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 1dqm_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGPSL VKPSQTLSLT cSVTGDSVTS DYWSWIRKFP GNKLEYMGYI DATA SEQUENCE SYSGSTYYHP SLKSRISITR DTSKNQYYLQ LNSVTTEDTA TYYcASWGGD DATA SEQUENCE VWGAGTTVTV SSAKTTAPSV YPLAPVCGDT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LXTWXXXXNS GSLSSGXVHT FPAVLQSXXD LYTLSSSVTV TSSXTWPXSQ DATA SEQUENCE SITXcNVAHP ASSTKVDKKI 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.157 176.094 0.106 0.000 1.182 2 V CA 0.000 62.371 62.300 0.119 0.000 1.235 2 V CB 0.000 nan 31.823 nan 0.000 1.184 3 Q N 3.266 123.117 119.800 0.086 0.000 2.263 3 Q HA 0.765 5.106 4.340 0.000 0.000 0.262 3 Q C -1.861 174.162 176.000 0.037 0.000 0.984 3 Q CA -0.753 55.091 55.803 0.068 0.000 0.813 3 Q CB 2.669 31.435 28.738 0.047 0.000 1.299 3 Q HN 0.744 nan 8.270 nan 0.000 0.428 4 L N 2.105 123.360 121.223 0.052 0.000 2.334 4 L HA 0.635 4.975 4.340 0.000 0.000 0.270 4 L C -0.637 176.236 176.870 0.005 0.000 1.018 4 L CA -0.428 54.412 54.840 -0.000 0.000 0.811 4 L CB 1.634 43.706 42.059 0.021 0.000 1.271 4 L HN 0.544 nan 8.230 nan 0.000 0.443 5 Q N 0.708 120.482 119.800 -0.045 0.000 2.364 5 Q HA 0.450 4.790 4.340 0.000 0.000 0.251 5 Q C -1.579 174.400 176.000 -0.034 0.000 0.927 5 Q CA -0.456 55.340 55.803 -0.012 0.000 0.924 5 Q CB 1.447 30.182 28.738 -0.005 0.000 1.419 5 Q HN 0.561 nan 8.270 nan 0.000 0.427 6 E N 0.965 121.176 120.200 0.020 0.000 2.345 6 E HA 0.805 5.155 4.350 0.000 0.000 0.259 6 E C -0.767 175.862 176.600 0.048 0.000 1.117 6 E CA -0.173 56.268 56.400 0.068 0.000 0.913 6 E CB 1.342 31.140 29.700 0.164 0.000 1.057 6 E HN 0.611 nan 8.360 nan 0.000 0.432 7 S N -0.663 115.070 115.700 0.054 0.000 2.552 7 S HA 0.867 5.337 4.470 0.000 0.000 0.272 7 S C -0.279 174.326 174.600 0.008 0.000 1.150 7 S CA -0.479 57.735 58.200 0.023 0.000 0.849 7 S CB 1.681 64.891 63.200 0.016 0.000 1.113 7 S HN 0.989 nan 8.310 nan 0.000 0.458 8 G N 0.708 109.498 108.800 -0.016 0.000 2.361 8 G HA2 0.449 4.409 3.960 0.000 0.000 0.305 8 G HA3 0.449 4.409 3.960 0.000 0.000 0.305 8 G C -3.531 171.336 174.900 -0.055 0.000 1.367 8 G CA -0.794 44.280 45.100 -0.043 0.000 0.951 8 G HN 0.768 nan 8.290 nan 0.000 0.615 9 P HA 0.247 nan 4.420 nan 0.000 0.266 9 P C 0.929 178.191 177.300 -0.063 0.000 1.195 9 P CA 0.411 63.478 63.100 -0.054 0.000 0.768 9 P CB 0.983 32.650 31.700 -0.055 0.000 0.838 10 S N 1.549 117.227 115.700 -0.037 0.000 2.556 10 S HA 0.209 4.679 4.470 0.000 0.000 0.216 10 S C 0.202 174.800 174.600 -0.004 0.000 0.970 10 S CA -0.136 58.046 58.200 -0.029 0.000 0.912 10 S CB -0.218 62.968 63.200 -0.023 0.000 0.790 10 S HN 0.320 nan 8.310 nan 0.000 0.504 11 L N 1.148 122.375 121.223 0.006 0.000 2.476 11 L HA 0.791 5.131 4.340 0.000 0.000 0.269 11 L C -1.230 175.660 176.870 0.033 0.000 0.965 11 L CA -0.761 54.110 54.840 0.052 0.000 0.845 11 L CB 2.054 44.170 42.059 0.096 0.000 1.259 11 L HN 0.049 nan 8.230 nan 0.000 0.403 12 V N 5.033 124.967 119.914 0.033 0.000 2.876 12 V HA 0.667 4.787 4.120 0.000 0.000 0.312 12 V C -0.844 175.263 176.094 0.022 0.000 1.085 12 V CA -0.710 61.594 62.300 0.007 0.000 0.945 12 V CB 2.196 33.999 31.823 -0.033 0.000 1.017 12 V HN 0.760 nan 8.190 nan 0.000 0.428 13 K N 5.098 125.501 120.400 0.006 0.000 2.185 13 K HA 0.464 4.784 4.320 0.000 0.000 0.271 13 K C -2.630 173.965 176.600 -0.009 0.000 1.013 13 K CA -2.173 54.113 56.287 -0.002 0.000 0.943 13 K CB 0.678 33.171 32.500 -0.011 0.000 0.998 13 K HN 0.456 nan 8.250 nan 0.000 0.468 14 P HA -0.082 nan 4.420 nan 0.000 0.266 14 P C 0.384 177.673 177.300 -0.018 0.000 1.195 14 P CA 0.804 63.896 63.100 -0.013 0.000 0.768 14 P CB 0.558 32.245 31.700 -0.021 0.000 0.838 15 S N -0.065 115.625 115.700 -0.017 0.000 2.154 15 S HA -0.189 4.281 4.470 0.000 0.000 0.247 15 S C 0.606 175.191 174.600 -0.024 0.000 1.170 15 S CA 0.594 58.782 58.200 -0.020 0.000 1.419 15 S CB -1.771 61.417 63.200 -0.020 0.000 1.768 15 S HN 0.454 nan 8.310 nan 0.000 0.587 16 Q N 1.739 121.524 119.800 -0.026 0.000 2.272 16 Q HA 0.600 4.940 4.340 0.000 0.000 0.192 16 Q C 0.013 175.987 176.000 -0.044 0.000 1.059 16 Q CA 0.411 56.194 55.803 -0.033 0.000 1.084 16 Q CB 0.207 28.926 28.738 -0.031 0.000 1.139 16 Q HN 0.548 nan 8.270 nan 0.000 0.593 17 T N 1.297 115.818 114.554 -0.055 0.000 2.771 17 T HA 0.462 4.813 4.350 0.000 0.000 0.281 17 T C -0.307 174.334 174.700 -0.098 0.000 0.982 17 T CA -0.532 61.523 62.100 -0.075 0.000 0.978 17 T CB 0.492 69.314 68.868 -0.076 0.000 0.930 17 T HN 0.320 nan 8.240 nan 0.000 0.447 18 L N 3.418 124.564 121.223 -0.128 0.000 2.265 18 L HA 0.581 4.921 4.340 0.000 0.000 0.288 18 L C -0.481 176.252 176.870 -0.229 0.000 1.058 18 L CA -0.014 54.713 54.840 -0.189 0.000 0.809 18 L CB 0.532 42.448 42.059 -0.239 0.000 1.179 18 L HN 0.581 nan 8.230 nan 0.000 0.429 19 S N 6.139 121.709 115.700 -0.217 0.000 2.521 19 S HA 0.747 5.217 4.470 0.000 0.000 0.295 19 S C -0.752 173.718 174.600 -0.218 0.000 1.098 19 S CA -0.608 57.468 58.200 -0.206 0.000 0.999 19 S CB 1.878 65.000 63.200 -0.130 0.000 1.034 19 S HN 0.539 nan 8.310 nan 0.000 0.483 20 L N 1.587 122.659 121.223 -0.252 0.000 2.424 20 L HA 0.667 5.007 4.340 0.000 0.000 0.258 20 L C -0.653 176.225 176.870 0.014 0.000 0.995 20 L CA -0.645 54.081 54.840 -0.191 0.000 0.821 20 L CB 2.761 44.585 42.059 -0.391 0.000 1.383 20 L HN 0.538 nan 8.230 nan 0.000 0.410 21 T N 0.026 114.660 114.554 0.132 0.000 2.863 21 T HA 0.326 4.676 4.350 0.000 0.000 0.285 21 T C -1.237 173.486 174.700 0.037 0.000 1.009 21 T CA -0.364 61.810 62.100 0.125 0.000 0.989 21 T CB 1.837 70.778 68.868 0.122 0.000 1.004 21 T HN 0.577 nan 8.240 nan 0.000 0.455 22 c N 3.259 121.699 118.600 -0.267 0.000 2.293 22 c HA 0.631 5.202 4.570 0.000 0.000 0.323 22 c C 0.202 174.037 174.090 -0.426 0.000 1.240 22 c CA -0.468 55.566 56.329 -0.491 0.000 1.497 22 c CB -0.943 40.813 42.510 -1.257 0.000 2.171 22 c HN 0.891 nan 8.230 nan 0.000 0.465 23 S N 4.378 119.931 115.700 -0.245 0.000 2.430 23 S HA 0.428 4.898 4.470 0.000 0.000 0.289 23 S C -0.041 174.450 174.600 -0.182 0.000 1.143 23 S CA -0.423 57.665 58.200 -0.187 0.000 1.067 23 S CB 0.959 64.098 63.200 -0.102 0.000 0.964 23 S HN 0.670 nan 8.310 nan 0.000 0.485 24 V N 3.972 123.757 119.914 -0.216 0.000 2.644 24 V HA 0.554 4.674 4.120 0.000 0.000 0.295 24 V C 0.458 176.483 176.094 -0.115 0.000 1.053 24 V CA -0.298 61.871 62.300 -0.219 0.000 0.987 24 V CB 1.687 33.270 31.823 -0.401 0.000 1.006 24 V HN 0.865 nan 8.190 nan 0.000 0.472 25 T N 1.717 116.236 114.554 -0.058 0.000 2.916 25 T HA 0.618 4.968 4.350 0.000 0.000 0.305 25 T C 0.555 175.270 174.700 0.026 0.000 1.119 25 T CA 0.260 62.352 62.100 -0.013 0.000 1.008 25 T CB 1.589 70.456 68.868 -0.002 0.000 1.129 25 T HN 