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 2otm_1_C DATA FIRST_RESID 3 DATA SEQUENCE NTPESRLVAA GLELPEVAAA LGNYEPYSIV GSQLXTSGQF PYLQGKLLYQ DATA SEQUENCE GQLGADYTVS EGYAACRLAT LNAIAQLKQA CGELSRIKQI YRLEGVLNVH DATA SEQUENCE QSCIEHPKAL DGASDLLLEI FGEAGRHSRX IWTNPVXPLN SLCLVYLFAE DATA SEQUENCE L 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.495 175.510 -0.025 0.000 1.280 3 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 3 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 4 T N 0.630 115.161 114.554 -0.040 0.000 2.952 4 T HA 0.528 4.879 4.350 0.000 0.000 0.286 4 T C -2.012 172.620 174.700 -0.115 0.000 1.024 4 T CA -1.573 60.493 62.100 -0.057 0.000 1.029 4 T CB 2.079 70.920 68.868 -0.045 0.000 1.094 4 T HN 0.085 nan 8.240 nan 0.000 0.515 5 P HA -0.092 nan 4.420 nan 0.000 0.216 5 P C 1.158 178.312 177.300 -0.244 0.000 1.150 5 P CA 1.095 63.978 63.100 -0.361 0.000 0.843 5 P CB 0.063 31.384 31.700 -0.631 0.000 0.787 6 E N -0.454 119.654 120.200 -0.154 0.000 2.077 6 E HA -0.157 4.194 4.350 0.000 0.000 0.193 6 E C 2.162 178.715 176.600 -0.078 0.000 0.989 6 E CA 1.857 58.198 56.400 -0.099 0.000 0.800 6 E CB -0.835 28.828 29.700 -0.062 0.000 0.746 6 E HN 0.337 nan 8.360 nan 0.000 0.452 7 S N 0.565 116.223 115.700 -0.071 0.000 2.383 7 S HA -0.127 4.343 4.470 0.000 0.000 0.227 7 S C 1.884 176.450 174.600 -0.056 0.000 1.026 7 S CA 0.760 58.929 58.200 -0.052 0.000 0.981 7 S CB -0.220 62.955 63.200 -0.041 0.000 0.818 7 S HN 0.144 nan 8.310 nan 0.000 0.472 8 R N 0.898 121.349 120.500 -0.081 0.000 2.090 8 R HA 0.186 4.526 4.340 0.000 0.000 0.228 8 R C 2.316 178.575 176.300 -0.069 0.000 1.110 8 R CA 1.082 57.137 56.100 -0.076 0.000 0.973 8 R CB -0.667 29.570 30.300 -0.104 0.000 0.869 8 R HN 0.389 nan 8.270 nan 0.000 0.440 9 L N 0.298 121.469 121.223 -0.087 0.000 2.046 9 L HA -0.191 4.149 4.340 0.000 0.000 0.208 9 L C 2.415 179.263 176.870 -0.036 0.000 1.077 9 L CA 1.120 55.923 54.840 -0.062 0.000 0.747 9 L CB -0.476 41.541 42.059 -0.070 0.000 0.896 9 L HN 0.001 nan 8.230 nan 0.000 0.432 10 V N 0.038 119.930 119.914 -0.036 0.000 2.261 10 V HA -0.322 3.798 4.120 0.000 0.000 0.246 10 V C 2.745 178.829 176.094 -0.017 0.000 1.047 10 V CA 1.908 64.195 62.300 -0.023 0.000 1.015 10 V CB -1.025 30.785 31.823 -0.022 0.000 0.642 10 V HN 0.503 nan 8.190 nan 0.000 0.446 11 A N -0.116 122.692 122.820 -0.020 0.000 1.978 11 A HA -0.093 4.227 4.320 0.000 0.000 0.220 11 A C 2.207 179.786 177.584 -0.007 0.000 1.170 11 A CA 1.983 54.012 52.037 -0.013 0.000 0.636 11 A CB -0.602 18.389 19.000 -0.015 0.000 0.810 11 A HN 0.635 nan 8.150 nan 0.000 0.448 12 A N -1.727 121.088 122.820 -0.009 0.000 2.238 12 A HA 0.417 4.737 4.320 0.000 0.000 0.208 12 A C 1.735 179.323 177.584 0.006 0.000 1.177 12 A CA 1.106 53.143 52.037 0.001 0.000 0.804 12 A CB -0.977 18.023 19.000 -0.001 0.000 0.823 12 A HN 1.892 nan 8.150 nan 0.000 0.482 13 G N -0.797 108.005 108.800 0.002 0.000 2.198 13 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 13 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 13 G C -0.082 174.823 174.900 0.009 0.000 1.025 13 G CA 0.471 45.575 45.100 0.006 0.000 0.769 13 G HN 0.473 nan 8.290 nan 0.000 0.507 14 L N 0.065 121.291 121.223 0.003 0.000 2.282 14 L HA 0.744 5.084 4.340 0.000 0.000 0.288 14 L C 0.592 177.463 176.870 0.002 0.000 1.033 14 L CA -0.213 54.631 54.840 0.007 0.000 0.807 14 L CB 1.476 43.537 42.059 0.003 0.000 1.209 14 L HN 0.363 nan 8.230 nan 0.000 0.423 15 E N 4.713 124.918 120.200 0.008 0.000 2.175 15 E HA 0.540 4.890 4.350 0.000 0.000 0.278 15 E C -0.632 175.975 176.600 0.011 0.000 0.969 15 E CA -0.695 55.708 56.400 0.006 0.000 0.796 15 E CB 1.635 31.340 29.700 0.008 0.000 1.104 15 E HN 0.589 nan 8.360 nan 0.000 0.395 16 L N 3.900 125.127 121.223 0.006 0.000 2.410 16 L HA 0.310 4.650 4.340 0.000 0.000 0.273 16 L C -1.553 175.327 176.870 0.017 0.000 1.152 16 L CA -1.478 53.369 54.840 0.012 0.000 0.855 16 L CB 0.994 43.057 42.059 0.007 0.000 1.129 16 L HN 0.616 nan 8.230 nan 0.000 0.463 17 P HA 0.164 nan 4.420 nan 0.000 0.274 17 P C -0.384 176.923 177.300 0.012 0.000 1.256 17 P CA -0.394 62.721 63.100 0.026 0.000 0.795 17 P CB 0.385 32.116 31.700 0.052 0.000 1.038 18 E N 0.442 120.639 120.200 -0.005 0.000 2.392 18 E HA 0.231 4.581 4.350 0.000 0.000 0.264 18 E C -0.075 176.510 176.600 -0.025 0.000 1.024 18 E CA -0.560 55.828 56.400 -0.020 0.000 0.903 18 E CB -0.201 29.474 29.700 -0.041 0.000 0.963 18 E HN 0.334 nan 8.360 nan 0.000 0.432 19 V N 2.065 121.971 119.914 -0.014 0.000 2.521 19 V HA 0.453 4.573 4.120 0.000 0.000 0.286 19 V C 1.032 177.102 176.094 -0.041 0.000 1.034 19 V CA 0.090 62.390 62.300 0.001 0.000 1.045 19 V CB 0.523 32.363 31.823 0.028 0.000 0.974 19 V HN 1.021 nan 8.190 nan 0.000 0.480 20 A N 5.025 127.816 122.820 -0.049 0.000 2.386 20 A HA 0.693 5.013 4.320 0.000 0.000 0.248 20 A C 0.660 178.206 177.584 -0.064 0.000 1.082 20 A CA 0.159 