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 2qt2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKQ HDFFKSAMPE GYVQERTISF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYNSHNV DATA SEQUENCE YITADKQKNG IKANFKIRHN IEDGSVQLAD HYEQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMVL LEFVTAAGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 S N 0.072 115.715 115.700 -0.093 0.000 2.632 2 S HA 0.486 4.959 4.470 0.005 0.000 0.267 2 S C 1.044 175.616 174.600 -0.047 0.000 1.276 2 S CA 0.367 58.518 58.200 -0.081 0.000 0.998 2 S CB 1.049 64.182 63.200 -0.112 0.000 0.953 2 S HN 1.531 nan 8.310 nan 0.000 0.547 3 K N 1.453 121.830 120.400 -0.039 0.000 2.103 3 K HA -0.078 4.245 4.320 0.005 0.000 0.207 3 K C 2.011 178.610 176.600 -0.002 0.000 1.048 3 K CA 1.641 57.913 56.287 -0.024 0.000 0.930 3 K CB -1.230 31.253 32.500 -0.028 0.000 0.716 3 K HN 0.825 nan 8.250 nan 0.000 0.444 4 G N 0.983 109.789 108.800 0.011 0.000 2.432 4 G HA2 -0.308 3.655 3.960 0.005 0.000 0.219 4 G HA3 -0.308 3.655 3.960 0.005 0.000 0.219 4 G C 1.287 176.301 174.900 0.191 0.000 1.135 4 G CA 0.915 46.069 45.100 0.091 0.000 0.767 4 G HN 0.612 nan 8.290 nan 0.000 0.550 5 E N 0.696 120.956 120.200 0.099 0.000 2.171 5 E HA -0.195 4.158 4.350 0.005 0.000 0.197 5 E C 2.128 178.838 176.600 0.183 0.000 0.997 5 E CA 1.278 57.758 56.400 0.134 0.000 0.810 5 E CB -0.173 29.533 29.700 0.009 0.000 0.738 5 E HN 0.638 nan 8.360 nan 0.000 0.467 6 E N 0.157 120.409 120.200 0.086 0.000 2.265 6 E HA -0.161 4.192 4.350 0.005 0.000 0.196 6 E C 1.949 178.547 176.600 -0.003 0.000 0.996 6 E CA 0.722 57.142 56.400 0.034 0.000 0.832 6 E CB -0.061 29.633 29.700 -0.010 0.000 0.756 6 E HN 0.414 nan 8.360 nan 0.000 0.491 7 L N -0.378 120.826 121.223 -0.031 0.000 2.551 7 L HA -0.035 4.308 4.340 0.005 0.000 0.228 7 L C 0.952 177.585 176.870 -0.396 0.000 1.153 7 L CA 0.506 55.158 54.840 -0.313 0.000 0.851 7 L CB 0.044 41.768 42.059 -0.559 0.000 0.959 7 L HN 0.092 nan 8.230 nan 0.000 0.451 8 F N -1.596 118.381 119.950 0.045 0.000 2.683 8 F HA 0.065 4.594 4.527 0.004 0.000 0.306 8 F C 2.096 177.952 175.800 0.093 0.000 1.102 8 F CA 0.033 58.091 58.000 0.097 0.000 1.244 8 F CB -0.079 38.939 39.000 0.030 0.000 1.029 8 F HN -0.025 nan 8.300 nan 0.000 0.545 9 T N -2.729 111.921 114.554 0.161 0.000 3.085 9 T HA 0.264 4.617 4.350 0.005 0.000 0.263 9 T C 1.182 175.955 174.700 0.121 0.000 1.127 9 T CA 0.713 62.883 62.100 0.118 0.000 1.103 9 T CB -0.107 68.800 68.868 0.065 0.000 0.921 9 T HN 0.198 nan 8.240 nan 0.000 0.510 10 G N 0.446 109.323 108.800 0.129 0.000 3.175 10 G HA2 0.566 4.529 3.960 0.005 0.000 0.255 10 G HA3 0.566 4.529 3.960 0.005 0.000 0.255 10 G C -1.127 173.882 174.900 0.181 0.000 1.352 10 G CA -0.796 44.385 45.100 0.136 0.000 1.037 10 G HN 0.191 nan 8.290 nan 0.000 0.556 11 V N 0.258 120.259 119.914 0.145 0.000 2.508 11 V HA 0.361 4.484 4.120 0.005 0.000 0.281 11 V C -0.069 176.100 176.094 0.126 0.000 1.041 11 V CA -0.221 62.158 62.300 0.132 0.000 1.016 11 V CB 0.976 32.844 31.823 0.076 0.000 0.984 11 V HN 0.371 nan 8.190 nan 0.000 0.478 12 V N 7.977 127.993 119.914 0.169 0.000 2.495 12 V HA 0.424 4.547 4.120 0.005 0.000 0.298 12 V C -2.211 173.938 176.094 0.091 0.000 1.031 12 V CA -1.880 60.541 62.300 0.201 0.000 0.871 12 V CB 2.157 34.249 31.823 0.449 0.000 0.988 12 V HN 0.733 nan 8.190 nan 0.000 0.432 13 P HA 0.418 nan 4.420 nan 0.000 0.275 13 P C -0.882 176.425 177.300 0.012 0.000 1.228 13 P CA -0.048 63.056 63.100 0.006 0.000 0.786 13 P CB 1.146 32.857 31.700 0.018 0.000 0.927 14 I N 2.154 122.689 120.570 -0.057 0.000 2.608 14 I HA 0.433 4.606 4.170 0.005 0.000 0.295 14 I C -0.397 175.692 176.117 -0.047 0.000 1.049 14 I CA -1.028 60.244 61.300 -0.046 0.000 1.063 14 I CB 2.122 40.047 38.000 -0.125 0.000 1.248 14 I HN 0.157 nan 8.210 nan 0.000 0.424 15 L N 7.015 128.230 121.223 -0.012 0.000 2.410 15 L HA 0.672 5.015 4.340 0.005 0.000 0.270 15 L C -1.277 175.615 176.870 0.035 0.000 0.983 15 L CA -0.420 54.417 54.840 -0.005 0.000 0.822 15 L CB 1.950 44.010 42.059 0.001 0.000 1.285 15 L HN 0.305 nan 8.230 nan 0.000 0.409 16 V N 4.060 124.018 119.914 0.074 0.000 2.495 16 V HA 0.679 4.802 4.120 0.005 0.000 0.298 16 V C -0.793 175.389 176.094 0.148 0.000 1.031 16 V CA -0.611 61.781 62.300 0.154 0.000 0.871 16 V CB 1.767 33.793 31.823 0.339 0.000 0.988 16 V HN 0.693 nan 8.190 nan 0.000 0.432 17 E N 4.450 124.716 120.200 0.111 0.000 2.246 17 E HA 0.554 4.907 4.350 0.005 0.000 0.266 17 E C -1.281 175.359 176.600 0.067 0.000 0.880 17 E CA -0.445 56.009 56.400 0.090 0.000 0.762 17 E CB 3.120 32.850 29.700 0.051 0.000 1.180 17 E HN 0.626 nan 8.360 nan 0.000 0.416 18 L N 2.263 123.525 121.223 0.065 0.000 2.385 18 L HA 0.525 4.868 4.340 0.005 0.000 0.273 18 L C -1.331 175.496 176.870 -0.071 0.000 0.990 18 L CA -0.596 54.247 54.840 0.005 0.000 0.821 18 L CB 1.624 43.705 42.059 0.036 0.000 1.279 18 L HN 0.215 nan 8.230 nan 0.000 0.412 19 D N 3.690 124.004 120.400 -0.143 0.000 2.391 19 D HA 0.652 5.295 4.640 0.005 0.000 0.245 19 D C -0.355 175.690 176.300 -0.425 0.000 1.069 19 D CA -0.012 53.840 54.000 -0.247 0.000 0.831 19 D CB 2.241 42.946 40.800 -0.159 0.000 1.204 19 D HN 0.742 nan 8.370 nan 0.000 0.503 20 G N 0.524 108.826 108.800 -0.831 0.000 2.533 20 G HA2 0.501 4.463 3.960 0.005 0.000 0.304 20 G HA3 0.501 4.463 3.960 0.005 0.000 0.304 20 G C -1.432 172.974 174.900 -0.823 0.000 1.263 20 G CA -0.504 43.936 45.100 -1.100 0.000 0.964 20 G HN 0.290 nan 8.290 nan 0.000 0.479 21 D N 0.440 120.604 120.400 -0.393 0.000 2.602 21 D HA 0.375 5.018 4.640 0.005 0.000 0.245 21 D C -1.259 175.061 176.300 0.033 0.000 1.325 21 D CA -0.276 53.654 54.000 -0.118 0.000 0.952 21 D CB 1.859 42.605 40.800 -0.090 0.000 1.317 21 D HN 0.177 nan 8.370 nan 0.000 0.577 22 V N 4.645 124.660 119.914 0.168 0.000 2.350 22 V HA 0.308 4.431 4.120 0.005 0.000 0.285 22 V C 0.260 176.475 176.094 0.201 0.000 1.014 22 V CA -0.788 61.612 62.300 0.165 0.000 0.831 22 V CB 1.089 32.941 31.823 0.048 0.000 1.000 22 V HN 0.673 nan 8.190 nan 0.000 0.433 23 N N 4.184 123.005 118.700 0.201 0.000 2.721 23 N HA -0.221 4.522 4.740 0.005 0.000 0.249 23 N C 1.183 176.658 175.510 -0.059 0.000 1.072 23 N CA 1.818 54.951 53.050 0.139 0.000 0.710 23 N CB -1.042 37.583 38.487 0.229 0.000 0.993 23 N HN 1.429 nan 8.380 nan 0.000 0.547 24 G N -1.945 106.826 108.800 -0.048 0.000 2.199 24 G HA2 -0.332 3.631 3.960 0.005 0.000 0.254 24 G HA3 -0.332 3.631 3.960 0.005 0.000 0.254 24 G C -0.265 174.527 174.900 -0.181 0.000 0.982 24 G CA 0.356 45.375 45.100 -0.135 0.000 0.632 24 G HN 0.665 nan 8.290 nan 0.000 0.529 25 H N 1.694 120.794 119.070 0.050 0.000 2.934 25 H HA 0.344 4.903 4.556 0.005 0.000 0.273 25 H C 0.560 175.974 175.328 0.145 0.000 1.121 25 H CA 0.243 56.334 56.048 0.070 0.000 1.451 25 H CB 0.514 30.299 29.762 0.038 0.000 1.469 25 H HN 0.365 nan 8.280 nan 0.000 0.476 26 K N 3.626 124.135 120.400 0.182 0.000 2.118 26 K HA 0.440 4.762 4.320 0.005 0.000 0.267 26 K C -0.419 176.308 176.600 0.211 0.000 0.991 26 K CA -0.487 55.855 56.287 0.092 0.000 0.916 26 K CB 1.294 33.794 32.500 0.001 0.000 1.041 26 K HN 0.404 nan 8.250 nan 0.000 0.455 27 F N -2.555 117.370 119.950 -0.041 0.000 2.741 27 F HA 0.534 5.064 4.527 0.005 0.000 0.311 27 F C -1.147 174.627 175.800 -0.043 0.000 1.149 27 F CA -1.005 56.965 58.000 -0.049 0.000 0.930 27 F CB 1.278 40.221 39.000 -0.095 0.000 1.312 27 F HN 0.255 nan 8.300 nan 0.000 0.450 28 S N 0.723 116.495 115.700 0.120 0.000 2.570 28 S HA 0.864 5.337 4.470 0.005 0.000 0.286 28 S C -1.444 173.271 174.600 0.192 0.000 1.099 28 S CA -0.791 57.442 58.200 0.055 0.000 0.913 28 S CB 2.237 65.455 63.200 0.029 0.000 1.085 28 S HN 0.644 nan 8.310 nan 0.000 0.480 29 V N 2.372 122.398 119.914 0.187 0.000 