1.385 nan 8.240 nan 0.000 0.480 26 G N 1.864 110.684 108.800 0.033 0.000 2.176 26 G HA2 -0.085 3.875 3.960 0.000 0.000 0.252 26 G HA3 -0.085 3.875 3.960 0.000 0.000 0.252 26 G C -0.247 174.702 174.900 0.082 0.000 1.024 26 G CA 0.717 45.850 45.100 0.055 0.000 0.755 26 G HN 1.045 nan 8.290 nan 0.000 0.507 27 D N -1.948 118.498 120.400 0.077 0.000 3.064 27 D HA 0.441 5.081 4.640 0.000 0.000 0.288 27 D C -0.223 176.129 176.300 0.086 0.000 1.140 27 D CA 0.431 54.502 54.000 0.119 0.000 0.725 27 D CB -0.180 40.754 40.800 0.223 0.000 1.295 27 D HN 0.763 nan 8.370 nan 0.000 0.448 28 S N 0.038 115.813 115.700 0.126 0.000 2.475 28 S HA 0.474 4.944 4.470 0.000 0.000 0.298 28 S C 1.529 176.220 174.600 0.152 0.000 1.119 28 S CA -0.118 58.130 58.200 0.080 0.000 1.085 28 S CB 1.433 64.681 63.200 0.080 0.000 1.028 28 S HN 0.971 nan 8.310 nan 0.000 0.489 29 V N 0.234 120.134 119.914 -0.023 0.000 2.688 29 V HA -0.157 3.963 4.120 0.000 0.000 0.256 29 V C 2.327 178.593 176.094 0.286 0.000 1.084 29 V CA 2.061 64.336 62.300 -0.041 0.000 1.103 29 V CB -2.321 29.290 31.823 -0.355 0.000 0.688 29 V HN 1.058 nan 8.190 nan 0.000 0.480 30 T N -2.016 112.627 114.554 0.149 0.000 2.812 30 T HA -0.099 4.251 4.350 0.000 0.000 0.264 30 T C 1.700 176.571 174.700 0.285 0.000 1.042 30 T CA 1.581 63.756 62.100 0.126 0.000 1.140 30 T CB -0.771 68.146 68.868 0.082 0.000 0.870 30 T HN 0.485 nan 8.240 nan 0.000 0.445 31 S N 1.831 117.694 115.700 0.271 0.000 2.906 31 S HA 0.262 4.732 4.470 0.000 0.000 0.234 31 S C -0.231 174.505 174.600 0.226 0.000 0.973 31 S CA -0.220 58.123 58.200 0.238 0.000 1.036 31 S CB -0.572 62.733 63.200 0.175 0.000 0.798 31 S HN 0.643 nan 8.310 nan 0.000 0.498 32 D N -1.081 119.465 120.400 0.244 0.000 2.804 32 D HA 0.224 4.864 4.640 0.000 0.000 0.309 32 D C -1.734 174.441 176.300 -0.208 0.000 1.311 32 D CA -0.530 53.505 54.000 0.058 0.000 0.765 32 D CB 0.645 41.307 40.800 -0.229 0.000 1.293 32 D HN 0.111 nan 8.370 nan 0.000 0.434 33 Y N -0.225 119.664 120.300 -0.684 0.000 2.409 33 Y HA 0.638 5.188 4.550 0.000 0.000 0.339 33 Y C -0.351 174.972 175.900 -0.963 0.000 1.033 33 Y CA -0.905 56.853 58.100 -0.569 0.000 1.094 33 Y CB 1.632 39.863 38.460 -0.382 0.000 1.210 33 Y HN 0.172 nan 8.280 nan 0.000 0.456 34 W N 0.802 122.095 121.300 -0.012 0.000 2.950 34 W HA 0.697 5.357 4.660 0.000 0.000 0.340 34 W C -0.693 175.790 176.519 -0.060 0.000 1.139 34 W CA -0.791 56.416 57.345 -0.230 0.000 1.188 34 W CB 1.720 30.576 29.460 -1.006 0.000 1.426 34 W HN 0.477 nan 8.180 nan 0.000 0.531 35 S N -0.271 115.544 115.700 0.193 0.000 2.740 35 S HA 0.790 5.260 4.470 0.000 0.000 0.300 35 S C -1.848 172.737 174.600 -0.025 0.000 1.147 35 S CA -0.995 57.323 58.200 0.196 0.000 0.871 35 S CB 1.687 64.960 63.200 0.122 0.000 1.173 35 S HN 0.494 nan 8.310 nan 0.000 0.510 36 W N 0.094 121.455 121.300 0.101 0.000 2.781 36 W HA 0.722 5.382 4.660 0.000 0.000 0.333 36 W C -1.063 175.403 176.519 -0.089 0.000 1.047 36 W CA -0.520 56.872 57.345 0.079 0.000 1.236 36 W CB 1.542 31.106 29.460 0.173 0.000 1.394 36 W HN 0.553 nan 8.180 nan 0.000 0.466 37 I N 4.479 125.179 120.570 0.216 0.000 2.608 37 I HA 0.540 4.710 4.170 0.000 0.000 0.295 37 I C -0.184 176.056 176.117 0.206 0.000 1.049 37 I CA -1.324 60.059 61.300 0.138 0.000 1.063 37 I CB 1.841 39.932 38.000 0.152 0.000 1.248 37 I HN 0.355 nan 8.210 nan 0.000 0.424 38 R N 4.513 124.984 120.500 -0.049 0.000 2.750 38 R HA 0.636 4.976 4.340 0.000 0.000 0.281 38 R C -1.394 174.694 176.300 -0.352 0.000 0.972 38 R CA -1.023 54.826 56.100 -0.418 0.000 0.912 38 R CB 2.391 32.082 30.300 -1.015 0.000 1.187 38 R HN 0.515 nan 8.270 nan 0.000 0.464 39 K N 3.158 123.378 120.400 -0.301 0.000 2.394 39 K HA 0.311 4.631 4.320 0.000 0.000 0.260 39 K C -1.335 175.124 176.600 -0.234 0.000 0.967 39 K CA -0.586 55.612 56.287 -0.149 0.000 0.855 39 K CB 0.830 33.415 32.500 0.141 0.000 1.101 39 K HN 0.384 nan 8.250 nan 0.000 0.433 40 F N 3.879 123.849 119.950 0.033 0.000 2.370 40 F HA 0.369 4.896 4.527 0.000 0.000 0.319 40 F C -1.629 174.201 175.800 0.050 0.000 1.129 40 F CA -2.250 55.769 58.000 0.031 0.000 1.109 40 F CB 0.144 39.163 39.000 0.032 0.000 1.262 40 F HN 0.474 nan 8.300 nan 0.000 0.534 41 P HA 0.146 nan 4.420 nan 0.000 0.269 41 P C 0.332 177.724 177.300 0.153 0.000 1.211 41 P CA 0.973 64.175 63.100 0.171 0.000 0.781 41 P CB 0.376 32.164 31.700 0.148 0.000 0.877 42 G N 1.405 110.273 108.800 0.113 0.000 2.147 42 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 42 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 42 G C 0.172 175.130 174.900 0.097 0.000 1.005 42 G CA 0.016 45.172 45.100 0.093 0.000 0.713 42 G HN 0.671 nan 8.290 nan 0.000 0.515 43 N N -0.846 117.915 118.700 0.103 0.000 2.696 43 N HA -0.145 4.595 4.740 0.000 0.000 0.256 43 N C -0.132 175.446 175.510 0.113 0.000 1.031 43 N CA 1.911 55.017 53.050 0.092 0.000 0.730 43 N CB -0.584 37.939 38.487 0.061 0.000 0.894 43 N HN 0.845 nan 8.380 nan 0.000 0.544 44 K N 1.016 121.517 120.400 0.169 0.000 2.449 44 K HA 0.440 4.760 4.320 0.000 0.000 0.257 44 K C 0.251 176.982 176.600 0.218 0.000 0.989 44 K CA -0.430 55.990 56.287 0.221 0.000 0.916 44 K CB 1.447 34.134 32.500 0.311 0.000 1.136 44 K HN 0.105 nan 8.250 nan 0.000 0.439 45 L N 2.198 123.519 121.223 0.164 0.000 2.334 45 L HA 0.380 4.720 4.340 0.000 0.000 0.277 45 L C 0.046 177.031 176.870 0.192 0.000 1.075 45 L CA -0.364 54.556 54.840 0.134 0.000 0.804 45 L CB 1.156 43.294 42.059 0.131 0.000 1.174 45 L HN 0.627 nan 8.230 nan 0.000 0.438 46 E N 1.574 121.865 120.200 0.151 0.000 2.256 46 E HA 0.206 4.556 4.350 0.000 0.000 0.268 46 E C -1.779 174.991 176.600 0.283 0.000 0.877 46 E CA -0.755 55.800 56.400 0.259 0.000 0.757 46 E CB 1.683 31.531 29.700 0.245 0.000 1.183 46 E HN 0.427 nan 8.360 nan 0.000 0.418 47 Y N 5.541 126.016 120.300 0.291 0.000 2.504 47 Y HA 0.146 4.696 4.550 0.000 0.000 0.351 47 Y C 0.990 177.134 175.900 0.408 0.000 0.988 47 Y CA 0.188 58.463 58.100 0.291 0.000 1.239 47 Y CB 0.577 39.169 38.460 0.222 0.000 1.128 47 Y HN 0.705 nan 8.280 nan 0.000 0.525 48 M N 3.322 123.059 119.600 0.227 0.000 2.236 48 M HA 0.172 4.652 4.480 0.000 0.000 0.266 48 M C 1.024 177.599 176.300 0.459 0.000 1.070 48 M CA 1.306 56.805 55.300 0.332 0.000 1.137 48 M CB 0.019 32.767 32.600 0.248 0.000 1.378 48 M HN 0.794 nan 8.290 nan 0.000 0.426 49 G N -0.753 108.310 108.800 0.439 0.000 2.337 49 G HA2 0.352 4.312 3.960 0.000 0.000 0.298 49 G HA3 0.352 4.312 3.960 0.000 0.000 0.298 49 G C -2.192 173.085 174.900 0.628 0.000 1.335 49 G CA -0.841 44.618 45.100 0.599 0.000 0.875 49 G HN 0.342 nan 8.290 nan 0.000 0.579 50 Y N -1.715 118.887 120.300 0.503 0.000 2.638 50 Y HA 0.849 5.399 4.550 0.000 0.000 0.335 50 Y C -1.165 174.903 175.900 0.280 0.000 