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 1bam_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVEKEFITD EAKELLSKDK LIQQAYNEVK TSICSPIWPA TSKTFTINNT DATA SEQUENCE EKNCNGVVPI KELCYTLLED TYNWYREKXX XXXXXXXXXX XPIDVYKEFI DATA SEQUENCE ENSELKRVGM EFETGNISSA HRSMNKLLLG LKHGEIDLAI ILMPIKQLAY DATA SEQUENCE YLTDRVTNFE ELEPYFELTE GQPFIFIGFN AEAYNSNVPL IPKGSDGMSK DATA SEQUENCE RSIKKWKDKV ENK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 2 E N 1.424 121.648 120.200 0.040 0.000 2.227 2 E HA 0.631 5.066 4.350 0.141 0.000 0.268 2 E C -1.287 175.343 176.600 0.051 0.000 0.907 2 E CA -0.832 55.593 56.400 0.043 0.000 0.786 2 E CB 2.500 32.236 29.700 0.059 0.000 1.191 2 E HN 0.535 nan 8.360 nan 0.000 0.411 3 V N 2.493 122.423 119.914 0.027 0.000 2.348 3 V HA 0.056 4.261 4.120 0.141 0.000 0.270 3 V C 1.171 177.263 176.094 -0.003 0.000 1.037 3 V CA 0.227 62.541 62.300 0.024 0.000 0.872 3 V CB 1.109 32.940 31.823 0.013 0.000 1.002 3 V HN 0.749 nan 8.190 nan 0.000 0.464 4 E N 3.995 124.170 120.200 -0.042 0.000 2.251 4 E HA 0.183 4.617 4.350 0.141 0.000 0.194 4 E C 0.345 176.874 176.600 -0.120 0.000 0.964 4 E CA 0.471 56.834 56.400 -0.063 0.000 0.868 4 E CB 0.540 30.205 29.700 -0.058 0.000 0.828 4 E HN 0.626 nan 8.360 nan 0.000 0.481 5 K N 0.251 120.499 120.400 -0.253 0.000 2.435 5 K HA 0.416 4.821 4.320 0.141 0.000 0.251 5 K C -1.226 175.229 176.600 -0.241 0.000 0.954 5 K CA -0.690 55.402 56.287 -0.326 0.000 0.820 5 K CB 2.508 34.560 32.500 -0.747 0.000 1.292 5 K HN -0.104 nan 8.250 nan 0.000 0.436 6 E N 1.944 122.179 120.200 0.058 0.000 2.321 6 E HA 0.301 4.735 4.350 0.141 0.000 0.281 6 E C -1.993 174.857 176.600 0.418 0.000 0.910 6 E CA -0.634 55.918 56.400 0.252 0.000 0.770 6 E CB 1.351 31.150 29.700 0.166 0.000 1.225 6 E HN 0.446 nan 8.360 nan 0.000 0.417 7 F N 5.992 126.143 119.950 0.334 0.000 2.477 7 F HA 0.608 5.224 4.527 0.148 0.000 0.335 7 F C -1.447 174.470 175.800 0.196 0.000 1.130 7 F CA -0.525 57.630 58.000 0.258 0.000 0.948 7 F CB 0.820 39.919 39.000 0.164 0.000 1.154 7 F HN 0.361 nan 8.300 nan 0.000 0.439 8 I N 5.668 125.935 120.570 -0.506 0.000 2.447 8 I HA 0.251 4.505 4.170 0.141 0.000 0.287 8 I C -0.060 175.722 176.117 -0.559 0.000 1.023 8 I CA -0.843 60.236 61.300 -0.369 0.000 1.083 8 I CB 2.273 40.139 38.000 -0.225 0.000 1.245 8 I HN 0.656 nan 8.210 nan 0.000 0.434 9 T N -0.137 114.229 114.554 -0.313 0.000 2.813 9 T HA 0.087 4.521 4.350 0.141 0.000 0.297 9 T C 0.773 175.398 174.700 -0.126 0.000 1.036 9 T CA -0.445 61.546 62.100 -0.181 0.000 1.044 9 T CB 1.114 70.023 68.868 0.068 0.000 0.993 9 T HN 0.461 nan 8.240 nan 0.000 0.535 10 D N 0.761 121.119 120.400 -0.069 0.000 2.149 10 D HA -0.077 4.648 4.640 0.141 0.000 0.198 10 D C 1.961 178.242 176.300 -0.032 0.000 0.990 10 D CA 1.305 55.278 54.000 -0.045 0.000 0.839 10 D CB -0.187 40.605 40.800 -0.013 0.000 0.948 10 D HN 0.724 nan 8.370 nan 0.000 0.460 11 E N 0.331 120.525 120.200 -0.009 0.000 2.204 11 E HA -0.000 4.434 4.350 0.141 0.000 0.194 11 E C 1.947 178.531 176.600 -0.025 0.000 0.989 11 E CA 0.902 57.300 56.400 -0.004 0.000 0.824 11 E CB -0.198 29.516 29.700 0.022 0.000 0.756 11 E HN 0.249 nan 8.360 nan 0.000 0.477 12 A N 0.868 123.661 122.820 -0.046 0.000 1.930 12 A HA -0.137 4.267 4.320 0.141 0.000 0.215 12 A C 1.847 179.365 177.584 -0.111 0.000 1.176 12 A CA 1.169 53.154 52.037 -0.088 0.000 0.632 12 A CB -0.170 18.759 19.000 -0.119 0.000 0.819 12 A HN 0.061 nan 8.150 nan 0.000 0.445 13 K N -0.117 120.221 120.400 -0.104 0.000 2.032 13 K HA -0.173 4.231 4.320 0.141 0.000 0.209 13 K C 2.009 178.573 176.600 -0.059 0.000 1.048 13 K CA 1.741 57.973 56.287 -0.092 0.000 0.927 13 K CB -0.188 32.266 32.500 -0.078 0.000 0.712 13 K HN 0.592 nan 8.250 nan 0.000 0.441 14 E N 0.626 120.800 120.200 -0.042 0.000 2.051 14 E HA -0.200 4.234 4.350 0.141 0.000 0.192 14 E C 2.022 178.608 176.600 -0.023 0.000 0.991 14 E CA 0.878 57.263 56.400 -0.025 0.000 0.799 14 E CB -0.066 29.625 29.700 -0.016 0.000 0.748 14 E HN 0.088 nan 8.360 nan 0.000 0.449 15 L N 1.054 122.259 121.223 -0.029 0.000 2.042 15 L HA -0.185 4.239 4.340 0.141 0.000 0.210 15 L C 2.047 178.905 176.870 -0.021 0.000 1.076 15 L CA 1.539 56.366 54.840 -0.022 0.000 0.749 15 L CB -0.321 41.720 42.059 -0.029 0.000 0.893 15 L HN 0.130 nan 8.230 nan 0.000 0.432 16 L N -0.813 120.382 121.223 -0.047 0.000 2.027 16 L HA -0.175 4.250 4.340 0.141 0.000 0.206 16 L C 2.531 179.397 176.870 -0.008 0.000 1.074 16 L CA 1.484 56.301 54.840 -0.037 0.000 0.745 16 L CB -0.794 41.206 42.059 -0.099 0.000 0.898 16 L HN 0.515 nan 8.230 nan 0.000 0.433 17 S N -0.041 115.650 115.700 -0.014 0.000 2.595 17 S HA -0.141 4.413 4.470 0.141 0.000 0.235 17 S C 1.442 176.044 174.600 0.003 0.000 0.974 17 S CA 0.978 59.177 58.200 -0.002 0.000 0.942 17 S CB -0.223 62.973 63.200 -0.007 0.000 0.766 17 S HN 0.648 nan 8.310 nan 0.000 0.536 18 K N -0.637 119.766 120.400 0.004 0.000 2.554 18 K HA 0.244 4.649 4.320 0.141 0.000 0.211 18 K C -0.567 176.042 176.600 0.016 0.000 1.226 18 K CA -0.227 56.065 56.287 0.008 0.000 1.025 18 K CB 0.454 32.957 32.500 0.005 0.000 1.021 18 K HN 0.180 nan 8.250 nan 0.000 0.600 19 D N 2.060 122.473 120.400 0.021 0.000 2.420 19 D HA 0.221 4.946 4.640 0.141 0.000 0.255 19 D C 0.166 176.489 176.300 0.038 0.000 1.185 19 D CA -0.183 53.839 54.000 0.037 0.000 0.904 19 D CB 1.517 42.347 40.800 0.050 0.000 1.102 19 D HN 0.012 nan 8.370 nan 0.000 0.534 20 K N 1.952 122.366 120.400 0.023 0.000 2.020 20 K HA -0.116 4.288 4.320 0.141 0.000 0.212 20 K C 1.908 178.496 176.600 -0.020 0.000 1.050 20 K CA 1.095 57.385 56.287 0.005 0.000 0.929 20 K CB 0.229 32.725 32.500 -0.007 0.000 0.714 20 K HN 0.462 nan 8.250 nan 0.000 0.443 21 L N 0.373 121.573 121.223 -0.040 0.000 2.201 21 L HA -0.178 4.246 4.340 0.141 0.000 0.212 21 L C 2.274 179.085 176.870 -0.098 0.000 1.105 21 L CA 0.528 55.254 54.840 -0.190 0.000 0.775 21 L CB -0.279 41.575 42.059 -0.342 0.000 0.913 21 L HN 0.142 nan 8.230 nan 0.000 0.440 22 I N -0.193 120.440 120.570 0.105 0.000 2.286 22 I HA -0.251 4.003 4.170 0.141 0.000 0.245 22 I C 2.599 178.790 176.117 0.124 0.000 1.104 22 I CA 1.152 62.554 61.300 0.170 0.000 1.397 22 I CB -0.335 37.746 38.000 0.135 0.000 1.072 22 I HN 0.229 nan 8.210 nan 0.000 0.417 23 Q N 0.543 120.397 119.800 0.089 0.000 2.135 23 Q HA -0.287 4.138 4.340 0.141 0.000 0.204 23 Q C 2.232 178.304 176.000 0.120 0.000 0.981 23 Q CA 2.101 57.981 55.803 0.128 0.000 0.856 23 Q CB -0.378 28.408 28.738 0.080 0.000 0.902 23 Q HN 0.592 nan 8.270 nan 0.000 0.425 24 Q N -0.851 118.964 119.800 0.025 0.000 2.084 24 Q HA -0.168 4.256 4.340 0.141 0.000 0.202 24 Q C 1.959 177.965 176.000 0.010 0.000 0.978 24 Q CA 1.522 57.310 55.803 -0.026 0.000 0.844 24 Q CB -0.366 28.309 28.738 -0.105 0.000 0.898 24 Q HN 0.519 nan 8.270 nan 0.000 0.426 25 A N 0.184 123.043 122.820 0.064 0.000 1.908 25 A HA -0.234 4.170 