52.112 52.037 -0.139 0.000 0.789 20 A CB 0.326 19.212 19.000 -0.190 0.000 1.025 20 A HN 1.299 nan 8.150 nan 0.000 0.490 21 A N 1.005 123.760 122.820 -0.108 0.000 2.407 21 A HA 0.572 4.892 4.320 0.000 0.000 0.248 21 A C 0.925 178.462 177.584 -0.079 0.000 1.082 21 A CA 0.140 52.120 52.037 -0.095 0.000 0.785 21 A CB -0.318 18.614 19.000 -0.112 0.000 1.020 21 A HN 2.271 nan 8.150 nan 0.000 0.489 22 A N 1.222 123.941 122.820 -0.169 0.000 2.555 22 A HA 0.295 4.615 4.320 0.000 0.000 0.233 22 A C 0.935 178.404 177.584 -0.192 0.000 1.060 22 A CA -0.023 51.806 52.037 -0.348 0.000 0.759 22 A CB -0.161 18.280 19.000 -0.931 0.000 0.995 22 A HN 0.934 nan 8.150 nan 0.000 0.506 23 L N 1.502 122.754 121.223 0.047 0.000 2.599 23 L HA 0.193 4.533 4.340 0.000 0.000 0.230 23 L C 1.263 178.213 176.870 0.132 0.000 1.141 23 L CA 0.760 55.680 54.840 0.134 0.000 0.877 23 L CB -0.767 41.454 42.059 0.269 0.000 1.009 23 L HN 0.911 nan 8.230 nan 0.000 0.447 24 G N -1.273 107.549 108.800 0.036 0.000 2.731 24 G HA2 0.056 4.016 3.960 0.000 0.000 0.309 24 G HA3 0.056 4.016 3.960 0.000 0.000 0.309 24 G C -1.035 173.811 174.900 -0.090 0.000 1.273 24 G CA -0.479 44.693 45.100 0.121 0.000 0.798 24 G HN -0.146 nan 8.290 nan 0.000 0.509 25 N N 0.332 119.078 118.700 0.076 0.000 3.250 25 N HA 0.309 5.049 4.740 0.000 0.000 0.307 25 N C -1.062 174.493 175.510 0.075 0.000 1.355 25 N CA -0.431 52.624 53.050 0.009 0.000 1.192 25 N CB -0.737 37.770 38.487 0.034 0.000 1.478 25 N HN 0.500 nan 8.380 nan 0.000 0.543 26 Y N -1.934 118.363 120.300 -0.005 0.000 2.638 26 Y HA 0.644 5.194 4.550 0.000 0.000 0.339 26 Y C -0.314 175.567 175.900 -0.031 0.000 1.084 26 Y CA -1.299 56.794 58.100 -0.011 0.000 1.068 26 Y CB 0.749 39.214 38.460 0.009 0.000 1.294 26 Y HN -0.180 nan 8.280 nan 0.000 0.480 27 E N 2.610 122.889 120.200 0.132 0.000 2.301 27 E HA 0.202 4.552 4.350 0.000 0.000 0.275 27 E C -1.957 174.696 176.600 0.088 0.000 1.030 27 E CA -2.299 54.088 56.400 -0.022 0.000 0.852 27 E CB 1.379 31.007 29.700 -0.121 0.000 1.060 27 E HN 0.539 nan 8.360 nan 0.000 0.401 28 P HA -0.102 nan 4.420 nan 0.000 0.223 28 P C -0.250 177.164 177.300 0.190 0.000 1.151 28 P CA 1.252 64.422 63.100 0.117 0.000 0.787 28 P CB 0.045 31.806 31.700 0.103 0.000 0.788 29 Y N -2.543 117.788 120.300 0.052 0.000 2.638 29 Y HA 0.666 5.216 4.550 0.001 0.000 0.335 29 Y C -0.705 175.212 175.900 0.028 0.000 1.155 29 Y CA -1.519 56.593 58.100 0.019 0.000 1.046 29 Y CB 0.542 38.999 38.460 -0.005 0.000 1.303 29 Y HN -0.138 nan 8.280 nan 0.000 0.460 30 S N 1.265 117.077 115.700 0.186 0.000 2.661 30 S HA 0.884 5.354 4.470 0.000 0.000 0.285 30 S C -1.535 173.181 174.600 0.194 0.000 1.138 30 S CA -0.876 57.399 58.200 0.126 0.000 0.855 30 S CB 2.083 65.316 63.200 0.054 0.000 1.136 30 S HN 0.781 nan 8.310 nan 0.000 0.484 31 I N 1.115 121.777 120.570 0.153 0.000 2.534 31 I HA 0.572 4.742 4.170 0.000 0.000 0.288 31 I C -1.351 174.828 176.117 0.104 0.000 1.077 31 I CA -1.017 60.367 61.300 0.140 0.000 1.051 31 I CB 2.095 40.183 38.000 0.146 0.000 1.234 31 I HN 0.539 nan 8.210 nan 0.000 0.425 32 V N 6.619 126.596 119.914 0.105 0.000 2.483 32 V HA 0.786 4.906 4.120 0.000 0.000 0.297 32 V C 0.714 176.854 176.094 0.077 0.000 1.027 32 V CA 0.826 63.176 62.300 0.083 0.000 0.855 32 V CB 0.918 32.789 31.823 0.082 0.000 0.995 32 V HN 1.068 nan 8.190 nan 0.000 0.424 33 G N 5.812 114.647 108.800 0.059 0.000 2.665 33 G HA2 -0.369 3.591 3.960 0.000 0.000 0.326 33 G HA3 -0.369 3.591 3.960 0.000 0.000 0.326 33 G C 1.070 176.004 174.900 0.056 0.000 1.231 33 G CA 1.197 46.326 45.100 0.048 0.000 0.992 33 G HN 2.044 nan 8.290 nan 0.000 0.549 34 S N 0.159 115.891 115.700 0.053 0.000 2.597 34 S HA 0.448 4.919 4.470 0.000 0.000 0.224 34 S C 0.605 175.264 174.600 0.098 0.000 0.955 34 S CA 0.785 59.020 58.200 0.059 0.000 0.933 34 S CB 0.440 63.662 63.200 0.036 0.000 0.788 34 S HN 0.698 nan 8.310 nan 0.000 0.488 35 Q N 1.317 121.193 119.800 0.128 0.000 2.347 35 Q HA 0.621 4.961 4.340 0.000 0.000 0.262 35 Q C -0.978 175.135 176.000 0.188 0.000 0.980 35 Q CA -0.687 55.247 55.803 0.219 0.000 0.867 35 Q CB 1.886 30.780 28.738 0.260 0.000 1.242 35 Q HN 0.416 nan 8.270 nan 0.000 0.453 39 S N -0.156 115.589 115.700 0.075 0.000 2.640 39 S HA 0.690 5.160 4.470 0.000 0.000 0.262 39 S C 1.086 175.561 174.600 -0.209 0.000 1.232 39 S CA -0.199 58.061 58.200 0.100 0.000 0.988 39 S CB 0.101 63.430 63.200 0.215 0.000 1.034 39 S HN 1.201 nan 8.310 nan 0.000 0.569 40 G N 0.777 109.318 108.800 -0.432 0.000 2.365 40 G HA2 0.365 4.326 3.960 0.000 0.000 0.249 40 G HA3 0.365 4.326 3.960 0.000 0.000 0.249 40 G C -0.706 173.857 174.900 -0.561 0.000 1.288 40 G CA -0.311 44.133 45.100 -1.093 0.000 0.887 40 G HN 0.372 nan 8.290 nan 0.000 0.524 41 Q N 1.014 120.443 119.800 -0.620 0.000 2.337 41 Q HA 0.484 4.824 4.340 0.000 0.000 0.266 41 Q C -1.019 174.782 176.000 -0.331 0.000 1.023 41 Q CA -0.430 55.224 55.803 -0.248 