1.155 50 Y CA -1.606 56.747 58.100 0.421 0.000 1.046 50 Y CB 1.674 40.475 38.460 0.567 0.000 1.303 50 Y HN 0.856 nan 8.280 nan 0.000 0.460 51 I N 2.901 123.668 120.570 0.328 0.000 2.509 51 I HA 0.563 4.733 4.170 0.000 0.000 0.293 51 I C -0.112 176.079 176.117 0.123 0.000 1.020 51 I CA -0.680 60.693 61.300 0.121 0.000 1.088 51 I CB 2.018 40.070 38.000 0.088 0.000 1.267 51 I HN 1.014 nan 8.210 nan 0.000 0.430 52 S N 5.452 121.140 115.700 -0.021 0.000 2.626 52 S HA 0.023 4.493 4.470 0.000 0.000 0.257 52 S C 0.997 175.253 174.600 -0.573 0.000 1.288 52 S CA 0.138 58.132 58.200 -0.343 0.000 0.980 52 S CB 0.347 63.434 63.200 -0.189 0.000 0.975 52 S HN 0.774 nan 8.310 nan 0.000 0.577 53 Y N 0.424 120.042 120.300 -1.137 0.000 2.333 53 Y HA -0.018 4.532 4.550 0.000 0.000 0.290 53 Y C 2.142 177.882 175.900 -0.267 0.000 1.144 53 Y CA 1.436 59.172 58.100 -0.607 0.000 1.228 53 Y CB -0.905 37.208 38.460 -0.577 0.000 0.985 53 Y HN 0.670 nan 8.280 nan 0.000 0.542 54 S N -1.404 113.588 115.700 -1.180 0.000 2.456 54 S HA 0.421 4.891 4.470 0.000 0.000 0.224 54 S C 1.738 176.076 174.600 -0.436 0.000 1.035 54 S CA 0.388 58.010 58.200 -0.964 0.000 0.940 54 S CB 0.043 62.880 63.200 -0.604 0.000 0.799 54 S HN 0.973 nan 8.310 nan 0.000 0.508 55 G N 0.531 109.146 108.800 -0.309 0.000 2.370 55 G HA2 -0.086 3.874 3.960 0.000 0.000 0.174 55 G HA3 -0.086 3.874 3.960 0.000 0.000 0.174 55 G C -0.004 174.804 174.900 -0.154 0.000 1.002 55 G CA -0.130 44.864 45.100 -0.176 0.000 0.730 55 G HN 0.540 nan 8.290 nan 0.000 0.497 56 S N 1.168 116.757 115.700 -0.186 0.000 2.573 56 S HA 0.546 5.017 4.470 0.000 0.000 0.277 56 S C 0.519 174.919 174.600 -0.334 0.000 1.346 56 S CA 0.822 58.876 58.200 -0.245 0.000 1.034 56 S CB 1.309 64.384 63.200 -0.209 0.000 0.879 56 S HN 1.302 nan 8.310 nan 0.000 0.528 57 T N -0.235 113.988 114.554 -0.552 0.000 2.900 57 T HA 0.676 5.026 4.350 0.000 0.000 0.295 57 T C -1.547 172.453 174.700 -1.166 0.000 1.044 57 T CA -0.683 60.998 62.100 -0.698 0.000 0.995 57 T CB 0.763 69.323 68.868 -0.514 0.000 1.072 57 T HN 0.425 nan 8.240 nan 0.000 0.473 58 Y N 0.730 120.531 120.300 -0.832 0.000 2.406 58 Y HA 0.641 5.191 4.550 0.000 0.000 0.340 58 Y C -1.100 174.522 175.900 -0.464 0.000 0.975 58 Y CA -1.204 56.489 58.100 -0.679 0.000 1.056 58 Y CB 1.720 39.787 38.460 -0.655 0.000 1.210 58 Y HN 0.681 nan 8.280 nan 0.000 0.448 59 Y N 0.161 120.571 120.300 0.183 0.000 2.562 59 Y HA 0.342 4.892 4.550 0.000 0.000 0.343 59 Y C -0.036 176.043 175.900 0.298 0.000 1.025 59 Y CA -1.781 56.454 58.100 0.225 0.000 1.082 59 Y CB 1.054 39.612 38.460 0.164 0.000 1.264 59 Y HN 0.630 nan 8.280 nan 0.000 0.478 60 H N 4.827 124.136 119.070 0.400 0.000 2.878 60 H HA 0.127 4.683 4.556 0.000 0.000 0.290 60 H C -1.553 173.918 175.328 0.238 0.000 1.065 60 H CA -2.022 54.207 56.048 0.302 0.000 1.477 60 H CB 1.246 31.187 29.762 0.298 0.000 1.484 60 H HN 0.365 nan 8.280 nan 0.000 0.504 61 P HA -0.188 nan 4.420 nan 0.000 0.218 61 P C 0.998 178.461 177.300 0.273 0.000 1.146 61 P CA 1.101 64.408 63.100 0.345 0.000 0.820 61 P CB 0.322 32.179 31.700 0.261 0.000 0.778 62 S N -0.529 115.346 115.700 0.292 0.000 2.515 62 S HA 0.053 4.523 4.470 0.000 0.000 0.231 62 S C 1.692 176.266 174.600 -0.042 0.000 0.987 62 S CA 0.569 58.772 58.200 0.005 0.000 0.936 62 S CB -0.515 62.545 63.200 -0.233 0.000 0.766 62 S HN 0.222 nan 8.310 nan 0.000 0.528 63 L N 1.513 122.734 121.223 -0.003 0.000 2.640 63 L HA 0.164 4.504 4.340 0.000 0.000 0.230 63 L C 0.302 177.188 176.870 0.027 0.000 1.123 63 L CA -0.187 54.657 54.840 0.008 0.000 0.900 63 L CB -0.275 41.796 42.059 0.020 0.000 1.146 63 L HN 0.312 nan 8.230 nan 0.000 0.484 64 K N 0.770 121.213 120.400 0.071 0.000 4.834 64 K HA -0.252 4.068 4.320 0.000 0.000 0.294 64 K C 0.463 177.084 176.600 0.035 0.000 0.659 64 K CA 0.723 57.053 56.287 0.073 0.000 0.760 64 K CB -1.305 31.232 32.500 0.062 0.000 2.111 64 K HN 0.258 nan 8.250 nan 0.000 0.355 65 S N 0.090 115.810 115.700 0.034 0.000 3.179 65 S HA -0.247 4.223 4.470 0.000 0.000 0.318 65 S C 1.127 175.691 174.600 -0.060 0.000 1.261 65 S CA 1.603 59.797 58.200 -0.010 0.000 1.003 65 S CB -0.676 62.541 63.200 0.029 0.000 1.094 65 S HN 0.769 nan 8.310 nan 0.000 0.661 66 R N -0.250 120.210 120.500 -0.068 0.000 2.200 66 R HA 0.291 4.631 4.340 0.000 0.000 0.208 66 R C 1.072 177.296 176.300 -0.126 0.000 1.033 66 R CA 0.514 56.571 56.100 -0.071 0.000 1.000 66 R CB 0.154 30.429 30.300 -0.042 0.000 0.906 66 R HN 0.579 nan 8.270 nan 0.000 0.462 67 I N 0.217 120.662 120.570 -0.208 0.000 2.566 67 I HA 0.129 4.300 4.170 0.000 0.000 0.303 67 I C -0.808 174.986 176.117 -0.538 0.000 0.983 67 I CA -0.178 60.922 61.300 -0.334 0.000 1.235 67 I CB 1.682 39.473 38.000 -0.349 0.000 1.386 67 I HN -0.126 nan 8.210 nan 0.000 0.494 68 S N 7.314 122.772 115.700 -0.403 0.000 2.566 68 S HA 0.590 5.060 4.470 0.000 0.000 0.273 68 S C -1.171 173.411 174.600 -0.030 0.000 1.157 68 S CA -0.662 57.384 58.200 -0.257 0.000 0.938 68 S CB 1.002 64.139 63.200 -0.104 0.000 1.087 68 S HN 0.494 nan 8.310 nan 0.000 0.474 69 I N 4.190 124.896 120.570 0.228 0.000 2.465 69 I HA 0.551 4.721 4.170 0.000 0.000 0.291 69 I C 0.236 176.557 176.117 0.339 0.000 1.014 69 I CA -0.484 61.044 61.300 0.381 0.000 1.093 69 I CB 2.386 40.734 38.000 0.581 0.000 1.267 69 I HN 0.846 nan 8.210 nan 0.000 0.431 70 T N 2.987 117.761 114.554 0.367 0.000 2.716 70 T HA 0.838 5.188 4.350 0.000 0.000 0.286 70 T C -0.689 174.255 174.700 0.406 0.000 1.052 70 T CA -0.990 61.295 62.100 0.308 0.000 1.024 70 T CB 2.517 71.524 68.868 0.231 0.000 1.349 70 T HN 0.823 nan 8.240 nan 0.000 0.525 71 R N -0.520 120.174 120.500 0.324 0.000 2.733 71 R HA 0.691 5.031 4.340 0.000 0.000 0.272 71 R C -2.154 174.298 176.300 0.254 0.000 1.029 71 R CA -0.917 55.346 56.100 0.272 0.000 0.888 71 R CB 1.371 31.735 30.300 0.107 0.000 1.251 71 R HN 0.647 nan 8.270 nan 0.000 0.464 72 D N 1.365 121.884 120.400 0.198 0.000 2.346 72 D HA 0.068 4.708 4.640 0.000 0.000 0.255 72 D C 0.548 176.879 176.300 0.052 0.000 1.276 72 D CA -0.179 53.913 54.000 0.154 0.000 0.941 72 D CB 1.789 42.744 40.800 0.259 0.000 1.199 72 D HN 0.731 nan 8.370 nan 0.000 0.537 73 T N 0.179 114.744 114.554 0.018 0.000 2.721 73 T HA -0.239 4.111 4.350 0.000 0.000 0.268 73 T C 1.832 176.532 174.700 0.000 0.000 1.038 73 T CA 1.876 63.972 62.100 -0.008 0.000 1.145 73 T CB -0.065 68.795 68.868 -0.014 0.000 0.858 73 T HN 0.222 nan 8.240 nan 0.000 0.459 74 S N 1.153 116.862 115.700 0.014 0.000 2.365 74 S HA -0.156 4.315 4.470 0.000 0.000 0.221 74 S C 2.124 176.731 174.600 0.012 0.000 1.037 74 S CA 1.266 59.475 58.200 0.015 0.000 1.060 74 S CB -0.464 62.749 63.200 0.022 0.000 0.974 74 S HN 0.379 nan 8.310 nan 0.000 0.427 75 K N 1.147 121.561 120.400 