4.320 0.141 0.000 0.218 25 A C 1.926 179.697 177.584 0.312 0.000 1.181 25 A CA 1.562 53.743 52.037 0.239 0.000 0.627 25 A CB -1.141 17.996 19.000 0.229 0.000 0.818 25 A HN 0.721 nan 8.150 nan 0.000 0.445 26 Y N 1.505 121.868 120.300 0.104 0.000 2.181 26 Y HA -0.202 4.431 4.550 0.140 0.000 0.288 26 Y C 2.076 177.970 175.900 -0.010 0.000 1.146 26 Y CA 1.942 60.075 58.100 0.055 0.000 1.164 26 Y CB -0.432 38.045 38.460 0.029 0.000 0.982 26 Y HN 0.316 nan 8.280 nan 0.000 0.515 27 N N 0.785 119.351 118.700 -0.224 0.000 2.166 27 N HA -0.167 4.657 4.740 0.141 0.000 0.186 27 N C 1.630 176.933 175.510 -0.344 0.000 1.019 27 N CA 1.797 54.638 53.050 -0.349 0.000 0.856 27 N CB -0.304 38.073 38.487 -0.183 0.000 0.993 27 N HN 0.625 nan 8.380 nan 0.000 0.426 28 E N 0.105 120.116 120.200 -0.315 0.000 2.106 28 E HA -0.055 4.379 4.350 0.141 0.000 0.192 28 E C 1.939 178.226 176.600 -0.522 0.000 0.984 28 E CA 0.555 56.601 56.400 -0.590 0.000 0.806 28 E CB 0.114 29.449 29.700 -0.608 0.000 0.750 28 E HN 0.066 nan 8.360 nan 0.000 0.458 29 V N 1.643 121.350 119.914 -0.345 0.000 2.307 29 V HA -0.246 3.958 4.120 0.141 0.000 0.245 29 V C 2.199 178.124 176.094 -0.283 0.000 1.045 29 V CA 1.643 63.742 62.300 -0.334 0.000 1.024 29 V CB -0.352 31.366 31.823 -0.175 0.000 0.651 29 V HN 0.169 nan 8.190 nan 0.000 0.449 30 K N -0.322 119.883 120.400 -0.325 0.000 2.103 30 K HA -0.184 4.221 4.320 0.141 0.000 0.207 30 K C 2.194 178.660 176.600 -0.224 0.000 1.048 30 K CA 1.958 58.075 56.287 -0.283 0.000 0.930 30 K CB -0.386 31.876 32.500 -0.397 0.000 0.716 30 K HN 0.488 nan 8.250 nan 0.000 0.444 31 T N 0.445 114.851 114.554 -0.246 0.000 2.821 31 T HA -0.066 4.368 4.350 0.141 0.000 0.267 31 T C 1.964 176.583 174.700 -0.135 0.000 1.046 31 T CA 1.284 63.283 62.100 -0.169 0.000 1.139 31 T CB -0.062 68.715 68.868 -0.152 0.000 0.871 31 T HN 0.137 nan 8.240 nan 0.000 0.454 32 S N 0.909 116.502 115.700 -0.180 0.000 2.423 32 S HA 0.031 4.585 4.470 0.141 0.000 0.231 32 S C 1.820 176.319 174.600 -0.168 0.000 1.014 32 S CA 0.411 58.529 58.200 -0.137 0.000 0.965 32 S CB -0.215 62.881 63.200 -0.173 0.000 0.785 32 S HN 0.291 nan 8.310 nan 0.000 0.495 33 I N 0.239 120.694 120.570 -0.192 0.000 3.030 33 I HA 0.098 4.353 4.170 0.141 0.000 0.270 33 I C 1.691 177.673 176.117 -0.224 0.000 1.211 33 I CA 0.386 61.536 61.300 -0.251 0.000 1.479 33 I CB -0.251 37.588 38.000 -0.269 0.000 1.105 33 I HN 0.224 nan 8.210 nan 0.000 0.447 34 C N -0.505 118.708 119.300 -0.145 0.000 2.485 34 C HA 0.047 4.591 4.460 0.141 0.000 0.277 34 C C 2.847 177.801 174.990 -0.059 0.000 1.376 34 C CA 0.827 59.791 59.018 -0.090 0.000 1.759 34 C CB -0.957 26.744 27.740 -0.065 0.000 1.970 34 C HN 0.459 nan 8.230 nan 0.000 0.509 35 S N 0.974 116.631 115.700 -0.071 0.000 2.399 35 S HA -0.051 4.503 4.470 0.141 0.000 0.231 35 S C -1.691 172.896 174.600 -0.023 0.000 1.022 35 S CA 0.766 58.940 58.200 -0.042 0.000 0.983 35 S CB -1.127 62.040 63.200 -0.054 0.000 0.803 35 S HN 0.524 nan 8.310 nan 0.000 0.480 36 P HA 0.154 nan 4.420 nan 0.000 0.265 36 P C -0.653 176.879 177.300 0.386 0.000 1.193 36 P CA 0.175 63.302 63.100 0.045 0.000 0.765 36 P CB 0.287 31.955 31.700 -0.054 0.000 0.823 37 I N -0.487 120.392 120.570 0.516 0.000 2.934 37 I HA 0.782 5.037 4.170 0.141 0.000 0.306 37 I C -1.420 175.012 176.117 0.525 0.000 1.110 37 I CA -1.167 60.417 61.300 0.474 0.000 1.019 37 I CB 2.069 40.220 38.000 0.253 0.000 1.227 37 I HN 0.408 nan 8.210 nan 0.000 0.434 38 W N 4.417 125.612 121.300 -0.175 0.000 3.800 38 W HA 0.451 5.197 4.660 0.144 0.000 0.299 38 W C -3.208 173.111 176.519 -0.333 0.000 1.231 38 W CA -1.446 55.657 57.345 -0.404 0.000 1.232 38 W CB 2.432 31.263 29.460 -1.048 0.000 1.291 38 W HN 0.384 nan 8.180 nan 0.000 0.514 39 P HA 0.103 nan 4.420 nan 0.000 0.272 39 P C 0.515 177.400 177.300 -0.691 0.000 1.254 39 P CA 0.656 62.958 63.100 -1.330 0.000 0.795 39 P CB 0.630 31.784 31.700 -0.911 0.000 1.022 40 A N 0.478 122.861 122.820 -0.728 0.000 2.131 40 A HA -0.155 4.250 4.320 0.141 0.000 0.220 40 A C 1.728 179.231 177.584 -0.135 0.000 1.158 40 A CA 2.285 54.159 52.037 -0.271 0.000 0.665 40 A CB -1.829 16.995 19.000 -0.294 0.000 0.795 40 A HN 0.666 nan 8.150 nan 0.000 0.460 41 T N -3.482 110.947 114.554 -0.208 0.000 3.088 41 T HA 0.182 4.617 4.350 0.141 0.000 0.259 41 T C 1.035 175.680 174.700 -0.091 0.000 1.122 41 T CA 0.701 62.724 62.100 -0.128 0.000 1.095 41 T CB -0.181 68.599 68.868 -0.146 0.000 0.930 41 T HN 0.232 nan 8.240 nan 0.000 0.508 42 S N 0.122 115.757 115.700 -0.107 0.000 2.681 42 S HA 0.428 4.983 4.470 0.141 0.000 0.270 42 S C 0.705 175.305 174.600 0.001 0.000 1.209 42 S CA -0.772 57.390 58.200 -0.062 0.000 0.988 42 S CB 0.733 63.876 63.200 -0.096 0.000 1.006 42 S HN 0.108 nan 8.310 nan 0.000 0.558 43 K N 1.133 121.542 120.400 0.016 0.000 2.387 43 K HA 0.196 4.600 4.320 0.141 0.000 0.203 43 K C 0.168 176.810 176.600 0.070 0.000 1.030 43 K CA 0.120 56.433 56.287 0.043 0.000 1.099 43 K CB 0.430 32.947 32.500 0.028 0.000 0.863 43 K HN 0.815 nan 8.250 nan 0.000 0.529 44 T N -2.715 111.886 114.554 0.078 0.000 2.887 44 T HA 0.540 4.974 4.350 0.141 0.000 0.292 44 T C -0.802 174.003 174.700 0.176 0.000 1.087 44 T CA -0.778 61.395 62.100 0.122 0.000 1.009 44 T CB 1.553 70.477 68.868 0.093 0.000 1.203 44 T HN -0.051 nan 8.240 nan 0.000 0.518 45 F N 1.663 121.678 119.950 0.108 0.000 2.361 45 F HA 0.563 5.175 4.527 0.143 0.000 0.364 45 F C -0.242 175.620 175.800 0.103 0.000 1.117 45 F CA -0.288 57.810 58.000 0.164 0.000 1.071 45 F CB 0.953 40.042 39.000 0.148 0.000 1.188 45 F HN 0.682 nan 8.300 nan 0.000 0.464 46 T N 7.650 122.163 114.554 -0.069 0.000 2.779 46 T HA 0.467 4.902 4.350 0.141 0.000 0.280 46 T C -0.841 173.830 174.700 -0.049 0.000 0.987 46 T CA -0.360 61.731 62.100 -0.015 0.000 0.966 46 T CB 1.224 70.082 68.868 -0.017 0.000 0.933 46 T HN 0.477 nan 8.240 nan 0.000 0.442 47 I N 3.768 124.301 120.570 -0.061 0.000 2.412 47 I HA 0.355 4.609 4.170 0.141 0.000 0.296 47 I C 0.087 176.160 176.117 -0.073 0.000 0.987 47 I CA -0.736 60.538 61.300 -0.044 0.000 1.180 47 I CB 1.216 39.186 38.000 -0.051 0.000 1.340 47 I HN 0.446 nan 8.210 nan 0.000 0.455 48 N N 5.571 124.263 118.700 -0.014 0.000 2.452 48 N HA -0.015 4.810 4.740 0.141 0.000 0.266 48 N C -0.273 175.162 175.510 -0.125 0.000 1.209 48 N CA 0.182 53.219 53.050 -0.022 0.000 0.929 48 N CB 0.315 38.822 38.487 0.034 0.000 1.063 48 N HN 0.677 nan 8.380 nan 0.000 0.472 49 N N 1.853 120.428 118.700 -0.207 0.000 2.389 49 N HA -0.023 4.801 4.740 0.141 0.000 0.260 49 N C 0.906 176.343 175.510 -0.123 0.000 1.191 49 N CA -0.224 52.498 53.050 -0.545 0.000 0.885 49 N CB -0.343 37.784 38.487 -0.601 0.000 1.162 49 N HN 0.509 nan 8.380 nan 0.000 0.512 50 T N -1.584 112.983 114.554 0.023 0.000 2.614 50 T HA -0.068 4.367 4.350 0.141 0.000 0.263 50 T C 0.386 175.200 174.700 0.190 0.000 1.055 50 T CA 1.039 63.197 