0.000 0.829 41 Q CB 2.357 31.012 28.738 -0.138 0.000 1.306 41 Q HN 0.473 nan 8.270 nan 0.000 0.449 42 F N 2.120 122.035 119.950 -0.059 0.000 2.541 42 F HA 0.409 4.936 4.527 0.000 0.000 0.331 42 F C -1.709 173.993 175.800 -0.164 0.000 1.057 42 F CA -2.410 55.480 58.000 -0.184 0.000 0.975 42 F CB 1.149 39.884 39.000 -0.442 0.000 1.246 42 F HN 0.288 nan 8.300 nan 0.000 0.484 43 P HA 0.056 nan 4.420 nan 0.000 0.244 43 P C -1.342 175.980 177.300 0.036 0.000 1.769 43 P CA 0.246 63.374 63.100 0.045 0.000 1.102 43 P CB -0.676 31.072 31.700 0.080 0.000 1.937 44 Y N 2.053 122.432 120.300 0.132 0.000 2.310 44 Y HA 0.460 5.010 4.550 0.000 0.000 0.326 44 Y C 0.566 176.503 175.900 0.061 0.000 1.151 44 Y CA -0.647 57.500 58.100 0.079 0.000 1.195 44 Y CB 1.483 39.976 38.460 0.055 0.000 1.210 44 Y HN 0.134 nan 8.280 nan 0.000 0.483 45 L N 3.865 125.223 121.223 0.224 0.000 2.439 45 L HA 0.390 4.730 4.340 0.000 0.000 0.270 45 L C -0.654 176.272 176.870 0.093 0.000 0.972 45 L CA -0.632 54.285 54.840 0.128 0.000 0.836 45 L CB 1.527 43.640 42.059 0.090 0.000 1.255 45 L HN 0.669 nan 8.230 nan 0.000 0.404 46 Q N 4.060 123.895 119.800 0.058 0.000 2.453 46 Q HA -0.222 4.118 4.340 0.000 0.000 0.294 46 Q C 1.053 177.061 176.000 0.013 0.000 1.295 46 Q CA 1.247 57.065 55.803 0.025 0.000 0.853 46 Q CB -1.740 27.010 28.738 0.021 0.000 1.193 46 Q HN 1.376 nan 8.270 nan 0.000 0.461 47 G N -1.551 107.248 108.800 -0.002 0.000 2.189 47 G HA2 -0.376 3.585 3.960 0.000 0.000 0.267 47 G HA3 -0.376 3.585 3.960 0.000 0.000 0.267 47 G C -0.029 174.905 174.900 0.057 0.000 0.975 47 G CA 0.866 45.921 45.100 -0.076 0.000 0.644 47 G HN 0.458 nan 8.290 nan 0.000 0.537 48 K N -0.292 120.208 120.400 0.166 0.000 2.206 48 K HA 0.697 5.017 4.320 0.000 0.000 0.264 48 K C 0.052 176.803 176.600 0.253 0.000 0.967 48 K CA -0.742 55.654 56.287 0.182 0.000 0.844 48 K CB 1.281 33.825 32.500 0.074 0.000 1.099 48 K HN 0.990 nan 8.250 nan 0.000 0.441 49 L N 5.667 126.987 121.223 0.162 0.000 2.485 49 L HA 0.270 4.610 4.340 0.000 0.000 0.279 49 L C 0.679 177.516 176.870 -0.054 0.000 1.124 49 L CA 0.244 55.022 54.840 -0.103 0.000 0.888 49 L CB 0.229 42.156 42.059 -0.221 0.000 1.217 49 L HN 0.811 nan 8.230 nan 0.000 0.464 50 L N 5.911 127.094 121.223 -0.066 0.000 2.313 50 L HA 0.101 4.441 4.340 0.000 0.000 0.214 50 L C -0.313 176.272 176.870 -0.475 0.000 1.119 50 L CA 0.963 55.654 54.840 -0.247 0.000 0.809 50 L CB -0.496 41.370 42.059 -0.321 0.000 0.933 50 L HN 0.550 nan 8.230 nan 0.000 0.449 51 Y N -0.551 119.681 120.300 -0.112 0.000 2.332 51 Y HA 0.550 5.100 4.550 0.000 0.000 0.326 51 Y C -0.291 175.578 175.900 -0.051 0.000 0.978 51 Y CA -0.820 57.134 58.100 -0.243 0.000 1.205 51 Y CB 0.931 39.084 38.460 -0.513 0.000 1.131 51 Y HN -0.026 nan 8.280 nan 0.000 0.462 52 Q N 2.645 122.610 119.800 0.276 0.000 2.347 52 Q HA 0.697 5.037 4.340 0.000 0.000 0.265 52 Q C -0.026 176.196 176.000 0.370 0.000 1.024 52 Q CA -0.614 55.338 55.803 0.249 0.000 0.731 52 Q CB 2.272 31.096 28.738 0.143 0.000 1.245 52 Q HN 0.967 nan 8.270 nan 0.000 0.472 53 G N 1.637 110.645 108.800 0.346 0.000 2.373 53 G HA2 -0.008 3.953 3.960 0.000 0.000 0.250 53 G HA3 -0.008 3.953 3.960 0.000 0.000 0.250 53 G C -1.910 173.162 174.900 0.287 0.000 1.304 53 G CA -0.756 44.515 45.100 0.285 0.000 0.948 53 G HN 0.407 nan 8.290 nan 0.000 0.474 54 Q N -0.428 119.519 119.800 0.244 0.000 2.347 54 Q HA 0.644 4.984 4.340 0.000 0.000 0.271 54 Q C -1.123 175.007 176.000 0.217 0.000 1.064 54 Q CA -0.887 55.035 55.803 0.197 0.000 0.800 54 Q CB 2.269 31.091 28.738 0.140 0.000 1.304 54 Q HN 0.712 nan 8.270 nan 0.000 0.438 55 L N 3.758 125.100 121.223 0.199 0.000 2.499 55 L HA 0.286 4.626 4.340 0.000 0.000 0.273 55 L C 1.104 178.063 176.870 0.149 0.000 1.195 55 L CA 2.421 57.372 54.840 0.185 0.000 0.882 55 L CB 0.493 42.638 42.059 0.142 0.000 1.133 55 L HN 0.972 nan 8.230 nan 0.000 0.483 56 G N 2.623 111.492 108.800 0.116 0.000 2.258 56 G HA2 -0.300 3.660 3.960 0.000 0.000 0.233 56 G HA3 -0.300 3.660 3.960 0.000 0.000 0.233 56 G C 0.715 175.582 174.900 -0.055 0.000 1.006 56 G CA 0.430 45.568 45.100 0.063 0.000 0.620 56 G HN 1.162 nan 8.290 nan 0.000 0.511 57 A N -0.351 122.432 122.820 -0.063 0.000 1.969 57 A HA 0.451 4.771 4.320 0.000 0.000 0.205 57 A C 1.753 179.253 177.584 -0.139 0.000 1.364 57 A CA 1.798 53.735 52.037 -0.166 0.000 0.756 57 A CB 0.106 19.019 19.000 -0.145 0.000 0.988 57 A HN 0.260 nan 8.150 nan 0.000 0.490 58 D N -2.062 118.249 120.400 -0.149 0.000 2.379 58 D HA 0.175 4.815 4.640 0.000 0.000 0.218 58 D C -0.680 175.261 176.300 -0.597 0.000 1.006 58 D CA 0.754 54.523 54.000 -0.386 0.000 0.893 58 D CB 0.354 40.860 40.800 -0.490 0.000 1.019 58 D HN 0.402 nan 8.370 nan 0.000 0.503 59 Y N 0.656 120.994 120.300 0.063 0.000 2.462 59 Y HA 0.246 4.796 4.550 0.000 0.000 0.346 59 Y C 0.795 176.735 175.900 0.068 0.000 0.976 59 Y CA -1.265 56.889 58.100 0.090 0.000 1.044 59 Y CB 