0.024 0.000 2.486 75 K HA 0.080 4.400 4.320 0.000 0.000 0.194 75 K C 0.559 177.146 176.600 -0.022 0.000 1.033 75 K CA 0.402 56.699 56.287 0.016 0.000 1.004 75 K CB -0.849 31.683 32.500 0.053 0.000 0.798 75 K HN 0.613 nan 8.250 nan 0.000 0.495 76 N N 1.702 120.380 118.700 -0.037 0.000 2.708 76 N HA -0.200 4.540 4.740 0.000 0.000 0.255 76 N C -1.428 173.992 175.510 -0.151 0.000 1.046 76 N CA 0.725 53.721 53.050 -0.089 0.000 0.715 76 N CB -0.692 37.749 38.487 -0.077 0.000 0.895 76 N HN 0.297 nan 8.380 nan 0.000 0.545 77 Q N 0.243 119.941 119.800 -0.170 0.000 2.418 77 Q HA 0.539 4.879 4.340 0.000 0.000 0.282 77 Q C -1.145 174.621 176.000 -0.390 0.000 1.044 77 Q CA -1.006 54.610 55.803 -0.311 0.000 0.813 77 Q CB 1.606 30.131 28.738 -0.355 0.000 1.428 77 Q HN 0.379 nan 8.270 nan 0.000 0.402 78 Y N -1.561 118.345 120.300 -0.657 0.000 2.570 78 Y HA 0.796 5.346 4.550 0.000 0.000 0.345 78 Y C -1.516 174.086 175.900 -0.496 0.000 1.014 78 Y CA -1.184 56.618 58.100 -0.496 0.000 1.063 78 Y CB 1.042 39.384 38.460 -0.197 0.000 1.272 78 Y HN 0.558 nan 8.280 nan 0.000 0.477 79 Y N 1.370 121.920 120.300 0.418 0.000 2.602 79 Y HA 0.714 5.264 4.550 0.000 0.000 0.342 79 Y C -1.216 174.843 175.900 0.266 0.000 1.029 79 Y CA -1.401 56.883 58.100 0.307 0.000 1.080 79 Y CB 2.014 40.540 38.460 0.109 0.000 1.284 79 Y HN 0.718 nan 8.280 nan 0.000 0.485 80 L N 1.929 123.122 121.223 -0.051 0.000 2.409 80 L HA 0.556 4.896 4.340 0.000 0.000 0.272 80 L C -1.438 175.228 176.870 -0.341 0.000 0.980 80 L CA -0.534 53.993 54.840 -0.522 0.000 0.826 80 L CB 1.857 42.885 42.059 -1.719 0.000 1.268 80 L HN 0.651 nan 8.230 nan 0.000 0.407 81 Q N 4.606 124.265 119.800 -0.236 0.000 2.323 81 Q HA 0.568 4.908 4.340 0.000 0.000 0.271 81 Q C -1.840 174.046 176.000 -0.189 0.000 1.048 81 Q CA -0.808 54.880 55.803 -0.191 0.000 0.792 81 Q CB 3.045 31.708 28.738 -0.125 0.000 1.280 81 Q HN 0.652 nan 8.270 nan 0.000 0.441 82 L N 3.714 124.835 121.223 -0.170 0.000 2.457 82 L HA 0.410 4.750 4.340 0.000 0.000 0.266 82 L C -1.073 175.740 176.870 -0.095 0.000 0.979 82 L CA -0.339 54.426 54.840 -0.125 0.000 0.857 82 L CB 1.257 43.257 42.059 -0.100 0.000 1.213 82 L HN 0.477 nan 8.230 nan 0.000 0.418 83 N N 1.764 120.416 118.700 -0.079 0.000 2.381 83 N HA 0.244 4.984 4.740 0.000 0.000 0.254 83 N C 0.130 175.616 175.510 -0.041 0.000 1.264 83 N CA 0.456 53.470 53.050 -0.060 0.000 0.942 83 N CB 0.733 39.188 38.487 -0.054 0.000 1.190 83 N HN 0.646 nan 8.380 nan 0.000 0.495 84 S N -2.300 113.379 115.700 -0.034 0.000 3.280 84 S HA -0.140 4.330 4.470 0.000 0.000 0.349 84 S C 0.489 175.081 174.600 -0.014 0.000 0.936 84 S CA 0.312 58.498 58.200 -0.023 0.000 1.301 84 S CB -2.523 60.665 63.200 -0.020 0.000 0.907 84 S HN 0.522 nan 8.310 nan 0.000 0.516 85 V N -0.896 119.010 119.914 -0.013 0.000 3.264 85 V HA 0.910 5.030 4.120 0.000 0.000 0.304 85 V C 0.624 176.724 176.094 0.010 0.000 1.086 85 V CA -0.033 62.271 62.300 0.007 0.000 1.090 85 V CB 1.282 33.111 31.823 0.009 0.000 1.112 85 V HN 1.242 nan 8.190 nan 0.000 0.472 86 T N -2.272 112.297 114.554 0.026 0.000 2.838 86 T HA 0.412 4.762 4.350 0.000 0.000 0.292 86 T C 1.035 175.759 174.700 0.039 0.000 1.113 86 T CA 0.120 62.231 62.100 0.018 0.000 1.008 86 T CB 1.013 69.885 68.868 0.006 0.000 1.259 86 T HN 1.222 nan 8.240 nan 0.000 0.520 87 T N -0.949 113.621 114.554 0.028 0.000 2.822 87 T HA -0.122 4.228 4.350 0.000 0.000 0.270 87 T C 1.287 176.029 174.700 0.070 0.000 1.064 87 T CA 1.290 63.418 62.100 0.047 0.000 1.131 87 T CB -0.636 68.243 68.868 0.019 0.000 0.858 87 T HN 0.666 nan 8.240 nan 0.000 0.483 88 E N 1.574 121.799 120.200 0.042 0.000 2.472 88 E HA -0.058 4.292 4.350 0.000 0.000 0.200 88 E C 1.179 177.854 176.600 0.126 0.000 1.046 88 E CA 0.593 57.005 56.400 0.020 0.000 0.871 88 E CB -0.279 29.392 29.700 -0.049 0.000 0.806 88 E HN 0.672 nan 8.360 nan 0.000 0.533 89 D N 0.633 121.146 120.400 0.188 0.000 2.339 89 D HA 0.003 4.643 4.640 0.000 0.000 0.217 89 D C -0.053 176.465 176.300 0.363 0.000 1.050 89 D CA 0.198 54.387 54.000 0.315 0.000 0.856 89 D CB 0.304 41.235 40.800 0.218 0.000 0.922 89 D HN -0.035 nan 8.370 nan 0.000 0.518 90 T N 1.548 116.275 114.554 0.288 0.000 2.867 90 T HA 0.414 4.764 4.350 0.000 0.000 0.297 90 T C 0.260 175.141 174.700 0.302 0.000 0.989 90 T CA 0.090 62.352 62.100 0.269 0.000 1.159 90 T CB 1.007 70.003 68.868 0.213 0.000 0.928 90 T HN 0.176 nan 8.240 nan 0.000 0.538 91 A N 3.168 126.149 122.820 0.268 0.000 2.415 91 A HA 0.597 4.917 4.320 0.000 0.000 0.294 91 A C -0.526 177.098 177.584 0.068 0.000 1.019 91 A CA -1.034 51.050 52.037 0.078 0.000 0.603 91 A CB 0.629 19.462 19.000 -0.278 0.000 1.382 91 A HN 0.549 nan 8.150 nan 0.000 0.483 92 T N 1.433 115.914 114.554 -0.122 0.000 2.744 92 T HA 0.588 4.938 4.350 0.000 0.000 0.291 92 T C -1.262 173.197 174.700 -0.403 0.000 0.957 92 T CA 0.469 62.460 62.100 -0.181 0.000 1.002 92 T CB -0.077 68.660 68.868 -0.218 0.000 0.919 92 T HN 0.336 nan 8.240 nan 0.000 0.468 93 Y N 2.390 122.488 120.300 -0.337 0.000 2.341 93 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 93 Y C -0.323 175.466 175.900 -0.184 0.000 1.014 93 Y CA -1.082 56.921 58.100 -0.162 0.000 1.111 93 Y CB 0.976 39.416 38.460 -0.033 0.000 1.194 93 Y HN 0.580 nan 8.280 nan 0.000 0.462 94 Y N 0.913 121.440 120.300 0.379 0.000 2.536 94 Y HA 0.613 5.163 4.550 0.000 0.000 0.347 94 Y C -0.391 175.596 175.900 0.145 0.000 1.000 94 Y CA -1.545 56.741 58.100 0.310 0.000 1.051 94 Y CB 1.655 40.366 38.460 0.419 0.000 1.259 94 Y HN 0.673 nan 8.280 nan 0.000 0.468 95 c N 0.708 119.317 118.600 0.015 0.000 2.369 95 c HA 1.027 5.597 4.570 0.000 0.000 0.322 95 c C -0.306 173.620 174.090 -0.274 0.000 1.258 95 c CA -0.690 55.353 56.329 -0.477 0.000 1.487 95 c CB -0.077 41.734 42.510 -1.165 0.000 2.165 95 c HN 1.045 nan 8.230 nan 0.000 0.483 96 A N 3.039 125.640 122.820 -0.365 0.000 2.556 96 A HA 0.903 5.223 4.320 0.000 0.000 0.294 96 A C -0.024 177.439 177.584 -0.203 0.000 1.091 96 A CA -0.088 51.645 52.037 -0.506 0.000 0.704 96 A CB 0.946 18.945 19.000 -1.668 0.000 1.300 96 A HN 2.011 nan 8.150 nan 0.000 0.406 97 S N -0.041 115.584 115.700 -0.124 0.000 2.558 97 S HA 0.001 4.471 4.470 0.000 0.000 0.291 97 S C 0.704 175.194 174.600 -0.183 0.000 1.306 97 S CA 0.498 58.571 58.200 -0.212 0.000 1.056 97 S CB -0.032 63.009 63.200 -0.265 0.000 0.836 97 S HN 1.279 nan 8.310 nan 0.000 0.504 98 W N 3.324 124.427 121.300 -0.328 0.000 2.313 98 W HA -0.073 4.587 4.660 0.000 0.000 0.293 98 W C 1.981 178.387 176.519 -0.190 0.000 1.216 98 W CA 1.756 58.975 57.345 -0.210 0.000 1.223 98 W CB -0.787 28.503 29.460 -0.282 0.000 1.138 98 W HN 0.862 nan 8.180 nan 0.000 0.535 99 G N -1.137 107.507 108.800 -0.259 0.000 2.813 99 G HA2 0.253 4.213 3.960 