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 2wta_1_A DATA FIRST_RESID 3 DATA SEQUENCE MNKQPQNSAL VVVDVQNGFT PGGNLAVADA DTIIPTINQL AGcFENVVLT DATA SEQUENCE QDWHPDNHIS FAANHPGKQP FETIELDYGS QVLWPKHCIQ GTHDAEFHPD DATA SEQUENCE LNIPTAQLII RKGFHAHIDS YSAFMEADHT TMTGLTGYLK ERGIDTVYVV DATA SEQUENCE GIATDFCVAW TALDAVKQGF KTLVIEDACK GIDLNGSLEQ AWQTMQQQGV DATA SEQUENCE VRIQSTDLLN Ec 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.274 176.300 -0.044 0.000 1.140 3 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 3 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 4 N N 2.312 120.980 118.700 -0.053 0.000 2.895 4 N HA 0.175 4.958 4.740 0.072 0.000 0.277 4 N C -0.977 174.475 175.510 -0.097 0.000 1.185 4 N CA 0.244 53.257 53.050 -0.062 0.000 1.106 4 N CB 0.268 38.722 38.487 -0.055 0.000 1.422 4 N HN 0.417 nan 8.380 nan 0.000 0.521 5 K N 1.017 121.358 120.400 -0.097 0.000 2.230 5 K HA 0.068 4.431 4.320 0.072 0.000 0.253 5 K C 0.517 177.004 176.600 -0.189 0.000 1.008 5 K CA -0.357 55.841 56.287 -0.147 0.000 0.910 5 K CB 0.492 32.935 32.500 -0.096 0.000 0.994 5 K HN 0.445 nan 8.250 nan 0.000 0.495 6 Q N 1.906 121.508 119.800 -0.329 0.000 2.432 6 Q HA 0.092 4.475 4.340 0.072 0.000 0.264 6 Q C -2.026 173.897 176.000 -0.128 0.000 1.035 6 Q CA -1.305 54.307 55.803 -0.319 0.000 0.908 6 Q CB -0.006 28.338 28.738 -0.656 0.000 1.280 6 Q HN 0.431 nan 8.270 nan 0.000 0.455 7 P HA -0.004 nan 4.420 nan 0.000 0.274 7 P C 0.345 177.668 177.300 0.039 0.000 1.260 7 P CA -0.113 62.988 63.100 0.001 0.000 0.793 7 P CB 0.677 32.390 31.700 0.022 0.000 1.048 8 Q N 0.570 120.394 119.800 0.041 0.000 2.364 8 Q HA -0.092 4.291 4.340 0.072 0.000 0.207 8 Q C 1.399 177.447 176.000 0.080 0.000 0.970 8 Q CA 1.036 56.872 55.803 0.055 0.000 0.888 8 Q CB -0.484 28.276 28.738 0.036 0.000 0.951 8 Q HN 0.592 nan 8.270 nan 0.000 0.469 9 N N -0.287 118.468 118.700 0.092 0.000 2.398 9 N HA -0.051 4.732 4.740 0.072 0.000 0.188 9 N C 0.194 175.809 175.510 0.177 0.000 1.122 9 N CA 0.095 53.217 53.050 0.119 0.000 0.866 9 N CB 0.266 38.815 38.487 0.104 0.000 0.970 9 N HN -0.030 nan 8.380 nan 0.000 0.462 10 S N -0.345 115.478 115.700 0.206 0.000 2.638 10 S HA 0.855 5.368 4.470 0.072 0.000 0.298 10 S C -0.494 174.292 174.600 0.311 0.000 1.111 10 S CA -0.702 57.688 58.200 0.317 0.000 1.027 10 S CB 2.357 65.804 63.200 0.413 0.000 1.064 10 S HN 0.383 nan 8.310 nan 0.000 0.525 11 A N 0.844 123.850 122.820 0.311 0.000 2.515 11 A HA 0.704 5.067 4.320 0.072 0.000 0.298 11 A C -1.401 176.133 177.584 -0.083 0.000 1.059 11 A CA -0.738 51.386 52.037 0.144 0.000 0.698 11 A CB 1.367 20.417 19.000 0.083 0.000 1.289 11 A HN 0.995 nan 8.150 nan 0.000 0.404 12 L N 2.236 123.159 121.223 -0.499 0.000 2.275 12 L HA 0.655 5.038 4.340 0.072 0.000 0.288 12 L C -0.857 175.839 176.870 -0.290 0.000 1.046 12 L CA -0.109 54.316 54.840 -0.692 0.000 0.805 12 L CB 1.422 42.774 42.059 -1.178 0.000 1.193 12 L HN 0.410 nan 8.230 nan 0.000 0.426 13 V N 6.372 126.183 119.914 -0.172 0.000 2.328 13 V HA 0.342 4.506 4.120 0.072 0.000 0.278 13 V C -0.266 175.771 176.094 -0.096 0.000 1.021 13 V CA -0.686 61.544 62.300 -0.116 0.000 0.838 13 V CB 1.498 33.276 31.823 -0.075 0.000 0.999 13 V HN 0.499 nan 8.190 nan 0.000 0.447 14 V N 6.356 126.210 119.914 -0.101 0.000 2.334 14 V HA 0.278 4.442 4.120 0.072 0.000 0.267 14 V C 0.130 176.209 176.094 -0.025 0.000 1.040 14 V CA -0.444 61.814 62.300 -0.070 0.000 0.866 14 V CB 1.459 33.224 31.823 -0.097 0.000 1.019 14 V HN 0.605 nan 8.190 