2.709 29 V HA 0.711 4.834 4.120 0.005 0.000 0.308 29 V C -0.452 175.797 176.094 0.258 0.000 1.062 29 V CA -0.751 61.723 62.300 0.290 0.000 0.901 29 V CB 2.099 34.136 31.823 0.356 0.000 1.003 29 V HN 0.989 nan 8.190 nan 0.000 0.425 30 S N 2.479 118.344 115.700 0.276 0.000 2.482 30 S HA 0.923 5.396 4.470 0.005 0.000 0.303 30 S C -0.191 174.552 174.600 0.238 0.000 1.091 30 S CA -0.399 57.926 58.200 0.209 0.000 1.057 30 S CB 1.927 65.201 63.200 0.123 0.000 1.031 30 S HN 1.220 nan 8.310 nan 0.000 0.485 31 G N 1.070 109.971 108.800 0.168 0.000 2.563 31 G HA2 0.672 4.635 3.960 0.005 0.000 0.302 31 G HA3 0.672 4.635 3.960 0.005 0.000 0.302 31 G C -1.492 173.296 174.900 -0.186 0.000 1.301 31 G CA -0.830 44.183 45.100 -0.146 0.000 0.965 31 G HN 0.723 nan 8.290 nan 0.000 0.480 32 E N -0.483 119.534 120.200 -0.305 0.000 2.340 32 E HA 0.699 5.051 4.350 0.005 0.000 0.273 32 E C -0.012 176.426 176.600 -0.270 0.000 0.891 32 E CA -0.683 55.590 56.400 -0.213 0.000 0.757 32 E CB 2.715 32.332 29.700 -0.139 0.000 1.231 32 E HN 0.948 nan 8.360 nan 0.000 0.439 33 G N 1.458 110.134 108.800 -0.207 0.000 2.452 33 G HA2 0.272 4.235 3.960 0.005 0.000 0.224 33 G HA3 0.272 4.235 3.960 0.005 0.000 0.224 33 G C -1.623 173.165 174.900 -0.187 0.000 1.208 33 G CA -0.543 44.432 45.100 -0.208 0.000 0.946 33 G HN 0.580 nan 8.290 nan 0.000 0.481 34 E N -1.351 118.713 120.200 -0.227 0.000 2.430 34 E HA 0.619 4.971 4.350 0.005 0.000 0.279 34 E C -0.561 175.803 176.600 -0.392 0.000 1.003 34 E CA -0.892 55.362 56.400 -0.243 0.000 0.801 34 E CB 1.849 31.467 29.700 -0.137 0.000 1.313 34 E HN 1.278 nan 8.360 nan 0.000 0.459 35 G N 0.246 108.715 108.800 -0.551 0.000 2.524 35 G HA2 0.477 4.440 3.960 0.005 0.000 0.310 35 G HA3 0.477 4.440 3.960 0.005 0.000 0.310 35 G C -1.598 173.231 174.900 -0.118 0.000 1.279 35 G CA -0.455 44.179 45.100 -0.776 0.000 0.974 35 G HN 0.415 nan 8.290 nan 0.000 0.484 36 D N 1.276 121.739 120.400 0.106 0.000 2.378 36 D HA 0.452 5.095 4.640 0.005 0.000 0.265 36 D C 1.156 177.685 176.300 0.383 0.000 1.229 36 D CA -0.115 54.072 54.000 0.312 0.000 0.914 36 D CB 1.315 42.291 40.800 0.294 0.000 1.140 36 D HN 0.369 nan 8.370 nan 0.000 0.516 37 A N 2.034 125.136 122.820 0.469 0.000 2.019 37 A HA -0.128 4.195 4.320 0.005 0.000 0.219 37 A C 2.005 179.677 177.584 0.146 0.000 1.164 37 A CA 1.523 53.764 52.037 0.340 0.000 0.644 37 A CB -0.345 18.819 19.000 0.273 0.000 0.805 37 A HN 0.517 nan 8.150 nan 0.000 0.449 38 T N -1.121 113.456 114.554 0.038 0.000 2.778 38 T HA -0.185 4.168 4.350 0.005 0.000 0.269 38 T C 1.000 175.407 174.700 -0.489 0.000 1.050 38 T CA 1.921 63.844 62.100 -0.296 0.000 1.137 38 T CB -0.417 68.133 68.868 -0.531 0.000 0.860 38 T HN 0.707 nan 8.240 nan 0.000 0.468 39 Y N -0.407 119.989 120.300 0.160 0.000 2.531 39 Y HA 0.453 5.006 4.550 0.005 0.000 0.249 39 Y C 1.700 177.744 175.900 0.240 0.000 1.168 39 Y CA -0.546 57.663 58.100 0.182 0.000 1.226 39 Y CB 0.044 38.625 38.460 0.202 0.000 1.177 39 Y HN 0.200 nan 8.280 nan 0.000 0.527 40 G N 1.489 110.450 108.800 0.268 0.000 2.225 40 G HA2 -0.356 3.607 3.960 0.005 0.000 0.267 40 G HA3 -0.356 3.607 3.960 0.005 0.000 0.267 40 G C 0.130 175.144 174.900 0.191 0.000 1.024 40 G CA 0.480 45.721 45.100 0.235 0.000 0.784 40 G HN 0.376 nan 8.290 nan 0.000 0.507 41 K N -0.180 120.303 120.400 0.138 0.000 2.235 41 K HA 0.727 5.050 4.320 0.005 0.000 0.266 41 K C -0.089 176.363 176.600 -0.246 0.000 0.980 41 K CA -0.915 55.255 56.287 -0.195 0.000 0.849 41 K CB 0.653 33.139 32.500 -0.023 0.000 1.098 41 K HN 0.157 nan 8.250 nan 0.000 0.445 42 L N 3.297 124.287 121.223 -0.387 0.000 2.365 42 L HA 0.476 4.819 4.340 0.005 0.000 0.273 42 L C -0.571 176.116 176.870 -0.305 0.000 1.000 42 L CA -0.820 53.828 54.840 -0.321 0.000 0.819 42 L CB 2.271 44.192 42.059 -0.229 0.000 1.284 42 L HN 0.758 nan 8.230 nan 0.000 0.418 43 T N 1.453 115.851 114.554 -0.259 0.000 2.890 43 T HA 0.790 5.142 4.350 0.005 0.000 0.295 43 T C -0.717 173.849 174.700 -0.224 0.000 0.993 43 T CA -0.617 61.358 62.100 -0.210 0.000 0.979 43 T CB 1.082 69.847 68.868 -0.172 0.000 0.967 43 T HN 0.305 nan 8.240 nan 0.000 0.441 44 L N 1.826 122.909 121.223 -0.234 0.000 2.424 44 L HA 0.690 5.033 4.340 0.005 0.000 0.258 44 L C -0.557 176.054 176.870 -0.432 0.000 0.995 44 L CA -1.034 53.565 54.840 -0.401 0.000 0.821 44 L CB 2.852 44.584 42.059 -0.545 0.000 1.383 44 L HN 0.629 nan 8.230 nan 0.000 0.410 45 K N 1.653 121.735 120.400 -0.530 0.000 2.376 45 K HA 0.633 4.956 4.320 0.005 0.000 0.257 45 K C -1.791 174.490 176.600 -0.531 0.000 0.939 45 K CA -0.375 55.685 56.287 -0.379 0.000 0.809 45 K CB 1.137 33.521 32.500 -0.194 0.000 1.121 45 K HN 0.333 nan 8.250 nan 0.000 0.425 46 F N 4.568 124.466 119.950 -0.086 0.000 2.480 46 F HA 0.522 5.051 4.527 0.004 0.000 0.329 46 F C 0.068 175.872 175.800 0.006 0.000 1.091 46 F CA -0.857 57.130 58.000 -0.021 0.000 0.972 46 F CB 1.434 40.429 39.000 -0.008 0.000 1.150 46 F HN 0.226 nan 8.300 nan 0.000 0.467 47 I N 2.348 123.131 120.570 0.355 0.000 2.498 47 I HA 0.244 4.416 4.170 0.005 0.000 0.290 47 I C -0.907 175.498 176.117 0.480 0.000 1.032 47 I CA -0.796 60.716 61.300 0.354 0.000 1.073 47 I CB 1.919 40.030 38.000 0.185 0.000 1.251 47 I HN 0.573 nan 8.210 nan 0.000 0.426 48 C N 5.108 124.735 119.300 0.545 0.000 2.442 48 C HA 0.218 4.681 4.460 0.005 0.000 0.362 48 C C 1.783 176.910 174.990 0.229 0.000 1.242 48 C CA -0.102 59.130 59.018 0.355 0.000 1.741 48 C CB -0.698 27.185 27.740 0.239 0.000 2.378 48 C HN 0.964 nan 8.230 nan 0.000 0.549 49 T N 0.797 115.464 114.554 0.188 0.000 3.129 49 T HA -0.025 4.328 4.350 0.005 0.000 0.251 49 T C 1.111 175.873 174.700 0.102 0.000 1.117 49 T CA 1.049 63.227 62.100 0.130 0.000 1.034 49 T CB -0.375 68.557 68.868 0.108 0.000 0.968 49 T HN 0.844 nan 8.240 nan 0.000 0.526 50 T N -2.429 112.192 114.554 0.112 0.000 3.054 50 T HA 0.637 4.990 4.350 0.005 0.000 0.255 50 T C 1.252 175.998 174.700 0.077 0.000 1.035 50 T CA 0.101 62.254 62.100 0.089 0.000 0.941 50 T CB 0.343 69.272 68.868 0.103 0.000 1.026 50 T HN 0.798 nan 8.240 nan 0.000 0.533 51 G N 1.814 110.662 108.800 0.080 0.000 2.390 51 G HA2 -0.029 3.934 3.960 0.005 0.000 0.202 51 G HA3 -0.029 3.934 3.960 0.005 0.000 0.202 51 G C -1.050 173.879 174.900 0.047 0.000 1.210 51 G CA -0.495 44.639 45.100 0.057 0.000 1.271 51 G HN 0.587 nan 8.290 nan 0.000 0.543 52 K N 0.504 120.908 120.400 0.006 0.000 2.249 52 K HA 0.627 4.950 4.320 0.005 0.000 0.280 52 K C 0.000 176.533 176.600 -0.113 0.000 1.033 52 K CA -0.516 55.747 56.287 -0.041 0.000 0.946 52 K CB 1.019 33.478 32.500 -0.069 0.000 1.005 52 K HN 0.660 nan 8.250 nan 0.000 0.469 53 L N 7.747 128.846 121.223 -0.206 0.000 2.360 53 L HA 0.277 4.620 4.340 0.005 0.000 0.276 53 L C -1.837 174.795 176.870 -0.397 0.000 1.121 53 L CA -1.311 53.244 54.840 -0.475 0.000 0.845 53 L CB 0.959 42.518 42.059 -0.832 0.000 1.143 53 L HN 0.729 nan 8.230 nan 0.000 0.452 54 P HA 0.022 nan 4.420 nan 0.000 0.249 54 P C -0.390 176.570 177.300 -0.566 0.000 1.229 54 P CA 0.394 63.269 63.100 -0.375 0.000 0.788 54 P CB 0.140 31.617 31.700 -0.372 0.000 1.072 55 V N -4.959 114.538 119.914 -0.694 0.000 3.102 55 V HA 0.727 4.850 4.120 0.005 0.000 0.312 55 V C -3.196 172.566 176.094 -0.555 0.000 1.135 55 V CA -3.382 58.485 62.300 -0.721 0.000 1.022 55 V CB 1.425 32.892 31.823 -0.593 0.000 1.056 55 V HN -0.343 nan 8.190 nan 0.000 0.436 56 P HA 0.229 nan 4.420 nan 0.000 0.271 56 P C -0.163 177.075 177.300 -0.104 0.000 1.216 56 P CA 0.165 63.176 63.100 -0.150 0.000 0.771 56 P CB 0.429 32.065 31.700 -0.107 0.000 0.864 57 W N 4.218 125.552 121.300 0.057 0.000 2.321 57 W HA -0.149 4.514 4.660 0.005 0.000 0.306 57 W C -0.675 175.884 176.519 0.066 0.000 1.217 57 W CA 1.483 58.871 57.345 0.071 0.000 1.257 57 W CB -2.423 27.163 29.460 0.210 0.000 1.145 57 W HN 0.549 nan 8.180 nan 0.000 0.509 58 P HA -0.201 nan 4.420 nan 0.000 0.218 58 P C 1.612 179.116 177.300 0.340 0.000 1.148 58 P CA 2.810 66.121 63.100 0.351 0.000 0.822 58 P CB -0.518 31.369 31.700 0.312 0.000 0.784 59 T N -3.853 110.750 114.554 0.081 0.000 3.072 59 T HA -0.020 4.332 4.350 0.005 0.000 0.266 59 T C 1.413 176.386 174.700 0.454 0.000 1.127 59 T CA 0.793 63.025 62.100 0.219 0.000 1.107 59 T CB -0.940 67.974 68.868 0.076 0.000 0.910 59 T HN 0.083 nan 8.240 nan 0.000 0.513 60 L N 0.235 121.627 121.223 0.283 0.000 2.640 60 L HA 0.267 4.610 4.340 0.005 0.000 0.230 60 L C 2.377 179.337 176.870 0.149 0.000 1.123 60 L CA -0.145 54.821 54.840 0.210 0.000 0.900 60 L CB -0.018 42.083 42.059 0.070 0.000 1.146 60 L HN 0.125 nan 8.230 nan 0.000 0.484 61 V N 0.505 120.516 119.914 0.162 0.000 2.295 61 V HA -0.288 3.834 4.120 0.005 0.000 0.246 61 V C 2.764 178.883 176.094 0.042 0.000 1.049 61 V CA 2.685 64.966 62.300 -0.031 0.000 1.024 61 V CB -0.785 30.854 31.823 -0.306 0.000 0.648 61 V HN 0.661 nan 8.190 nan 0.000 0.447 62 T N -3.261 111.429 114.554 0.227 0.000 2.915 62 T HA -0.184 4.169 4.350 0.005 0.000 0.269 62 T C 1.736 176.576 174.700 0.234 0.000 1.071 62 T CA 1.893 64.147 62.100 0.257 0.000 1.132 62 T CB -0.560 68.576 68.868 0.445 0.000 0.878 62 T HN 0.453 nan 8.240 nan 0.000 0.479 63 T N 1.836 116.524 114.554 0.223 0.000 2.851 63 T HA 0.279 4.632 4.350 0.005 0.000 0.262 63 T C 0.990 175.747 174.700 0.095 0.000 1.043 63 T CA 0.347 62.547 62.100 0.168 0.000 1.140 63 T CB -0.348 68.613 68.868 0.154 0.000 0.872 63 T HN 0.303 nan 8.240 nan 0.000 0.446 69 Q N 0.461 120.205 119.800 -0.094 0.000 2.439 69 Q HA -0.094 4.249 4.340 0.005 0.000 0.211 69 Q C 2.176 177.841 176.000 -0.558 0.000 0.978 69 Q CA 1.973 57.465 55.803 -0.518 0.000 0.897 69 Q CB -0.222 27.732 28.738 -1.307 0.000 0.956 69 Q HN 1.106 nan 8.270 nan 0.000 0.483 70 C N -1.354 117.768 119.300 -0.298 0.000 2.422 70 C HA -0.043 4.419 4.460 0.005 0.000 0.286 70 C C 1.627 176.174 174.990 -0.738 0.000 1.412 70 C CA -0.215 58.519 59.018 -0.473 0.000 1.786 70 C CB -1.387 26.041 27.740 -0.520 0.000 1.835 70 C HN 0.263 nan 8.230 nan 0.000 0.533 71 F N 2.073 121.937 119.950 -0.143 0.000 2.797 71 F HA 0.205 4.735 4.527 0.005 0.000 0.302 71 F C 1.576 177.363 175.800 -0.022 0.000 1.130 71 F CA -0.008 57.969 58.000 -0.039 0.000 1.387 71 F CB -0.498 38.524 39.000 0.037 0.000 1.107 71 F HN 0.042 nan 8.300 nan 0.000 0.577 72 S N 0.847 116.583 115.700 0.059 0.000 2.568 72 S HA 0.062 4.535 4.470 0.005 0.000 0.282 72 S C 0.551 175.229 174.600 0.131 0.000 1.338 72 S CA -0.560 57.690 58.200 0.083 0.000 1.045 72 S CB 0.505 63.758 63.200 0.089 0.000 0.873 72 S HN 0.268 nan 8.310 nan 0.000 0.516 73 R N 2.100 122.644 120.500 0.073 0.000 2.242 73 R HA 0.145 4.488 4.340 0.005 0.000 0.334 73 R C -1.474 174.806 176.300 -0.033 0.000 1.071 73 R CA -0.157 55.977 56.100 0.056 0.000 0.922 73 R CB 0.037 30.361 30.300 0.041 0.000 1.023 73 R HN 0.556 nan 8.270 nan 0.000 0.458 74 Y N 6.460 126.726 120.300 -0.056 0.000 2.350 74 Y HA 0.259 4.812 4.550 0.005 0.000 0.340 74 Y C -1.738 174.093 175.900 -0.115 0.000 1.006 74 Y CA -2.258 55.783 58.100 -0.098 0.000 1.166 74 Y CB 1.147 39.545 38.460 -0.102 0.000 1.168 74 Y HN 0.590 nan 8.280 nan 0.000 0.502 75 P HA -0.088 nan 4.420 nan 0.000 0.266 75 P C 0.468 177.725 177.300 -0.072 0.000 1.193 75 P CA 0.374 63.422 63.100 -0.087 0.000 0.770 75 P CB 0.805 32.393 31.700 -0.187 0.000 0.836 76 D N 1.626 122.035 120.400 0.014 0.000 2.133 76 D HA -0.266 4.377 4.640 0.005 0.000 0.195 76 D C 1.466 177.793 176.300 0.045 0.000 0.997 76 D CA 1.693 55.713 54.000 0.034 0.000 0.840 76 D CB -0.253 40.582 40.800 0.057 0.000 0.947 76 D HN 0.656 nan 8.370 nan 0.000 0.452 77 H N -1.547 117.541 119.070 0.029 0.000 2.545 77 H HA 0.101 4.660 4.556 0.005 0.000 0.282 77 H C 1.332 176.704 175.328 0.074 0.000 1.020 77 H CA 0.871 56.941 56.048 0.037 0.000 1.243 77 H CB -0.184 29.589 29.762 0.019 0.000 1.377 77 H HN 0.242 nan 8.280 nan 0.000 0.581 78 M N 0.035 119.450 119.600 -0.308 0.000 2.346 78 M HA 0.182 4.665 4.480 0.005 0.000 0.280 78 M C 0.999 177.349 176.300 0.082 0.000 1.075 78 M CA 0.038 55.277 55.300 -0.102 0.000 0.989 78 M CB 0.584 33.014 32.600 -0.283 0.000 1.447 78 M HN 0.133 nan 8.290 nan 0.000 0.511 79 K N 0.424 120.826 120.400 0.005 0.000 2.442 79 K HA -0.044 4.279 4.320 0.005 0.000 0.198 79 K C 1.547 178.050 176.600 -0.161 0.000 1.042 79 K CA 0.636 56.888 56.287 -0.058 0.000 0.958 79 K CB 0.179 32.653 32.500 -0.043 0.000 0.766 79 K HN 0.298 nan 8.250 nan 0.000 0.474 80 Q N -0.081 119.609 119.800 -0.184 0.000 2.482 80 Q HA -0.058 4.285 4.340 0.005 0.000 0.209 80 Q C 0.527 176.175 176.000 -0.588 0.000 0.961 80 Q CA 0.875 56.465 55.803 -0.355 0.000 0.945 80 Q CB 0.269 28.783 28.738 -0.373 0.000 1.012 80 Q HN 0.488 nan 8.270 nan 0.000 0.515 81 H N -0.964 117.990 119.070 -0.193 0.000 2.592 81 H HA 0.121 4.680 4.556 0.004 0.000 0.279 81 H C -0.366 174.733 175.328 -0.381 0.000 1.089 81 H CA -0.163 55.756 56.048 -0.215 0.000 1.150 81 H CB 0.816 30.426 29.762 -0.254 0.000 1.575 81 H HN 0.073 nan 8.280 nan 0.000 0.547 82 D N 0.906 120.966 120.400 -0.566 0.000 2.479 82 D HA -0.044 4.599 4.640 0.005 0.000 0.218 82 D C 0.986 177.008 176.300 -0.464 0.000 1.131 82 D CA -0.583 52.862 54.000 -0.924 0.000 0.916 82 D CB -0.239 39.880 40.800 -1.134 0.000 1.022 82 D HN 0.070 nan 8.370 nan 0.000 0.515 83 F N 3.520 123.145 119.950 -0.541 0.000 2.095 83 F HA -0.170 4.359 4.527 0.003 0.000 0.298 83 F C 1.189 176.688 175.800 -0.502 0.000 1.104 83 F CA 1.488 59.165 58.000 -0.538 0.000 1.232 83 F CB -0.209 38.377 39.000 -0.689 0.000 0.987 83 F HN 0.237 nan 8.300 nan 0.000 0.475 84 F N 1.047 120.791 119.950 -0.343 0.000 2.102 84 F HA -0.146 4.384 4.527 0.005 0.000 0.298 84 F C 2.376 177.935 175.800 -0.401 0.000 1.105 84 F CA 1.780 59.479 58.000 -0.503 0.000 1.239 84 F CB -1.020 37.808 39.000 -0.287 0.000 0.991 84 F HN -0.130 nan 8.300 nan 0.000 0.474 85 K N 0.150 120.408 120.400 -0.236 0.000 2.155 85 K HA -0.102 4.221 4.320 0.005 0.000 0.203 85 K C 2.254 178.780 176.600 -0.123 0.000 1.052 85 K CA 1.365 57.505 56.287 -0.245 0.000 0.948 85 K CB -0.385 31.898 32.500 -0.360 0.000 0.728 85 K HN 0.314 nan 8.250 nan 0.000 0.448 86 S N 0.840 116.381 115.700 -0.265 0.000 2.447 86 S HA -0.074 4.399 4.470 0.005 0.000 0.233 86 S C 2.052 176.512 174.600 -0.233 0.000 1.006 86 S CA 0.907 58.965 58.200 -0.237 0.000 0.957 86 S CB -0.092 62.939 63.200 -0.282 0.000 0.773 86 S HN 0.262 nan 8.310 nan 0.000 0.507 87 A N 0.989 123.608 122.820 -0.335 0.000 2.208 87 A HA 0.400 4.722 4.320 0.005 0.000 0.209 87 A C 0.997 178.592 177.584 0.018 0.000 1.161 87 A CA 0.161 52.074 52.037 -0.207 0.000 0.782 87 A CB -0.321 18.501 19.000 -0.296 0.000 0.816 87 A HN 0.499 nan 8.150 nan 0.000 0.477 88 M N -0.055 119.606 119.600 0.101 0.000 2.288 88 M HA 0.245 4.728 4.480 0.005 0.000 0.334 88 M C -1.784 174.603 176.300 0.145 0.000 1.150 88 M CA -2.373 53.070 55.300 0.237 0.000 1.118 88 M CB 0.373 33.276 32.600 0.505 0.000 1.501 88 M HN -0.043 nan 8.290 nan 0.000 0.462 89 P HA 0.065 nan 4.420 nan 0.000 0.251 89 P C 0.370 177.786 177.300 0.194 0.000 1.223 89 P CA 0.747 64.002 63.100 0.259 0.000 0.796 89 P CB 0.322 32.077 31.700 0.092 0.000 1.068 90 E N 0.495 120.760 120.200 0.108 0.000 2.153 90 E HA 0.165 4.518 4.350 0.005 0.000 0.194 90 E C 1.358 178.001 176.600 0.070 0.000 0.988 90 E CA 1.268 57.713 56.400 0.076 0.000 0.811 90 E CB -0.624 29.107 29.700 0.052 0.000 0.746 90 E HN 0.335 nan 8.360 nan 0.000 0.466 91 G N -0.625 108.227 108.800 0.085 0.000 2.549 91 G HA2 -0.051 3.911 3.960 0.005 0.000 0.404 91 G HA3 -0.051 3.911 3.960 0.005 0.000 0.404 91 G C -1.203 173.775 174.900 