0.000 0.000 0.209 99 G HA3 0.253 4.213 3.960 0.000 0.000 0.209 99 G C 1.350 176.110 174.900 -0.233 0.000 1.150 99 G CA 0.313 45.193 45.100 -0.366 0.000 0.785 99 G HN 0.905 nan 8.290 nan 0.000 0.535 100 G N 0.276 108.974 108.800 -0.170 0.000 2.159 100 G HA2 -0.321 3.639 3.960 0.000 0.000 0.256 100 G HA3 -0.321 3.639 3.960 0.000 0.000 0.256 100 G C 0.950 175.966 174.900 0.194 0.000 0.977 100 G CA 0.750 45.881 45.100 0.051 0.000 0.652 100 G HN 0.432 nan 8.290 nan 0.000 0.531 101 D N -0.397 120.025 120.400 0.036 0.000 2.097 101 D HA -0.003 4.637 4.640 0.000 0.000 0.195 101 D C 1.222 177.617 176.300 0.158 0.000 0.989 101 D CA 1.856 55.899 54.000 0.072 0.000 0.827 101 D CB 0.195 40.996 40.800 0.002 0.000 0.966 101 D HN 0.699 nan 8.370 nan 0.000 0.456 102 V N -0.447 119.543 119.914 0.127 0.000 2.823 102 V HA 0.550 4.670 4.120 0.000 0.000 0.312 102 V C -1.786 174.401 176.094 0.154 0.000 1.072 102 V CA -0.739 61.683 62.300 0.204 0.000 0.937 102 V CB 2.007 33.935 31.823 0.174 0.000 1.013 102 V HN 0.090 nan 8.190 nan 0.000 0.430 103 W N 2.506 123.845 121.300 0.065 0.000 3.029 103 W HA 0.810 5.470 4.660 0.000 0.000 0.339 103 W C 0.367 176.935 176.519 0.081 0.000 1.198 103 W CA -0.298 57.084 57.345 0.062 0.000 1.148 103 W CB 2.048 31.508 29.460 0.000 0.000 1.451 103 W HN 0.895 nan 8.180 nan 0.000 0.564 104 G N 0.043 109.063 108.800 0.365 0.000 2.437 104 G HA2 0.493 4.453 3.960 0.000 0.000 0.319 104 G HA3 0.493 4.453 3.960 0.000 0.000 0.319 104 G C 0.574 175.680 174.900 0.343 0.000 1.158 104 G CA -0.161 45.094 45.100 0.258 0.000 0.899 104 G HN 0.763 nan 8.290 nan 0.000 0.502 105 A N -0.228 122.729 122.820 0.229 0.000 2.131 105 A HA 0.431 4.752 4.320 0.000 0.000 0.220 105 A C 1.666 179.425 177.584 0.292 0.000 1.158 105 A CA 1.749 53.918 52.037 0.219 0.000 0.665 105 A CB -1.001 18.075 19.000 0.127 0.000 0.795 105 A HN 2.640 nan 8.150 nan 0.000 0.460 106 G N -2.992 105.977 108.800 0.281 0.000 2.705 106 G HA2 0.198 4.158 3.960 0.000 0.000 0.686 106 G HA3 0.198 4.158 3.960 0.000 0.000 0.686 106 G C -0.334 174.537 174.900 -0.048 0.000 1.285 106 G CA -0.092 45.029 45.100 0.035 0.000 0.800 106 G HN 1.152 nan 8.290 nan 0.000 0.611 107 T N 0.634 115.126 114.554 -0.104 0.000 2.952 107 T HA 0.702 5.052 4.350 0.000 0.000 0.305 107 T C 0.270 174.963 174.700 -0.011 0.000 1.064 107 T CA 0.418 62.501 62.100 -0.028 0.000 1.008 107 T CB 1.349 70.227 68.868 0.015 0.000 1.078 107 T HN 1.002 nan 8.240 nan 0.000 0.459 108 T N 3.354 117.907 114.554 -0.002 0.000 2.856 108 T HA 0.586 4.936 4.350 0.000 0.000 0.292 108 T C -0.465 174.261 174.700 0.043 0.000 0.980 108 T CA -0.427 61.696 62.100 0.038 0.000 1.091 108 T CB 0.930 69.810 68.868 0.020 0.000 0.936 108 T HN 0.435 nan 8.240 nan 0.000 0.503 109 V N 3.332 123.306 119.914 0.099 0.000 2.577 109 V HA 0.452 4.572 4.120 0.000 0.000 0.303 109 V C 0.029 176.185 176.094 0.104 0.000 1.042 109 V CA -0.806 61.511 62.300 0.028 0.000 0.872 109 V CB 2.245 33.971 31.823 -0.161 0.000 0.998 109 V HN 0.961 nan 8.190 nan 0.000 0.423 110 T N 4.138 118.748 114.554 0.093 0.000 2.797 110 T HA 0.553 4.903 4.350 0.000 0.000 0.279 110 T C -0.382 174.403 174.700 0.143 0.000 0.991 110 T CA -0.374 61.817 62.100 0.151 0.000 0.979 110 T CB 1.618 70.600 68.868 0.190 0.000 0.943 110 T HN 0.348 nan 8.240 nan 0.000 0.444 111 V N 3.398 123.397 119.914 0.141 0.000 2.328 111 V HA 0.758 4.878 4.120 0.000 0.000 0.278 111 V C 0.075 176.226 176.094 0.095 0.000 1.021 111 V CA -0.373 61.987 62.300 0.099 0.000 0.838 111 V CB 0.997 32.867 31.823 0.078 0.000 0.999 111 V HN 0.945 nan 8.190 nan 0.000 0.447 112 S N 3.014 118.759 115.700 0.075 0.000 2.552 112 S HA 0.387 4.857 4.470 0.000 0.000 0.272 112 S C 0.343 174.896 174.600 -0.079 0.000 1.150 112 S CA 0.113 58.308 58.200 -0.009 0.000 0.849 112 S CB 2.105 65.313 63.200 0.013 0.000 1.113 112 S HN 0.901 nan 8.310 nan 0.000 0.458 113 S N 1.844 117.452 115.700 -0.153 0.000 2.572 113 S HA 0.572 5.042 4.470 0.000 0.000 0.228 113 S C 0.708 175.162 174.600 -0.243 0.000 0.963 113 S CA 0.104 58.216 58.200 -0.145 0.000 0.939 113 S CB 0.026 63.165 63.200 -0.102 0.000 0.804 113 S HN 1.162 nan 8.310 nan 0.000 0.480 114 A N 2.125 124.652 122.820 -0.488 0.000 2.386 114 A HA 0.567 4.887 4.320 0.000 0.000 0.248 114 A C 0.254 177.542 177.584 -0.493 0.000 1.082 114 A CA -0.599 51.036 52.037 -0.670 0.000 0.789 114 A CB 0.251 18.472 19.000 -1.298 0.000 1.025 114 A HN 0.583 nan 8.150 nan 0.000 0.490 115 K N 0.304 120.571 120.400 -0.221 0.000 2.123 115 K HA 0.592 4.912 4.320 0.000 0.000 0.248 115 K C -0.338 176.387 176.600 0.208 0.000 0.969 115 K CA -0.398 55.898 56.287 0.016 0.000 0.882 115 K CB 0.040 32.548 32.500 0.015 0.000 1.080 115 K HN 0.344 nan 8.250 nan 0.000 0.441 116 T N 2.265 116.992 114.554 0.287 0.000 2.849 116 T HA 0.095 4.445 4.350 0.000 0.000 0.289 116 T C -0.503 174.367 174.700 0.284 0.000 1.010 116 T CA 0.365 62.666 62.100 0.336 0.000 1.161 116 T CB -0.367 68.615 68.868 0.190 0.000 0.989 116 T HN 0.577 nan 8.240 nan 0.000 0.523 117 T N 2.854 117.635 114.554 0.377 0.000 3.011 117 T HA 0.578 4.928 4.350 0.000 0.000 0.303 117 T C 0.066 174.935 174.700 0.283 0.000 0.997 117 T CA -0.731 61.529 62.100 0.267 0.000 1.007 117 T CB 1.427 70.415 68.868 0.199 0.000 1.017 117 T HN 0.758 nan 8.240 nan 0.000 0.443 118 A N 5.355 128.307 122.820 0.219 0.000 2.462 118 A HA 0.605 4.925 4.320 0.000 0.000 0.243 118 A C -2.013 175.593 177.584 0.036 0.000 1.076 118 A CA -1.012 51.129 52.037 0.174 0.000 0.773 118 A CB -0.246 18.830 19.000 0.126 0.000 1.010 118 A HN 0.544 nan 8.150 nan 0.000 0.493 119 P HA 0.223 nan 4.420 nan 0.000 0.276 119 P C -0.464 176.763 177.300 -0.120 0.000 1.244 119 P CA -0.292 62.770 63.100 -0.063 0.000 0.801 119 P CB 1.097 32.675 31.700 -0.204 0.000 1.006 120 S N 0.387 115.987 115.700 -0.167 0.000 2.499 120 S HA 0.343 4.813 4.470 0.000 0.000 0.279 120 S C -0.066 174.191 174.600 -0.571 0.000 1.219 120 S CA -0.523 57.443 58.200 -0.391 0.000 1.062 120 S CB 0.432 63.358 63.200 -0.457 0.000 0.978 120 S HN 0.196 nan 8.310 nan 0.000 0.489 121 V N 4.944 124.523 119.914 -0.558 0.000 2.384 121 V HA 0.439 4.559 4.120 0.000 0.000 0.287 121 V C -1.382 174.486 176.094 -0.376 0.000 1.020 121 V CA -0.651 61.410 62.300 -0.398 0.000 0.850 121 V CB 0.688 32.379 31.823 -0.221 0.000 0.987 121 V HN 0.769 nan 8.190 nan 0.000 0.436 122 Y N 5.888 126.193 120.300 0.008 0.000 2.364 122 Y HA 0.550 5.100 4.550 0.000 0.000 0.340 122 Y C -2.223 173.699 175.900 0.036 0.000 0.975 122 Y CA -3.297 54.818 58.100 0.025 0.000 1.089 122 Y CB 1.974 40.453 38.460 0.032 0.000 1.192 122 Y HN 0.416 nan 8.280 nan 0.000 0.454 123 P HA 0.216 nan 4.420 nan 0.000 0.282 123 P C -0.866 176.527 177.300 0.155 0.000 1.262 123 P CA -0.041 63.160 63.100 0.168 0.000 