nan 0.000 0.468 15 V N 4.924 124.830 119.914 -0.012 0.000 2.385 15 V HA 0.303 4.466 4.120 0.072 0.000 0.269 15 V C 0.303 176.410 176.094 0.022 0.000 1.043 15 V CA -0.401 61.896 62.300 -0.004 0.000 0.906 15 V CB 0.769 32.575 31.823 -0.028 0.000 0.995 15 V HN 0.998 nan 8.190 nan 0.000 0.467 16 D N 2.903 123.355 120.400 0.087 0.000 2.689 16 D HA -0.140 4.543 4.640 0.072 0.000 0.237 16 D C 0.163 176.608 176.300 0.243 0.000 1.148 16 D CA 0.642 54.740 54.000 0.164 0.000 0.656 16 D CB -0.795 40.019 40.800 0.023 0.000 1.050 16 D HN 0.352 nan 8.370 nan 0.000 0.426 17 V N 0.993 121.061 119.914 0.257 0.000 2.071 17 V HA 0.070 4.233 4.120 0.072 0.000 0.254 17 V C 0.838 177.140 176.094 0.347 0.000 1.456 17 V CA 0.321 62.769 62.300 0.246 0.000 1.383 17 V CB 0.056 31.968 31.823 0.148 0.000 1.433 17 V HN 0.134 nan 8.190 nan 0.000 0.499 18 Q N 1.319 121.301 119.800 0.304 0.000 2.416 18 Q HA 0.434 4.818 4.340 0.072 0.000 0.279 18 Q C 0.569 176.631 176.000 0.104 0.000 1.101 18 Q CA -0.939 54.963 55.803 0.165 0.000 0.830 18 Q CB 1.432 30.205 28.738 0.058 0.000 1.402 18 Q HN 0.289 nan 8.270 nan 0.000 0.445 19 N N 0.632 119.310 118.700 -0.037 0.000 2.137 19 N HA -0.154 4.629 4.740 0.072 0.000 0.190 19 N C 1.574 177.027 175.510 -0.096 0.000 1.017 19 N CA 1.640 54.641 53.050 -0.082 0.000 0.859 19 N CB -0.372 37.938 38.487 -0.294 0.000 1.002 19 N HN 0.829 nan 8.380 nan 0.000 0.428 20 G N -0.677 107.967 108.800 -0.261 0.000 2.448 20 G HA2 -0.174 3.830 3.960 0.072 0.000 0.219 20 G HA3 -0.174 3.830 3.960 0.072 0.000 0.219 20 G C 0.739 175.359 174.900 -0.467 0.000 1.127 20 G CA 0.335 45.177 45.100 -0.430 0.000 0.766 20 G HN 0.258 nan 8.290 nan 0.000 0.552 21 F N 1.319 121.274 119.950 0.008 0.000 2.664 21 F HA 0.268 4.835 4.527 0.067 0.000 0.303 21 F C 1.196 177.007 175.800 0.018 0.000 1.092 21 F CA -0.299 57.690 58.000 -0.019 0.000 1.305 21 F CB -0.059 38.911 39.000 -0.051 0.000 1.054 21 F HN -0.027 nan 8.300 nan 0.000 0.565 22 T N -3.058 111.599 114.554 0.173 0.000 2.932 22 T HA 0.509 4.902 4.350 0.072 0.000 0.289 22 T C -2.950 171.831 174.700 0.134 0.000 1.039 22 T CA -2.929 59.271 62.100 0.166 0.000 1.024 22 T CB 1.971 70.992 68.868 0.255 0.000 1.090 22 T HN -0.374 nan 8.240 nan 0.000 0.496 23 P HA 0.219 nan 4.420 nan 0.000 0.261 23 P C 1.158 178.518 177.300 0.099 0.000 1.173 23 P CA 1.603 64.761 63.100 0.097 0.000 0.760 23 P CB -0.014 31.739 31.700 0.089 0.000 0.783 24 G N 1.821 110.663 108.800 0.070 0.000 2.232 24 G HA2 -0.144 3.859 3.960 0.072 0.000 0.226 24 G HA3 -0.144 3.859 3.960 0.072 0.000 0.226 24 G C 0.598 175.527 174.900 0.048 0.000 0.996 24 G CA -0.185 44.949 45.100 0.057 0.000 0.626 24 G HN 0.881 nan 8.290 nan 0.000 0.509 25 G N -0.471 108.354 108.800 0.042 0.000 2.557 25 G HA2 0.469 4.472 3.960 0.072 0.000 0.292 25 G HA3 0.469 4.472 3.960 0.072 0.000 0.292 25 G C 0.702 175.596 174.900 -0.010 0.000 1.237 25 G CA 0.326 45.427 45.100 0.002 0.000 0.978 25 G HN 0.101 nan 8.290 nan 0.000 0.498 26 N N -1.208 117.462 118.700 -0.050 0.000 2.459 26 N HA -0.031 4.752 4.740 0.072 0.000 0.181 26 N C 0.591 176.100 175.510 -0.002 0.000 1.046 26 N CA 0.440 53.468 53.050 -0.036 0.000 0.904 26 N CB 0.183 38.627 38.487 -0.073 0.000 0.964 26 N HN 0.204 nan 8.380 nan 0.000 0.444 27 L N 0.053 121.259 121.223 -0.027 0.000 2.861 27 L HA 0.480 4.863 4.340 0.072 0.000 0.290 27 L C -0.706 176.233 176.870 0.116 0.000 1.346 27 L CA -0.790 54.086 54.840 0.060 0.000 0.779 27 L CB -0.086 41.944 42.059 -0.048 0.000 1.143 27 L HN -0.126 