0.129 0.000 1.292 91 G CA -0.567 44.560 45.100 0.045 0.000 0.935 91 G HN 0.282 nan 8.290 nan 0.000 0.512 92 Y N -2.967 117.383 120.300 0.083 0.000 2.588 92 Y HA 0.768 5.320 4.550 0.004 0.000 0.343 92 Y C -0.303 175.682 175.900 0.143 0.000 1.065 92 Y CA -1.598 56.589 58.100 0.145 0.000 1.038 92 Y CB 1.352 39.962 38.460 0.251 0.000 1.297 92 Y HN 0.774 nan 8.280 nan 0.000 0.467 93 V N 3.006 123.109 119.914 0.316 0.000 2.370 93 V HA 0.348 4.471 4.120 0.005 0.000 0.283 93 V C -0.466 175.808 176.094 0.300 0.000 1.023 93 V CA -0.626 61.798 62.300 0.207 0.000 0.857 93 V CB 1.169 33.073 31.823 0.135 0.000 0.985 93 V HN 0.848 nan 8.190 nan 0.000 0.443 94 Q N 3.849 123.811 119.800 0.270 0.000 2.307 94 Q HA 0.469 4.812 4.340 0.005 0.000 0.262 94 Q C -0.887 175.200 176.000 0.144 0.000 0.961 94 Q CA -0.470 55.490 55.803 0.261 0.000 0.882 94 Q CB 1.531 30.466 28.738 0.328 0.000 1.264 94 Q HN 0.802 nan 8.270 nan 0.000 0.446 95 E N 3.632 123.886 120.200 0.090 0.000 2.187 95 E HA 0.492 4.845 4.350 0.005 0.000 0.268 95 E C -1.025 175.583 176.600 0.014 0.000 0.896 95 E CA -0.635 55.794 56.400 0.048 0.000 0.766 95 E CB 2.049 31.762 29.700 0.023 0.000 1.142 95 E HN 0.400 nan 8.360 nan 0.000 0.408 96 R N 1.199 121.721 120.500 0.037 0.000 2.795 96 R HA 0.525 4.868 4.340 0.005 0.000 0.275 96 R C -0.973 175.344 176.300 0.027 0.000 0.981 96 R CA -0.837 55.273 56.100 0.016 0.000 0.917 96 R CB 2.418 32.753 30.300 0.059 0.000 1.202 96 R HN 0.383 nan 8.270 nan 0.000 0.469 97 T N 2.722 117.284 114.554 0.013 0.000 2.792 97 T HA 0.493 4.845 4.350 0.005 0.000 0.280 97 T C -0.060 174.558 174.700 -0.137 0.000 0.990 97 T CA -0.475 61.628 62.100 0.004 0.000 0.960 97 T CB 0.829 69.730 68.868 0.056 0.000 0.939 97 T HN 0.310 nan 8.240 nan 0.000 0.439 98 I N 2.768 123.215 120.570 -0.204 0.000 2.382 98 I HA 0.312 4.485 4.170 0.005 0.000 0.285 98 I C 0.047 175.866 176.117 -0.497 0.000 1.007 98 I CA -0.559 60.411 61.300 -0.549 0.000 1.142 98 I CB 1.472 39.075 38.000 -0.662 0.000 1.289 98 I HN 0.492 nan 8.210 nan 0.000 0.453 99 S N 6.413 121.820 115.700 -0.488 0.000 2.448 99 S HA 0.488 4.961 4.470 0.005 0.000 0.320 99 S C -0.403 173.958 174.600 -0.399 0.000 1.071 99 S CA -0.486 57.520 58.200 -0.324 0.000 1.113 99 S CB 0.234 63.316 63.200 -0.197 0.000 0.972 99 S HN 0.254 nan 8.310 nan 0.000 0.465 100 F N 2.966 122.808 119.950 -0.181 0.000 2.445 100 F HA 0.262 4.792 4.527 0.004 0.000 0.359 100 F C 0.974 176.709 175.800 -0.109 0.000 1.101 100 F CA -0.566 57.367 58.000 -0.112 0.000 1.177 100 F CB 0.559 39.514 39.000 -0.076 0.000 1.110 100 F HN 0.375 nan 8.300 nan 0.000 0.522 101 K N 3.865 124.302 120.400 0.061 0.000 2.484 101 K HA -0.076 4.247 4.320 0.005 0.000 0.280 101 K C 0.101 176.720 176.600 0.031 0.000 1.013 101 K CA 0.276 56.574 56.287 0.019 0.000 1.029 101 K CB 0.211 32.720 32.500 0.015 0.000 0.902 101 K HN 0.720 nan 8.250 nan 0.000 0.481 102 D N 1.706 122.103 120.400 -0.006 0.000 3.012 102 D HA -0.210 4.432 4.640 0.005 0.000 0.222 102 D C -0.417 175.869 176.300 -0.024 0.000 1.167 102 D CA 1.401 55.394 54.000 -0.013 0.000 0.854 102 D CB -0.506 40.296 40.800 0.003 0.000 1.107 102 D HN 0.716 nan 8.370 nan 0.000 0.421 103 D N -2.084 118.285 120.400 -0.053 0.000 3.236 103 D HA 0.534 5.177 4.640 0.005 0.000 0.325 103 D C 0.641 176.730 176.300 -0.350 0.000 1.352 103 D CA 0.271 54.191 54.000 -0.134 0.000 0.979 103 D CB 0.514 41.293 40.800 -0.035 0.000 1.410 103 D HN 0.010 nan 8.370 nan 0.000 0.588 104 G N -0.324 107.921 108.800 -0.925 0.000 2.535 104 G HA2 0.443 4.406 3.960 0.005 0.000 0.282 104 G HA3 0.443 4.406 3.960 0.005 0.000 0.282 104 G C -0.295 174.055 174.900 -0.917 0.000 1.350 104 G CA -0.332 43.884 45.100 -1.474 0.000 1.039 104 G HN 0.597 nan 8.290 nan 0.000 0.509 105 N N -1.865 116.513 118.700 -0.536 0.000 2.229 105 N HA 0.293 5.035 4.740 0.005 0.000 0.298 105 N C -1.879 173.901 175.510 0.450 0.000 1.114 105 N CA -0.648 52.418 53.050 0.027 0.000 0.776 105 N CB 1.879 40.352 38.487 -0.023 0.000 1.501 105 N HN 0.275 nan 8.380 nan 0.000 0.474 106 Y N 0.388 120.923 120.300 0.391 0.000 2.334 106 Y HA 0.415 4.968 4.550 0.004 0.000 0.328 106 Y C 0.411 176.385 175.900 0.122 0.000 1.130 106 Y CA -0.793 57.478 58.100 0.287 0.000 1.163 106 Y CB 1.203 39.835 38.460 0.287 0.000 1.207 106 Y HN 0.290 nan 8.280 nan 0.000 0.471 107 K N 1.822 122.380 120.400 0.263 0.000 2.292 107 K HA 0.587 4.910 4.320 0.005 0.000 0.257 107 K C -0.591 176.075 176.600 0.110 0.000 0.940 107 K CA -0.704 55.670 56.287 0.146 0.000 0.811 107 K CB 1.744 34.307 32.500 0.104 0.000 1.120 107 K HN 0.763 nan 8.250 nan 0.000 0.428 108 T N -0.190 114.418 114.554 0.091 0.000 2.900 108 T HA 0.520 4.873 4.350 0.005 0.000 0.295 108 T C -0.707 174.028 174.700 0.059 0.000 1.044 108 T CA -1.043 61.097 62.100 0.067 0.000 0.995 108 T CB 1.964 70.885 68.868 0.087 0.000 1.072 108 T HN 0.571 nan 8.240 nan 0.000 0.473 109 R N 1.091 121.617 120.500 0.044 0.000 2.532 109 R HA 0.710 5.053 4.340 0.005 0.000 0.297 109 R C -1.606 174.720 176.300 0.043 0.000 0.984 109 R CA -0.651 55.477 56.100 0.047 0.000 0.884 109 R CB 1.560 31.881 30.300 0.035 0.000 1.182 109 R HN 1.009 nan 8.270 nan 0.000 0.442 110 A N 3.799 126.655 122.820 0.060 0.000 2.371 110 A HA 0.477 4.799 4.320 0.005 0.000 0.311 110 A C -1.152 176.444 177.584 0.021 0.000 1.068 110 A CA -0.725 51.338 52.037 0.044 0.000 0.744 110 A CB 1.641 20.681 19.000 0.067 0.000 1.239 110 A HN 0.776 nan 8.150 nan 0.000 0.435 111 E N 1.176 121.365 120.200 -0.018 0.000 2.145 111 E HA 0.491 4.843 4.350 0.005 0.000 0.270 111 E C -1.303 175.214 176.600 -0.139 0.000 0.906 111 E CA -0.590 55.773 56.400 -0.062 0.000 0.761 111 E CB 2.134 31.817 29.700 -0.029 0.000 1.116 111 E HN 0.368 nan 8.360 nan 0.000 0.408 112 V N 4.859 124.586 119.914 -0.312 0.000 2.378 112 V HA 0.422 4.545 4.120 0.005 0.000 0.288 112 V C -0.149 175.734 176.094 -0.352 0.000 1.016 112 V CA -0.516 61.541 62.300 -0.405 0.000 0.840 112 V CB 0.927 32.283 31.823 -0.778 0.000 0.994 112 V HN 0.668 nan 8.190 nan 0.000 0.431 113 K N 3.358 123.625 120.400 -0.222 0.000 2.607 113 K HA 0.569 4.892 4.320 0.005 0.000 0.287 113 K C -1.619 174.884 176.600 -0.161 0.000 0.996 113 K CA -0.918 55.290 56.287 -0.131 0.000 0.876 113 K CB 1.449 33.926 32.500 -0.038 0.000 1.496 113 K HN 0.198 nan 8.250 nan 0.000 0.415 114 F N 1.468 121.416 119.950 -0.003 0.000 2.412 114 F HA 0.229 4.758 4.527 0.004 0.000 0.348 114 F C 0.390 176.184 175.800 -0.009 0.000 1.102 114 F CA 0.160 58.154 58.000 -0.010 0.000 1.196 114 F CB 1.040 40.017 39.000 -0.038 0.000 1.144 114 F HN 0.313 nan 8.300 nan 0.000 0.541 115 E N 2.783 123.092 120.200 0.183 0.000 2.149 115 E HA 0.357 4.709 4.350 0.005 0.000 0.255 115 E C 0.722 177.401 176.600 0.131 0.000 0.888 115 E CA 0.000 56.471 56.400 0.118 0.000 0.742 115 E CB 1.157 30.894 29.700 0.062 0.000 1.164 115 E HN 0.805 nan 8.360 nan 0.000 0.422 116 G N 4.780 113.641 108.800 0.102 0.000 2.622 116 G HA2 -0.367 3.596 3.960 0.005 0.000 0.307 116 G HA3 -0.367 3.596 3.960 0.005 0.000 0.307 116 G C 0.502 175.459 174.900 0.094 0.000 1.226 116 G CA 0.508 45.644 45.100 0.060 0.000 0.997 116 G HN 0.529 nan 8.290 nan 0.000 0.551 117 D N 1.252 121.699 120.400 0.078 0.000 2.340 117 D HA 0.217 4.860 4.640 0.005 0.000 0.220 117 D C 1.016 177.475 176.300 0.265 0.000 1.039 117 D CA 1.078 55.130 54.000 0.086 0.000 0.866 117 D CB 0.067 40.881 40.800 0.023 0.000 0.913 117 D HN 0.324 nan 8.370 nan 0.000 0.523 118 T N 1.666 116.374 114.554 0.258 0.000 2.795 118 T HA 0.227 4.580 4.350 0.005 0.000 0.282 118 T C -0.028 174.721 174.700 0.082 0.000 0.980 118 T CA -0.646 61.557 62.100 0.171 0.000 1.012 118 T CB 1.954 70.870 68.868 0.080 0.000 0.936 118 T HN -0.093 nan 8.240 nan 0.000 0.457 119 L N 5.436 126.619 121.223 -0.066 0.000 