1.523 40.064 38.460 0.134 0.000 1.230 59 Y HN -0.278 nan 8.280 nan 0.000 0.455 60 T N -2.262 112.430 114.554 0.229 0.000 2.754 60 T HA 0.237 4.587 4.350 0.000 0.000 0.286 60 T C 1.154 175.942 174.700 0.147 0.000 0.997 60 T CA -0.608 61.579 62.100 0.144 0.000 0.982 60 T CB 0.794 69.727 68.868 0.109 0.000 1.027 60 T HN 0.390 nan 8.240 nan 0.000 0.529 61 V N 1.598 121.576 119.914 0.108 0.000 2.343 61 V HA -0.181 3.939 4.120 0.000 0.000 0.247 61 V C 3.145 179.303 176.094 0.107 0.000 1.051 61 V CA 2.369 64.732 62.300 0.104 0.000 1.036 61 V CB -1.355 30.518 31.823 0.083 0.000 0.654 61 V HN 1.105 nan 8.190 nan 0.000 0.451 62 S N -0.036 115.713 115.700 0.081 0.000 2.382 62 S HA -0.236 4.234 4.470 0.000 0.000 0.228 62 S C 1.784 176.455 174.600 0.119 0.000 1.027 62 S CA 1.606 59.844 58.200 0.064 0.000 0.991 62 S CB -0.447 62.763 63.200 0.017 0.000 0.823 62 S HN 0.721 nan 8.310 nan 0.000 0.469 63 E N 1.473 121.756 120.200 0.139 0.000 2.072 63 E HA -0.000 4.350 4.350 0.000 0.000 0.191 63 E C 2.386 178.946 176.600 -0.068 0.000 0.985 63 E CA 0.789 57.278 56.400 0.149 0.000 0.801 63 E CB -0.720 29.180 29.700 0.334 0.000 0.750 63 E HN 0.696 nan 8.360 nan 0.000 0.452 64 G N 0.691 109.481 108.800 -0.017 0.000 2.440 64 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 64 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 64 G C 1.397 176.234 174.900 -0.105 0.000 1.154 64 G CA 1.006 46.042 45.100 -0.107 0.000 0.767 64 G HN 0.274 nan 8.290 nan 0.000 0.552 65 Y N 2.006 122.243 120.300 -0.106 0.000 2.128 65 Y HA -0.076 4.474 4.550 0.001 0.000 0.284 65 Y C 2.953 178.778 175.900 -0.125 0.000 1.154 65 Y CA 1.661 59.711 58.100 -0.084 0.000 1.149 65 Y CB -0.446 37.993 38.460 -0.034 0.000 0.976 65 Y HN 0.254 nan 8.280 nan 0.000 0.505 66 A N 0.344 123.229 122.820 0.107 0.000 1.940 66 A HA -0.150 4.170 4.320 0.000 0.000 0.219 66 A C 2.411 179.829 177.584 -0.276 0.000 1.176 66 A CA 2.012 54.052 52.037 0.005 0.000 0.631 66 A CB -1.499 17.565 19.000 0.107 0.000 0.814 66 A HN 0.624 nan 8.150 nan 0.000 0.446 67 A N -1.106 121.310 122.820 -0.673 0.000 1.898 67 A HA -0.145 4.175 4.320 0.000 0.000 0.216 67 A C 2.294 179.634 177.584 -0.406 0.000 1.181 67 A CA 1.634 53.123 52.037 -0.912 0.000 0.620 67 A CB -1.216 17.040 19.000 -1.241 0.000 0.819 67 A HN 0.599 nan 8.150 nan 0.000 0.442 68 C N -1.236 117.866 119.300 -0.331 0.000 2.435 68 C HA -0.010 4.450 4.460 0.000 0.000 0.279 68 C C 2.766 177.616 174.990 -0.234 0.000 1.321 68 C CA 1.011 59.880 59.018 -0.248 0.000 1.752 68 C CB -1.290 26.309 27.740 -0.235 0.000 1.959 68 C HN 0.697 nan 8.230 nan 0.000 0.500 69 R N 0.556 120.890 120.500 -0.277 0.000 2.073 69 R HA -0.158 4.182 4.340 0.000 0.000 0.234 69 R C 2.126 178.369 176.300 -0.095 0.000 1.134 69 R CA 1.573 57.555 56.100 -0.197 0.000 0.952 69 R CB -0.486 29.706 30.300 -0.179 0.000 0.850 69 R HN 0.433 nan 8.270 nan 0.000 0.433 70 L N 0.713 121.893 121.223 -0.071 0.000 2.056 70 L HA -0.016 4.324 4.340 0.000 0.000 0.207 70 L C 2.266 179.137 176.870 0.001 0.000 1.078 70 L CA 2.102 56.944 54.840 0.003 0.000 0.749 70 L CB -0.715 41.388 42.059 0.073 0.000 0.901 70 L HN 0.254 nan 8.230 nan 0.000 0.433 71 A N -1.593 121.199 122.820 -0.047 0.000 1.940 71 A HA -0.206 4.114 4.320 0.000 0.000 0.219 71 A C 2.245 179.798 177.584 -0.052 0.000 1.176 71 A CA 2.302 54.309 52.037 -0.049 0.000 0.631 71 A CB -1.160 17.771 19.000 -0.116 0.000 0.814 71 A HN 0.520 nan 8.150 nan 0.000 0.446 72 T N -0.087 114.426 114.554 -0.069 0.000 2.821 72 T HA -0.087 4.263 4.350 0.000 0.000 0.267 72 T C 1.796 176.489 174.700 -0.012 0.000 1.046 72 T CA 1.304 63.369 62.100 -0.058 0.000 1.139 72 T CB -0.315 68.507 68.868 -0.078 0.000 0.871 72 T HN 0.281 nan 8.240 nan 0.000 0.454 73 L N 2.154 123.377 121.223 0.001 0.000 2.042 73 L HA -0.070 4.270 4.340 0.000 0.000 0.210 73 L C 2.075 178.968 176.870 0.038 0.000 1.076 73 L CA 1.648 56.503 54.840 0.025 0.000 0.749 73 L CB -0.812 41.264 42.059 0.028 0.000 0.893 73 L HN 0.212 nan 8.230 nan 0.000 0.432 74 N N -0.411 118.317 118.700 0.048 0.000 2.120 74 N HA -0.182 4.558 4.740 0.000 0.000 0.188 74 N C 1.750 177.285 175.510 0.042 0.000 1.024 74 N CA 1.544 54.637 53.050 0.071 0.000 0.852 74 N CB -0.140 38.425 38.487 0.130 0.000 1.003 74 N HN 0.511 nan 8.380 nan 0.000 0.424 75 A N 1.407 124.231 122.820 0.007 0.000 1.933 75 A HA -0.075 4.246 4.320 0.000 0.000 0.218 75 A C 2.242 179.824 177.584 -0.003 0.000 1.175 75 A CA 0.888 52.911 52.037 -0.023 0.000 0.628 75 A CB -0.549 18.409 19.000 -0.070 0.000 0.814 75 A HN 0.193 nan 8.150 nan 0.000 0.444 76 I N -0.286 120.303 120.570 0.032 0.000 2.315 76 I HA -0.246 3.925 4.170 0.000 0.000 0.248 76 I C 2.932 179.082 176.117 0.054 0.000 1.117 76 I CA 0.885 62.236 61.300 0.085 0.000 1.404 76 I CB -0.309 37.780 38.000 0.149 0.000 1.071 76 I HN 0.347 nan 8.210 nan 0.000 0.419 77 A N 0.236 123.077 122.820 0.037 0.000 1.908 77 A HA -0.309 4.011 4.320 0.000 0.000 0.218 