nan 8.230 nan 0.000 0.548 28 A N 0.850 123.727 122.820 0.095 0.000 2.491 28 A HA 0.493 4.856 4.320 0.072 0.000 0.261 28 A C -0.098 177.551 177.584 0.108 0.000 1.101 28 A CA -0.060 52.036 52.037 0.099 0.000 0.772 28 A CB -0.018 19.028 19.000 0.075 0.000 1.043 28 A HN 0.234 nan 8.150 nan 0.000 0.501 29 V N 3.451 123.435 119.914 0.117 0.000 2.406 29 V HA 0.402 4.565 4.120 0.072 0.000 0.272 29 V C 1.069 177.203 176.094 0.066 0.000 1.043 29 V CA -0.181 62.169 62.300 0.083 0.000 0.915 29 V CB 0.584 32.450 31.823 0.072 0.000 0.988 29 V HN 1.097 nan 8.190 nan 0.000 0.466 30 A N 4.135 126.986 122.820 0.052 0.000 2.567 30 A HA 0.240 4.603 4.320 0.072 0.000 0.240 30 A C 1.011 178.620 177.584 0.042 0.000 1.053 30 A CA 0.312 52.376 52.037 0.044 0.000 0.755 30 A CB -0.351 18.670 19.000 0.034 0.000 0.978 30 A HN 1.048 nan 8.150 nan 0.000 0.507 31 D N 0.102 120.525 120.400 0.039 0.000 3.046 31 D HA -0.270 4.414 4.640 0.072 0.000 0.210 31 D C 1.105 177.420 176.300 0.024 0.000 1.124 31 D CA 1.581 55.599 54.000 0.031 0.000 0.986 31 D CB -1.533 39.285 40.800 0.030 0.000 1.118 31 D HN 0.947 nan 8.370 nan 0.000 0.416 32 A N 0.813 123.651 122.820 0.030 0.000 2.067 32 A HA -0.173 4.191 4.320 0.072 0.000 0.219 32 A C 1.860 179.429 177.584 -0.025 0.000 1.158 32 A CA 1.855 53.905 52.037 0.021 0.000 0.661 32 A CB -0.112 18.918 19.000 0.050 0.000 0.801 32 A HN 0.398 nan 8.150 nan 0.000 0.452 33 D N 0.063 120.434 120.400 -0.050 0.000 2.269 33 D HA -0.149 4.535 4.640 0.072 0.000 0.208 33 D C 1.643 177.872 176.300 -0.118 0.000 0.963 33 D CA 1.650 55.546 54.000 -0.174 0.000 0.864 33 D CB -1.309 39.402 40.800 -0.150 0.000 0.936 33 D HN 0.473 nan 8.370 nan 0.000 0.505 34 T N -0.613 113.914 114.554 -0.045 0.000 3.072 34 T HA -0.052 4.341 4.350 0.072 0.000 0.266 34 T C 2.104 176.792 174.700 -0.019 0.000 1.127 34 T CA 0.636 62.723 62.100 -0.022 0.000 1.107 34 T CB -0.855 68.013 68.868 0.001 0.000 0.910 34 T HN 0.505 nan 8.240 nan 0.000 0.513 35 I N -2.028 118.527 120.570 -0.024 0.000 3.578 35 I HA 0.266 4.479 4.170 0.072 0.000 0.295 35 I C 1.982 178.086 176.117 -0.022 0.000 1.280 35 I CA 0.150 61.445 61.300 -0.009 0.000 1.347 35 I CB -0.525 37.479 38.000 0.006 0.000 1.051 35 I HN 0.109 nan 8.210 nan 0.000 0.460 36 I N 2.068 122.606 120.570 -0.054 0.000 2.252 36 I HA -0.081 4.133 4.170 0.072 0.000 0.245 36 I C -0.213 175.888 176.117 -0.027 0.000 1.102 36 I CA 1.297 62.563 61.300 -0.057 0.000 1.385 36 I CB -1.652 36.276 38.000 -0.119 0.000 1.064 36 I HN 0.196 nan 8.210 nan 0.000 0.414 37 P HA -0.138 nan 4.420 nan 0.000 0.216 37 P C 1.620 178.922 177.300 0.002 0.000 1.150 37 P CA 1.577 64.675 63.100 -0.004 0.000 0.837 37 P CB -0.128 31.572 31.700 0.001 0.000 0.786 38 T N -0.594 113.963 114.554 0.005 0.000 2.746 38 T HA -0.095 4.298 4.350 0.072 0.000 0.267 38 T C 1.776 176.487 174.700 0.018 0.000 1.039 38 T CA 1.042 63.152 62.100 0.016 0.000 1.142 38 T CB -0.857 68.025 68.868 0.023 0.000 0.866 38 T HN 0.073 nan 8.240 nan 0.000 0.444 39 I N 1.577 122.151 120.570 0.007 0.000 2.179 39 I HA -0.205 4.008 4.170 0.072 0.000 0.242 39 I C 2.414 178.527 176.117 -0.007 0.000 1.088 39 I CA 0.979 62.277 61.300 -0.002 0.000 1.357 39 I CB -0.397 37.593 38.000 -0.018 0.000 1.051 39 I HN 0.176 nan 8.210 nan 0.000 0.409 40 N N 0.558 119.253 118.700 -0.010 0.000 2.104 40 N HA -0.259 4.524 4.740 0.072 0.000 0.190 40 N C 1.780 177.292 175.510 0.004 0.000 1.024 40 N CA 1.291 54.334 53.050 -0.011 0.000 0.853 40 N CB -0.385 38.096 38.487 -0.009 0.000 1.008 