62.100 0.097 0.000 1.162 50 T CB -0.254 68.656 68.868 0.070 0.000 0.863 50 T HN 0.373 nan 8.240 nan 0.000 0.414 51 E N 0.202 120.536 120.200 0.222 0.000 2.359 51 E HA 0.631 5.066 4.350 0.141 0.000 0.266 51 E C -0.643 176.081 176.600 0.206 0.000 0.920 51 E CA -1.167 55.353 56.400 0.201 0.000 0.788 51 E CB 1.222 30.977 29.700 0.091 0.000 1.279 51 E HN 0.421 nan 8.360 nan 0.000 0.438 52 K N 0.746 121.109 120.400 -0.062 0.000 2.355 52 K HA 0.085 4.489 4.320 0.141 0.000 0.270 52 K C 0.200 176.651 176.600 -0.249 0.000 1.003 52 K CA 0.527 56.506 56.287 -0.513 0.000 0.957 52 K CB -0.773 31.256 32.500 -0.787 0.000 0.939 52 K HN 0.827 nan 8.250 nan 0.000 0.482 53 N N -0.651 117.894 118.700 -0.258 0.000 2.714 53 N HA -0.277 4.547 4.740 0.141 0.000 0.250 53 N C 1.032 176.537 175.510 -0.008 0.000 1.117 53 N CA 0.858 53.846 53.050 -0.103 0.000 0.719 53 N CB -2.369 36.050 38.487 -0.113 0.000 1.081 53 N HN 0.932 nan 8.380 nan 0.000 0.557 54 C N -2.099 117.234 119.300 0.055 0.000 2.514 54 C HA 0.177 4.722 4.460 0.141 0.000 0.271 54 C C 0.859 175.879 174.990 0.050 0.000 1.399 54 C CA -0.601 58.453 59.018 0.061 0.000 1.765 54 C CB -0.570 27.223 27.740 0.090 0.000 1.893 54 C HN 0.315 nan 8.230 nan 0.000 0.531 55 N N 1.147 119.885 118.700 0.063 0.000 2.430 55 N HA 0.511 5.335 4.740 0.141 0.000 0.298 55 N C 0.091 175.612 175.510 0.019 0.000 1.130 55 N CA 0.260 53.326 53.050 0.027 0.000 0.894 55 N CB 1.638 40.149 38.487 0.039 0.000 1.209 55 N HN 0.493 nan 8.380 nan 0.000 0.503 56 G N -0.745 108.045 108.800 -0.016 0.000 2.504 56 G HA2 0.345 4.390 3.960 0.141 0.000 0.288 56 G HA3 0.345 4.390 3.960 0.141 0.000 0.288 56 G C 0.511 175.423 174.900 0.020 0.000 1.182 56 G CA -0.364 44.733 45.100 -0.005 0.000 0.894 56 G HN 0.356 nan 8.290 nan 0.000 0.521 57 V N 0.628 120.565 119.914 0.039 0.000 3.539 57 V HA 0.032 4.237 4.120 0.141 0.000 0.262 57 V C 2.322 178.408 176.094 -0.014 0.000 1.381 57 V CA 0.733 63.084 62.300 0.084 0.000 1.060 57 V CB 0.158 32.084 31.823 0.171 0.000 0.842 57 V HN 0.423 nan 8.190 nan 0.000 0.445 58 V N 1.684 121.567 119.914 -0.050 0.000 2.332 58 V HA -0.108 4.096 4.120 0.141 0.000 0.248 58 V C -0.012 175.987 176.094 -0.158 0.000 1.055 58 V CA 2.848 65.067 62.300 -0.136 0.000 1.038 58 V CB -1.714 30.060 31.823 -0.082 0.000 0.651 58 V HN 0.482 nan 8.190 nan 0.000 0.450 59 P HA -0.137 nan 4.420 nan 0.000 0.218 59 P C 1.758 179.096 177.300 0.064 0.000 1.148 59 P CA 1.517 64.657 63.100 0.066 0.000 0.822 59 P CB -0.062 31.711 31.700 0.122 0.000 0.784 60 I N -0.434 120.126 120.570 -0.017 0.000 2.252 60 I HA -0.242 4.013 4.170 0.141 0.000 0.245 60 I C 2.459 178.282 176.117 -0.491 0.000 1.102 60 I CA 1.431 62.649 61.300 -0.137 0.000 1.385 60 I CB -0.539 37.468 38.000 0.011 0.000 1.064 60 I HN -0.050 nan 8.210 nan 0.000 0.414 61 K N 1.000 120.869 120.400 -0.885 0.000 2.057 61 K HA -0.189 4.216 4.320 0.141 0.000 0.206 61 K C 2.064 178.104 176.600 -0.934 0.000 1.050 61 K CA 1.287 56.674 56.287 -1.500 0.000 0.935 61 K CB 0.068 31.599 32.500 -1.615 0.000 0.715 61 K HN 0.123 nan 8.250 nan 0.000 0.439 62 E N 1.010 120.887 120.200 -0.537 0.000 2.077 62 E HA -0.188 4.247 4.350 0.141 0.000 0.193 62 E C 2.009 178.478 176.600 -0.218 0.000 0.989 62 E CA 0.832 57.059 56.400 -0.289 0.000 0.800 62 E CB -0.306 29.320 29.700 -0.123 0.000 0.746 62 E HN 0.279 nan 8.360 nan 0.000 0.452 63 L N 0.734 121.794 121.223 -0.272 0.000 2.017 63 L HA -0.153 4.271 4.340 0.141 0.000 0.208 63 L C 2.605 179.310 176.870 -0.275 0.000 1.073 63 L CA 1.812 56.451 54.840 -0.336 0.000 0.745 63 L CB -0.925 40.698 42.059 -0.727 0.000 0.894 63 L HN 0.220 nan 8.230 nan 0.000 0.432 64 C N -0.961 118.167 119.300 -0.287 0.000 2.413 64 C HA -0.232 4.312 4.460 0.141 0.000 0.276 64 C C 2.742 177.738 174.990 0.009 0.000 1.236 64 C CA 0.846 59.773 59.018 -0.152 0.000 1.735 64 C CB -1.131 26.555 27.740 -0.090 0.000 2.031 64 C HN 0.660 nan 8.230 nan 0.000 0.474 65 Y N 1.252 121.446 120.300 -0.178 0.000 2.274 65 Y HA -0.059 4.573 4.550 0.136 0.000 0.290 65 Y C 2.884 178.718 175.900 -0.110 0.000 1.145 65 Y CA 1.772 59.790 58.100 -0.136 0.000 1.203 65 Y CB -1.615 36.788 38.460 -0.096 0.000 0.984 65 Y HN 0.383 nan 8.280 nan 0.000 0.533 66 T N 0.527 115.111 114.554 0.050 0.000 2.777 66 T HA -0.124 4.310 4.350 0.141 0.000 0.266 66 T C 2.278 176.957 174.700 -0.035 0.000 1.040 66 T CA 0.994 63.094 62.100 -0.000 0.000 1.141 66 T CB -0.512 68.342 68.868 -0.023 0.000 0.868 66 T HN 0.189 nan 8.240 nan 0.000 0.444 67 L N 0.407 121.595 121.223 -0.058 0.000 2.017 67 L HA -0.060 4.364 4.340 0.141 0.000 0.208 67 L C 2.458 179.333 176.870 0.008 0.000 1.073 67 L CA 1.204 56.011 54.840 -0.055 0.000 0.745 67 L CB -0.532 41.503 42.059 -0.040 0.000 0.894 67 L HN 0.256 nan 8.230 nan 0.000 0.432 68 L N -0.623 120.589 121.223 -0.018 0.000 2.042 68 L HA -0.253 4.171 4.340 0.141 0.000 0.210 68 L C 2.576 179.478 176.870 0.053 0.000 1.076 68 L CA 1.426 56.204 54.840 -0.103 0.000 0.749 68 L CB -0.482 41.226 42.059 -0.585 0.000 0.893 68 L HN 0.339 nan 8.230 nan 0.000 0.432 69 E N 0.161 120.371 120.200 0.017 0.000 2.006 69 E HA -0.222 4.212 4.350 0.141 0.000 0.192 69 E C 1.766 178.357 176.600 -0.014 0.000 0.993 69 E CA 1.551 57.964 56.400 0.022 0.000 0.808 69 E CB 0.133 29.839 29.700 0.009 0.000 0.764 69 E HN 0.383 nan 8.360 nan 0.000 0.449 70 D N -0.573 119.803 120.400 -0.039 0.000 2.117 70 D HA -0.102 4.623 4.640 0.141 0.000 0.198 70 D C 1.885 178.108 176.300 -0.128 0.000 0.982 70 D CA 1.554 55.511 54.000 -0.071 0.000 0.828 70 D CB -0.344 40.416 40.800 -0.067 0.000 0.967 70 D HN 0.174 nan 8.370 nan 0.000 0.464 71 T N -0.906 113.520 114.554 -0.214 0.000 3.031 71 T HA -0.013 4.422 4.350 0.141 0.000 0.254 71 T C 0.999 175.379 174.700 -0.532 0.000 1.060 71 T CA 0.433 62.266 62.100 -0.446 0.000 1.135 71 T CB 0.048 68.481 68.868 -0.725 0.000 0.896 71 T HN 0.144 nan 8.240 nan 0.000 0.472 72 Y N 1.145 121.457 120.300 0.020 0.000 2.467 72 Y HA 0.335 4.970 4.550 0.141 0.000 0.250 72 Y C 0.593 176.594 175.900 0.169 0.000 1.155 72 Y CA -1.302 56.868 58.100 0.117 0.000 1.249 72 Y CB -0.655 37.910 38.460 0.174 0.000 1.146 72 Y HN 0.163 nan 8.280 nan 0.000 0.524 73 N N -1.954 116.833 118.700 0.144 0.000 2.754 73 N HA -0.216 4.609 4.740 0.141 0.000 0.248 73 N C -1.123 174.295 175.510 -0.154 0.000 1.093 73 N CA 0.270 53.294 53.050 -0.044 0.000 0.699 73 N CB -1.275 37.154 38.487 -0.098 0.000 1.016 73 N HN 0.297 nan 8.380 nan 0.000 0.552 74 W N 0.334 121.477 121.300 -0.262 0.000 2.283 74 W HA 0.520 5.262 4.660 0.137 0.000 0.341 74 W C 0.669 176.894 176.519 -0.489 0.000 1.206 74 W CA -0.085 57.069 57.345 -0.319 0.000 1.294 74 W CB 0.241 29.601 29.460 -0.167 0.000 1.154 74 W HN -0.009 nan 8.180 nan 0.000 0.613 75 Y N 0.619 120.744 120.300 -0.292 0.000 2.453 75 Y HA 0.539 5.173 4.550 0.139 0.000 0.326 75 Y C 0.495 176.224 175.900 -0.285 0.000 1.186 75 Y CA -1.110 56.755 58.100 -0.391 0.000 1.200 75 Y CB 1.138 39.131 38.460 -0.778 0.000 1.247 75 Y HN 0.042 nan 8.280 nan 0.000 0.482 76 R N 1.549 122.089 120.500 0.067 0.000 2.343 76 R HA 0.373 4.798 4.340 0.141 0.000 0.320 76 R C -1.215 175.187 176.300 0.169 0.000 0.956 76 R CA -0.778 55.372 56.100 0.083 0.000 0.836 76 R CB 1.040 31.381 30.300 0.068 0.000 1.151 76 R HN 0.790 nan 8.270 nan 0.000 0.450 77 E N 0.022 120.352 120.200 0.216 0.000 6.632 77 E HA -0.158 4.277 4.350 0.141 0.000 0.186 77 E C -0.996 175.744 176.600 0.233 0.000 1.124 77 E CA 0.607 57.129 56.400 0.203 0.000 1.501 77 E CB -0.668 29.113 29.700 0.134 0.000 0.946 77 E HN 0.750 nan 8.360 nan 0.000 0.306 93 I N 0.593 121.189 120.570 0.043 0.000 2.496 93 I HA 0.081 4.336 4.170 0.141 0.000 0.285 93 I C 1.314 177.506 176.117 0.125 0.000 1.080 93 I CA -0.487 60.857 61.300 0.072 0.000 1.404 93 I CB 1.415 39.438 38.000 0.038 0.000 1.403 93 I HN 0.277 nan 8.210 nan 0.000 0.539 94 D N 4.232 124.701 120.400 0.115 0.000 2.127 94 D HA -0.125 4.600 4.640 0.141 0.000 0.190 94 D C 0.324 176.606 176.300 -0.030 0.000 1.000 94 D CA 1.648 55.691 54.000 0.071 0.000 0.839 94 D CB 0.133 41.000 40.800 0.112 0.000 0.955 94 D HN 0.379 nan 8.370 nan 0.000 0.446 95 V N -2.475 117.422 119.914 -0.028 0.000 2.971 95 V HA 0.716 4.920 4.120 0.141 0.000 0.309 95 V C -1.198 175.129 176.094 0.388 0.000 1.130 95 V CA -1.204 61.125 62.300 0.048 0.000 0.964 95 V CB 1.895 33.557 31.823 -0.269 0.000 1.029 95 V HN 0.228 nan 8.190 nan 0.000 0.427 96 Y N -0.140 120.348 120.300 0.314 0.000 2.609 96 Y HA 0.822 5.456 4.550 0.140 0.000 0.336 96 Y C -1.071 174.740 175.900 -0.149 0.000 1.129 96 Y CA -1.305 56.879 58.100 0.140 0.000 1.040 96 Y CB 1.960 40.436 38.460 0.027 0.000 1.310 96 Y HN 0.831 nan 8.280 nan 0.000 0.460 97 K N 1.814 121.866 120.400 -0.581 0.000 2.270 97 K HA 0.434 4.838 4.320 0.141 0.000 0.255 97 K C -1.521 174.991 176.600 -0.147 0.000 0.936 97 K CA -0.629 55.214 56.287 -0.739 0.000 0.809 97 K CB 1.948 33.599 32.500 -1.415 0.000 1.131 97 K HN 0.937 nan 8.250 nan 0.000 0.427 98 E N 3.936 124.172 120.200 0.060 0.000 2.222 98 E HA 0.495 4.929 4.350 0.141 0.000 0.267 98 E C -1.631 175.031 176.600 0.104 0.000 0.884 98 E CA -0.772 55.642 56.400 0.023 0.000 0.764 98 E CB 0.920 30.746 29.700 0.210 0.000 1.169 98 E HN 0.443 nan 8.360 nan 0.000 0.413 99 F N 1.298 121.241 119.950 -0.011 0.000 2.708 99 F HA 0.446 5.057 4.527 0.141 0.000 0.309 99 F C -1.760 174.030 175.800 -0.015 0.000 1.120 99 F CA -1.210 56.780 58.000 -0.017 0.000 0.978 99 F CB 0.227 39.198 39.000 -0.049 0.000 1.283 99 F HN 0.189 nan 8.300 nan 0.000 0.439 100 I N 2.105 122.791 120.570 0.193 0.000 2.395 100 I HA 0.396 4.651 4.170 0.141 0.000 0.289 100 I C -0.349 175.881 176.117 0.189 0.000 1.023 100 I CA 0.130 61.498 61.300 0.113 0.000 1.350 100 I CB 1.329 39.368 38.000 0.066 0.000 1.409 100 I HN 0.738 nan 8.210 nan 0.000 0.507 101 E N 5.862 126.148 120.200 0.144 0.000 2.274 101 E HA 0.296 4.731 4.350 0.141 0.000 0.269 101 E C -0.995 175.648 176.600 0.072 0.000 0.891 101 E CA -0.603 55.883 56.400 0.142 0.000 0.784 101 E CB 0.676 30.517 29.700 0.235 0.000 1.225 101 E HN 0.556 nan 8.360 nan 0.000 0.412 102 N N 2.761 121.492 118.700 0.051 0.000 2.714 102 N HA -0.189 4.636 4.740 0.141 0.000 0.253 102 N C -0.635 174.888 175.510 0.021 0.000 1.024 102 N CA 1.406 54.475 53.050 0.030 0.000 0.726 102 N CB -1.592 36.911 38.487 0.027 0.000 0.908 102 N HN 0.614 nan 8.380 nan 0.000 0.542 103 S N -2.220 113.493 115.700 0.021 0.000 3.521 103 S HA -0.260 4.295 4.470 0.141 0.000 0.328 103 S C 0.085 174.686 174.600 0.001 0.000 1.165 103 S CA 1.515 59.721 58.200 0.011 0.000 0.941 103 S CB -0.780 62.424 63.200 0.006 0.000 0.951 103 S HN 0.713 nan 8.310 nan 0.000 0.539 104 E N -0.598 119.603 120.200 0.000 0.000 2.293 104 E HA 0.595 5.030 4.350 0.141 0.000 0.270 104 E C -0.838 175.733 176.600 -0.047 0.000 0.879 104 E CA -0.921 55.465 56.400 -0.023 0.000 0.756 104 E CB 1.490 31.175 29.700 -0.025 0.000 1.208 104 E HN 0.132 nan 8.360 nan 0.000 0.428 105 L N 3.247 124.423 121.223 -0.078 0.000 2.319 105 L HA 0.315 4.740 4.340 0.141 0.000 0.280 105 L C -0.989 175.747 176.870 -0.223 0.000 1.099 105 L CA 0.361 55.120 54.840 -0.134 0.000 0.828 105 L CB 0.166 42.159 42.059 -0.109 0.000 1.150 105 L HN 0.359 nan 8.230 nan 0.000 0.442 106 K N 6.082 126.224 120.400 -0.431 0.000 2.316 106 K HA 0.625 5.029 4.320 0.141 0.000 0.251 106 K C -0.946 175.211 176.600 -0.738 0.000 0.934 106 K CA -0.863 55.085 56.287 -0.564 0.000 0.802 106 K CB 2.499 34.613 32.500 -0.644 0.000 1.171 106 K HN 0.552 nan 8.250 nan 0.000 0.426 107 R N 1.190 121.425 120.500 -0.442 0.000 2.686 107 R HA 0.515 4.939 4.340 0.141 0.000 0.283 107 R C -1.091 175.093 176.300 -0.193 0.000 0.978 107 R CA -0.919 54.999 56.100 -0.304 0.000 0.897 107 R CB 2.234 32.416 30.300 -0.196 0.000 1.192 107 R HN 0.267 nan 8.270 nan 0.000 0.457 108 V N 1.235 121.071 119.914 -0.129 0.000 2.540 108 V HA 0.653 4.857 4.120 0.141 0.000 0.302 108 V C 0.204 176.329 176.094 0.051 0.000 1.035 108 V CA -0.742 61.533 62.300 -0.041 0.000 0.873 108 V CB 2.011 33.840 31.823 0.009 0.000 0.992 108 V HN 0.954 nan 8.190 nan 0.000 0.428 109 G N 4.015 112.856 108.800 0.068 0.000 2.482 109 G HA2 0.750 4.795 3.960 0.141 0.000 0.317 109 G HA3 0.750 4.795 3.960 0.141 0.000 0.317 109 G C -1.076 173.902 174.900 0.130 0.000 1.241 109 G CA -0.524 44.655 45.100 0.132 0.000 0.967 109 G HN 0.495 nan 8.290 nan 0.000 0.482 110 M N 1.026 120.738 119.600 0.186 0.000 2.470 110 M HA 0.494 5.058 4.480 0.141 0.000 0.285 110 M C -1.822 174.552 176.300 0.123 0.000 1.213 110 M CA -0.449 54.923 55.300 0.120 0.000 0.901 110 M CB 2.423 35.098 32.600 0.124 0.000 1.718 110 M HN 0.581 nan 8.290 nan 0.000 0.469 111 E N 2.773 123.074 120.200 0.169 0.000 2.314 111 E HA 0.411 4.846 4.350 0.141 0.000 0.272 111 E C -2.003 174.825 176.600 0.381 0.000 0.884 111 E CA -0.574 55.995 56.400 0.283 0.000 0.753 111 E CB 3.128 32.963 29.700 0.225 0.000 1.213 111 E HN 0.525 nan 8.360 nan 0.000 0.432 112 F N 3.056 123.198 119.950 0.319 0.000 2.361 112 F HA 0.230 4.839 4.527 0.136 0.000 0.364 112 F C -0.098 175.804 175.800 0.170 0.000 1.117 112 F CA -0.938 57.193 58.000 0.219 0.000 1.071 112 F CB 0.772 39.824 39.000 0.088 0.000 1.188 112 F HN 0.193 nan 8.300 nan 0.000 0.464 113 E N 3.848 124.309 120.200 0.435 0.000 2.217 113 E HA 0.112 4.547 4.350 0.141 0.000 0.279 113 E C 0.851 177.675 176.600 0.373 0.000 1.068 113 E CA 0.232 56.831 56.400 0.330 0.000 0.882 113 E CB 0.702 30.525 29.700 0.205 0.000 1.039 113 E HN 0.696 nan 8.360 nan 0.000 0.418 114 T N -0.763 113.959 114.554 0.281 0.000 3.040 114 T HA 0.281 4.715 4.350 0.141 0.000 0.266 114 T C 0.854 175.632 174.700 0.131 0.000 1.005 114 T CA -0.093 62.134 62.100 0.212 0.000 0.906 114 T CB 0.601 69.543 68.868 0.123 0.000 1.082 114 T HN 0.296 nan 8.240 nan 0.000 0.531 115 G N 2.188 111.061 108.800 