77 A C 2.253 179.845 177.584 0.013 0.000 1.181 77 A CA 2.069 54.121 52.037 0.025 0.000 0.627 77 A CB -0.612 18.405 19.000 0.030 0.000 0.818 77 A HN 0.404 nan 8.150 nan 0.000 0.445 78 Q N -0.136 119.673 119.800 0.014 0.000 2.079 78 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 78 Q C 1.869 177.822 176.000 -0.079 0.000 0.974 78 Q CA 1.571 57.378 55.803 0.008 0.000 0.840 78 Q CB -0.459 28.301 28.738 0.036 0.000 0.898 78 Q HN 0.673 nan 8.270 nan 0.000 0.430 79 L N 0.050 121.228 121.223 -0.076 0.000 2.083 79 L HA -0.165 4.175 4.340 0.000 0.000 0.209 79 L C 2.482 179.291 176.870 -0.102 0.000 1.083 79 L CA 1.549 56.316 54.840 -0.120 0.000 0.752 79 L CB -0.480 41.543 42.059 -0.059 0.000 0.899 79 L HN 0.218 nan 8.230 nan 0.000 0.433 80 K N 0.257 120.637 120.400 -0.034 0.000 2.057 80 K HA -0.262 4.058 4.320 0.000 0.000 0.207 80 K C 2.218 178.787 176.600 -0.053 0.000 1.049 80 K CA 1.491 57.765 56.287 -0.022 0.000 0.931 80 K CB -0.050 32.451 32.500 0.001 0.000 0.714 80 K HN 0.239 nan 8.250 nan 0.000 0.440 81 Q N -0.079 119.687 119.800 -0.058 0.000 2.096 81 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 81 Q C 1.805 177.739 176.000 -0.109 0.000 0.982 81 Q CA 1.776 57.553 55.803 -0.044 0.000 0.850 81 Q CB -0.199 28.545 28.738 0.009 0.000 0.901 81 Q HN 0.434 nan 8.270 nan 0.000 0.422 82 A N -0.051 122.575 122.820 -0.322 0.000 1.929 82 A HA -0.133 4.187 4.320 0.000 0.000 0.216 82 A C 2.143 179.580 177.584 -0.245 0.000 1.176 82 A CA 1.281 52.977 52.037 -0.569 0.000 0.628 82 A CB -0.483 17.744 19.000 -1.289 0.000 0.816 82 A HN 0.763 nan 8.150 nan 0.000 0.444 83 C N -4.333 114.874 119.300 -0.156 0.000 3.336 83 C HA 0.621 5.081 4.460 0.000 0.000 0.291 83 C C 1.904 176.876 174.990 -0.030 0.000 1.363 83 C CA 0.087 59.061 59.018 -0.072 0.000 1.737 83 C CB -0.083 27.624 27.740 -0.055 0.000 2.274 83 C HN 1.512 nan 8.230 nan 0.000 0.663 84 G N 1.291 110.074 108.800 -0.029 0.000 4.526 84 G HA2 -0.179 3.782 3.960 0.000 0.000 0.217 84 G HA3 -0.179 3.782 3.960 0.000 0.000 0.217 84 G C -0.307 174.591 174.900 -0.003 0.000 1.428 84 G CA 0.630 45.724 45.100 -0.009 0.000 0.928 84 G HN 0.567 nan 8.290 nan 0.000 0.639 85 E N 0.859 121.062 120.200 0.005 0.000 2.176 85 E HA 0.607 4.957 4.350 0.000 0.000 0.267 85 E C 1.229 177.847 176.600 0.030 0.000 0.893 85 E CA -0.639 55.768 56.400 0.011 0.000 0.761 85 E CB 1.594 31.301 29.700 0.012 0.000 1.133 85 E HN 0.362 nan 8.360 nan 0.000 0.409 86 L N 1.207 122.454 121.223 0.040 0.000 2.362 86 L HA -0.170 4.170 4.340 0.000 0.000 0.219 86 L C 2.004 178.954 176.870 0.134 0.000 1.134 86 L CA 1.058 55.964 54.840 0.110 0.000 0.807 86 L CB -0.343 41.776 42.059 0.099 0.000 0.927 86 L HN 0.406 nan 8.230 nan 0.000 0.447 87 S N -0.308 115.433 115.700 0.067 0.000 2.442 87 S HA -0.187 4.284 4.470 0.000 0.000 0.236 87 S C 1.931 176.575 174.600 0.073 0.000 1.007 87 S CA 0.689 58.929 58.200 0.068 0.000 0.965 87 S CB -0.373 62.847 63.200 0.033 0.000 0.773 87 S HN 0.430 nan 8.310 nan 0.000 0.504 88 R N 0.494 121.032 120.500 0.063 0.000 2.237 88 R HA 0.258 4.598 4.340 0.000 0.000 0.219 88 R C 0.172 176.509 176.300 0.061 0.000 1.080 88 R CA 0.441 56.572 56.100 0.051 0.000 0.995 88 R CB -0.386 29.934 30.300 0.034 0.000 0.875 88 R HN 0.456 nan 8.270 nan 0.000 0.462 89 I N 1.808 122.431 120.570 0.088 0.000 2.452 89 I HA -0.058 4.112 4.170 0.000 0.000 0.287 89 I C 1.147 177.312 176.117 0.080 0.000 1.079 89 I CA 0.243 61.587 61.300 0.074 0.000 1.387 89 I CB 1.139 39.175 38.000 0.060 0.000 1.404 89 I HN 0.062 nan 8.210 nan 0.000 0.522 90 K N 5.316 125.753 120.400 0.063 0.000 2.062 90 K HA -0.085 4.236 4.320 0.000 0.000 0.205 90 K C 0.078 176.718 176.600 0.067 0.000 1.051 90 K CA 1.094 57.419 56.287 0.064 0.000 0.941 90 K CB 0.073 32.604 32.500 0.053 0.000 0.719 90 K HN 0.697 nan 8.250 nan 0.000 0.440 91 Q N -0.266 119.571 119.800 0.062 0.000 2.479 91 Q HA 0.298 4.638 4.340 0.000 0.000 0.276 91 Q C -1.208 174.794 176.000 0.002 0.000 0.989 91 Q CA -0.674 55.160 55.803 0.051 0.000 0.864 91 Q CB 1.077 29.877 28.738 0.102 0.000 1.444 91 Q HN -0.142 nan 8.270 nan 0.000 0.388 92 I N 4.045 124.538 120.570 -0.129 0.000 2.256 92 I HA 0.072 4.242 4.170 0.000 0.000 0.294 92 I C 0.158 176.254 176.117 -0.036 0.000 1.127 92 I CA -0.285 60.889 61.300 -0.210 0.000 1.247 92 I CB -0.957 36.795 38.000 -0.414 0.000 1.460 92 I HN 0.804 nan 8.210 nan 0.000 0.511 93 Y N 4.349 124.656 120.300 0.012 0.000 2.517 93 Y HA 0.367 4.917 4.550 0.000 0.000 0.281 93 Y C 0.878 176.810 175.900 0.053 0.000 1.125 93 Y CA -0.463 57.658 58.100 0.035 0.000 1.283 93 Y CB 0.034 38.501 38.460 0.012 0.000 1.042 93 Y HN 0.435 nan 8.280 nan 0.000 0.547 94 R N 0.979 121.336 120.500 -0.238 0.000 2.584 94 R HA 0.532 4.872 4.340 0.000 0.000 0.276 94 R C -2.487 173.794 176.300 -0.032 0.000 1.046 94 R CA -0.936 55.080 56.100 -0.140 0.000 0.906 94 R CB 1.569 31.624 30.300 -0.409 0.000 1.215 94 R HN 0.281 nan 8.270 nan 