40 N HN 0.472 nan 8.380 nan 0.000 0.424 41 Q N 0.404 120.212 119.800 0.012 0.000 2.079 41 Q HA 0.014 4.397 4.340 0.072 0.000 0.200 41 Q C 2.120 178.143 176.000 0.038 0.000 0.974 41 Q CA 0.748 56.562 55.803 0.019 0.000 0.840 41 Q CB -0.026 28.722 28.738 0.015 0.000 0.898 41 Q HN 0.303 nan 8.270 nan 0.000 0.430 42 L N 0.280 121.537 121.223 0.057 0.000 2.042 42 L HA -0.207 4.176 4.340 0.072 0.000 0.210 42 L C 2.560 179.549 176.870 0.198 0.000 1.076 42 L CA 1.139 56.052 54.840 0.121 0.000 0.749 42 L CB -0.599 41.533 42.059 0.122 0.000 0.893 42 L HN 0.311 nan 8.230 nan 0.000 0.432 43 A N 0.185 123.065 122.820 0.100 0.000 1.933 43 A HA -0.149 4.214 4.320 0.072 0.000 0.218 43 A C 2.370 180.027 177.584 0.121 0.000 1.175 43 A CA 1.661 53.750 52.037 0.086 0.000 0.628 43 A CB -1.225 17.768 19.000 -0.012 0.000 0.814 43 A HN 0.467 nan 8.150 nan 0.000 0.444 44 G N -1.357 107.485 108.800 0.070 0.000 2.470 44 G HA2 -0.197 3.806 3.960 0.072 0.000 0.220 44 G HA3 -0.197 3.806 3.960 0.072 0.000 0.220 44 G C 1.257 176.176 174.900 0.032 0.000 1.121 44 G CA 1.281 46.405 45.100 0.041 0.000 0.766 44 G HN 0.538 nan 8.290 nan 0.000 0.553 45 c N -0.295 118.329 118.600 0.041 0.000 2.626 45 c HA 0.456 5.070 4.570 0.072 0.000 0.266 45 c C 0.285 174.226 174.090 -0.247 0.000 1.317 45 c CA -0.884 55.384 56.329 -0.102 0.000 1.716 45 c CB -1.412 40.997 42.510 -0.169 0.000 1.819 45 c HN 0.204 nan 8.230 nan 0.000 0.578 46 F N 0.882 120.786 119.950 -0.077 0.000 2.480 46 F HA 0.269 4.842 4.527 0.076 0.000 0.329 46 F C 1.275 177.051 175.800 -0.041 0.000 1.091 46 F CA -0.478 57.478 58.000 -0.074 0.000 0.972 46 F CB 0.950 39.900 39.000 -0.082 0.000 1.150 46 F HN 0.069 nan 8.300 nan 0.000 0.467 47 E N 0.882 121.161 120.200 0.132 0.000 2.107 47 E HA -0.072 4.322 4.350 0.072 0.000 0.191 47 E C -0.210 176.456 176.600 0.110 0.000 0.982 47 E CA 0.843 57.296 56.400 0.089 0.000 0.809 47 E CB 0.078 29.812 29.700 0.057 0.000 0.756 47 E HN 0.421 nan 8.360 nan 0.000 0.459 48 N N 0.752 119.547 118.700 0.158 0.000 2.407 48 N HA 0.272 5.055 4.740 0.072 0.000 0.277 48 N C -1.131 174.418 175.510 0.065 0.000 0.995 48 N CA -0.184 52.933 53.050 0.112 0.000 0.903 48 N CB 2.582 41.139 38.487 0.117 0.000 1.218 48 N HN -0.189 nan 8.380 nan 0.000 0.487 49 V N 1.847 121.771 119.914 0.016 0.000 2.623 49 V HA 0.437 4.601 4.120 0.072 0.000 0.304 49 V C -0.249 175.809 176.094 -0.061 0.000 1.054 49 V CA -0.790 61.471 62.300 -0.066 0.000 0.882 49 V CB 2.290 34.066 31.823 -0.078 0.000 1.002 49 V HN 0.293 nan 8.190 nan 0.000 0.424 50 V N 5.880 125.737 119.914 -0.095 0.000 2.555 50 V HA 0.558 4.721 4.120 0.072 0.000 0.302 50 V C -0.337 175.676 176.094 -0.135 0.000 1.038 50 V CA -0.552 61.678 62.300 -0.116 0.000 0.887 50 V CB 1.944 33.690 31.823 -0.129 0.000 0.991 50 V HN 0.659 nan 8.190 nan 0.000 0.434 51 L N 3.288 124.432 121.223 -0.131 0.000 2.325 51 L HA 0.661 5.044 4.340 0.072 0.000 0.278 51 L C 0.115 176.973 176.870 -0.019 0.000 1.023 51 L CA -0.241 54.546 54.840 -0.088 0.000 0.811 51 L CB 1.917 43.870 42.059 -0.177 0.000 1.249 51 L HN 0.598 nan 8.230 nan 0.000 0.431 52 T N 1.650 116.223 114.554 0.032 0.000 2.888 52 T HA 0.383 4.776 4.350 0.072 0.000 0.284 52 T C -0.977 173.782 174.700 0.099 0.000 1.017 52 T CA -0.384 61.725 62.100 0.015 0.000 1.022 52 T CB 1.618 70.458 68.868 -0.047 0.000 1.013 52 T HN 0.650 nan 8.240 nan 0.000 0.465 53 Q N 2.934 122.738 119.800 0.007 0.000 2.275 53 Q HA 0.297 4.680 4.340 0.072 0.000 0.266 53 Q C -1.523 174.489 176.000 0.020 0.000 