2.281 119 L HA 0.516 4.859 4.340 0.005 0.000 0.285 119 L C -0.861 175.940 176.870 -0.115 0.000 1.074 119 L CA -0.187 54.434 54.840 -0.365 0.000 0.817 119 L CB 0.555 42.458 42.059 -0.260 0.000 1.168 119 L HN 0.391 nan 8.230 nan 0.000 0.434 120 V N 5.412 125.242 119.914 -0.140 0.000 2.459 120 V HA 0.399 4.521 4.120 0.005 0.000 0.295 120 V C -0.138 175.924 176.094 -0.054 0.000 1.029 120 V CA -0.854 61.415 62.300 -0.052 0.000 0.874 120 V CB 1.948 33.752 31.823 -0.032 0.000 0.985 120 V HN 0.789 nan 8.190 nan 0.000 0.438 121 N N 4.043 122.742 118.700 -0.002 0.000 2.518 121 N HA 0.406 5.149 4.740 0.005 0.000 0.254 121 N C -0.691 174.835 175.510 0.027 0.000 0.979 121 N CA -0.464 52.591 53.050 0.008 0.000 0.930 121 N CB 1.005 39.530 38.487 0.062 0.000 1.152 121 N HN 0.592 nan 8.380 nan 0.000 0.505 122 R N 3.311 123.814 120.500 0.005 0.000 2.387 122 R HA 0.569 4.912 4.340 0.005 0.000 0.314 122 R C -0.547 175.759 176.300 0.011 0.000 0.958 122 R CA -0.623 55.484 56.100 0.012 0.000 0.846 122 R CB 1.299 31.599 30.300 0.001 0.000 1.147 122 R HN 0.507 nan 8.270 nan 0.000 0.447 123 I N 1.661 122.239 120.570 0.013 0.000 2.545 123 I HA 0.281 4.453 4.170 0.005 0.000 0.292 123 I C -0.365 175.735 176.117 -0.027 0.000 1.040 123 I CA -0.645 60.659 61.300 0.006 0.000 1.068 123 I CB 2.442 40.454 38.000 0.019 0.000 1.251 123 I HN 0.400 nan 8.210 nan 0.000 0.424 124 E N 5.827 126.009 120.200 -0.030 0.000 2.171 124 E HA 0.627 4.980 4.350 0.005 0.000 0.271 124 E C -1.272 175.288 176.600 -0.067 0.000 0.916 124 E CA -0.743 55.620 56.400 -0.063 0.000 0.774 124 E CB 2.937 32.610 29.700 -0.044 0.000 1.128 124 E HN 0.386 nan 8.360 nan 0.000 0.403 125 L N 2.948 124.090 121.223 -0.134 0.000 2.362 125 L HA 0.562 4.904 4.340 0.005 0.000 0.275 125 L C -1.362 175.429 176.870 -0.132 0.000 0.998 125 L CA -0.813 53.945 54.840 -0.136 0.000 0.820 125 L CB 1.165 43.089 42.059 -0.225 0.000 1.270 125 L HN 0.280 nan 8.230 nan 0.000 0.415 126 K N 3.259 123.643 120.400 -0.028 0.000 2.463 126 K HA 0.740 5.063 4.320 0.005 0.000 0.255 126 K C -0.783 175.918 176.600 0.168 0.000 0.942 126 K CA -0.331 55.975 56.287 0.032 0.000 0.814 126 K CB 2.008 34.533 32.500 0.042 0.000 1.122 126 K HN 0.654 nan 8.250 nan 0.000 0.425 127 G N 4.560 113.499 108.800 0.233 0.000 2.461 127 G HA2 0.702 4.665 3.960 0.005 0.000 0.323 127 G HA3 0.702 4.665 3.960 0.005 0.000 0.323 127 G C -0.812 174.370 174.900 0.471 0.000 1.229 127 G CA -0.799 44.633 45.100 0.552 0.000 0.941 127 G HN 0.713 nan 8.290 nan 0.000 0.477 128 I N -1.195 119.647 120.570 0.454 0.000 3.074 128 I HA 0.782 4.954 4.170 0.005 0.000 0.310 128 I C -0.191 175.978 176.117 0.086 0.000 1.153 128 I CA -0.983 60.471 61.300 0.257 0.000 0.993 128 I CB 2.621 40.699 38.000 0.129 0.000 1.237 128 I HN 0.534 nan 8.210 nan 0.000 0.443 129 D N 1.037 121.471 120.400 0.058 0.000 2.981 129 D HA -0.210 4.433 4.640 0.005 0.000 0.223 129 D C -0.923 175.270 176.300 -0.178 0.000 1.151 129 D CA 0.951 54.914 54.000 -0.062 0.000 0.827 129 D CB -1.057 39.675 40.800 -0.114 0.000 1.101 129 D HN 0.478 nan 8.370 nan 0.000 0.426 130 F N 0.689 120.659 119.950 0.032 0.000 2.382 130 F HA 0.343 4.873 4.527 0.004 0.000 0.331 130 F C 1.520 177.319 175.800 -0.000 0.000 1.121 130 F CA -0.188 57.812 58.000 -0.000 0.000 1.183 130 F CB 0.738 39.729 39.000 -0.014 0.000 1.207 130 F HN -0.305 nan 8.300 nan 0.000 0.555 131 K N 2.029 122.518 120.400 0.148 0.000 2.349 131 K HA 0.068 4.391 4.320 0.005 0.000 0.288 131 K C 0.535 177.190 176.600 0.091 0.000 1.058 131 K CA -0.075 56.264 56.287 0.087 0.000 0.953 131 K CB 0.857 33.383 32.500 0.044 0.000 0.997 131 K HN 0.551 nan 8.250 nan 0.000 0.477 132 E N 1.047 121.293 120.200 0.078 0.000 2.153 132 E HA -0.170 4.183 4.350 0.005 0.000 0.194 132 E C 0.447 177.056 176.600 0.014 0.000 0.988 132 E CA 1.148 57.583 56.400 0.059 0.000 0.811 132 E CB 0.111 29.857 29.700 0.077 0.000 0.746 132 E HN 0.421 nan 8.360 nan 0.000 0.466 133 D N -0.009 120.402 120.400 0.018 0.000 2.643 133 D HA 0.152 4.795 4.640 0.005 0.000 0.244 133 D C 0.274 176.574 176.300 0.001 0.000 1.257 133 D CA -0.003 53.999 54.000 0.004 0.000 0.831 133 D CB -0.071 40.735 40.800 0.009 0.000 1.043 133 D HN 0.092 nan 8.370 nan 0.000 0.488 134 G N -0.033 108.768 108.800 0.003 0.000 2.553 134 G HA2 -0.045 3.917 3.960 0.005 0.000 0.278 134 G HA3 -0.045 3.917 3.960 0.005 0.000 0.278 134 G C 1.150 176.030 174.900 -0.032 0.000 1.349 134 G CA -0.320 44.781 45.100 0.001 0.000 1.037 134 G HN 0.096 nan 8.290 nan 0.000 0.508 135 N N -0.952 117.729 118.700 -0.031 0.000 2.381 135 N HA -0.073 4.670 4.740 0.005 0.000 0.182 135 N C 1.965 177.383 175.510 -0.153 0.000 1.025 135 N CA 0.665 53.682 53.050 -0.055 0.000 0.888 135 N CB -0.004 38.473 38.487 -0.016 0.000 0.965 135 N HN 0.345 nan 8.380 nan 0.000 0.438 136 I N 0.371 120.814 120.570 -0.212 0.000 2.522 136 I HA -0.026 4.146 4.170 0.005 0.000 0.240 136 I C 2.081 177.895 176.117 -0.505 0.000 1.078 136 I CA 0.503 61.556 61.300 -0.412 0.000 1.422 136 I CB -0.404 37.260 38.000 -0.561 0.000 1.188 136 I HN -0.066 nan 8.210 nan 0.000 0.442 137 L N 0.351 121.349 121.223 -0.376 0.000 2.362 137 L HA -0.029 4.314 4.340 0.005 0.000 0.219 137 L C 2.056 178.751 176.870 -0.292 0.000 1.134 137 L CA 1.021 55.623 54.840 -0.398 0.000 0.807 137 L CB -0.780 41.147 42.059 -0.220 0.000 0.927 137 L HN 0.405 nan 8.230 nan 0.000 0.447 138 G N -2.771 105.922 108.800 -0.179 0.000 2.985 138 G HA2 -0.045 3.918 3.960 0.005 0.000 0.209 138 G HA3 -0.045 3.918 3.960 0.005 0.000 0.209 138 G C 0.267 175.183 174.900 0.027 0.000 1.165 138 G CA -0.291 44.780 45.100 -0.048 0.000 0.776 138 G HN 0.537 nan 8.290 nan 0.000 0.541 139 H N -0.224 118.775 119.070 -0.119 0.000 2.672 139 H HA -0.113 4.446 4.556 0.005 0.000 0.325 139 H C 0.504 175.800 175.328 -0.053 0.000 1.158 139 H CA 1.219 57.206 56.048 -0.100 0.000 1.134 139 H CB -1.114 28.586 29.762 -0.103 0.000 1.553 139 H HN 0.488 nan 8.280 nan 0.000 0.419 140 K N 0.791 121.201 120.400 0.017 0.000 2.399 140 K HA 0.299 4.622 4.320 0.005 0.000 0.204 140 K C 0.623 177.247 176.600 0.040 0.000 1.023 140 K CA -0.012 56.294 56.287 0.031 0.000 1.127 140 K CB 1.132 33.641 32.500 0.015 0.000 0.856 140 K HN 0.164 nan 8.250 nan 0.000 0.514 141 L N 1.741 122.988 121.223 0.040 0.000 2.309 141 L HA 0.280 4.623 4.340 0.005 0.000 0.282 141 L C 0.329 177.267 176.870 0.114 0.000 1.036 141 L CA -0.757 54.120 54.840 0.063 0.000 0.806 141 L CB 1.338 43.404 42.059 0.011 0.000 1.220 141 L HN 0.082 nan 8.230 nan 0.000 0.429 142 E N 0.915 121.191 120.200 0.127 0.000 2.404 142 E HA -0.050 4.302 4.350 0.005 0.000 0.261 142 E C -1.049 175.685 176.600 0.224 0.000 1.074 142 E CA -0.096 56.399 56.400 0.157 0.000 0.917 142 E CB 0.706 30.482 29.700 0.126 0.000 0.965 142 E HN 0.339 nan 8.360 nan 0.000 0.433 143 Y N 4.400 124.764 120.300 0.107 0.000 2.636 143 Y HA 0.102 4.655 4.550 0.004 0.000 0.334 143 Y C -0.761 175.221 175.900 0.137 0.000 1.286 143 Y CA -0.265 57.911 58.100 0.128 0.000 1.688 143 Y CB -0.817 37.697 38.460 0.090 0.000 1.662 143 Y HN 0.504 nan 8.280 nan 0.000 0.465 144 N N 1.163 119.881 118.700 0.030 0.000 3.308 144 N HA 0.361 5.104 4.740 0.005 0.000 0.276 144 N C -2.392 173.231 175.510 0.188 0.000 1.533 144 N CA -1.042 52.037 53.050 0.048 0.000 0.878 144 N CB 1.218 39.754 38.487 0.081 0.000 1.566 144 N HN 0.130 nan 8.380 nan 0.000 0.546 145 Y N -0.764 119.558 120.300 0.037 0.000 2.376 145 Y HA 0.419 4.972 4.550 0.004 0.000 0.321 145 Y C -1.394 174.555 175.900 0.082 0.000 1.189 145 Y CA -0.599 57.559 58.100 0.098 0.000 1.069 145 Y CB 1.536 40.042 38.460 0.076 0.000 1.292 145 Y HN 0.757 nan 8.280 nan 0.000 0.430 146 N N 1.459 120.101 118.700 -0.095 0.000 2.495 146 N HA 0.422 5.165 4.740 0.005 0.000 0.280 146 N C -0.851 174.590 175.510 -0.114 