0.000 0.449 95 L N 2.198 123.415 121.223 -0.010 0.000 2.341 95 L HA 0.635 4.975 4.340 0.000 0.000 0.278 95 L C -1.225 175.688 176.870 0.071 0.000 1.005 95 L CA 0.076 54.910 54.840 -0.010 0.000 0.818 95 L CB 1.957 43.893 42.059 -0.205 0.000 1.259 95 L HN 0.754 nan 8.230 nan 0.000 0.418 96 E N 3.703 124.027 120.200 0.207 0.000 2.224 96 E HA 0.691 5.041 4.350 0.000 0.000 0.265 96 E C -0.834 175.969 176.600 0.340 0.000 0.878 96 E CA -0.808 55.723 56.400 0.218 0.000 0.759 96 E CB 2.005 31.941 29.700 0.393 0.000 1.164 96 E HN 0.866 nan 8.360 nan 0.000 0.414 97 G N 1.135 110.073 108.800 0.230 0.000 2.591 97 G HA2 0.563 4.524 3.960 0.000 0.000 0.306 97 G HA3 0.563 4.524 3.960 0.000 0.000 0.306 97 G C -1.026 174.087 174.900 0.355 0.000 1.334 97 G CA -0.456 44.793 45.100 0.249 0.000 0.981 97 G HN 0.281 nan 8.290 nan 0.000 0.491 98 V N 1.674 121.775 119.914 0.311 0.000 2.540 98 V HA 0.641 4.761 4.120 0.000 0.000 0.302 98 V C -0.471 175.706 176.094 0.138 0.000 1.035 98 V CA -0.627 61.846 62.300 0.288 0.000 0.873 98 V CB 1.400 33.358 31.823 0.226 0.000 0.992 98 V HN 0.621 nan 8.190 nan 0.000 0.428 99 L N 3.207 124.506 121.223 0.127 0.000 2.354 99 L HA 0.596 4.936 4.340 0.000 0.000 0.264 99 L C -0.206 176.695 176.870 0.051 0.000 1.008 99 L CA -0.477 54.406 54.840 0.071 0.000 0.819 99 L CB 2.097 44.203 42.059 0.079 0.000 1.339 99 L HN 0.586 nan 8.230 nan 0.000 0.420 100 N N 1.258 119.990 118.700 0.052 0.000 2.426 100 N HA 0.528 5.268 4.740 0.000 0.000 0.257 100 N C -1.551 173.991 175.510 0.053 0.000 1.002 100 N CA -0.156 52.925 53.050 0.052 0.000 0.942 100 N CB 1.159 39.692 38.487 0.077 0.000 1.112 100 N HN 0.311 nan 8.380 nan 0.000 0.499 101 V N 3.832 123.753 119.914 0.011 0.000 2.638 101 V HA 0.228 4.348 4.120 0.000 0.000 0.306 101 V C 0.103 176.216 176.094 0.031 0.000 1.052 101 V CA -1.006 61.296 62.300 0.003 0.000 0.885 101 V CB 1.388 33.119 31.823 -0.153 0.000 0.999 101 V HN 0.703 nan 8.190 nan 0.000 0.424 102 H N 3.006 122.076 119.070 0.000 0.000 2.707 102 H HA 0.043 4.599 4.556 0.000 0.000 0.359 102 H C 1.331 176.657 175.328 -0.003 0.000 1.113 102 H CA 0.804 56.854 56.048 0.004 0.000 1.422 102 H CB 1.953 31.725 29.762 0.017 0.000 1.443 102 H HN 0.798 nan 8.280 nan 0.000 0.591 103 Q N 1.646 121.129 119.800 -0.527 0.000 2.234 103 Q HA -0.165 4.176 4.340 0.000 0.000 0.206 103 Q C 1.971 177.935 176.000 -0.061 0.000 0.980 103 Q CA 1.381 57.027 55.803 -0.262 0.000 0.869 103 Q CB -1.179 27.382 28.738 -0.295 0.000 0.912 103 Q HN 0.755 nan 8.270 nan 0.000 0.436 104 S N -1.464 114.308 115.700 0.120 0.000 2.555 104 S HA 0.094 4.564 4.470 0.000 0.000 0.230 104 S C 0.785 175.474 174.600 0.149 0.000 0.978 104 S CA 0.135 58.455 58.200 0.200 0.000 0.934 104 S CB -0.672 62.719 63.200 0.318 0.000 0.766 104 S HN 0.716 nan 8.310 nan 0.000 0.533 105 C N 2.032 121.416 119.300 0.141 0.000 2.340 105 C HA 0.736 5.196 4.460 0.000 0.000 0.323 105 C C 0.601 175.671 174.990 0.133 0.000 1.260 105 C CA -1.263 57.832 59.018 0.127 0.000 1.464 105 C CB 0.180 28.003 27.740 0.140 0.000 2.156 105 C HN 0.663 nan 8.230 nan 0.000 0.476 106 I N 1.973 122.636 120.570 0.155 0.000 3.856 106 I HA 0.450 4.620 4.170 0.000 0.000 0.330 106 I C 0.686 176.938 176.117 0.225 0.000 1.546 106 I CA 0.186 61.632 61.300 0.243 0.000 1.132 106 I CB -0.052 38.041 38.000 0.154 0.000 1.157 106 I HN 0.422 nan 8.210 nan 0.000 0.440 107 E N 1.985 122.298 120.200 0.189 0.000 2.403 107 E HA -0.010 4.340 4.350 0.000 0.000 0.188 107 E C 1.446 178.115 176.600 0.115 0.000 1.056 107 E CA 0.085 56.547 56.400 0.103 0.000 0.892 107 E CB -0.406 29.346 29.700 0.087 0.000 1.049 107 E HN 0.689 nan 8.360 nan 0.000 0.465 108 H N -1.022 118.072 119.070 0.040 0.000 2.456 108 H HA 0.031 4.587 4.556 0.000 0.000 0.296 108 H C -1.134 174.209 175.328 0.025 0.000 1.079 108 H CA 0.348 56.419 56.048 0.037 0.000 1.322 108 H CB -1.612 28.172 29.762 0.038 0.000 1.388 108 H HN 0.112 nan 8.280 nan 0.000 0.538 109 P HA -0.083 nan 4.420 nan 0.000 0.218 109 P C 1.611 178.888 177.300 -0.038 0.000 1.149 109 P CA 1.520 64.513 63.100 -0.178 0.000 0.817 109 P CB 0.030 31.601 31.700 -0.214 0.000 0.785 110 K N -0.354 120.050 120.400 0.006 0.000 2.057 110 K HA -0.044 4.276 4.320 0.000 0.000 0.206 110 K C 2.134 178.827 176.600 0.155 0.000 1.050 110 K CA 1.474 57.810 56.287 0.082 0.000 0.935 110 K CB -0.717 31.827 32.500 0.073 0.000 0.715 110 K HN 0.060 nan 8.250 nan 0.000 0.439 111 A N 1.673 124.564 122.820 0.117 0.000 1.877 111 A HA -0.163 4.158 4.320 0.000 0.000 0.216 111 A C 2.085 179.667 177.584 -0.003 0.000 1.186 111 A CA 1.198 53.295 52.037 0.100 0.000 0.620 111 A CB -0.524 18.524 19.000 0.079 0.000 0.822 111 A HN 0.208 nan 8.150 nan 0.000 0.443 112 L N 0.004 121.224 121.223 -0.005 0.000 2.362 112 L HA -0.092 4.248 4.340 0.000 0.000 0.219 112 L C 1.122 177.944 176.870 -0.080 0.000 1.134 112 L CA 1.772 56.581 54.840 -0.051 0.000 0.807 112 L CB -0.647 41.398 42.059 -0.023 