0.122 0.000 2.568 115 G HA2 0.530 4.574 3.960 0.141 0.000 0.293 115 G HA3 0.530 4.574 3.960 0.141 0.000 0.293 115 G C -0.185 174.761 174.900 0.076 0.000 1.347 115 G CA -0.920 44.232 45.100 0.087 0.000 1.039 115 G HN 0.522 nan 8.290 nan 0.000 0.523 116 N N -1.518 117.218 118.700 0.060 0.000 2.327 116 N HA 0.137 4.961 4.740 0.141 0.000 0.257 116 N C 1.219 176.761 175.510 0.053 0.000 1.281 116 N CA -0.659 52.421 53.050 0.050 0.000 0.942 116 N CB 0.606 39.116 38.487 0.039 0.000 1.199 116 N HN 0.248 nan 8.380 nan 0.000 0.532 117 I N -0.361 120.238 120.570 0.048 0.000 2.264 117 I HA -0.236 4.018 4.170 0.141 0.000 0.248 117 I C 1.692 177.880 176.117 0.119 0.000 1.111 117 I CA 1.554 62.887 61.300 0.055 0.000 1.382 117 I CB -0.792 37.242 38.000 0.057 0.000 1.060 117 I HN 0.616 nan 8.210 nan 0.000 0.418 118 S N -0.256 115.504 115.700 0.101 0.000 2.382 118 S HA -0.167 4.388 4.470 0.141 0.000 0.228 118 S C 2.139 176.801 174.600 0.103 0.000 1.027 118 S CA 1.482 59.741 58.200 0.099 0.000 0.991 118 S CB -0.400 62.819 63.200 0.032 0.000 0.823 118 S HN 0.538 nan 8.310 nan 0.000 0.469 119 S N 1.500 117.247 115.700 0.078 0.000 2.359 119 S HA -0.098 4.457 4.470 0.141 0.000 0.224 119 S C 2.271 176.921 174.600 0.084 0.000 1.035 119 S CA 1.085 59.332 58.200 0.078 0.000 1.018 119 S CB -0.500 62.746 63.200 0.077 0.000 0.876 119 S HN 0.619 nan 8.310 nan 0.000 0.448 120 A N 1.243 124.100 122.820 0.061 0.000 1.933 120 A HA -0.178 4.226 4.320 0.141 0.000 0.218 120 A C 1.867 179.434 177.584 -0.029 0.000 1.175 120 A CA 1.429 53.481 52.037 0.025 0.000 0.628 120 A CB -0.842 18.142 19.000 -0.027 0.000 0.814 120 A HN 0.575 nan 8.150 nan 0.000 0.444 121 H N -0.966 118.094 119.070 -0.018 0.000 2.326 121 H HA -0.082 4.427 4.556 -0.078 0.000 0.301 121 H C 2.319 177.642 175.328 -0.008 0.000 1.081 121 H CA 1.769 57.781 56.048 -0.061 0.000 1.334 121 H CB -0.134 29.539 29.762 -0.148 0.000 1.385 121 H HN 0.534 nan 8.280 nan 0.000 0.504 122 R N 0.451 121.031 120.500 0.133 0.000 2.096 122 R HA -0.126 4.298 4.340 0.141 0.000 0.235 122 R C 2.648 179.006 176.300 0.096 0.000 1.127 122 R CA 1.427 57.583 56.100 0.093 0.000 0.968 122 R CB -0.078 30.267 30.300 0.075 0.000 0.861 122 R HN 0.100 nan 8.270 nan 0.000 0.440 123 S N 0.252 116.017 115.700 0.108 0.000 2.355 123 S HA -0.189 4.366 4.470 0.141 0.000 0.222 123 S C 1.984 176.683 174.600 0.164 0.000 1.031 123 S CA 1.456 59.734 58.200 0.130 0.000 0.993 123 S CB -0.170 63.117 63.200 0.146 0.000 0.859 123 S HN 0.459 nan 8.310 nan 0.000 0.453 124 M N 1.336 121.039 119.600 0.172 0.000 2.080 124 M HA -0.145 4.419 4.480 0.141 0.000 0.260 124 M C 1.754 178.174 176.300 0.199 0.000 1.068 124 M CA 2.043 57.481 55.300 0.230 0.000 1.109 124 M CB -0.527 32.148 32.600 0.126 0.000 1.342 124 M HN 0.446 nan 8.290 nan 0.000 0.405 125 N N -0.161 118.615 118.700 0.126 0.000 2.188 125 N HA -0.192 4.633 4.740 0.141 0.000 0.184 125 N C 1.713 177.273 175.510 0.082 0.000 1.018 125 N CA 1.182 54.288 53.050 0.094 0.000 0.858 125 N CB -0.152 38.375 38.487 0.067 0.000 0.989 125 N HN 0.385 nan 8.380 nan 0.000 0.426 126 K N 1.529 121.980 120.400 0.085 0.000 2.063 126 K HA -0.110 4.295 4.320 0.141 0.000 0.208 126 K C 1.865 178.496 176.600 0.053 0.000 1.048 126 K CA 0.992 57.314 56.287 0.058 0.000 0.928 126 K CB -0.017 32.522 32.500 0.065 0.000 0.713 126 K HN 0.132 nan 8.250 nan 0.000 0.442 127 L N 0.506 121.792 121.223 0.105 0.000 2.109 127 L HA -0.151 4.273 4.340 0.141 0.000 0.207 127 L C 2.381 179.316 176.870 0.108 0.000 1.086 127 L CA 0.258 55.142 54.840 0.074 0.000 0.760 127 L CB -0.367 41.724 42.059 0.052 0.000 0.910 127 L HN 0.197 nan 8.230 nan 0.000 0.437 128 L N -0.301 121.058 121.223 0.226 0.000 2.079 128 L HA -0.212 4.213 4.340 0.141 0.000 0.210 128 L C 2.306 179.194 176.870 0.030 0.000 1.081 128 L CA 1.621 56.576 54.840 0.192 0.000 0.752 128 L CB -0.606 41.553 42.059 0.167 0.000 0.896 128 L HN 0.153 nan 8.230 nan 0.000 0.433 129 L N -0.936 120.264 121.223 -0.038 0.000 2.109 129 L HA 0.042 4.467 4.340 0.141 0.000 0.207 129 L C 2.332 179.051 176.870 -0.252 0.000 1.086 129 L CA 1.761 56.478 54.840 -0.205 0.000 0.760 129 L CB -1.104 40.834 42.059 -0.202 0.000 0.910 129 L HN 0.252 nan 8.230 nan 0.000 0.437 130 G N -0.411 108.322 108.800 -0.112 0.000 2.440 130 G HA2 -0.254 3.790 3.960 0.141 0.000 0.218 130 G HA3 -0.254 3.790 3.960 0.141 0.000 0.218 130 G C 1.609 176.476 174.900 -0.054 0.000 1.154 130 G CA 1.168 46.224 45.100 -0.073 0.000 0.767 130 G HN 0.406 nan 8.290 nan 0.000 0.552 131 L N -0.167 121.029 121.223 -0.045 0.000 2.027 131 L HA -0.034 4.391 4.340 0.141 0.000 0.206 131 L C 3.004 179.872 176.870 -0.003 0.000 1.074 131 L CA 1.297 56.124 54.840 -0.023 0.000 0.745 131 L CB -0.259 41.806 42.059 0.010 0.000 0.898 131 L HN 0.147 nan 8.230 nan 0.000 0.433 132 K N -0.788 119.598 120.400 -0.022 0.000 2.097 132 K HA -0.176 4.228 4.320 0.141 0.000 0.206 132 K C 1.740 178.403 176.600 0.105 0.000 1.049 132 K CA 1.395 57.687 56.287 0.008 0.000 0.933 132 K CB -0.233 32.241 32.500 -0.043 0.000 0.717 132 K HN 0.527 nan 8.250 nan 0.000 0.442 133 H N -0.965 118.101 119.070 -0.007 0.000 2.547 133 H HA 0.054 4.699 4.556 0.148 0.000 0.266 133 H C 0.887 176.195 175.328 -0.034 0.000 0.988 133 H CA -0.083 55.953 56.048 -0.020 0.000 1.147 133 H CB 0.399 30.147 29.762 -0.023 0.000 1.365 133 H HN 0.457 nan 8.280 nan 0.000 0.589 134 G N 1.514 110.359 108.800 0.076 0.000 2.160 134 G HA2 -0.338 3.707 3.960 0.141 0.000 0.251 134 G HA3 -0.338 3.707 3.960 0.141 0.000 0.251 134 G C 0.710 175.596 174.900 -0.022 0.000 1.008 134 G CA 0.639 45.746 45.100 0.011 0.000 0.724 134 G HN 0.528 nan 8.290 nan 0.000 0.514 135 E N -0.695 119.493 120.200 -0.019 0.000 2.299 135 E HA 0.250 4.685 4.350 0.141 0.000 0.193 135 E C 1.391 177.921 176.600 -0.117 0.000 0.998 135 E CA 1.062 57.420 56.400 -0.070 0.000 0.851 135 E CB 0.156 29.822 29.700 -0.057 0.000 0.795 135 E HN 0.898 nan 8.360 nan 0.000 0.492 136 I N -3.277 117.233 120.570 -0.099 0.000 2.865 136 I HA 0.365 4.619 4.170 0.141 0.000 0.302 136 I C -0.752 175.305 176.117 -0.099 0.000 1.140 136 I CA -0.854 60.376 61.300 -0.118 0.000 1.021 136 I CB 2.409 40.338 38.000 -0.118 0.000 1.233 136 I HN -0.326 nan 8.210 nan 0.000 0.427 137 D N 2.147 122.483 120.400 -0.108 0.000 2.366 137 D HA 0.312 5.036 4.640 0.141 0.000 0.205 137 D C -0.326 175.927 176.300 -0.079 0.000 1.022 137 D CA 0.571 54.520 54.000 -0.085 0.000 0.868 137 D CB 0.837 41.583 40.800 -0.091 0.000 0.953 137 D HN 0.388 nan 8.370 nan 0.000 0.514 138 L N -0.148 121.014 121.223 -0.101 0.000 2.505 138 L HA 0.687 5.111 4.340 0.141 0.000 0.259 138 L C -2.029 174.714 176.870 -0.213 0.000 0.952 138 L CA -0.861 53.900 54.840 -0.133 0.000 0.840 138 L CB 1.812 43.825 42.059 -0.077 0.000 1.358 138 L HN -0.154 nan 8.230 nan 0.000 0.409 139 A N 5.099 127.666 122.820 -0.423 0.000 2.365 139 A HA 0.924 5.328 4.320 0.141 0.000 0.318 