0.000 1.168 146 N CA -0.723 52.247 53.050 -0.133 0.000 0.978 146 N CB 1.209 39.502 38.487 -0.324 0.000 1.191 146 N HN 0.448 nan 8.380 nan 0.000 0.497 147 S N -0.017 115.592 115.700 -0.152 0.000 2.562 147 S HA 0.125 4.598 4.470 0.005 0.000 0.281 147 S C -0.951 173.458 174.600 -0.319 0.000 1.333 147 S CA 0.048 58.197 58.200 -0.087 0.000 1.052 147 S CB -0.062 63.105 63.200 -0.055 0.000 0.884 147 S HN 0.508 nan 8.310 nan 0.000 0.506 148 H N 1.627 120.701 119.070 0.007 0.000 3.008 148 H HA 0.420 4.979 4.556 0.005 0.000 0.354 148 H C -0.791 174.470 175.328 -0.111 0.000 1.252 148 H CA -0.780 55.242 56.048 -0.045 0.000 1.117 148 H CB 1.272 31.010 29.762 -0.040 0.000 1.857 148 H HN 0.691 nan 8.280 nan 0.000 0.547 149 N N 0.071 118.745 118.700 -0.044 0.000 2.443 149 N HA 0.482 5.225 4.740 0.005 0.000 0.295 149 N C -1.326 173.877 175.510 -0.511 0.000 1.076 149 N CA -0.681 52.186 53.050 -0.306 0.000 0.919 149 N CB 2.189 40.304 38.487 -0.619 0.000 1.176 149 N HN 0.039 nan 8.380 nan 0.000 0.487 150 V N 2.960 122.525 119.914 -0.581 0.000 2.370 150 V HA 0.252 4.375 4.120 0.005 0.000 0.283 150 V C -0.993 174.813 176.094 -0.479 0.000 1.023 150 V CA -0.590 61.340 62.300 -0.617 0.000 0.857 150 V CB 0.103 31.530 31.823 -0.660 0.000 0.985 150 V HN 0.574 nan 8.190 nan 0.000 0.443 151 Y N 5.194 125.521 120.300 0.044 0.000 2.341 151 Y HA 0.578 5.130 4.550 0.004 0.000 0.340 151 Y C 0.348 176.259 175.900 0.018 0.000 0.997 151 Y CA -0.435 57.697 58.100 0.054 0.000 1.149 151 Y CB 0.990 39.489 38.460 0.064 0.000 1.171 151 Y HN 0.435 nan 8.280 nan 0.000 0.494 152 I N 2.721 123.286 120.570 -0.008 0.000 2.441 152 I HA 0.434 4.607 4.170 0.005 0.000 0.295 152 I C 0.029 176.118 176.117 -0.047 0.000 0.994 152 I CA -0.503 60.738 61.300 -0.097 0.000 1.144 152 I CB 2.126 39.924 38.000 -0.337 0.000 1.314 152 I HN 0.530 nan 8.210 nan 0.000 0.445 153 T N 4.097 118.649 114.554 -0.003 0.000 2.906 153 T HA 0.719 5.071 4.350 0.005 0.000 0.295 153 T C -0.607 174.081 174.700 -0.019 0.000 1.061 153 T CA -0.428 61.685 62.100 0.022 0.000 1.000 153 T CB 1.582 70.481 68.868 0.050 0.000 1.103 153 T HN 0.660 nan 8.240 nan 0.000 0.486 154 A N 2.077 124.896 122.820 -0.001 0.000 2.351 154 A HA 0.521 4.844 4.320 0.005 0.000 0.257 154 A C -0.076 177.482 177.584 -0.043 0.000 1.087 154 A CA -0.232 51.779 52.037 -0.043 0.000 0.798 154 A CB 0.226 19.225 19.000 -0.002 0.000 1.033 154 A HN 0.756 nan 8.150 nan 0.000 0.488 155 D N 1.036 121.388 120.400 -0.080 0.000 2.412 155 D HA 0.170 4.812 4.640 0.005 0.000 0.276 155 D C 0.763 177.039 176.300 -0.040 0.000 1.196 155 D CA -0.310 53.662 54.000 -0.047 0.000 0.905 155 D CB 0.602 41.367 40.800 -0.057 0.000 1.081 155 D HN 0.592 nan 8.370 nan 0.000 0.502 156 K N 1.560 121.950 120.400 -0.016 0.000 2.097 156 K HA -0.143 4.180 4.320 0.005 0.000 0.206 156 K C 1.854 178.455 176.600 0.001 0.000 1.049 156 K CA 1.118 57.402 56.287 -0.005 0.000 0.933 156 K CB 0.326 32.829 32.500 0.006 0.000 0.717 156 K HN 0.449 nan 8.250 nan 0.000 0.442 157 Q N 0.153 119.955 119.800 0.003 0.000 2.226 157 Q HA -0.167 4.176 4.340 0.005 0.000 0.204 157 Q C 0.775 176.780 176.000 0.008 0.000 0.975 157 Q CA 1.414 57.222 55.803 0.008 0.000 0.866 157 Q CB -0.094 28.651 28.738 0.010 0.000 0.915 157 Q HN 0.167 nan 8.270 nan 0.000 0.440 158 K N 0.540 120.940 120.400 0.000 0.000 2.372 158 K HA 0.071 4.394 4.320 0.005 0.000 0.200 158 K C -0.156 176.448 176.600 0.006 0.000 1.022 158 K CA 0.153 56.442 56.287 0.002 0.000 1.125 158 K CB 0.316 32.812 32.500 -0.007 0.000 0.855 158 K HN 0.129 nan 8.250 nan 0.000 0.524 159 N N 0.150 118.854 118.700 0.007 0.000 2.725 159 N HA -0.175 4.568 4.740 0.005 0.000 0.249 159 N C -0.515 175.017 175.510 0.037 0.000 1.103 159 N CA 1.106 54.177 53.050 0.034 0.000 0.707 159 N CB -0.993 37.530 38.487 0.059 0.000 1.043 159 N HN 0.432 nan 8.380 nan 0.000 0.553 160 G N -1.156 107.586 108.800 -0.096 0.000 2.846 160 G HA2 0.726 4.688 3.960 0.005 0.000 0.299 160 G HA3 0.726 4.688 3.960 0.005 0.000 0.299 160 G C -0.699 173.895 174.900 -0.510 0.000 1.242 160 G CA -0.308 44.569 45.100 -0.372 0.000 0.800 160 G HN 0.633 nan 8.290 nan 0.000 0.538 161 I N -2.937 117.212 120.570 -0.703 0.000 3.074 161 I HA 0.845 5.018 4.170 0.005 0.000 0.310 161 I C -1.178 174.759 176.117 -0.300 0.000 1.153 161 I CA -1.215 59.792 61.300 -0.488 0.000 0.993 161 I CB 2.604 40.213 38.000 -0.652 0.000 1.237 161 I HN 0.350 nan 8.210 nan 0.000 0.443 162 K N 1.877 122.179 120.400 -0.162 0.000 2.395 162 K HA 0.913 5.235 4.320 0.005 0.000 0.247 162 K C -1.270 175.335 176.600 0.009 0.000 0.973 162 K CA -0.938 55.297 56.287 -0.087 0.000 0.828 162 K CB 2.487 34.992 32.500 0.007 0.000 1.272 162 K HN 0.868 nan 8.250 nan 0.000 0.439 163 A N 1.594 124.455 122.820 0.069 0.000 2.572 163 A HA 0.596 4.919 4.320 0.005 0.000 0.295 163 A C -1.572 176.205 177.584 0.322 0.000 1.072 163 A CA -0.863 51.308 52.037 0.224 0.000 0.691 163 A CB 1.354 20.527 19.000 0.287 0.000 1.291 163 A HN 0.718 nan 8.150 nan 0.000 0.404 164 N N 0.501 119.444 118.700 0.405 0.000 2.310 164 N HA 0.776 5.519 4.740 0.005 0.000 0.292 164 N C -1.599 174.191 175.510 0.467 0.000 1.049 164 N CA 0.009 53.265 53.050 0.344 0.000 0.849 164 N CB 2.271 40.908 38.487 0.249 0.000 1.532 164 N HN 0.699 nan 8.380 nan 0.000 0.479 165 F N -1.147 118.902 119.950 0.165 0.000 2.741 165 F HA 0.528 5.057 4.527 0.004 0.000 0.311 165 F C -1.412 174.421 175.800 0.055 0.000 1.149 165 F CA -1.163 56.913 58.000 0.126 0.000 0.930 165 F CB 1.357 40.390 39.000 0.055 0.000 1.312 165 F HN -0.041 nan 8.300 nan 0.000 0.450 166 K N 2.446 122.964 120.400 0.197 0.000 2.274 166 K HA 0.621 4.943 4.320 0.005 0.000 0.262 166 K C -1.305 175.293 176.600 -0.004 0.000 0.961 166 K CA -0.808 55.509 56.287 0.049 0.000 0.833 166 K CB 2.159 34.697 32.500 0.062 0.000 1.102 166 K HN 0.436 nan 8.250 nan 0.000 0.436 167 I N 3.058 123.514 120.570 -0.189 0.000 2.412 167 I HA 0.328 4.500 4.170 0.005 0.000 0.296 167 I C -0.045 175.899 176.117 -0.288 0.000 0.987 167 I CA -0.744 60.248 61.300 -0.513 0.000 1.180 167 I CB 1.537 39.189 38.000 -0.580 0.000 1.340 167 I HN 0.493 nan 8.210 nan 0.000 0.455 168 R N 5.146 125.594 120.500 -0.087 0.000 2.337 168 R HA 0.378 4.721 4.340 0.005 0.000 0.319 168 R C -0.613 175.597 176.300 -0.149 0.000 0.954 168 R CA -0.661 55.401 56.100 -0.064 0.000 0.840 168 R CB 1.121 31.446 30.300 0.042 0.000 1.164 168 R HN 0.488 nan 8.270 nan 0.000 0.472 169 H N 1.671 120.765 119.070 0.041 0.000 2.525 169 H HA 0.162 4.720 4.556 0.004 0.000 0.339 169 H C -0.015 175.335 175.328 0.037 0.000 1.109 169 H CA -0.336 55.727 56.048 0.025 0.000 1.352 169 H CB 0.977 30.796 29.762 0.094 0.000 1.461 169 H HN 0.352 nan 8.280 nan 0.000 0.533 170 N N 3.019 121.810 118.700 0.152 0.000 2.470 170 N HA 0.129 4.872 4.740 0.005 0.000 0.268 170 N C 0.344 175.919 175.510 0.108 0.000 1.136 170 N CA -0.081 53.030 53.050 0.101 0.000 0.961 170 N CB 1.150 39.684 38.487 0.077 0.000 1.067 170 N HN 0.420 nan 8.380 nan 0.000 0.468 171 I N 1.312 121.933 120.570 0.086 0.000 2.532 171 I HA 0.062 4.235 4.170 0.005 0.000 0.292 171 I C 1.665 177.818 176.117 0.059 0.000 1.014 171 I CA -0.402 60.940 61.300 0.070 0.000 1.340 171 I CB 1.034 39.069 38.000 0.059 0.000 1.422 171 I HN 0.433 nan 8.210 nan 0.000 0.528 172 E N 2.205 122.438 120.200 0.055 0.000 2.209 172 E HA -0.236 4.117 4.350 0.005 0.000 0.196 172 E C 0.935 177.559 176.600 0.040 0.000 0.993 172 E CA 1.250 57.680 56.400 0.050 0.000 0.819 172 E CB -0.038 29.691 29.700 0.048 0.000 0.745 172 E HN 0.709 nan 8.360 nan 0.000 0.477 173 D N -1.016 119.405 120.400 0.035 0.000 2.363 173 D HA -0.015 4.628 4.640 0.005 0.000 0.226 173 D C 1.267 177.583 176.300 0.028 0.000 1.020 173 D CA 0.853 54.870 54.000 0.028 0.000 0.892 173 D CB 0.306 41.120 40.800 0.025 