0.000 0.927 112 L HN 0.291 nan 8.230 nan 0.000 0.447 113 D N -0.464 119.920 120.400 -0.027 0.000 2.265 113 D HA -0.126 4.514 4.640 0.000 0.000 0.208 113 D C 2.127 178.269 176.300 -0.265 0.000 0.977 113 D CA 1.100 55.100 54.000 0.001 0.000 0.871 113 D CB -0.235 40.667 40.800 0.171 0.000 0.925 113 D HN 0.483 nan 8.370 nan 0.000 0.485 114 G N 0.750 109.093 108.800 -0.761 0.000 2.442 114 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 114 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 114 G C 1.679 176.246 174.900 -0.555 0.000 1.141 114 G CA 1.173 45.457 45.100 -1.359 0.000 0.763 114 G HN 0.407 nan 8.290 nan 0.000 0.554 115 A N 0.646 123.275 122.820 -0.318 0.000 1.854 115 A HA 0.101 4.421 4.320 0.000 0.000 0.214 115 A C 2.712 180.222 177.584 -0.122 0.000 1.192 115 A CA 2.081 54.005 52.037 -0.188 0.000 0.611 115 A CB -0.718 18.191 19.000 -0.151 0.000 0.832 115 A HN 0.289 nan 8.150 nan 0.000 0.442 116 S N 0.435 116.108 115.700 -0.044 0.000 2.359 116 S HA -0.181 4.289 4.470 0.000 0.000 0.224 116 S C 1.646 176.336 174.600 0.151 0.000 1.035 116 S CA 1.624 59.917 58.200 0.155 0.000 1.018 116 S CB -0.496 62.873 63.200 0.282 0.000 0.876 116 S HN 0.586 nan 8.310 nan 0.000 0.448 117 D N 0.963 121.401 120.400 0.064 0.000 2.144 117 D HA -0.047 4.594 4.640 0.000 0.000 0.199 117 D C 1.859 178.205 176.300 0.077 0.000 0.984 117 D CA 0.517 54.573 54.000 0.093 0.000 0.834 117 D CB -0.415 40.474 40.800 0.148 0.000 0.955 117 D HN 0.216 nan 8.370 nan 0.000 0.465 118 L N 0.489 121.725 121.223 0.022 0.000 2.093 118 L HA -0.066 4.274 4.340 0.000 0.000 0.208 118 L C 2.120 179.050 176.870 0.100 0.000 1.085 118 L CA 1.213 56.076 54.840 0.038 0.000 0.755 118 L CB -0.410 41.646 42.059 -0.006 0.000 0.904 118 L HN 0.012 nan 8.230 nan 0.000 0.435 119 L N -1.244 120.045 121.223 0.110 0.000 2.012 119 L HA -0.268 4.072 4.340 0.000 0.000 0.210 119 L C 2.498 179.534 176.870 0.276 0.000 1.073 119 L CA 1.515 56.478 54.840 0.205 0.000 0.748 119 L CB -0.626 41.439 42.059 0.009 0.000 0.891 119 L HN 0.310 nan 8.230 nan 0.000 0.431 120 L N -0.602 120.743 121.223 0.205 0.000 2.056 120 L HA -0.196 4.144 4.340 0.000 0.000 0.207 120 L C 2.635 179.580 176.870 0.125 0.000 1.078 120 L CA 1.163 56.105 54.840 0.169 0.000 0.749 120 L CB -0.488 41.648 42.059 0.130 0.000 0.901 120 L HN 0.315 nan 8.230 nan 0.000 0.433 121 E N 0.491 120.750 120.200 0.098 0.000 2.077 121 E HA -0.236 4.114 4.350 0.000 0.000 0.193 121 E C 2.114 178.723 176.600 0.014 0.000 0.989 121 E CA 1.303 57.736 56.400 0.054 0.000 0.800 121 E CB 0.221 29.950 29.700 0.048 0.000 0.746 121 E HN 0.340 nan 8.360 nan 0.000 0.452 122 I N -0.401 120.171 120.570 0.003 0.000 2.731 122 I HA -0.068 4.102 4.170 0.000 0.000 0.260 122 I C 1.453 177.362 176.117 -0.346 0.000 1.138 122 I CA 0.872 62.059 61.300 -0.189 0.000 1.461 122 I CB -0.673 37.171 38.000 -0.261 0.000 1.128 122 I HN 0.112 nan 8.210 nan 0.000 0.438 123 F N 0.707 120.668 119.950 0.019 0.000 2.695 123 F HA 0.425 4.952 4.527 0.000 0.000 0.303 123 F C 1.803 177.621 175.800 0.030 0.000 1.091 123 F CA 0.434 58.449 58.000 0.024 0.000 1.300 123 F CB -0.288 38.728 39.000 0.027 0.000 1.071 123 F HN 0.180 nan 8.300 nan 0.000 0.578 124 G N 0.827 109.725 108.800 0.164 0.000 2.574 124 G HA2 -0.348 3.613 3.960 0.000 0.000 0.286 124 G HA3 -0.348 3.613 3.960 0.000 0.000 0.286 124 G C 1.111 176.085 174.900 0.124 0.000 1.212 124 G CA 0.522 45.689 45.100 0.111 0.000 0.979 124 G HN 0.189 nan 8.290 nan 0.000 0.557 125 E N 0.626 120.881 120.200 0.093 0.000 2.204 125 E HA -0.003 4.347 4.350 0.000 0.000 0.195 125 E C 2.869 179.527 176.600 0.096 0.000 0.990 125 E CA 1.591 58.038 56.400 0.078 0.000 0.821 125 E CB -0.681 29.052 29.700 0.055 0.000 0.750 125 E HN 0.921 nan 8.360 nan 0.000 0.477 126 A N 0.651 123.549 122.820 0.129 0.000 2.172 126 A HA -0.002 4.318 4.320 0.000 0.000 0.216 126 A C 2.141 179.795 177.584 0.116 0.000 1.154 126 A CA 1.374 53.491 52.037 0.133 0.000 0.701 126 A CB -0.414 18.697 19.000 0.185 0.000 0.789 126 A HN 0.259 nan 8.150 nan 0.000 0.465 127 G N -0.947 107.957 108.800 0.174 0.000 3.088 127 G HA2 0.199 4.159 3.960 0.000 0.000 0.217 127 G HA3 0.199 4.159 3.960 0.000 0.000 0.217 127 G C 0.607 175.647 174.900 0.232 0.000 1.159 127 G CA -0.552 44.649 45.100 0.168 0.000 0.760 127 G HN 0.448 nan 8.290 nan 0.000 0.550 128 R N 1.913 122.499 120.500 0.142 0.000 2.370 128 R HA 0.317 4.657 4.340 0.000 0.000 0.309 128 R C -0.209 176.141 176.300 0.083 0.000 1.059 128 R CA 0.002 56.137 56.100 0.059 0.000 0.981 128 R CB 0.212 30.519 30.300 0.012 0.000 0.972 128 R HN 0.547 nan 8.270 nan 0.000 0.437 129 H N -0.743 118.328 119.070 0.003 0.000 2.961 129 H HA 0.314 4.870 4.556 0.000 0.000 0.371 129 H C -0.831 174.489 175.328 -0.013 0.000 1.190 129 H CA -1.076 54.970 56.048 -0.003 0.000 1.138 129 H CB 1.278 31.021 29.762 -0.031 0.000 1.816 129 H HN 0.586 nan 8.280 nan 0.000 0.551 130 S N 1.883 117.628 115.700 0.075 