0.773 123 P CB 1.231 33.027 31.700 0.160 0.000 0.879 124 L N 3.131 124.443 121.223 0.147 0.000 2.297 124 L HA 0.516 4.856 4.340 0.000 0.000 0.277 124 L C 0.717 177.614 176.870 0.045 0.000 1.040 124 L CA -0.668 54.232 54.840 0.099 0.000 0.867 124 L CB 1.000 43.121 42.059 0.103 0.000 1.244 124 L HN 0.370 nan 8.230 nan 0.000 0.433 125 A N 4.762 127.616 122.820 0.057 0.000 2.303 125 A HA 0.818 5.138 4.320 0.000 0.000 0.317 125 A C -2.253 175.353 177.584 0.037 0.000 1.149 125 A CA -1.346 50.716 52.037 0.041 0.000 0.822 125 A CB 0.302 19.419 19.000 0.195 0.000 1.131 125 A HN 0.440 nan 8.150 nan 0.000 0.493 126 P HA 0.239 nan 4.420 nan 0.000 0.268 126 P C -0.151 177.193 177.300 0.074 0.000 1.208 126 P CA -0.235 62.889 63.100 0.040 0.000 0.777 126 P CB 0.285 32.022 31.700 0.062 0.000 0.875 127 V N 0.116 120.060 119.914 0.049 0.000 2.715 127 V HA 0.023 4.143 4.120 0.000 0.000 0.299 127 V C 1.520 177.649 176.094 0.059 0.000 1.054 127 V CA -0.318 62.010 62.300 0.046 0.000 1.077 127 V CB 0.057 31.897 31.823 0.029 0.000 0.972 127 V HN 0.945 nan 8.190 nan 0.000 0.484 128 C N 2.482 121.817 119.300 0.058 0.000 2.434 128 C HA 0.134 4.594 4.460 0.000 0.000 0.298 128 C C 1.917 176.936 174.990 0.048 0.000 1.495 128 C CA 0.541 59.594 59.018 0.059 0.000 1.756 128 C CB -2.138 25.630 27.740 0.046 0.000 1.647 128 C HN 1.188 nan 8.230 nan 0.000 0.579 129 G N -0.976 107.848 108.800 0.040 0.000 3.044 129 G HA2 0.172 4.132 3.960 0.000 0.000 0.223 129 G HA3 0.172 4.132 3.960 0.000 0.000 0.223 129 G C 0.446 175.365 174.900 0.031 0.000 1.123 129 G CA 0.361 45.480 45.100 0.032 0.000 0.765 129 G HN 0.526 nan 8.290 nan 0.000 0.546 130 D N 0.553 120.975 120.400 0.037 0.000 2.738 130 D HA 0.259 4.900 4.640 0.000 0.000 0.246 130 D C 0.247 176.573 176.300 0.043 0.000 1.270 130 D CA 0.097 54.115 54.000 0.031 0.000 0.833 130 D CB 0.264 41.076 40.800 0.021 0.000 1.040 130 D HN -0.023 nan 8.370 nan 0.000 0.487 131 T N -0.862 113.724 114.554 0.054 0.000 3.444 131 T HA 0.156 4.506 4.350 0.000 0.000 0.265 131 T C 0.659 175.390 174.700 0.053 0.000 1.537 131 T CA -0.298 61.845 62.100 0.072 0.000 1.530 131 T CB 0.718 69.650 68.868 0.105 0.000 0.958 131 T HN -0.026 nan 8.240 nan 0.000 0.684 132 T N -0.166 114.411 114.554 0.039 0.000 3.328 132 T HA 0.410 4.760 4.350 0.000 0.000 0.305 132 T C 0.854 175.568 174.700 0.024 0.000 0.939 132 T CA 0.130 62.248 62.100 0.029 0.000 0.950 132 T CB -0.048 68.834 68.868 0.023 0.000 1.182 132 T HN 0.497 nan 8.240 nan 0.000 0.545 133 G N 0.497 109.312 108.800 0.025 0.000 2.613 133 G HA2 0.459 4.419 3.960 0.000 0.000 0.303 133 G HA3 0.459 4.419 3.960 0.000 0.000 0.303 133 G C 1.092 176.004 174.900 0.020 0.000 1.312 133 G CA 0.201 45.312 45.100 0.018 0.000 1.036 133 G HN 0.315 nan 8.290 nan 0.000 0.513 134 S N -1.688 114.021 115.700 0.014 0.000 2.496 134 S HA 0.130 4.600 4.470 0.000 0.000 0.224 134 S C 1.175 175.783 174.600 0.014 0.000 0.996 134 S CA 0.835 59.043 58.200 0.014 0.000 0.927 134 S CB -0.323 62.882 63.200 0.009 0.000 0.774 134 S HN 1.140 nan 8.310 nan 0.000 0.524 135 S N -0.388 115.318 115.700 0.010 0.000 2.671 135 S HA 0.813 5.283 4.470 0.000 0.000 0.299 135 S C -1.040 173.559 174.600 -0.001 0.000 1.116 135 S CA -0.635 57.566 58.200 0.001 0.000 0.912 135 S CB 1.867 65.060 63.200 -0.012 0.000 1.130 135 S HN 0.627 nan 8.310 nan 0.000 0.501 136 V N 1.374 121.275 119.914 -0.022 0.000 2.851 136 V HA 0.765 4.885 4.120 0.000 0.000 0.307 136 V C -0.668 175.353 176.094 -0.123 0.000 1.129 136 V CA 0.253 62.528 62.300 -0.041 0.000 0.932 136 V CB 2.028 33.857 31.823 0.011 0.000 1.024 136 V HN 1.404 nan 8.190 nan 0.000 0.426 137 T N 5.962 120.436 114.554 -0.134 0.000 2.823 137 T HA 0.803 5.153 4.350 0.000 0.000 0.279 137 T C -0.954 173.591 174.700 -0.258 0.000 0.998 137 T CA -0.467 61.519 62.100 -0.190 0.000 0.994 137 T CB 1.329 70.136 68.868 -0.103 0.000 0.960 137 T HN 0.483 nan 8.240 nan 0.000 0.448 138 L N 2.743 123.742 121.223 -0.374 0.000 2.304 138 L HA 0.969 5.309 4.340 0.000 0.000 0.268 138 L C 0.858 177.622 176.870 -0.176 0.000 1.010 138 L CA -0.377 54.239 54.840 -0.374 0.000 0.813 138 L CB 1.795 43.490 42.059 -0.606 0.000 1.315 138 L HN 1.079 nan 8.230 nan 0.000 0.445 139 G N -1.487 107.338 108.800 0.042 0.000 2.725 139 G HA2 0.593 4.553 3.960 0.000 0.000 0.288 139 G HA3 0.593 4.553 3.960 0.000 0.000 0.288 139 G C -2.097 173.048 174.900 0.409 0.000 1.399 139 G CA -0.474 44.785 45.100 0.266 0.000 0.859 139 G HN 0.670 nan 8.290 nan 0.000 0.479 140 c N 0.586 119.399 118.600 0.356 0.000 2.607 140 c HA 0.666 5.236 4.570 0.000 0.000 0.350 140 c C -1.266 172.902 174.090 0.130 0.000 1.101 140 c CA -0.720 55.709 56.329 0.166 0.000 1.282 140 c CB 0.289 42.740 42.510 -0.098 0.000 1.825 140 c HN 0.819 nan 8.230 nan 0.000 0.460 141 L N 7.189 128.492 121.223 0.132 0.000 2.280 141 L HA 0.732 5.072 4.340 0.000 0.000 0.287 141 L C -0.639 176.280 176.870 0.082 0.000 1.023 141 L CA 0.063 54.991 54.840 0.147 0.000 0.819 141 L CB 1.528 43.720 42.059 0.222 0.000 1.212 141 L HN 0.518 nan 8.230 nan 0.000 0.420 142 V N 5.836 125.790 119.914 0.067 0.000 2.333 142 V HA 0.473 4.593 4.120 0.000 0.000 0.274 142 V C -0.015 176.168 176.094 0.148 0.000 1.028 142 V CA -0.610 61.699 62.300 0.015 0.000 0.851 142 V CB 0.975 32.769 31.823 -0.049 0.000 1.000 142 V HN 0.757 nan 8.190 nan 0.000 0.456 143 K N 3.299 123.751 120.400 0.087 0.000 2.378 143 K HA 0.633 4.954 4.320 0.000 0.000 0.252 143 K C 0.525 177.205 176.600 0.134 0.000 0.931 143 K CA 0.063 56.440 56.287 0.150 0.000 0.794 143 K CB 1.784 34.396 32.500 0.186 0.000 1.181 143 K HN 0.905 nan 8.250 nan 0.000 0.425 144 G N 3.315 112.183 108.800 0.114 0.000 2.256 144 G HA2 -0.265 3.695 3.960 0.000 0.000 0.272 144 G HA3 -0.265 3.695 3.960 0.000 0.000 0.272 144 G C -0.805 174.164 174.900 0.115 0.000 1.076 144 G CA 0.843 45.982 45.100 0.066 0.000 0.882 144 G HN 0.628 nan 8.290 nan 0.000 0.497 145 Y N -2.084 118.239 120.300 0.037 0.000 2.602 145 Y HA 0.898 5.448 4.550 0.000 0.000 0.330 145 Y C -0.425 175.622 175.900 0.245 0.000 1.114 145 Y CA -3.187 54.910 58.100 -0.006 0.000 1.182 145 Y CB 1.517 39.788 38.460 -0.315 0.000 1.305 145 Y HN 0.538 nan 8.280 nan 0.000 0.502 146 F N 2.675 122.773 119.950 0.248 0.000 2.669 146 F HA 0.559 5.086 4.527 0.000 0.000 0.315 146 F C -3.084 172.978 175.800 0.438 0.000 1.109 146 F CA -1.758 56.435 58.000 0.323 0.000 1.028 146 F CB 2.134 41.231 39.000 0.161 0.000 1.287 146 F HN 0.470 nan 8.300 nan 0.000 0.452 147 P HA 0.310 nan 4.420 nan 0.000 0.325 147 P C -1.137 176.078 177.300 -0.141 0.000 1.298 147 P CA -0.267 62.273 63.100 -0.933 0.000 0.771 147 P CB 1.389 32.407 31.700 -1.135 0.000 1.389 148 E N 0.051 120.036 120.200 -0.360 0.000 2.374 148 E HA 0.305 4.655 4.350 0.000 0.000 0.260 