0.000 0.900 173 D HN 0.220 nan 8.370 nan 0.000 0.531 174 G N -0.951 107.869 108.800 0.033 0.000 2.218 174 G HA2 -0.255 3.708 3.960 0.005 0.000 0.216 174 G HA3 -0.255 3.708 3.960 0.005 0.000 0.216 174 G C 0.455 175.373 174.900 0.030 0.000 0.994 174 G CA 0.286 45.403 45.100 0.030 0.000 0.637 174 G HN 0.601 nan 8.290 nan 0.000 0.505 175 S N -0.829 114.891 115.700 0.033 0.000 2.607 175 S HA 0.784 5.257 4.470 0.005 0.000 0.272 175 S C 0.440 175.067 174.600 0.045 0.000 1.166 175 S CA 0.461 58.681 58.200 0.034 0.000 1.021 175 S CB 1.141 64.360 63.200 0.032 0.000 1.113 175 S HN 1.615 nan 8.310 nan 0.000 0.531 176 V N 0.921 120.865 119.914 0.049 0.000 2.789 176 V HA 0.699 4.822 4.120 0.005 0.000 0.311 176 V C -1.138 175.005 176.094 0.083 0.000 1.073 176 V CA -0.974 61.364 62.300 0.064 0.000 0.921 176 V CB 1.390 33.241 31.823 0.046 0.000 1.009 176 V HN 0.752 nan 8.190 nan 0.000 0.426 177 Q N 3.088 122.967 119.800 0.131 0.000 2.400 177 Q HA 0.596 4.939 4.340 0.005 0.000 0.255 177 Q C -1.053 175.060 176.000 0.187 0.000 1.008 177 Q CA -0.391 55.519 55.803 0.178 0.000 0.841 177 Q CB 1.353 30.237 28.738 0.242 0.000 1.220 177 Q HN 0.964 nan 8.270 nan 0.000 0.474 178 L N 3.209 124.499 121.223 0.113 0.000 2.380 178 L HA 0.713 5.056 4.340 0.005 0.000 0.273 178 L C -0.938 175.944 176.870 0.019 0.000 1.138 178 L CA 0.294 55.160 54.840 0.042 0.000 0.832 178 L CB 1.048 43.113 42.059 0.010 0.000 1.124 178 L HN 0.719 nan 8.230 nan 0.000 0.454 179 A N 4.442 127.205 122.820 -0.096 0.000 2.409 179 A HA 0.415 4.737 4.320 0.005 0.000 0.300 179 A C -0.884 176.565 177.584 -0.225 0.000 1.273 179 A CA -0.728 51.096 52.037 -0.356 0.000 0.774 179 A CB -0.050 18.718 19.000 -0.386 0.000 1.144 179 A HN 0.716 nan 8.150 nan 0.000 0.472 180 D N 1.901 122.143 120.400 -0.265 0.000 2.348 180 D HA 0.273 4.915 4.640 0.005 0.000 0.253 180 D C -0.572 175.561 176.300 -0.278 0.000 1.161 180 D CA 0.887 54.777 54.000 -0.183 0.000 0.876 180 D CB 0.645 41.351 40.800 -0.156 0.000 1.160 180 D HN 0.561 nan 8.370 nan 0.000 0.459 181 H N 1.304 120.080 119.070 -0.490 0.000 2.466 181 H HA 0.280 4.839 4.556 0.005 0.000 0.338 181 H C -0.894 174.244 175.328 -0.316 0.000 1.091 181 H CA -0.539 55.160 56.048 -0.582 0.000 1.207 181 H CB 0.937 29.850 29.762 -1.416 0.000 1.466 181 H HN 0.298 nan 8.280 nan 0.000 0.493 182 Y N 1.750 121.943 120.300 -0.178 0.000 2.376 182 Y HA 0.419 4.971 4.550 0.004 0.000 0.340 182 Y C -0.799 175.100 175.900 -0.002 0.000 0.965 182 Y CA -1.008 57.051 58.100 -0.069 0.000 1.078 182 Y CB 1.493 39.919 38.460 -0.057 0.000 1.193 182 Y HN 0.737 nan 8.280 nan 0.000 0.452 183 E N 4.717 124.642 120.200 -0.459 0.000 2.314 183 E HA 0.470 4.823 4.350 0.005 0.000 0.272 183 E C -1.824 174.523 176.600 -0.423 0.000 0.884 183 E CA -0.701 55.531 56.400 -0.280 0.000 0.753 183 E CB 1.707 31.451 29.700 0.074 0.000 1.213 183 E HN 0.800 nan 8.360 nan 0.000 0.432 184 Q N 2.288 121.926 119.800 -0.269 0.000 2.372 184 Q HA 0.498 4.841 4.340 0.005 0.000 0.273 184 Q C -1.121 174.841 176.000 -0.064 0.000 1.078 184 Q CA -1.028 54.654 55.803 -0.201 0.000 0.806 184 Q CB 2.280 30.899 28.738 -0.198 0.000 1.332 184 Q HN 0.408 nan 8.270 nan 0.000 0.435 185 N N 1.490 120.123 118.700 -0.112 0.000 2.296 185 N HA 0.485 5.227 4.740 0.005 0.000 0.294 185 N C -1.362 174.093 175.510 -0.090 0.000 1.033 185 N CA -0.305 52.736 53.050 -0.015 0.000 0.839 185 N CB 2.411 40.857 38.487 -0.069 0.000 1.395 185 N HN 0.672 nan 8.380 nan 0.000 0.479 186 T N -1.523 113.134 114.554 0.173 0.000 2.912 186 T HA 0.537 4.890 4.350 0.005 0.000 0.299 186 T C -3.108 171.813 174.700 0.368 0.000 1.052 186 T CA -2.029 60.194 62.100 0.206 0.000 0.996 186 T CB 2.368 71.303 68.868 0.111 0.000 1.070 186 T HN 0.081 nan 8.240 nan 0.000 0.465 187 P HA 0.371 nan 4.420 nan 0.000 0.271 187 P C 0.558 177.961 177.300 0.171 0.000 1.218 187 P CA -0.545 62.713 63.100 0.263 0.000 0.780 187 P CB 0.768 32.565 31.700 0.161 0.000 0.901 188 I N 0.264 120.918 120.570 0.139 0.000 2.585 188 I HA 0.050 4.223 4.170 0.005 0.000 0.254 188 I C 1.578 177.735 176.117 0.066 0.000 1.129 188 I CA 0.875 62.230 61.300 0.091 0.000 1.455 188 I CB -0.433 37.610 38.000 0.071 0.000 1.111 188 I HN 0.419 nan 8.210 nan 0.000 0.433 189 G N -0.189 108.646 108.800 0.060 0.000 2.537 189 G HA2 0.110 4.073 3.960 0.005 0.000 0.297 189 G HA3 0.110 4.073 3.960 0.005 0.000 0.297 189 G C -0.185 174.737 174.900 0.037 0.000 1.310 189 G CA -0.202 44.923 45.100 0.041 0.000 1.027 189 G HN 0.019 nan 8.290 nan 0.000 0.505 190 D N -0.712 119.704 120.400 0.026 0.000 2.354 190 D HA 0.135 4.778 4.640 0.005 0.000 0.209 190 D C 1.623 177.932 176.300 0.015 0.000 1.015 190 D CA 0.253 54.266 54.000 0.022 0.000 0.867 190 D CB 0.139 40.949 40.800 0.017 0.000 0.933 190 D HN 0.417 nan 8.370 nan 0.000 0.520 191 G N 1.861 110.666 108.800 0.008 0.000 2.636 191 G HA2 0.323 4.286 3.960 0.005 0.000 0.246 191 G HA3 0.323 4.286 3.960 0.005 0.000 0.246 191 G C -2.130 172.766 174.900 -0.008 0.000 1.216 191 G CA -0.741 44.357 45.100 -0.003 0.000 0.854 191 G HN -0.040 nan 8.290 nan 0.000 0.572 192 P HA 0.267 nan 4.420 nan 0.000 0.271 192 P C -0.005 177.271 177.300 -0.041 0.000 1.218 192 P CA -0.164 62.926 63.100 -0.018 0.000 0.780 192 P CB 1.246 32.933 31.700 -0.021 0.000 0.901 193 V N -0.001 119.893 119.914 -0.032 0.000 3.113 193 V HA 0.544 4.666 4.120 0.005 0.000 0.316 193 V C -0.279 175.790 176.094 -0.042 0.000 1.125 193 V CA -1.316 60.938 62.300 -0.077 0.000 1.026 193 V CB 1.562 33.336 31.823 -0.081 0.000 1.080 193 V HN 0.262 nan 8.190 nan 0.000 0.444 194 L N 2.410 123.586 121.223 -0.078 0.000 2.265 194 L HA 0.482 4.824 4.340 0.005 0.000 0.288 194 L C -0.555 176.343 176.870 0.047 0.000 1.058 194 L CA -0.261 54.541 54.840 -0.064 0.000 0.809 194 L CB 1.032 42.996 42.059 -0.158 0.000 1.179 194 L HN 0.494 nan 8.230 nan 0.000 0.429 195 L N 6.408 127.648 121.223 0.028 0.000 2.262 195 L HA 0.465 4.807 4.340 0.005 0.000 0.288 195 L C -1.985 174.917 176.870 0.054 0.000 1.035 195 L CA -1.714 53.152 54.840 0.043 0.000 0.820 195 L CB 1.147 43.221 42.059 0.025 0.000 1.204 195 L HN 0.396 nan 8.230 nan 0.000 0.424 196 P HA 0.262 nan 4.420 nan 0.000 0.282 196 P C -1.036 176.451 177.300 0.312 0.000 1.259 196 P CA -0.664 62.619 63.100 0.305 0.000 0.826 196 P CB 1.382 33.309 31.700 0.378 0.000 1.064 197 D N 0.660 121.316 120.400 0.426 0.000 2.361 197 D HA 0.090 4.732 4.640 0.005 0.000 0.239 197 D C 0.345 176.768 176.300 0.205 0.000 1.200 197 D CA 0.288 54.397 54.000 0.182 0.000 0.915 197 D CB -0.022 40.803 40.800 0.041 0.000 1.170 197 D HN 0.246 nan 8.370 nan 0.000 0.444 198 N N 1.495 120.282 118.700 0.145 0.000 2.412 198 N HA 0.085 4.828 4.740 0.005 0.000 0.254 198 N C 0.117 175.763 175.510 0.228 0.000 1.232 198 N CA 0.462 53.608 53.050 0.159 0.000 0.880 198 N CB 0.204 38.761 38.487 0.117 0.000 1.076 198 N HN 0.470 nan 8.380 nan 0.000 0.458 199 H N -0.888 118.244 119.070 0.105 0.000 2.883 199 H HA 0.376 4.935 4.556 0.004 0.000 0.277 199 H C -1.303 174.123 175.328 0.164 0.000 1.451 199 H CA -0.847 55.243 56.048 0.071 0.000 1.157 199 H CB 0.642 30.362 29.762 -0.071 0.000 1.851 199 H HN 0.533 nan 8.280 nan 0.000 0.566 200 Y N -0.507 119.774 120.300 -0.031 0.000 2.638 200 Y HA 0.706 5.258 4.550 0.004 0.000 0.339 200 Y C -1.597 174.198 175.900 -0.174 0.000 1.084 200 Y CA -1.485 56.460 58.100 -0.259 0.000 1.068 200 Y CB 1.543 39.728 38.460 -0.460 0.000 1.294 200 Y HN 0.485 nan 8.280 nan 0.000 0.480 201 L N 2.516 123.672 121.223 -0.111 0.000 2.296 201 L HA 0.539 4.882 4.340 0.005 0.000 0.286 201 L C -0.090 176.768 176.870 -0.020 0.000 1.023 201 L CA -0.881 53.877 54.840 -0.137 0.000 0.812 201 L CB 1.898 43.876 42.059 -0.135 0.000 1.223 201 L HN 0.792 nan 8.230 nan 0.000 0.421 202 S N 1.835 117.533 115.700 -0.004 