139 A C -1.184 175.978 177.584 -0.703 0.000 1.091 139 A CA -0.455 51.183 52.037 -0.665 0.000 0.763 139 A CB 1.050 19.296 19.000 -1.257 0.000 1.248 139 A HN 0.643 nan 8.150 nan 0.000 0.442 140 I N 2.193 122.514 120.570 -0.414 0.000 2.533 140 I HA 0.452 4.707 4.170 0.141 0.000 0.290 140 I C -0.964 175.074 176.117 -0.132 0.000 1.056 140 I CA -0.260 60.899 61.300 -0.235 0.000 1.057 140 I CB 2.078 40.070 38.000 -0.014 0.000 1.240 140 I HN 0.502 nan 8.210 nan 0.000 0.423 141 I N 6.224 126.741 120.570 -0.088 0.000 2.509 141 I HA 0.467 4.722 4.170 0.141 0.000 0.293 141 I C -0.846 175.356 176.117 0.142 0.000 1.020 141 I CA -0.700 60.642 61.300 0.071 0.000 1.088 141 I CB 2.191 40.284 38.000 0.155 0.000 1.267 141 I HN 0.280 nan 8.210 nan 0.000 0.430 142 L N 6.669 127.969 121.223 0.130 0.000 2.329 142 L HA 0.675 5.100 4.340 0.141 0.000 0.279 142 L C -0.629 176.251 176.870 0.016 0.000 1.014 142 L CA -0.480 54.404 54.840 0.074 0.000 0.814 142 L CB 1.773 43.766 42.059 -0.109 0.000 1.257 142 L HN 0.540 nan 8.230 nan 0.000 0.424 143 M N 4.305 123.937 119.600 0.052 0.000 2.470 143 M HA 0.434 4.999 4.480 0.141 0.000 0.285 143 M C -2.742 173.199 176.300 -0.598 0.000 1.213 143 M CA -1.540 53.698 55.300 -0.104 0.000 0.901 143 M CB 3.595 36.264 32.600 0.116 0.000 1.718 143 M HN 0.240 nan 8.290 nan 0.000 0.469 144 P HA 0.288 nan 4.420 nan 0.000 0.278 144 P C -0.827 176.219 177.300 -0.422 0.000 1.238 144 P CA -0.394 62.003 63.100 -1.172 0.000 0.794 144 P CB 0.472 31.781 31.700 -0.652 0.000 0.955 145 I N -0.941 119.433 120.570 -0.326 0.000 3.138 145 I HA 0.181 4.436 4.170 0.141 0.000 0.288 145 I C 1.771 177.876 176.117 -0.020 0.000 1.148 145 I CA -0.638 60.605 61.300 -0.094 0.000 1.315 145 I CB 0.474 38.411 38.000 -0.105 0.000 1.426 145 I HN 0.308 nan 8.210 nan 0.000 0.615 146 K N 1.292 121.710 120.400 0.030 0.000 2.044 146 K HA -0.264 4.140 4.320 0.141 0.000 0.210 146 K C 2.082 178.720 176.600 0.064 0.000 1.049 146 K CA 2.292 58.604 56.287 0.042 0.000 0.927 146 K CB -0.201 32.316 32.500 0.029 0.000 0.713 146 K HN 0.833 nan 8.250 nan 0.000 0.443 147 Q N 0.337 120.167 119.800 0.050 0.000 2.077 147 Q HA -0.231 4.193 4.340 0.141 0.000 0.206 147 Q C 2.129 178.288 176.000 0.264 0.000 0.989 147 Q CA 1.899 57.746 55.803 0.072 0.000 0.853 147 Q CB -0.124 28.634 28.738 0.033 0.000 0.907 147 Q HN 0.350 nan 8.270 nan 0.000 0.418 148 L N 0.223 121.617 121.223 0.286 0.000 2.044 148 L HA 0.045 4.469 4.340 0.141 0.000 0.205 148 L C 2.242 179.281 176.870 0.282 0.000 1.075 148 L CA 2.076 57.145 54.840 0.381 0.000 0.747 148 L CB -0.919 41.253 42.059 0.188 0.000 0.903 148 L HN 0.206 nan 8.230 nan 0.000 0.435 149 A N -1.119 121.782 122.820 0.136 0.000 1.997 149 A HA -0.338 4.067 4.320 0.141 0.000 0.221 149 A C 2.300 179.938 177.584 0.091 0.000 1.172 149 A CA 2.032 54.124 52.037 0.092 0.000 0.645 149 A CB -1.379 17.649 19.000 0.045 0.000 0.813 149 A HN 0.693 nan 8.150 nan 0.000 0.454 150 Y N -1.053 119.220 120.300 -0.045 0.000 2.207 150 Y HA -0.245 4.389 4.550 0.139 0.000 0.287 150 Y C 1.543 177.262 175.900 -0.302 0.000 1.156 150 Y CA 2.003 59.972 58.100 -0.219 0.000 1.182 150 Y CB -0.263 37.977 38.460 -0.366 0.000 0.979 150 Y HN 0.415 nan 8.280 nan 0.000 0.521 151 Y N -0.331 120.065 120.300 0.160 0.000 2.468 151 Y HA 0.240 4.875 4.550 0.142 0.000 0.268 151 Y C 0.325 176.256 175.900 0.052 0.000 1.177 151 Y CA -0.341 57.813 58.100 0.090 0.000 1.265 151 Y CB -0.093 38.506 38.460 0.231 0.000 1.103 151 Y HN -0.073 nan 8.280 nan 0.000 0.522 152 L N -0.902 120.400 121.223 0.132 0.000 2.400 152 L HA 0.301 4.726 4.340 0.141 0.000 0.264 152 L C 0.929 177.821 176.870 0.036 0.000 1.061 152 L CA -0.882 54.018 54.840 0.101 0.000 0.799 152 L CB 0.843 42.972 42.059 0.116 0.000 1.240 152 L HN -0.118 nan 8.230 nan 0.000 0.461 153 T N -0.546 114.031 114.554 0.038 0.000 2.939 153 T HA -0.114 4.321 4.350 0.141 0.000 0.319 153 T C 0.945 175.647 174.700 0.003 0.000 1.082 153 T CA -0.032 62.078 62.100 0.015 0.000 1.133 153 T CB 0.417 69.298 68.868 0.022 0.000 1.019 153 T HN 0.719 nan 8.240 nan 0.000 0.548 154 D N 2.797 123.188 120.400 -0.014 0.000 2.192 154 D HA -0.166 4.559 4.640 0.141 0.000 0.189 154 D C 2.228 178.527 176.300 -0.001 0.000 1.007 154 D CA 1.862 55.850 54.000 -0.020 0.000 0.859 154 D CB 0.008 40.796 40.800 -0.019 0.000 0.936 154 D HN 0.575 nan 8.370 nan 0.000 0.447 155 R N -0.306 120.202 120.500 0.013 0.000 2.103 155 R HA -0.093 4.331 4.340 0.141 0.000 0.234 155 R C 0.784 177.105 176.300 0.034 0.000 1.132 155 R CA 0.685 56.799 56.100 0.024 0.000 0.925 155 R CB -0.831 29.488 30.300 0.032 0.000 0.842 155 R HN 0.129 nan 8.270 nan 0.000 0.430 156 V N 1.934 121.876 119.914 0.047 0.000 2.742 156 V HA -0.178 4.026 4.120 0.141 0.000 0.302 156 V C 0.820 176.944 176.094 0.050 0.000 1.133 156 V CA 0.973 63.311 62.300 0.064 0.000 1.284 156 V CB 0.786 32.661 31.823 0.086 0.000 0.850 156 V HN 0.374 nan 8.190 nan 0.000 0.494 157 T N 5.133 119.720 114.554 0.056 0.000 2.793 157 T HA 0.494 4.928 4.350 0.141 0.000 0.299 157 T C -0.182 174.539 174.700 0.034 0.000 1.038 157 T CA 0.158 62.282 62.100 0.040 0.000 0.948 157 T CB 0.625 69.514 68.868 0.035 0.000 1.231 157 T HN 1.094 nan 8.240 nan 0.000 0.538 158 N N -1.176 117.540 118.700 0.028 0.000 2.610 158 N HA 0.327 5.151 4.740 0.141 0.000 0.264 158 N C 0.133 175.689 175.510 0.076 0.000 1.348 158 N CA -0.856 52.216 53.050 0.036 0.000 0.819 158 N CB 0.341 38.848 38.487 0.034 0.000 1.521 158 N HN 0.424 nan 8.380 nan 0.000 0.497 159 F N 0.687 120.617 119.950 -0.034 0.000 2.063 159 F HA -0.184 4.435 4.527 0.153 0.000 0.298 159 F C 1.771 177.559 175.800 -0.019 0.000 1.109 159 F CA 1.943 59.970 58.000 0.045 0.000 1.212 159 F CB 0.000 39.029 39.000 0.047 0.000 0.973 159 F HN 0.680 nan 8.300 nan 0.000 0.480 160 E N -0.033 120.262 120.200 0.158 0.000 2.153 160 E HA -0.202 4.233 4.350 0.141 0.000 0.194 160 E C 2.057 178.558 176.600 -0.165 0.000 0.988 160 E CA 1.344 57.735 56.400 -0.015 0.000 0.811 160 E CB -0.288 29.444 29.700 0.052 0.000 0.746 160 E HN 0.559 nan 8.360 nan 0.000 0.466 161 E N -0.325 119.812 120.200 -0.105 0.000 2.150 161 E HA -0.127 4.307 4.350 0.141 0.000 0.193 161 E C 1.527 178.042 176.600 -0.143 0.000 0.985 161 E CA 0.504 56.849 56.400 -0.091 0.000 0.814 161 E CB 0.099 29.780 29.700 -0.031 0.000 0.752 161 E HN 0.116 nan 8.360 nan 0.000 0.466 162 L N 0.625 121.696 121.223 -0.254 0.000 2.477 162 L HA 0.047 4.472 4.340 0.141 0.000 0.220 162 L C 1.842 178.233 176.870 -0.799 0.000 1.106 162 L CA 1.082 55.727 54.840 -0.325 0.000 0.851 162 L CB -0.011 41.921 42.059 -0.211 0.000 0.994 162 L HN 0.053 nan 8.230 nan 0.000 0.462 163 E N 0.269 119.726 120.200 -1.238 0.000 2.086 163 E HA -0.249 4.186 4.350 0.141 0.000 0.200 163 E C -0.680 175.074 176.600 -1.409 0.000 1.012 163 E CA 1.865 57.020 56.400 -2.076 0.000 0.812 163 E CB -0.698 28.264 29.700 -1.231 0.000 0.743 163 E HN 