148 E C -1.731 174.816 176.600 -0.089 0.000 1.101 148 E CA -1.226 55.055 56.400 -0.198 0.000 0.907 148 E CB -0.060 29.370 29.700 -0.449 0.000 1.014 148 E HN 0.456 nan 8.360 nan 0.000 0.427 149 P HA 0.346 nan 4.420 nan 0.000 0.310 149 P C -1.197 176.109 177.300 0.010 0.000 1.292 149 P CA -0.585 62.513 63.100 -0.003 0.000 0.861 149 P CB 1.260 32.933 31.700 -0.045 0.000 1.337 150 V N -4.574 115.276 119.914 -0.108 0.000 2.914 150 V HA 0.769 4.889 4.120 0.000 0.000 0.314 150 V C -0.568 175.442 176.094 -0.140 0.000 1.084 150 V CA -0.532 61.647 62.300 -0.202 0.000 0.963 150 V CB 1.462 32.971 31.823 -0.522 0.000 1.025 150 V HN 0.506 nan 8.190 nan 0.000 0.432 151 T N 4.472 118.949 114.554 -0.129 0.000 2.791 151 T HA 0.653 5.003 4.350 0.000 0.000 0.288 151 T C -0.504 174.113 174.700 -0.138 0.000 0.999 151 T CA -0.142 61.895 62.100 -0.106 0.000 0.952 151 T CB 1.060 69.880 68.868 -0.080 0.000 0.938 151 T HN 0.850 nan 8.240 nan 0.000 0.444 161 S N -0.435 115.294 115.700 0.047 0.000 3.521 161 S HA -0.174 4.297 4.470 0.000 0.000 0.328 161 S C 1.291 175.907 174.600 0.026 0.000 1.165 161 S CA 1.815 60.026 58.200 0.018 0.000 0.941 161 S CB -1.409 61.800 63.200 0.016 0.000 0.951 161 S HN 1.110 nan 8.310 nan 0.000 0.539 162 G N -0.348 108.483 108.800 0.051 0.000 2.195 162 G HA2 -0.334 3.626 3.960 0.000 0.000 0.246 162 G HA3 -0.334 3.626 3.960 0.000 0.000 0.246 162 G C 0.928 175.860 174.900 0.053 0.000 0.984 162 G CA 0.864 45.994 45.100 0.050 0.000 0.633 162 G HN 1.659 nan 8.290 nan 0.000 0.525 163 S N -1.032 114.702 115.700 0.057 0.000 2.453 163 S HA 0.379 4.849 4.470 0.000 0.000 0.231 163 S C 0.911 175.539 174.600 0.048 0.000 1.005 163 S CA 1.189 59.416 58.200 0.045 0.000 0.949 163 S CB 0.280 63.506 63.200 0.044 0.000 0.774 163 S HN 1.066 nan 8.310 nan 0.000 0.510 164 L N 2.541 123.810 121.223 0.077 0.000 2.276 164 L HA 0.580 4.921 4.340 0.000 0.000 0.286 164 L C 0.590 177.497 176.870 0.061 0.000 1.024 164 L CA 0.089 54.963 54.840 0.055 0.000 0.826 164 L CB 1.442 43.543 42.059 0.070 0.000 1.211 164 L HN 0.285 nan 8.230 nan 0.000 0.422 165 S N 0.135 115.840 115.700 0.009 0.000 2.691 165 S HA 0.256 4.726 4.470 0.000 0.000 0.258 165 S C 0.613 175.177 174.600 -0.059 0.000 1.078 165 S CA -0.166 58.034 58.200 0.001 0.000 1.000 165 S CB 0.004 63.209 63.200 0.008 0.000 0.942 165 S HN 0.466 nan 8.310 nan 0.000 0.521 166 S N 1.905 117.563 115.700 -0.071 0.000 2.585 166 S HA 0.605 5.075 4.470 0.000 0.000 0.273 166 S C 0.925 175.432 174.600 -0.155 0.000 1.339 166 S CA 0.207 58.349 58.200 -0.096 0.000 1.028 166 S CB 0.226 63.385 63.200 -0.069 0.000 0.906 166 S HN 1.334 nan 8.310 nan 0.000 0.528 170 H N 2.059 121.104 119.070 -0.043 0.000 2.860 170 H HA 0.520 5.076 4.556 0.000 0.000 0.312 170 H C -0.633 174.534 175.328 -0.269 0.000 0.995 170 H CA -0.362 55.545 56.048 -0.235 0.000 1.311 170 H CB 2.129 31.745 29.762 -0.243 0.000 1.478 170 H HN 0.576 nan 8.280 nan 0.000 0.508 171 T N 5.010 119.449 114.554 -0.190 0.000 2.756 171 T HA 0.331 4.682 4.350 0.000 0.000 0.290 171 T C 0.179 174.735 174.700 -0.240 0.000 0.985 171 T CA -0.492 61.576 62.100 -0.054 0.000 0.955 171 T CB 0.134 69.018 68.868 0.027 0.000 0.930 171 T HN 0.149 nan 8.240 nan 0.000 0.451 172 F N 3.335 123.352 119.950 0.113 0.000 2.377 172 F HA 0.449 4.976 4.527 0.000 0.000 0.328 172 F C -1.788 174.060 175.800 0.080 0.000 1.094 172 F CA -2.703 55.351 58.000 0.089 0.000 1.093 172 F CB -0.094 38.955 39.000 0.082 0.000 1.214 172 F HN 0.318 nan 8.300 nan 0.000 0.518 173 P HA 0.144 nan 4.420 nan 0.000 0.266 173 P C -0.808 176.601 177.300 0.182 0.000 1.195 173 P CA -0.145 63.047 63.100 0.153 0.000 0.768 173 P CB 0.445 32.222 31.700 0.128 0.000 0.838 174 A N 2.582 125.496 122.820 0.158 0.000 2.366 174 A HA 0.517 4.837 4.320 0.000 0.000 0.249 174 A C 0.118 177.818 177.584 0.194 0.000 1.084 174 A CA -0.140 52.012 52.037 0.192 0.000 0.794 174 A CB 0.043 19.158 19.000 0.192 0.000 1.034 174 A HN 0.460 nan 8.150 nan 0.000 0.491 175 V N -0.686 119.347 119.914 0.199 0.000 3.040 175 V HA 0.720 4.840 4.120 0.000 0.000 0.312 175 V C -0.566 175.603 176.094 0.126 0.000 1.115 175 V CA -1.118 61.279 62.300 0.162 0.000 0.998 175 V CB 1.530 33.410 31.823 0.096 0.000 1.042 175 V HN 0.793 nan 8.190 nan 0.000 0.433 176 L N 2.085 123.331 121.223 0.038 0.000 2.278 176 L HA 0.443 4.783 4.340 0.000 0.000 0.287 176 L C 0.828 177.636 176.870 -0.103 0.000 1.072 176 L CA 0.793 55.545 54.840 -0.146 0.000 0.819 176 L CB 0.829 42.796 42.059 -0.153 0.000 1.176 176 L HN 1.031 nan 8.230 nan 0.000 0.435 177 Q N 1.819 121.543 119.800 -0.128 0.000 1.957 177 Q HA 0.272 4.612 4.340 0.000 0.000 0.251 177 Q C 0.023 175.969 176.000 -0.090 0.000 0.973 177 Q CA 0.439 56.197 55.803 -0.075 0.000 0.862 177 Q CB 0.405 29.116 28.738 -0.045 0.000 0.962 177 Q HN 0.758 nan 8.270 nan 0.000 0.473 182 L N 0.237 121.283 121.223 -0.296 0.000 2.333 182 L HA 0.566 4.907 4.340 0.000 0.000 0.263 182 L C -0.823 175.780 176.870 -0.445 0.000 1.014 182 L CA -1.136 53.536 54.840 -0.281 0.000 0.820 182 L CB 1.455 43.440 42.059 -0.123 0.000 1.352 182 L HN -0.177 nan 8.230 nan 0.000 0.421 183 Y N -0.233 119.855 120.300 -0.353 0.000 2.320 183 Y HA 0.491 5.041 4.550 0.000 0.000 0.324 183 Y C 0.303 175.900 175.900 -0.504 0.000 1.190 183 Y CA -0.292 57.460 58.100 -0.580 0.000 1.215 183 Y CB 1.824 39.625 38.460 -1.099 0.000 1.221 183 Y HN 0.357 nan 8.280 nan 0.000 0.486 184 T N 4.804 119.359 114.554 0.002 0.000 2.916 184 T HA 0.645 4.995 4.350 0.000 0.000 0.298 184 T C -1.471 173.365 174.700 0.226 0.000 1.031 184 T CA -0.714 61.475 62.100 0.148 0.000 0.993 184 T CB 1.125 70.050 68.868 0.095 0.000 1.045 184 T HN 0.599 nan 8.240 nan 0.000 0.454 185 L N 2.240 123.632 121.223 0.281 0.000 2.465 185 L HA 0.893 5.233 4.340 0.000 0.000 0.257 185 L C -1.040 175.947 176.870 0.195 0.000 0.988 185 L CA -0.489 54.498 54.840 0.245 0.000 0.827 185 L CB 2.105 44.333 42.059 0.282 0.000 1.397 185 L HN 0.806 nan 8.230 nan 0.000 0.410 186 S N 1.455 117.289 115.700 0.223 0.000 2.627 186 S HA 0.850 5.321 4.470 0.000 0.000 0.283 186 S C -0.942 173.885 174.600 0.378 0.000 1.127 186 S CA -0.589 57.748 58.200 0.228 0.000 0.863 186 S CB 1.826 65.116 63.200 0.151 0.000 1.121 186 S HN 0.821 nan 8.310 nan 0.000 0.479 187 S N 0.448 116.374 115.700 0.377 0.000 2.536 187 S HA 0.763 5.233 4.470 0.000 0.000 0.271 187 S C -0.957 173.986 174.600 0.573 0.000 1.134 187 S CA -0.324 58.175 58.200 0.498 0.000 0.897 187 S CB 1.350 64.790 63.200 0.400 0.000 1.094 187 S HN 1.551 nan 8.310 nan 0.000 0.473 188 S N 2.264 118.261 115.700 0.496 0.000 2.568 188 S HA 0.885 5.355 4.470 0.000 0.000 0.302 188 S C -0.931 173.621 174.600 -0.079 0.000 1.082 188 S CA -0.725 57.619 58.200 0.241 0.000 1.009 188 S CB 1.576 64.935 63.200 