1.002 53 Q CA -0.761 55.018 55.803 -0.041 0.000 0.761 53 Q CB 1.357 29.930 28.738 -0.274 0.000 1.255 53 Q HN 0.608 nan 8.270 nan 0.000 0.446 54 D N 2.642 123.088 120.400 0.077 0.000 2.455 54 D HA 0.020 4.703 4.640 0.072 0.000 0.241 54 D C -1.315 174.986 176.300 0.001 0.000 1.138 54 D CA 0.830 54.822 54.000 -0.014 0.000 0.877 54 D CB 0.506 41.404 40.800 0.162 0.000 1.187 54 D HN 0.519 nan 8.370 nan 0.000 0.451 55 W N 5.932 126.937 121.300 -0.490 0.000 1.752 55 W HA 0.063 4.800 4.660 0.130 0.000 0.308 55 W C -1.122 175.239 176.519 -0.264 0.000 0.978 55 W CA -0.440 56.731 57.345 -0.289 0.000 1.401 55 W CB 0.242 29.622 29.460 -0.133 0.000 1.522 55 W HN 0.447 nan 8.180 nan 0.000 0.359 56 H N 2.951 121.843 119.070 -0.296 0.000 2.487 56 H HA 0.327 4.930 4.556 0.079 0.000 0.333 56 H C -1.902 173.244 175.328 -0.302 0.000 1.114 56 H CA -1.701 54.123 56.048 -0.373 0.000 1.310 56 H CB 1.291 30.774 29.762 -0.464 0.000 1.462 56 H HN 0.038 nan 8.280 nan 0.000 0.516 57 P HA -0.021 nan 4.420 nan 0.000 0.274 57 P C 0.564 177.862 177.300 -0.002 0.000 1.246 57 P CA -0.185 62.875 63.100 -0.066 0.000 0.795 57 P CB 1.361 33.045 31.700 -0.027 0.000 1.006 58 D N 1.210 121.619 120.400 0.015 0.000 2.149 58 D HA -0.202 4.481 4.640 0.072 0.000 0.198 58 D C 1.184 177.552 176.300 0.114 0.000 0.990 58 D CA 1.367 55.431 54.000 0.107 0.000 0.839 58 D CB -0.350 40.468 40.800 0.030 0.000 0.948 58 D HN 0.365 nan 8.370 nan 0.000 0.460 59 N N -0.161 118.528 118.700 -0.019 0.000 2.375 59 N HA -0.125 4.658 4.740 0.072 0.000 0.220 59 N C -0.168 175.199 175.510 -0.238 0.000 1.170 59 N CA -0.032 52.961 53.050 -0.095 0.000 0.833 59 N CB -0.838 37.580 38.487 -0.115 0.000 1.069 59 N HN 0.363 nan 8.380 nan 0.000 0.479 60 H N 0.794 119.567 119.070 -0.494 0.000 2.848 60 H HA 0.037 4.639 4.556 0.077 0.000 0.341 60 H C 1.088 176.063 175.328 -0.590 0.000 1.060 60 H CA 0.136 55.750 56.048 -0.722 0.000 1.444 60 H CB 1.354 30.359 29.762 -1.261 0.000 1.446 60 H HN 0.123 nan 8.280 nan 0.000 0.583 61 I N 3.436 123.453 120.570 -0.922 0.000 2.454 61 I HA -0.263 3.950 4.170 0.072 0.000 0.254 61 I C 2.151 178.227 176.117 -0.069 0.000 1.156 61 I CA 1.429 62.510 61.300 -0.364 0.000 1.433 61 I CB -0.012 37.840 38.000 -0.247 0.000 1.082 61 I HN 0.585 nan 8.210 nan 0.000 0.432 62 S N 0.122 115.715 115.700 -0.178 0.000 2.561 62 S HA 0.008 4.522 4.470 0.072 0.000 0.225 62 S C 0.554 175.389 174.600 0.391 0.000 0.977 62 S CA -0.137 58.184 58.200 0.202 0.000 0.926 62 S CB -0.509 62.919 63.200 0.381 0.000 0.769 62 S HN 0.177 nan 8.310 nan 0.000 0.533 63 F N 2.040 122.091 119.950 0.169 0.000 2.424 63 F HA 0.684 5.251 4.527 0.067 0.000 0.356 63 F C 1.541 177.425 175.800 0.139 0.000 1.110 63 F CA -1.828 56.248 58.000 0.127 0.000 1.161 63 F CB 0.217 39.238 39.000 0.036 0.000 1.115 63 F HN 0.139 nan 8.300 nan 0.000 0.507 64 A N 3.572 126.540 122.820 0.246 0.000 1.948 64 A HA -0.153 4.210 4.320 0.072 0.000 0.220 64 A C 2.280 179.951 177.584 0.144 0.000 1.177 64 A CA 1.983 54.098 52.037 0.131 0.000 0.636 64 A CB -0.994 17.997 19.000 -0.014 0.000 0.815 64 A HN 0.813 nan 8.150 nan 0.000 0.449 65 A N -0.268 122.623 122.820 0.118 0.000 2.076 65 A HA -0.147 4.216 4.320 0.072 0.000 0.220 65 A C 1.498 179.117 177.584 0.058 0.000 1.160 65 A CA 1.522 53.601 52.037 0.069 0.000 0.653 65 A CB -0.450 18.570 19.000 0.033 0.000 0.801 65 A HN 0.546 nan 8.150 nan 0.000 0.455 66 N N 0.180 118.920 118.700 0.066 0.000 2.276 66 N HA 0.058 4.841 4.740 0.072 0.000 0.212 66 N C -0.753 174.533 175.510 -0.373 0.000 1.127 66 N CA 0.242 53.219 53.050 -0.123 0.000 0.834 66 N CB 0.097 38.486 38.487 -0.164 0.000 1.014 66 N HN 0.535 nan 8.380 nan 0.000 0.491 67 H N 0.526 119.599 119.070 0.004 0.000 3.078 67 H HA 0.224 4.822 4.556 0.071 0.000 0.319 67 H C -2.427 172.895 175.328 -0.009 0.000 0.995 67 H CA -1.362 54.680 56.048 -0.010 0.000 1.417 67 H CB 2.168 31.919 29.762 -0.019 0.000 1.598 67 H HN -0.004 nan 8.280 nan 0.000 0.515 68 P HA 0.009 nan 4.420 nan 0.000 0.264 68 P C 1.051 178.378 177.300 0.045 0.000 1.193 68 P CA 0.824 63.949 63.100 0.042 0.000 0.763 68 P CB 0.750 32.463 31.700 0.022 0.000 0.810 69 G N 1.560 110.378 108.800 0.030 0.000 2.162 69 G HA2 -0.202 3.801 3.960 0.072 0.000 0.260 69 G HA3 -0.202 3.801 3.960 0.072 0.000 0.260 69 G C 0.059 174.969 174.900 0.016 0.000 0.976 69 G CA 0.048 45.160 45.100 0.020 0.000 0.655 69 G HN 0.584 nan 8.290 nan 0.000 0.533 70 K N 0.063 120.479 120.400 0.026 0.000 2.156 70 K HA 0.693 5.056 4.320 0.072 0.000 0.254 70 K C 0.027 176.626 176.600 -0.001 0.000 0.950 70 K CA -0.591 55.698 56.287 0.003 0.000 0.849 70 K CB 1.634 34.129 32.500 -0.008 0.000 1.100 70 K HN 0.208 nan 8.250 nan 0.000 0.434 71 Q N 0.943 120.728 119.800 -0.024 0.000 2.399 71 Q HA 0.471 4.854 4.340 0.072 0.000 0.276 71 Q C -2.425 173.522 176.000 -0.088 0.000 1.098 71 Q CA -2.224 53.561 55.803 -0.029 0.000 0.827 71 Q CB 1.742 30.480 28.738 -0.000 0.000 1.386 71 Q HN 0.232 nan 8.270 nan 0.000 0.443 72 P HA 0.002 nan 4.420 nan 0.000 0.265 72 P C -0.609 176.476 177.300 -0.359 0.000 1.187 72 P CA 0.399 63.249 63.100 -0.417 0.000 0.766 72 P CB 0.121 31.510 31.700 -0.517 0.000 0.820 73 F N -1.640 118.176 119.950 -0.223 0.000 2.656 73 F HA -0.217 4.353 4.527 0.071 0.000 0.381 73 F C 0.816 176.482 175.800 -0.224 0.000 0.603 73 F CA 0.739 58.560 58.000 -0.297 0.000 1.335 73 F CB -2.265 36.631 39.000 -0.174 0.000 1.836 73 F HN 0.342 nan 8.300 nan 0.000 0.290 74 E N 0.488 120.629 120.200 -0.099 0.000 2.342 74 E HA 0.518 4.911 4.350 0.072 0.000 0.257 74 E C 0.748 177.263 176.600 -0.142 0.000 1.150 74 E CA 0.177 56.526 56.400 -0.085 0.000 0.926 74 E CB 0.913 30.570 29.700 -0.071 0.000 1.074 74 E HN 0.244 nan 8.360 nan 0.000 0.449 75 T N -1.274 113.222 114.554 -0.097 0.000 2.912 75 T HA 0.700 5.093 4.350 0.072 0.000 0.288 75 T C -0.340 174.295 174.700 -0.108 0.000 1.030 75 T CA -0.833 61.211 62.100 -0.094 0.000 1.020 75 T CB 1.008 69.859 68.868 -0.027 0.000 1.056 75 T HN 0.434 nan 8.240 nan 0.000 0.480 76 I N 0.479 120.971 120.570 -0.130 0.000 2.769 76 I HA 0.418 4.631 4.170 0.072 0.000 0.298 76 I C -1.068 174.975 176.117 -0.124 0.000 1.128 76 I CA -0.916 60.290 61.300 -0.157 0.000 1.031 76 I CB 2.187 40.008 38.000 -0.299 0.000 1.235 76 I HN 0.634 nan 8.210 nan 0.000 0.423 77 E N 7.402 127.539 120.200 -0.104 0.000 2.105 77 E HA 0.389 4.782 4.350 0.072 0.000 0.285 77 E C -0.800 175.713 176.600 -0.145 0.000 1.055 77 E CA -0.166 56.177 56.400 -0.095 0.000 0.843 77 E CB 1.207 30.874 29.700 -0.056 0.000 1.067 77 E HN 0.462 nan 8.360 nan 0.000 0.398 78 L N 1.673 122.753 121.223 -0.238 0.000 2.376 78 L HA 0.252 4.636 4.340 0.072 0.000 0.267 78 L C 1.398 178.097 176.870 -0.284 0.000 1.035 78 L CA -0.954 53.683 54.840 -0.339 0.000 0.800 78 L CB 0.641 42.288 42.059 -0.687 0.000 1.290 78 L HN 0.284 nan 8.230 nan 0.000 0.462 79 D N 0.025 120.287 120.400 -0.230 0.000 2.149 79 D HA -0.236 4.447 4.640 0.072 0.000 0.194 79 D C 1.474 177.769 176.300 -0.009 0.000 1.001 79 D CA 2.025 55.975 54.000 -0.082 0.000 0.849 