0.000 2.645 130 S HA 0.583 5.053 4.470 0.000 0.000 0.266 130 S C 0.394 175.047 174.600 0.089 0.000 1.258 130 S CA -0.703 57.507 58.200 0.017 0.000 0.990 130 S CB 1.737 64.936 63.200 -0.002 0.000 0.967 130 S HN 1.035 nan 8.310 nan 0.000 0.556 134 W N 4.533 125.880 121.300 0.079 0.000 3.033 134 W HA 0.553 5.213 4.660 0.001 0.000 0.336 134 W C -0.660 175.889 176.519 0.050 0.000 1.173 134 W CA -0.628 56.752 57.345 0.059 0.000 1.185 134 W CB 2.167 31.639 29.460 0.020 0.000 1.425 134 W HN 0.490 nan 8.180 nan 0.000 0.536 135 T N -0.062 114.633 114.554 0.235 0.000 2.823 135 T HA 0.567 4.917 4.350 0.000 0.000 0.279 135 T C -0.608 174.142 174.700 0.084 0.000 0.998 135 T CA -0.655 61.492 62.100 0.078 0.000 0.994 135 T CB 1.952 70.757 68.868 -0.103 0.000 0.960 135 T HN 0.393 nan 8.240 nan 0.000 0.448 136 N N 2.667 121.397 118.700 0.050 0.000 2.240 136 N HA 0.398 5.138 4.740 0.000 0.000 0.302 136 N C -1.962 173.557 175.510 0.016 0.000 1.106 136 N CA -2.232 50.831 53.050 0.022 0.000 0.778 136 N CB 2.782 41.273 38.487 0.006 0.000 1.431 136 N HN 0.440 nan 8.380 nan 0.000 0.479 137 P HA 0.034 nan 4.420 nan 0.000 0.227 137 P C 0.041 177.356 177.300 0.025 0.000 1.161 137 P CA 0.703 63.810 63.100 0.013 0.000 0.788 137 P CB 0.779 32.482 31.700 0.004 0.000 0.822 141 L N 0.221 121.507 121.223 0.105 0.000 4.429 141 L HA -0.351 3.989 4.340 0.000 0.000 0.422 141 L C 0.664 177.573 176.870 0.065 0.000 1.149 141 L CA 0.914 55.775 54.840 0.035 0.000 0.972 141 L CB -1.722 40.279 42.059 -0.097 0.000 2.059 141 L HN 0.891 nan 8.230 nan 0.000 0.870 142 N N 0.059 118.815 118.700 0.094 0.000 2.714 142 N HA -0.193 4.547 4.740 0.000 0.000 0.250 142 N C 0.320 175.905 175.510 0.124 0.000 1.117 142 N CA 1.175 54.284 53.050 0.099 0.000 0.719 142 N CB -0.500 38.036 38.487 0.082 0.000 1.081 142 N HN 0.591 nan 8.380 nan 0.000 0.557 143 S N -0.590 115.203 115.700 0.155 0.000 2.568 143 S HA 0.140 4.610 4.470 0.000 0.000 0.282 143 S C 1.497 176.169 174.600 0.119 0.000 1.338 143 S CA -0.074 58.224 58.200 0.163 0.000 1.045 143 S CB 0.561 63.939 63.200 0.297 0.000 0.873 143 S HN 0.391 nan 8.310 nan 0.000 0.516 144 L N 5.275 126.555 121.223 0.094 0.000 2.141 144 L HA 0.172 4.512 4.340 0.000 0.000 0.209 144 L C 0.660 177.536 176.870 0.010 0.000 1.094 144 L CA 1.498 56.375 54.840 0.062 0.000 0.763 144 L CB -0.601 41.437 42.059 -0.035 0.000 0.908 144 L HN 0.925 nan 8.230 nan 0.000 0.437 145 C N -2.773 116.508 119.300 -0.031 0.000 3.288 145 C HA 0.667 5.127 4.460 0.000 0.000 0.318 145 C C -0.868 174.024 174.990 -0.163 0.000 1.356 145 C CA -1.520 57.456 59.018 -0.071 0.000 1.359 145 C CB 0.844 28.522 27.740 -0.103 0.000 1.688 145 C HN 0.142 nan 8.230 nan 0.000 0.467 146 L N 1.782 122.897 121.223 -0.180 0.000 2.455 146 L HA 0.788 5.128 4.340 0.000 0.000 0.264 146 L C -0.983 175.765 176.870 -0.204 0.000 0.968 146 L CA -0.479 54.143 54.840 -0.362 0.000 0.827 146 L CB 2.212 44.050 42.059 -0.368 0.000 1.317 146 L HN 0.748 nan 8.230 nan 0.000 0.407 147 V N 2.775 122.494 119.914 -0.326 0.000 2.604 147 V HA 0.527 4.648 4.120 0.000 0.000 0.305 147 V C -1.383 174.516 176.094 -0.325 0.000 1.043 147 V CA -0.585 61.614 62.300 -0.168 0.000 0.888 147 V CB 2.169 33.907 31.823 -0.142 0.000 0.995 147 V HN 0.448 nan 8.190 nan 0.000 0.429 148 Y N 4.255 124.527 120.300 -0.046 0.000 2.425 148 Y HA 0.720 5.270 4.550 0.000 0.000 0.344 148 Y C -0.205 175.630 175.900 -0.108 0.000 0.969 148 Y CA -0.743 57.299 58.100 -0.097 0.000 1.052 148 Y CB 1.830 40.272 38.460 -0.030 0.000 1.215 148 Y HN 0.364 nan 8.280 nan 0.000 0.451 149 L N 3.529 124.675 121.223 -0.128 0.000 2.354 149 L HA 0.637 4.977 4.340 0.000 0.000 0.269 149 L C -1.416 175.210 176.870 -0.406 0.000 1.005 149 L CA -0.857 53.888 54.840 -0.158 0.000 0.819 149 L CB 1.831 43.785 42.059 -0.174 0.000 1.311 149 L HN 0.459 nan 8.230 nan 0.000 0.423 150 F N 1.110 120.870 119.950 -0.317 0.000 2.518 150 F HA 0.731 5.258 4.527 0.000 0.000 0.323 150 F C 0.184 175.606 175.800 -0.630 0.000 1.129 150 F CA -0.614 57.102 58.000 -0.474 0.000 0.920 150 F CB 2.012 40.565 39.000 -0.745 0.000 1.160 150 F HN 0.403 nan 8.300 nan 0.000 0.440 151 A N 2.252 124.991 122.820 -0.136 0.000 2.401 151 A HA 0.669 4.990 4.320 0.000 0.000 0.310 151 A C -1.055 176.683 177.584 0.256 0.000 1.075 151 A CA -0.716 51.316 52.037 -0.009 0.000 0.746 151 A CB 1.507 20.460 19.000 -0.077 0.000 1.277 151 A HN 0.737 nan 8.150 nan 0.000 0.425 152 E N 1.984 122.358 120.200 0.289 0.000 2.174 152 E HA 0.575 4.925 4.350 0.000 0.000 0.282 152 E C -0.986 175.676 176.600 0.103 0.000 0.992 152 E CA -0.321 56.203 56.400 0.207 0.000 0.803 152 E CB 0.731 30.522 29.700 0.151 0.000 1.090 152 E HN 0.619 nan 8.360 nan 0.000 0.396 153 L N 0.000 121.270 121.223 0.079 0.000 2.949 153 L HA 0.000 4.340 4.340 0.000 0.000 0.249 153 L CA 0.000 54.871 54.840 0.052 0.000 0.813 153 L CB 0.000 42.085 42.059 0.044 0.000 0.961 153 L HN 0.000 nan 8.230 nan 0.000 0.502