0.371 nan 8.360 nan 0.000 0.453 164 P HA -0.154 nan 4.420 nan 0.000 0.221 164 P C 0.113 176.931 177.300 -0.804 0.000 1.145 164 P CA 1.229 63.891 63.100 -0.730 0.000 0.795 164 P CB -0.076 31.207 31.700 -0.695 0.000 0.775 165 Y N -3.636 116.351 120.300 -0.522 0.000 2.466 165 Y HA 0.127 4.821 4.550 0.240 0.000 0.272 165 Y C 1.721 177.413 175.900 -0.346 0.000 1.169 165 Y CA -0.136 57.761 58.100 -0.339 0.000 1.285 165 Y CB -0.684 37.655 38.460 -0.202 0.000 1.078 165 Y HN -0.132 nan 8.280 nan 0.000 0.523 166 F N 0.689 120.237 119.950 -0.670 0.000 2.269 166 F HA -0.191 4.411 4.527 0.125 0.000 0.301 166 F C 2.262 177.762 175.800 -0.499 0.000 1.082 166 F CA 0.917 58.331 58.000 -0.977 0.000 1.360 166 F CB -0.891 36.987 39.000 -1.869 0.000 1.041 166 F HN 0.238 nan 8.300 nan 0.000 0.512 167 E N 0.547 120.627 120.200 -0.199 0.000 2.209 167 E HA -0.195 4.239 4.350 0.141 0.000 0.196 167 E C 2.125 178.746 176.600 0.034 0.000 0.993 167 E CA 0.648 57.028 56.400 -0.034 0.000 0.819 167 E CB -0.178 29.470 29.700 -0.087 0.000 0.745 167 E HN 0.392 nan 8.360 nan 0.000 0.477 168 L N 0.418 121.654 121.223 0.021 0.000 2.456 168 L HA -0.086 4.338 4.340 0.141 0.000 0.224 168 L C 2.422 179.321 176.870 0.048 0.000 1.148 168 L CA 1.366 56.235 54.840 0.049 0.000 0.825 168 L CB -0.406 41.699 42.059 0.077 0.000 0.937 168 L HN 0.296 nan 8.230 nan 0.000 0.450 169 T N -4.596 109.990 114.554 0.053 0.000 3.081 169 T HA 0.042 4.476 4.350 0.141 0.000 0.250 169 T C 0.704 175.502 174.700 0.163 0.000 1.100 169 T CA -0.323 61.810 62.100 0.055 0.000 1.038 169 T CB -0.109 68.683 68.868 -0.128 0.000 0.962 169 T HN 0.200 nan 8.240 nan 0.000 0.516 170 E N 0.933 121.239 120.200 0.177 0.000 2.481 170 E HA 0.355 4.789 4.350 0.141 0.000 0.263 170 E C 1.277 177.947 176.600 0.116 0.000 0.992 170 E CA 1.036 57.535 56.400 0.165 0.000 0.938 170 E CB 0.004 29.793 29.700 0.148 0.000 0.933 170 E HN 0.523 nan 8.360 nan 0.000 0.453 171 G N 2.246 111.106 108.800 0.100 0.000 2.213 171 G HA2 -0.207 3.837 3.960 0.141 0.000 0.226 171 G HA3 -0.207 3.837 3.960 0.141 0.000 0.226 171 G C 0.009 174.958 174.900 0.082 0.000 0.992 171 G CA -0.289 44.857 45.100 0.076 0.000 0.632 171 G HN 0.401 nan 8.290 nan 0.000 0.511 172 Q N -0.069 119.801 119.800 0.116 0.000 2.413 172 Q HA 0.491 4.915 4.340 0.141 0.000 0.276 172 Q C -2.981 173.102 176.000 0.139 0.000 1.099 172 Q CA -1.949 53.929 55.803 0.126 0.000 0.814 172 Q CB 2.391 31.234 28.738 0.176 0.000 1.379 172 Q HN 0.096 nan 8.270 nan 0.000 0.436 173 P HA 0.233 nan 4.420 nan 0.000 0.274 173 P C -1.144 176.173 177.300 0.029 0.000 1.291 173 P CA 0.360 63.475 63.100 0.025 0.000 0.815 173 P CB -0.120 31.562 31.700 -0.031 0.000 0.897 174 F N 3.992 123.901 119.950 -0.068 0.000 2.591 174 F HA 0.572 5.184 4.527 0.142 0.000 0.309 174 F C -0.845 174.853 175.800 -0.170 0.000 1.098 174 F CA -0.834 57.087 58.000 -0.132 0.000 0.937 174 F CB 1.530 40.491 39.000 -0.066 0.000 1.250 174 F HN 0.059 nan 8.300 nan 0.000 0.447 175 I N 4.638 125.177 120.570 -0.052 0.000 2.569 175 I HA 0.381 4.636 4.170 0.141 0.000 0.290 175 I C -1.517 174.520 176.117 -0.132 0.000 1.088 175 I CA -0.591 60.691 61.300 -0.031 0.000 1.047 175 I CB 2.098 40.046 38.000 -0.087 0.000 1.237 175 I HN 0.324 nan 8.210 nan 0.000 0.421 176 F N 6.148 126.180 119.950 0.136 0.000 2.482 176 F HA 0.610 5.210 4.527 0.122 0.000 0.331 176 F C -0.073 175.888 175.800 0.268 0.000 1.115 176 F CA -0.562 57.476 58.000 0.063 0.000 0.955 176 F CB 1.669 40.339 39.000 -0.549 0.000 1.136 176 F HN 0.096 nan 8.300 nan 0.000 0.452 177 I N 2.118 122.945 120.570 0.428 0.000 2.436 177 I HA 0.528 4.782 4.170 0.141 0.000 0.289 177 I C 0.038 176.312 176.117 0.261 0.000 1.010 177 I CA -0.722 60.761 61.300 0.305 0.000 1.098 177 I CB 2.042 40.160 38.000 0.197 0.000 1.266 177 I HN 0.732 nan 8.210 nan 0.000 0.434 178 G N 6.320 115.078 108.800 -0.071 0.000 2.437 178 G HA2 0.602 4.646 3.960 0.141 0.000 0.315 178 G HA3 0.602 4.646 3.960 0.141 0.000 0.315 178 G C -0.864 173.932 174.900 -0.173 0.000 1.210 178 G CA -0.321 44.606 45.100 -0.289 0.000 0.943 178 G HN 0.488 nan 8.290 nan 0.000 0.471 179 F N 1.554 121.424 119.950 -0.133 0.000 2.432 179 F HA 0.789 5.399 4.527 0.140 0.000 0.329 179 F C -0.413 175.335 175.800 -0.087 0.000 1.076 179 F CA -1.796 56.129 58.000 -0.125 0.000 1.018 179 F CB 1.781 40.684 39.000 -0.161 0.000 1.201 179 F HN 0.353 nan 8.300 nan 0.000 0.489 180 N N 0.559 119.350 118.700 0.150 0.000 2.357 180 N HA 0.652 5.477 4.740 0.141 0.000 0.284 180 N C -1.370 174.208 175.510 0.114 0.000 1.236 180 N CA -0.561 52.559 53.050 0.117 0.000 0.774 180 N CB 2.243 40.796 38.487 0.110 0.000 1.534 180 N HN 1.077 nan 8.380 nan 0.000 0.478 181 A N 0.966 123.836 122.820 0.083 0.000 2.332 181 A HA 0.299 4.703 4.320 0.141 0.000 0.258 181 A C 0.741 178.401 177.584 0.128 0.000 1.087 181 A CA -0.005 52.073 52.037 0.069 0.000 0.802 181 A CB 0.149 19.144 19.000 -0.010 0.000 1.042 181 A HN 0.818 nan 8.150 nan 0.000 0.489 182 E N -0.068 120.236 120.200 0.174 0.000 2.216 182 E HA 0.289 4.723 4.350 0.141 0.000 0.192 182 E C 0.519 177.214 176.600 0.158 0.000 0.988 182 E CA 1.235 57.729 56.400 0.156 0.000 0.834 182 E CB 0.171 29.957 29.700 0.144 0.000 0.772 182 E HN 0.778 nan 8.360 nan 0.000 0.479 183 A N -0.380 122.511 122.820 0.118 0.000 2.587 183 A HA 0.639 5.044 4.320 0.141 0.000 0.293 183 A C -1.831 175.762 177.584 0.015 0.000 1.087 183 A CA -0.645 51.477 52.037 0.143 0.000 0.692 183 A CB 0.919 19.981 19.000 0.104 0.000 1.291 183 A HN 0.079 nan 8.150 nan 0.000 0.407 184 Y N 1.226 121.559 120.300 0.055 0.000 2.326 184 Y HA 0.631 5.265 4.550 0.139 0.000 0.329 184 Y C 0.147 176.033 175.900 -0.024 0.000 0.973 184 Y CA -0.647 57.453 58.100 -0.001 0.000 1.162 184 Y CB 2.104 40.543 38.460 -0.034 0.000 1.147 184 Y HN 0.722 nan 8.280 nan 0.000 0.456 185 N N -0.096 118.638 118.700 0.057 0.000 2.331 185 N HA 0.193 5.017 4.740 0.141 0.000 0.280 185 N C -0.164 175.349 175.510 0.006 0.000 1.155 185 N CA -0.319 52.751 53.050 0.033 0.000 0.822 185 N CB 2.116 40.618 38.487 0.026 0.000 1.619 185 N HN 0.471 nan 8.380 nan 0.000 0.476 186 S N 0.203 115.908 115.700 0.008 0.000 2.634 186 S HA 0.009 4.563 4.470 0.141 0.000 0.221 186 S C 0.668 175.273 174.600 0.008 0.000 0.952 186 S CA -0.139 58.065 58.200 0.008 0.000 0.930 186 S CB -0.590 62.620 63.200 0.016 0.000 0.780 186 S HN 0.633 nan 8.310 nan 0.000 0.498 187 N N 1.477 120.178 118.700 0.002 0.000 2.214 187 N HA 0.115 4.940 4.740 0.141 0.000 0.214 187 N C 0.093 175.589 175.510 -0.024 0.000 1.132 187 N CA -0.103 52.942 53.050 -0.009 0.000 0.856 187 N CB 0.160 38.639 38.487 -0.013 0.000 1.020 187 N HN 0.442 nan 8.380 nan 0.000 0.509 188 V N -3.579 116.329 119.914 -0.010 0.000 3.019 188 V HA 0.764 4.968 4.120 0.141 0.000 0.317 188 V C -2.492 173.625 176.094 0.040 0.000 1.094 188 V CA -2.221 60.063 62.300 -0.026 0.000 1.000 188 V CB 1.665 33.476 31.823 -0.020 