79 D CB -0.141 40.651 40.800 -0.014 0.000 0.939 79 D HN 0.621 nan 8.370 nan 0.000 0.449 80 Y N -0.829 119.499 120.300 0.046 0.000 2.490 80 Y HA 0.481 5.074 4.550 0.073 0.000 0.281 80 Y C 1.088 177.052 175.900 0.108 0.000 1.174 80 Y CA -0.064 58.081 58.100 0.075 0.000 1.295 80 Y CB -0.065 38.438 38.460 0.072 0.000 1.062 80 Y HN 0.022 nan 8.280 nan 0.000 0.522 81 G N -0.081 108.752 108.800 0.055 0.000 2.318 81 G HA2 -0.079 3.924 3.960 0.072 0.000 0.367 81 G HA3 -0.079 3.924 3.960 0.072 0.000 0.367 81 G C -1.204 173.723 174.900 0.044 0.000 1.260 81 G CA -0.619 44.545 45.100 0.106 0.000 1.055 81 G HN 0.437 nan 8.290 nan 0.000 0.484 82 S N -0.488 115.289 115.700 0.128 0.000 2.549 82 S HA 0.515 5.028 4.470 0.072 0.000 0.279 82 S C 0.043 174.754 174.600 0.184 0.000 1.321 82 S CA 0.779 59.046 58.200 0.111 0.000 1.054 82 S CB 1.150 64.433 63.200 0.137 0.000 0.899 82 S HN 1.058 nan 8.310 nan 0.000 0.497 83 Q N 4.079 123.932 119.800 0.089 0.000 2.310 83 Q HA 0.490 4.873 4.340 0.072 0.000 0.270 83 Q C -1.405 174.622 176.000 0.045 0.000 1.025 83 Q CA -0.651 55.232 55.803 0.133 0.000 0.772 83 Q CB 1.612 30.372 28.738 0.037 0.000 1.253 83 Q HN 0.518 nan 8.270 nan 0.000 0.450 84 V N 5.380 125.352 119.914 0.096 0.000 2.637 84 V HA 0.204 4.367 4.120 0.072 0.000 0.296 84 V C 0.225 176.048 176.094 -0.452 0.000 1.046 84 V CA -0.145 62.023 62.300 -0.220 0.000 1.066 84 V CB 0.483 32.090 31.823 -0.360 0.000 0.968 84 V HN 0.756 nan 8.190 nan 0.000 0.483 85 L N 4.377 125.282 121.223 -0.531 0.000 2.325 85 L HA 0.508 4.891 4.340 0.072 0.000 0.279 85 L C -0.603 175.858 176.870 -0.682 0.000 1.054 85 L CA -0.187 54.408 54.840 -0.407 0.000 0.804 85 L CB 1.312 43.233 42.059 -0.229 0.000 1.200 85 L HN 0.626 nan 8.230 nan 0.000 0.436 86 W N 1.988 123.255 121.300 -0.056 0.000 2.820 86 W HA 0.492 5.200 4.660 0.080 0.000 0.350 86 W C -2.260 174.152 176.519 -0.179 0.000 1.116 86 W CA -1.915 55.301 57.345 -0.215 0.000 1.146 86 W CB 0.536 30.031 29.460 0.058 0.000 1.433 86 W HN 0.194 nan 8.180 nan 0.000 0.561 87 P HA -0.005 nan 4.420 nan 0.000 0.268 87 P C -0.566 176.661 177.300 -0.123 0.000 1.208 87 P CA -0.160 62.904 63.100 -0.060 0.000 0.777 87 P CB 0.475 32.161 31.700 -0.023 0.000 0.875 88 K N 2.951 123.068 120.400 -0.473 0.000 2.451 88 K HA 0.085 4.448 4.320 0.072 0.000 0.280 88 K C 0.451 176.702 176.600 -0.581 0.000 1.020 88 K CA 0.488 56.067 56.287 -1.181 0.000 1.008 88 K CB -0.165 31.793 32.500 -0.903 0.000 0.917 88 K HN 0.784 nan 8.250 nan 0.000 0.478 89 H N -1.392 117.304 119.070 -0.623 0.000 3.046 89 H HA 0.138 4.736 4.556 0.070 0.000 0.363 89 H C -0.327 174.960 175.328 -0.068 0.000 1.203 89 H CA -0.941 54.949 56.048 -0.262 0.000 1.169 89 H CB 0.676 30.307 29.762 -0.219 0.000 1.851 89 H HN 0.733 nan 8.280 nan 0.000 0.546 90 C N 2.233 121.436 119.300 -0.161 0.000 4.235 90 C HA -0.184 4.319 4.460 0.072 0.000 0.301 90 C C 1.002 175.871 174.990 -0.201 0.000 1.409 90 C CA 0.208 59.119 59.018 -0.178 0.000 2.024 90 C CB -3.249 24.417 27.740 -0.124 0.000 1.286 90 C HN 0.592 nan 8.230 nan 0.000 0.746 91 I N 0.918 121.370 120.570 -0.197 0.000 2.556 91 I HA 0.058 4.271 4.170 0.072 0.000 0.284 91 I C 1.145 176.956 176.117 -0.511 0.000 1.114 91 I CA 0.430 61.590 61.300 -0.233 0.000 1.418 91 I CB 0.513 38.435 38.000 -0.130 0.000 1.394 91 I HN 0.412 nan 8.210 nan 0.000 0.552 92 Q N 4.855 124.167 119.800 -0.814 0.000 2.398 92 Q HA 0.022 4.405 4.340 0.072 0.000 0.329 92 Q C 1.215 176.740 176.000 -0.792 0.000 1.079 92 Q CA 1.028 55.946 