0.000 2.442 202 S HA 0.591 5.064 4.470 0.005 0.000 0.297 202 S C -0.363 174.251 174.600 0.023 0.000 1.131 202 S CA -0.334 57.905 58.200 0.065 0.000 1.092 202 S CB 0.784 64.058 63.200 0.123 0.000 0.998 202 S HN 0.601 nan 8.310 nan 0.000 0.478 203 T N 4.896 119.469 114.554 0.032 0.000 2.841 203 T HA 0.563 4.915 4.350 0.005 0.000 0.283 203 T C -1.242 173.527 174.700 0.114 0.000 1.000 203 T CA -0.698 61.438 62.100 0.061 0.000 0.977 203 T CB 1.631 70.512 68.868 0.022 0.000 0.979 203 T HN 0.595 nan 8.240 nan 0.000 0.446 204 Q N 1.154 121.043 119.800 0.148 0.000 2.347 204 Q HA 0.744 5.087 4.340 0.005 0.000 0.271 204 Q C -1.141 174.963 176.000 0.174 0.000 1.064 204 Q CA -0.636 55.269 55.803 0.169 0.000 0.800 204 Q CB 2.360 31.195 28.738 0.162 0.000 1.304 204 Q HN 0.635 nan 8.270 nan 0.000 0.438 205 S N 0.642 116.438 115.700 0.160 0.000 2.571 205 S HA 0.892 5.364 4.470 0.005 0.000 0.284 205 S C -1.387 173.265 174.600 0.086 0.000 1.128 205 S CA -0.854 57.386 58.200 0.068 0.000 0.970 205 S CB 1.721 64.865 63.200 -0.093 0.000 1.039 205 S HN 0.636 nan 8.310 nan 0.000 0.485 206 A N 3.454 126.300 122.820 0.044 0.000 2.318 206 A HA 0.790 5.113 4.320 0.005 0.000 0.317 206 A C -0.786 176.782 177.584 -0.027 0.000 1.159 206 A CA -0.638 51.420 52.037 0.034 0.000 0.799 206 A CB 0.466 19.505 19.000 0.065 0.000 1.194 206 A HN 0.794 nan 8.150 nan 0.000 0.479 207 L N 2.575 123.749 121.223 -0.082 0.000 2.309 207 L HA 0.712 5.054 4.340 0.005 0.000 0.282 207 L C 0.505 177.360 176.870 -0.026 0.000 1.036 207 L CA -0.351 54.371 54.840 -0.198 0.000 0.806 207 L CB 1.749 43.414 42.059 -0.655 0.000 1.220 207 L HN 0.929 nan 8.230 nan 0.000 0.429 208 S N 1.759 117.528 115.700 0.115 0.000 2.776 208 S HA 0.700 5.172 4.470 0.005 0.000 0.292 208 S C -1.249 173.468 174.600 0.195 0.000 1.187 208 S CA -1.122 57.206 58.200 0.214 0.000 0.834 208 S CB 2.608 65.871 63.200 0.104 0.000 1.199 208 S HN 0.369 nan 8.310 nan 0.000 0.514 209 K N 0.848 121.316 120.400 0.114 0.000 2.328 209 K HA 0.512 4.835 4.320 0.005 0.000 0.246 209 K C -1.683 175.042 176.600 0.208 0.000 0.955 209 K CA -0.525 55.826 56.287 0.107 0.000 0.817 209 K CB 1.767 34.252 32.500 -0.025 0.000 1.208 209 K HN 0.804 nan 8.250 nan 0.000 0.432 210 D N 2.953 123.592 120.400 0.399 0.000 2.313 210 D HA 0.164 4.806 4.640 0.005 0.000 0.239 210 D C -1.513 174.808 176.300 0.035 0.000 1.142 210 D CA -2.122 51.922 54.000 0.073 0.000 0.847 210 D CB 1.245 41.975 40.800 -0.118 0.000 1.082 210 D HN 0.079 nan 8.370 nan 0.000 0.480 211 P HA -0.042 nan 4.420 nan 0.000 0.230 211 P C 0.226 177.517 177.300 -0.015 0.000 1.158 211 P CA 0.495 63.603 63.100 0.013 0.000 0.769 211 P CB 0.465 32.169 31.700 0.008 0.000 0.807 212 N N -0.128 118.543 118.700 -0.047 0.000 2.203 212 N HA 0.031 4.774 4.740 0.005 0.000 0.207 212 N C 0.140 175.594 175.510 -0.093 0.000 1.130 212 N CA 0.156 53.172 53.050 -0.057 0.000 0.861 212 N CB 0.383 38.838 38.487 -0.054 0.000 1.005 212 N HN 0.197 nan 8.380 nan 0.000 0.507 213 E N 1.092 121.198 120.200 -0.156 0.000 2.146 213 E HA 0.199 4.552 4.350 0.005 0.000 0.282 213 E C 0.449 176.977 176.600 -0.118 0.000 0.989 213 E CA -0.123 56.124 56.400 -0.254 0.000 0.799 213 E CB 0.917 30.189 29.700 -0.713 0.000 1.088 213 E HN -0.091 nan 8.360 nan 0.000 0.397 214 K N 3.060 123.425 120.400 -0.057 0.000 2.323 214 K HA 0.169 4.492 4.320 0.005 0.000 0.197 214 K C 0.331 176.961 176.600 0.051 0.000 1.043 214 K CA 0.127 56.418 56.287 0.007 0.000 0.997 214 K CB 0.319 32.820 32.500 0.000 0.000 0.807 214 K HN 0.352 nan 8.250 nan 0.000 0.497 215 R N 1.587 122.114 120.500 0.044 0.000 2.679 215 R HA 0.020 4.362 4.340 0.005 0.000 0.269 215 R C -0.114 176.337 176.300 0.252 0.000 1.076 215 R CA -0.403 55.765 56.100 0.113 0.000 1.160 215 R CB 0.279 30.636 30.300 0.095 0.000 1.054 215 R HN -0.039 nan 8.270 nan 0.000 0.507 216 D N 1.899 122.457 120.400 0.263 0.000 2.417 216 D HA 0.011 4.653 4.640 0.005 0.000 0.250 216 D C -0.499 176.122 176.300 0.536 0.000 1.166 216 D CA 0.664 54.886 54.000 0.369 0.000 0.881 216 D CB 0.349 41.331 40.800 0.303 0.000 1.164 216 D HN 0.534 nan 8.370 nan 0.000 0.467 217 H N 1.409 120.567 119.070 0.147 0.000 2.948 217 H HA 0.474 5.033 4.556 0.004 0.000 0.315 217 H C -1.639 173.139 175.328 -0.916 0.000 1.360 217 H CA -1.115 54.767 56.048 -0.278 0.000 1.125 217 H CB 0.840 30.529 29.762 -0.122 0.000 1.844 217 H HN 0.415 nan 8.280 nan 0.000 0.529 218 M N 2.267 121.275 119.600 -0.988 0.000 2.271 218 M HA 0.454 4.937 4.480 0.005 0.000 0.285 218 M C -1.996 174.226 176.300 -0.130 0.000 1.059 218 M CA -0.794 54.097 55.300 -0.682 0.000 0.940 218 M CB 2.027 34.077 32.600 -0.916 0.000 1.636 218 M HN 0.385 nan 8.290 nan 0.000 0.460 219 V N 5.221 125.130 119.914 -0.009 0.000 2.439 219 V HA 0.590 4.713 4.120 0.005 0.000 0.282 219 V C -0.893 175.209 176.094 0.013 0.000 1.039 219 V CA -0.698 61.613 62.300 0.018 0.000 0.913 219 V CB 1.496 33.344 31.823 0.043 0.000 0.983 219 V HN 0.762 nan 8.190 nan 0.000 0.460 220 L N 6.202 127.428 121.223 0.006 0.000 2.409 220 L HA 0.714 5.057 4.340 0.005 0.000 0.272 220 L C -1.212 175.626 176.870 -0.053 0.000 0.980 220 L CA -0.468 54.375 54.840 0.004 0.000 0.826 220 L CB 1.726 43.863 42.059 0.130 0.000 1.268 220 L HN 0.608 nan 8.230 nan 0.000 0.407 221 L N 4.577 125.761 121.223 -0.065 0.000 2.325 221 L HA 0.694 5.037 4.340 0.005 0.000 0.281 221 L C -0.880 175.899 176.870 -0.152 0.000 1.004 221 L CA 0.184 54.949 54.840 -0.125 0.000 0.823 221 L CB 1.414 43.447 42.059 -0.044 0.000 1.236 221 L HN 0.831 nan 8.230 nan 0.000 0.415 222 E N 3.941 123.951 120.200 -0.315 0.000 2.314 222 E HA 0.530 4.883 4.350 0.005 0.000 0.272 222 E C -1.897 174.411 176.600 -0.485 0.000 0.884 222 E CA -0.593 55.666 56.400 -0.234 0.000 0.753 222 E CB 1.449 31.069 29.700 -0.132 0.000 1.213 222 E HN 0.504 nan 8.360 nan 0.000 0.432 223 F N 2.355 122.315 119.950 0.016 0.000 2.507 223 F HA 0.523 5.053 4.527 0.005 0.000 0.325 223 F C -0.690 175.117 175.800 0.013 0.000 1.116 223 F CA -0.761 57.255 58.000 0.027 0.000 0.930 223 F CB 2.107 41.125 39.000 0.031 0.000 1.146 223 F HN 0.155 nan 8.300 nan 0.000 0.447 224 V N 2.167 122.177 119.914 0.160 0.000 2.577 224 V HA 0.611 4.734 4.120 0.005 0.000 0.303 224 V C -0.672 175.442 176.094 0.034 0.000 1.042 224 V CA -0.591 61.747 62.300 0.063 0.000 0.872 224 V CB 2.075 33.899 31.823 0.003 0.000 0.998 224 V HN 0.809 nan 8.190 nan 0.000 0.423 225 T N 3.469 118.006 114.554 -0.029 0.000 2.881 225 T HA 0.723 5.076 4.350 0.005 0.000 0.290 225 T C 0.014 174.562 174.700 -0.253 0.000 1.000 225 T CA -0.317 61.719 62.100 -0.106 0.000 0.978 225 T CB 1.860 70.695 68.868 -0.055 0.000 0.997 225 T HN 0.953 nan 8.240 nan 0.000 0.443 226 A N 2.154 124.702 122.820 -0.453 0.000 2.351 226 A HA 0.911 5.234 4.320 0.005 0.000 0.257 226 A C 0.262 177.544 177.584 -0.504 0.000 1.087 226 A CA -0.267 51.396 52.037 -0.623 0.000 0.798 226 A CB 0.181 18.383 19.000 -1.331 0.000 1.033 226 A HN 1.272 nan 8.150 nan 0.000 0.488 227 A N -0.558 121.893 122.820 -0.616 0.000 2.557 227 A HA 0.782 5.104 4.320 0.005 0.000 0.292 227 A C 0.555 177.787 177.584 -0.586 0.000 1.139 227 A CA 0.007 51.686 52.037 -0.597 0.000 0.665 227 A CB 0.213 18.805 19.000 -0.679 0.000 1.285 227 A HN 2.643 nan 8.150 nan 0.000 0.433 228 G N -1.276 107.375 108.800 -0.249 0.000 2.179 228 G HA2 -0.110 3.852 3.960 0.005 0.000 0.220 228 G HA3 -0.110 3.852 3.960 0.005 0.000 0.220 228 G C 0.086 175.020 174.900 0.056 0.000 0.990 228 G CA 0.373 45.488 45.100 0.025 0.000 0.646 228 G HN 0.923 nan 8.290 nan 0.000 0.517 229 I N 0.000 120.588 120.570 0.031 0.000 2.984 229 I HA 0.000 4.173 4.170 0.005 0.000 0.288 229 I CA 0.000 61.326 61.300 0.043 0.000 1.566 229 I CB 0.000 37.932 38.000 -0.113 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494