0.265 0.000 1.069 188 S HN 1.234 nan 8.310 nan 0.000 0.500 189 V N 1.366 121.016 119.914 -0.440 0.000 2.808 189 V HA 0.740 4.860 4.120 0.000 0.000 0.308 189 V C -1.251 174.569 176.094 -0.455 0.000 1.099 189 V CA -0.087 61.799 62.300 -0.691 0.000 0.920 189 V CB 2.249 33.146 31.823 -1.544 0.000 1.014 189 V HN 1.155 nan 8.190 nan 0.000 0.425 190 T N 5.953 120.313 114.554 -0.322 0.000 2.812 190 T HA 0.729 5.080 4.350 0.000 0.000 0.282 190 T C -0.561 174.028 174.700 -0.184 0.000 0.990 190 T CA -0.267 61.705 62.100 -0.212 0.000 0.960 190 T CB 1.413 70.213 68.868 -0.113 0.000 0.948 190 T HN 1.176 nan 8.240 nan 0.000 0.438 191 V N 0.222 120.047 119.914 -0.149 0.000 3.158 191 V HA 0.808 4.928 4.120 0.000 0.000 0.311 191 V C 0.251 176.323 176.094 -0.037 0.000 1.181 191 V CA -1.107 61.139 62.300 -0.090 0.000 1.054 191 V CB 1.515 33.292 31.823 -0.076 0.000 1.085 191 V HN 0.768 nan 8.190 nan 0.000 0.446 192 T N 0.712 115.260 114.554 -0.010 0.000 2.867 192 T HA 0.081 4.431 4.350 0.000 0.000 0.297 192 T C 1.404 176.129 174.700 0.040 0.000 0.989 192 T CA 1.084 63.190 62.100 0.011 0.000 1.159 192 T CB 0.476 69.352 68.868 0.012 0.000 0.928 192 T HN 1.222 nan 8.240 nan 0.000 0.538 193 S N 3.719 119.446 115.700 0.044 0.000 2.387 193 S HA -0.097 4.373 4.470 0.000 0.000 0.230 193 S C 1.339 175.995 174.600 0.094 0.000 1.035 193 S CA 1.448 59.695 58.200 0.078 0.000 1.014 193 S CB -0.565 62.671 63.200 0.060 0.000 0.836 193 S HN 1.002 nan 8.310 nan 0.000 0.466 197 W N 3.275 124.569 121.300 -0.010 0.000 2.998 197 W HA 0.717 5.377 4.660 0.000 0.000 0.335 197 W C -2.809 173.710 176.519 -0.000 0.000 1.110 197 W CA -1.738 55.604 57.345 -0.005 0.000 1.230 197 W CB 1.944 31.396 29.460 -0.014 0.000 1.405 197 W HN -0.056 nan 8.180 nan 0.000 0.493 201 Q N 3.587 123.394 119.800 0.012 0.000 2.462 201 Q HA 0.580 4.920 4.340 0.000 0.000 0.247 201 Q C -0.412 175.680 176.000 0.155 0.000 1.044 201 Q CA -0.225 55.619 55.803 0.069 0.000 0.803 201 Q CB 1.601 30.385 28.738 0.076 0.000 1.190 201 Q HN 0.634 nan 8.270 nan 0.000 0.507 202 S N 2.379 118.154 115.700 0.126 0.000 2.554 202 S HA 0.087 4.557 4.470 0.000 0.000 0.290 202 S C 0.120 174.888 174.600 0.281 0.000 1.309 202 S CA 0.062 58.391 58.200 0.214 0.000 1.047 202 S CB 0.410 63.692 63.200 0.136 0.000 0.828 202 S HN 0.529 nan 8.310 nan 0.000 0.509 203 I N 2.421 123.218 120.570 0.378 0.000 2.447 203 I HA 0.336 4.506 4.170 0.000 0.000 0.287 203 I C 0.105 176.418 176.117 0.326 0.000 1.023 203 I CA -0.459 61.017 61.300 0.293 0.000 1.083 203 I CB 2.261 40.343 38.000 0.136 0.000 1.245 203 I HN 0.701 nan 8.210 nan 0.000 0.434 207 N N 3.482 121.970 118.700 -0.353 0.000 2.407 207 N HA 0.695 5.435 4.740 0.000 0.000 0.277 207 N C -1.205 174.162 175.510 -0.239 0.000 0.995 207 N CA -0.620 52.299 53.050 -0.217 0.000 0.903 207 N CB 2.087 40.489 38.487 -0.143 0.000 1.218 207 N HN 0.453 nan 8.380 nan 0.000 0.487 208 V N 1.212 121.009 119.914 -0.195 0.000 2.443 208 V HA 0.725 4.845 4.120 0.000 0.000 0.293 208 V C -0.378 175.630 176.094 -0.144 0.000 1.021 208 V CA -0.835 61.347 62.300 -0.197 0.000 0.848 208 V CB 1.221 32.907 31.823 -0.228 0.000 0.998 208 V HN 0.812 nan 8.190 nan 0.000 0.424 209 A N 3.322 126.066 122.820 -0.126 0.000 2.292 209 A HA 0.673 4.994 4.320 0.000 0.000 0.319 209 A C -0.395 177.163 177.584 -0.044 0.000 1.206 209 A CA -0.415 51.575 52.037 -0.078 0.000 0.835 209 A CB 0.397 19.355 19.000 -0.071 0.000 1.164 209 A HN 0.995 nan 8.150 nan 0.000 0.505 210 H N 4.510 123.495 119.070 -0.141 0.000 2.791 210 H HA 0.282 4.839 4.556 0.000 0.000 0.272 210 H C -2.290 172.989 175.328 -0.082 0.000 1.188 210 H CA -1.987 53.978 56.048 -0.138 0.000 1.436 210 H CB 1.551 31.230 29.762 -0.138 0.000 1.467 210 H HN 0.404 nan 8.280 nan 0.000 0.500 211 P HA -0.169 nan 4.420 nan 0.000 0.215 211 P C 1.468 178.595 177.300 -0.288 0.000 1.157 211 P CA 1.893 64.877 63.100 -0.193 0.000 0.874 211 P CB 0.217 31.839 31.700 -0.130 0.000 0.790 212 A N 0.067 122.608 122.820 -0.465 0.000 1.948 212 A HA -0.213 4.107 4.320 0.000 0.000 0.220 212 A C 2.174 179.558 177.584 -0.332 0.000 1.177 212 A CA 2.511 54.313 52.037 -0.391 0.000 0.636 212 A CB -1.548 17.215 19.000 -0.395 0.000 0.815 212 A HN 0.375 nan 8.150 nan 0.000 0.449 213 S N -2.064 113.347 115.700 -0.482 0.000 2.597 213 S HA 0.287 4.757 4.470 0.000 0.000 0.224 213 S C 0.558 175.111 174.600 -0.079 0.000 0.955 213 S CA 0.749 58.864 58.200 -0.142 0.000 0.933 213 S CB -0.373 62.882 63.200 0.091 0.000 0.788 213 S HN 0.766 nan 8.310 nan 0.000 0.488 214 S N 0.828 116.457 115.700 -0.118 0.000 3.581 214 S HA -0.132 4.338 4.470 0.000 0.000 0.354 214 S C 0.161 174.740 174.600 -0.035 0.000 1.059 214 S CA 1.122 59.282 58.200 -0.066 0.000 1.060 214 S CB -2.199 60.974 63.200 -0.044 0.000 0.908 214 S HN 0.813 nan 8.310 nan 0.000 0.475 215 T N 1.187 115.728 114.554 -0.022 0.000 2.924 215 T HA 0.706 5.056 4.350 0.000 0.000 0.291 215 T C -0.324 174.371 174.700 -0.008 0.000 1.045 215 T CA -0.779 61.323 62.100 0.003 0.000 1.015 215 T CB 2.237 71.130 68.868 0.042 0.000 1.103 215 T HN 0.316 nan 8.240 nan 0.000 0.496 216 K N 1.360 121.746 120.400 -0.022 0.000 2.565 216 K HA 0.624 4.944 4.320 0.000 0.000 0.251 216 K C -1.949 174.623 176.600 -0.047 0.000 0.956 216 K CA -0.698 55.563 56.287 -0.042 0.000 0.809 216 K CB 2.029 34.504 32.500 -0.042 0.000 1.267 216 K HN 0.455 nan 8.250 nan 0.000 0.438 217 V N 2.546 122.419 119.914 -0.069 0.000 2.735 217 V HA 0.619 4.739 4.120 0.000 0.000 0.310 217 V C -1.846 174.200 176.094 -0.079 0.000 1.061 217 V CA -0.427 61.833 62.300 -0.066 0.000 0.913 217 V CB 2.034 33.812 31.823 -0.075 0.000 1.005 217 V HN 0.840 nan 8.190 nan 0.000 0.428 218 D N 5.107 125.474 120.400 -0.054 0.000 2.391 218 D HA 0.521 5.161 4.640 0.000 0.000 0.245 218 D C -0.878 175.407 176.300 -0.025 0.000 1.069 218 D CA -0.392 53.578 54.000 -0.049 0.000 0.831 218 D CB 1.928 42.713 40.800 -0.025 0.000 1.204 218 D HN 0.443 nan 8.370 nan 0.000 0.503 219 K N 1.726 122.110 120.400 -0.027 0.000 2.483 219 K HA 0.231 4.551 4.320 0.000 0.000 0.256 219 K C -0.185 176.454 176.600 0.065 0.000 0.961 219 K CA -0.671 55.627 56.287 0.019 0.000 0.873 219 K CB 2.567 35.074 32.500 0.012 0.000 1.107 219 K HN 0.287 nan 8.250 nan 0.000 0.432 220 K N 4.696 125.153 120.400 0.096 0.000 2.349 220 K HA 0.147 4.467 4.320 0.000 0.000 0.288 220 K C 0.460 177.182 176.600 0.203 0.000 1.058 220 K CA -0.467 55.911 56.287 0.152 0.000 0.953 220 K CB 0.455 33.035 32.500 0.133 0.000 0.997 220 K HN 0.332 nan 8.250 nan 0.000 0.477 221 I N 0.000 120.737 120.570 0.278 0.000 2.984 221 I HA 0.000 4.170 4.170 0.000 0.000 0.288 221 I CA 0.000 61.489 61.300 0.316 0.000 1.566 221 I CB 0.000 38.141 38.000 0.234 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494