0.000 1.060 188 V HN -0.092 nan 8.190 nan 0.000 0.443 189 P HA 0.359 nan 4.420 nan 0.000 0.274 189 P C -0.700 176.776 177.300 0.293 0.000 1.256 189 P CA -0.442 62.738 63.100 0.133 0.000 0.795 189 P CB 0.958 32.699 31.700 0.069 0.000 1.038 190 L N 0.560 121.888 121.223 0.174 0.000 2.399 190 L HA 0.367 4.791 4.340 0.141 0.000 0.266 190 L C 0.836 177.716 176.870 0.018 0.000 1.114 190 L CA -0.896 53.995 54.840 0.085 0.000 0.804 190 L CB 0.349 42.433 42.059 0.043 0.000 1.146 190 L HN 0.230 nan 8.230 nan 0.000 0.451 191 I N 3.123 123.569 120.570 -0.206 0.000 2.371 191 I HA 0.210 4.465 4.170 0.141 0.000 0.290 191 I C -2.027 173.991 176.117 -0.165 0.000 1.028 191 I CA -1.802 59.253 61.300 -0.407 0.000 1.345 191 I CB 1.143 38.802 38.000 -0.567 0.000 1.407 191 I HN 0.285 nan 8.210 nan 0.000 0.501 192 P HA 0.099 nan 4.420 nan 0.000 0.269 192 P C -0.961 176.313 177.300 -0.043 0.000 1.209 192 P CA -0.175 62.895 63.100 -0.051 0.000 0.776 192 P CB 0.531 32.212 31.700 -0.032 0.000 0.876 193 K N 1.414 121.802 120.400 -0.020 0.000 2.087 193 K HA 0.642 5.046 4.320 0.141 0.000 0.255 193 K C 0.350 176.946 176.600 -0.007 0.000 0.988 193 K CA -0.353 55.927 56.287 -0.011 0.000 0.915 193 K CB 0.769 33.267 32.500 -0.003 0.000 1.043 193 K HN 0.798 nan 8.250 nan 0.000 0.457 194 G N 0.170 108.967 108.800 -0.005 0.000 2.707 194 G HA2 -0.251 3.793 3.960 0.141 0.000 0.686 194 G HA3 -0.251 3.793 3.960 0.141 0.000 0.686 194 G C 0.435 175.331 174.900 -0.007 0.000 1.315 194 G CA -0.127 44.972 45.100 -0.003 0.000 0.832 194 G HN 0.483 nan 8.290 nan 0.000 0.573 195 S N -0.606 115.092 115.700 -0.004 0.000 2.402 195 S HA -0.092 4.463 4.470 0.141 0.000 0.229 195 S C 1.751 176.352 174.600 0.002 0.000 1.021 195 S CA 2.273 60.470 58.200 -0.005 0.000 0.974 195 S CB -0.250 62.952 63.200 0.004 0.000 0.800 195 S HN 0.974 nan 8.310 nan 0.000 0.484 196 D N -0.186 120.218 120.400 0.007 0.000 2.342 196 D HA 0.245 4.969 4.640 0.141 0.000 0.221 196 D C 1.547 177.853 176.300 0.010 0.000 1.101 196 D CA 0.425 54.432 54.000 0.011 0.000 0.837 196 D CB -0.785 40.022 40.800 0.011 0.000 0.938 196 D HN 0.351 nan 8.370 nan 0.000 0.508 197 G N 0.041 108.844 108.800 0.006 0.000 2.442 197 G HA2 -0.119 3.926 3.960 0.141 0.000 0.219 197 G HA3 -0.119 3.926 3.960 0.141 0.000 0.219 197 G C 0.645 175.551 174.900 0.010 0.000 1.141 197 G CA 0.390 45.491 45.100 0.002 0.000 0.763 197 G HN 0.281 nan 8.290 nan 0.000 0.554 198 M N 0.486 120.101 119.600 0.025 0.000 2.386 198 M HA 0.312 4.876 4.480 0.141 0.000 0.293 198 M C -0.268 176.061 176.300 0.049 0.000 1.120 198 M CA -0.582 54.745 55.300 0.045 0.000 0.909 198 M CB 2.783 35.435 32.600 0.086 0.000 1.661 198 M HN 0.140 nan 8.290 nan 0.000 0.452 199 S N 1.732 117.460 115.700 0.047 0.000 2.624 199 S HA 0.330 4.885 4.470 0.141 0.000 0.263 199 S C 0.664 175.298 174.600 0.057 0.000 1.287 199 S CA -0.559 57.666 58.200 0.043 0.000 0.990 199 S CB 1.207 64.427 63.200 0.034 0.000 0.950 199 S HN 0.773 nan 8.310 nan 0.000 0.561 200 K N 0.410 120.839 120.400 0.048 0.000 2.148 200 K HA -0.035 4.369 4.320 0.141 0.000 0.204 200 K C 2.406 179.040 176.600 0.058 0.000 1.050 200 K CA 1.051 57.369 56.287 0.052 0.000 0.942 200 K CB -0.175 32.349 32.500 0.040 0.000 0.724 200 K HN 0.523 nan 8.250 nan 0.000 0.446 201 R N 0.304 120.834 120.500 0.049 0.000 2.092 201 R HA -0.046 4.378 4.340 0.141 0.000 0.231 201 R C 2.345 178.686 176.300 0.067 0.000 1.119 201 R CA 1.449 57.578 56.100 0.048 0.000 0.970 201 R CB -0.114 30.206 30.300 0.034 0.000 0.864 201 R HN 0.067 nan 8.270 nan 0.000 0.440 202 S N 0.621 116.366 115.700 0.076 0.000 2.387 202 S HA -0.016 4.539 4.470 0.141 0.000 0.226 202 S C 1.890 176.604 174.600 0.191 0.000 1.026 202 S CA 0.676 58.935 58.200 0.099 0.000 0.972 202 S CB -0.002 63.242 63.200 0.072 0.000 0.814 202 S HN 0.162 nan 8.310 nan 0.000 0.477 203 I N 1.946 122.635 120.570 0.198 0.000 2.286 203 I HA -0.077 4.177 4.170 0.141 0.000 0.245 203 I C 2.122 178.359 176.117 0.200 0.000 1.104 203 I CA 1.327 62.788 61.300 0.269 0.000 1.397 203 I CB -0.861 37.235 38.000 0.160 0.000 1.072 203 I HN 0.296 nan 8.210 nan 0.000 0.417 204 K N 0.785 121.258 120.400 0.122 0.000 2.148 204 K HA -0.136 4.268 4.320 0.141 0.000 0.204 204 K C 2.052 178.713 176.600 0.101 0.000 1.050 204 K CA 0.971 57.307 56.287 0.081 0.000 0.942 204 K CB -0.022 32.508 32.500 0.049 0.000 0.724 204 K HN 0.318 nan 8.250 nan 0.000 0.446 205 K N -0.140 120.335 120.400 0.125 0.000 2.097 205 K HA -0.168 4.237 4.320 0.141 0.000 0.205 205 K C 1.887 178.608 176.600 0.201 0.000 1.050 205 K CA 1.067 57.425 56.287 0.119 0.000 0.938 205 K CB -0.147 32.404 32.500 0.084 0.000 0.718 205 K HN 0.232 nan 8.250 nan 0.000 0.442 206 W N 2.990 124.308 121.300 0.030 0.000 2.358 206 W HA -0.147 4.597 4.660 0.140 0.000 0.303 206 W C 1.947 178.490 176.519 0.039 0.000 1.208 206 W CA 1.137 58.513 57.345 0.051 0.000 1.274 206 W CB -0.401 29.120 29.460 0.101 0.000 1.138 206 W HN -0.053 nan 8.180 nan 0.000 0.515 207 K N 0.124 120.603 120.400 0.131 0.000 2.063 207 K HA -0.208 4.196 4.320 0.141 0.000 0.208 207 K C 1.662 178.266 176.600 0.006 0.000 1.048 207 K CA 2.036 58.304 56.287 -0.031 0.000 0.928 207 K CB -0.466 32.010 32.500 -0.040 0.000 0.713 207 K HN -0.067 nan 8.250 nan 0.000 0.442 208 D N 0.827 121.254 120.400 0.045 0.000 2.097 208 D HA -0.151 4.573 4.640 0.141 0.000 0.195 208 D C 1.895 178.219 176.300 0.041 0.000 0.989 208 D CA 0.986 55.004 54.000 0.029 0.000 0.827 208 D CB -0.016 40.802 40.800 0.031 0.000 0.966 208 D HN 0.128 nan 8.370 nan 0.000 0.456 209 K N 0.672 121.123 120.400 0.085 0.000 2.063 209 K HA -0.069 4.336 4.320 0.141 0.000 0.208 209 K C 2.264 178.910 176.600 0.076 0.000 1.048 209 K CA 0.285 56.625 56.287 0.089 0.000 0.928 209 K CB -0.737 31.847 32.500 0.141 0.000 0.713 209 K HN 0.104 nan 8.250 nan 0.000 0.442 210 V N 1.736 121.694 119.914 0.073 0.000 2.407 210 V HA -0.205 3.999 4.120 0.141 0.000 0.248 210 V C 1.683 177.778 176.094 0.003 0.000 1.055 210 V CA 1.771 64.085 62.300 0.023 0.000 1.049 210 V CB -0.336 31.447 31.823 -0.067 0.000 0.662 210 V HN 0.389 nan 8.190 nan 0.000 0.455 211 E N -0.457 119.738 120.200 -0.008 0.000 2.474 211 E HA 0.113 4.548 4.350 0.141 0.000 0.195 211 E C -0.322 176.272 176.600 -0.011 0.000 1.039 211 E CA -0.126 56.262 56.400 -0.020 0.000 0.881 211 E CB 0.053 29.725 29.700 -0.045 0.000 0.970 211 E HN 0.621 nan 8.360 nan 0.000 0.486 212 N N 2.138 120.840 118.700 0.003 0.000 2.663 212 N HA -0.149 4.676 4.740 0.141 0.000 0.263 212 N C -0.774 174.734 175.510 -0.004 0.000 1.109 212 N CA 1.044 54.095 53.050 0.002 0.000 0.701 212 N CB -0.819 37.668 38.487 -0.001 0.000 0.879 212 N HN 0.244 nan 8.380 nan 0.000 0.550 213 K N 0.000 120.400 120.400 -0.000 0.000 2.780 213 K HA 0.000 4.404 4.320 0.141 0.000 0.191 213 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 213 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543