683 4.740 0.012 0.000 0.242 189 N C 0.120 175.568 175.510 -0.102 0.000 1.044 189 N CA 0.259 53.295 53.050 -0.024 0.000 0.934 189 N CB 0.923 39.395 38.487 -0.025 0.000 1.595 189 N HN 0.348 nan 8.380 nan 0.000 0.459 190 S N 0.392 115.935 115.700 -0.263 0.000 2.474 190 S HA 0.293 4.770 4.470 0.012 0.000 0.276 190 S C -1.380 172.871 174.600 -0.582 0.000 1.227 190 S CA -0.355 57.666 58.200 -0.299 0.000 1.050 190 S CB -0.180 62.898 63.200 -0.202 0.000 0.939 190 S HN 0.182 nan 8.310 nan 0.000 0.490 191 Y N 3.070 123.120 120.300 -0.417 0.000 2.338 191 Y HA 0.382 4.940 4.550 0.012 0.000 0.328 191 Y C 0.480 176.262 175.900 -0.198 0.000 0.965 191 Y CA -0.634 57.268 58.100 -0.331 0.000 1.208 191 Y CB 2.010 40.139 38.460 -0.552 0.000 1.132 191 Y HN 0.507 nan 8.280 nan 0.000 0.469 192 T N 3.129 117.709 114.554 0.044 0.000 2.848 192 T HA 0.496 4.853 4.350 0.012 0.000 0.285 192 T C -0.877 173.728 174.700 -0.159 0.000 0.995 192 T CA -0.678 61.395 62.100 -0.044 0.000 0.970 192 T CB 0.520 69.343 68.868 -0.076 0.000 0.976 192 T HN 0.732 nan 8.240 nan 0.000 0.441 193 c N 2.384 120.755 118.600 -0.382 0.000 2.408 193 c HA 0.789 5.366 4.570 0.012 0.000 0.321 193 c C -0.417 173.421 174.090 -0.420 0.000 1.245 193 c CA -0.954 54.940 56.329 -0.726 0.000 1.523 193 c CB 0.307 42.010 42.510 -1.346 0.000 2.178 193 c HN 0.915 nan 8.230 nan 0.000 0.488 194 E N 2.203 122.191 120.200 -0.353 0.000 2.158 194 E HA 0.604 4.961 4.350 0.012 0.000 0.271 194 E C -0.470 176.000 176.600 -0.217 0.000 0.911 194 E CA -0.375 55.891 56.400 -0.223 0.000 0.767 194 E CB 2.051 31.662 29.700 -0.148 0.000 1.120 194 E HN 0.951 nan 8.360 nan 0.000 0.405 195 A N 2.950 125.656 122.820 -0.191 0.000 2.260 195 A HA 0.458 4.785 4.320 0.012 0.000 0.314 195 A C -0.277 177.234 177.584 -0.122 0.000 1.257 195 A CA -0.502 51.424 52.037 -0.185 0.000 0.871 195 A CB 0.861 19.722 19.000 -0.231 0.000 1.166 195 A HN 0.489 nan 8.150 nan 0.000 0.522 196 T N 3.196 117.696 114.554 -0.090 0.000 2.771 196 T HA 0.530 4.887 4.350 0.012 0.000 0.281 196 T C -0.580 174.134 174.700 0.024 0.000 0.982 196 T CA -0.032 62.047 62.100 -0.035 0.000 0.978 196 T CB 0.296 69.145 68.868 -0.032 0.000 0.930 196 T HN 0.737 nan 8.240 nan 0.000 0.447 197 H N 1.625 120.637 119.070 -0.096 0.000 3.016 197 H HA 0.268 4.831 4.556 0.012 0.000 0.362 197 H C 0.665 175.967 175.328 -0.044 0.000 1.233 197 H CA -0.756 55.239 56.048 -0.088 0.000 1.124 197 H CB 1.880 31.570 29.762 -0.119 0.000 1.850 197 H HN 0.635 nan 8.280 nan 0.000 0.549 198 K N 0.276 120.365 120.400 -0.517 0.000 2.442 198 K HA -0.056 4.271 4.320 0.012 0.000 0.198 198 K C 0.784 177.294 176.600 -0.150 0.000 1.042 198 K CA 1.773 57.885 56.287 -0.292 0.000 0.958 198 K CB -0.094 32.218 32.500 -0.313 0.000 0.766 198 K HN 0.455 nan 8.250 nan 0.000 0.474 199 T N -1.746 112.762 114.554 -0.077 0.000 3.163 199 T HA 0.041 4.398 4.350 0.012 0.000 0.260 199 T C 0.447 175.175 174.700 0.047 0.000 1.156 199 T CA 0.002 62.143 62.100 0.068 0.000 1.072 199 T CB -0.017 68.992 68.868 0.233 0.000 0.937 199 T HN 0.190 nan 8.240 nan 0.000 0.528 200 S N -1.284 114.426 115.700 0.016 0.000 2.614 200 S HA 0.349 4.827 4.470 0.012 0.000 0.280 200 S C 0.612 175.208 174.600 -0.007 0.000 1.111 200 S CA -0.420 57.786 58.200 0.009 0.000 0.847 200 S CB 0.960 64.170 63.200 0.017 0.000 1.079 200 S HN 0.144 nan 8.310 nan 0.000 0.452 201 T N 1.884 116.433 114.554 -0.010 0.000 2.851 201 T HA 0.076 4.433 4.350 0.012 0.000 0.262 201 T C 0.898 175.588 174.700 -0.016 0.000 1.043 201 T CA 1.140 63.231 62.100 -0.015 0.000 1.140 201 T CB -0.357 68.503 68.868 -0.013 0.000 0.872 201 T HN 0.832 nan 8.240 nan 0.000 0.446 202 S N 3.372 119.063 115.700 -0.014 0.000 2.499 202 S HA 0.393 4.871 4.470 0.012 0.000 0.275 202 S C -2.596 171.989 174.600 -0.024 0.000 1.257 202 S CA -1.555 56.633 58.200 -0.019 0.000 1.050 202 S CB 0.597 63.787 63.200 -0.017 0.000 0.937 202 S HN 0.162 nan 8.310 nan 0.000 0.490 203 P HA 0.238 nan 4.420 nan 0.000 0.269 203 P C -0.512 176.753 177.300 -0.058 0.000 1.209 203 P CA -0.401 62.668 63.100 -0.051 0.000 0.776 203 P CB 0.486 32.149 31.700 -0.062 0.000 0.876 204 I N 1.778 122.303 120.570 -0.075 0.000 2.371 204 I HA 0.163 4.341 4.170 0.012 0.000 0.290 204 I C 0.263 176.318 176.117 -0.103 0.000 1.028 204 I CA -0.692 60.559 61.300 -0.081 0.000 1.345 204 I CB 1.054 39.000 38.000 -0.090 0.000 1.407 204 I HN 0.005 nan 8.210 nan 0.000 0.501 205 V N 7.132 126.994 119.914 -0.087 0.000 2.459 205 V HA 0.463 4.590 4.120 0.012 0.000 0.295 205 V C -0.026 176.017 176.094 -0.086 0.000 1.029 205 V CA -0.770 61.472 62.300 -0.097 0.000 0.874 205 V CB 1.635 33.413 31.823 -0.075 0.000 0.985 205 V HN 0.573 nan 8.190 nan 0.000 0.438 206 K N 2.787 123.125 120.400 -0.104 0.000 2.443 206 K HA 0.770 5.097 4.320 0.012 0.000 0.252 206 K C -0.999 175.584 176.600 -0.028 0.000 0.933 206 K CA -0.403 55.845 56.287 -0.065 0.000 0.792 206 K CB 2.362 34.812 32.500 -0.084 0.000 1.185 206 K HN 0.711 nan 8.250 nan 0.000 0.425 207 S N 1.504 117.225 115.700 0.036 0.000 2.618 207 S HA 0.801 5.278 4.470 0.012 0.000 0.277 207 S C -1.180 173.547 174.600 0.212 0.000 1.138 207 S CA -0.873 57.367 58.200 0.067 0.000 0.844 207 S CB 1.309 64.506 63.200 -0.005 0.000 1.127 207 S HN 0.537 nan 8.310 nan 0.000 0.474 208 F N -0.762 119.258 119.950 0.116 0.000 2.686 208 F HA 0.676 5.211 4.527 0.012 0.000 0.311 208 F C -1.463 174.441 175.800 0.173 0.000 1.128 208 F CA -0.951 57.122 58.000 0.121 0.000 0.946 208 F CB 1.054 40.127 39.000 0.121 0.000 1.336 208 F HN 0.341 nan 8.300 nan 0.000 0.457 209 N N 1.942 120.803 118.700 0.269 0.000 2.392 209 N HA 0.291 5.039 4.740 0.012 0.000 0.283 209 N C 0.541 176.253 175.510 0.336 0.000 1.003 209 N CA -0.629 52.522 53.050 0.168 0.000 0.892 209 N CB 2.412 40.961 38.487 0.103 0.000 1.193 209 N HN 0.863 nan 8.380 nan 0.000 0.487 210 R N 1.801 122.471 120.500 0.283 0.000 2.127 210 R HA -0.130 4.217 4.340 0.012 0.000 0.238 210 R C 0.390 176.791 176.300 0.169 0.000 1.134 210 R CA 1.303 57.568 56.100 0.275 0.000 0.975 210 R CB 0.003 30.312 30.300 0.014 0.000 0.865 210 R HN 0.535 nan 8.270 nan 0.000 0.447 211 N N 1.068 119.837 118.700 0.116 0.000 2.878 211 N HA -0.005 4.743 4.740 0.012 0.000 0.282 211 N C -1.111 174.453 175.510 0.090 0.000 1.284 211 N CA 0.197 53.294 53.050 0.079 0.000 1.053 211 N CB 0.039 38.554 38.487 0.046 0.000 1.382 211 N HN 0.311 nan 8.380 nan 0.000 0.529 212 E N 0.000 120.272 120.200 0.120 0.000 2.725 212 E HA 0.000 4.357 4.350 0.012 0.000 0.291 212 E CA 0.000 56.461 56.400 0.102 0.000 0.976 212 E CB 0.000 29.773 29.700 0.122 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440