55.803 -1.475 0.000 1.041 92 Q CB 0.102 28.111 28.738 -1.215 0.000 1.084 92 Q HN 1.043 nan 8.270 nan 0.000 0.386 93 G N 1.838 110.222 108.800 -0.693 0.000 2.179 93 G HA2 -0.313 3.690 3.960 0.072 0.000 0.260 93 G HA3 -0.313 3.690 3.960 0.072 0.000 0.260 93 G C 0.291 175.124 174.900 -0.111 0.000 0.977 93 G CA 0.322 45.321 45.100 -0.168 0.000 0.641 93 G HN 0.771 nan 8.290 nan 0.000 0.533 94 T N -3.655 110.797 114.554 -0.171 0.000 2.927 94 T HA 0.577 4.970 4.350 0.072 0.000 0.281 94 T C 1.070 175.748 174.700 -0.038 0.000 0.998 94 T CA 0.552 62.600 62.100 -0.087 0.000 1.019 94 T CB 1.766 70.567 68.868 -0.111 0.000 1.061 94 T HN 0.444 nan 8.240 nan 0.000 0.518 95 H N 0.241 119.264 119.070 -0.077 0.000 2.352 95 H HA -0.117 4.487 4.556 0.081 0.000 0.299 95 H C 1.745 177.023 175.328 -0.083 0.000 1.097 95 H CA 2.493 58.501 56.048 -0.066 0.000 1.311 95 H CB -0.416 29.309 29.762 -0.062 0.000 1.377 95 H HN 0.852 nan 8.280 nan 0.000 0.504 96 D N -0.539 119.819 120.400 -0.070 0.000 2.149 96 D HA -0.123 4.561 4.640 0.072 0.000 0.198 96 D C 1.988 178.157 176.300 -0.219 0.000 0.990 96 D CA 1.388 55.300 54.000 -0.147 0.000 0.839 96 D CB -0.315 40.412 40.800 -0.122 0.000 0.948 96 D HN 0.556 nan 8.370 nan 0.000 0.460 97 A N -0.174 122.536 122.820 -0.183 0.000 2.169 97 A HA 0.049 4.412 4.320 0.072 0.000 0.212 97 A C 0.834 178.336 177.584 -0.136 0.000 1.153 97 A CA 0.144 52.105 52.037 -0.128 0.000 0.756 97 A CB -0.183 18.755 19.000 -0.104 0.000 0.813 97 A HN 0.215 nan 8.150 nan 0.000 0.471 98 E N -0.607 119.476 120.200 -0.195 0.000 2.418 98 E HA 0.232 4.625 4.350 0.072 0.000 0.261 98 E C -0.946 175.511 176.600 -0.238 0.000 1.070 98 E CA -0.463 55.799 56.400 -0.230 0.000 0.931 98 E CB 0.266 29.843 29.700 -0.204 0.000 0.954 98 E HN 0.399 nan 8.360 nan 0.000 0.439 99 F N 1.481 121.413 119.950 -0.030 0.000 2.563 99 F HA -0.059 4.407 4.527 -0.101 0.000 0.363 99 F C 1.383 177.179 175.800 -0.007 0.000 1.123 99 F CA 0.294 58.294 58.000 0.001 0.000 1.307 99 F CB 0.077 39.078 39.000 0.002 0.000 1.115 99 F HN 0.404 nan 8.300 nan 0.000 0.592 100 H N 5.702 124.878 119.070 0.177 0.000 3.001 100 H HA -0.011 4.586 4.556 0.069 0.000 0.334 100 H C -1.525 173.852 175.328 0.082 0.000 1.034 100 H CA -1.033 55.066 56.048 0.086 0.000 1.420 100 H CB 1.218 31.031 29.762 0.085 0.000 1.405 100 H HN 0.285 nan 8.280 nan 0.000 0.593 101 P HA -0.105 nan 4.420 nan 0.000 0.222 101 P C 0.609 177.996 177.300 0.145 0.000 1.147 101 P CA 0.908 64.016 63.100 0.014 0.000 0.790 101 P CB 0.425 32.083 31.700 -0.069 0.000 0.780 102 D N -0.754 119.869 120.400 0.371 0.000 2.317 102 D HA -0.002 4.681 4.640 0.072 0.000 0.211 102 D C 0.818 177.196 176.300 0.130 0.000 0.966 102 D CA 0.184 54.327 54.000 0.238 0.000 0.876 102 D CB -0.446 40.489 40.800 0.224 0.000 0.927 102 D HN 0.137 nan 8.370 nan 0.000 0.519 103 L N 1.524 122.833 121.223 0.143 0.000 2.462 103 L HA 0.162 4.545 4.340 0.072 0.000 0.272 103 L C -0.216 176.647 176.870 -0.010 0.000 1.166 103 L CA 0.251 55.111 54.840 0.033 0.000 0.880 103 L CB 0.265 42.331 42.059 0.013 0.000 1.142 103 L HN -0.220 nan 8.230 nan 0.000 0.473 104 N N 5.716 124.395 118.700 -0.036 0.000 2.675 104 N HA 0.331 5.114 4.740 0.072 0.000 0.254 104 N C -1.456 174.020 175.510 -0.057 0.000 1.224 104 N CA -0.247 52.780 53.050 -0.039 0.000 0.777 104 N CB 0.286 38.767 38.487 -0.010 0.000 1.256 104 N HN 0.550 nan 8.380 nan 0.000 0.531 105 I N 3.701 124.214 120.570 -0.094 0.000 2.862 105 I HA 0.301 4.515 4.170 0.072 0.000 0.285 105 I C -1.409 174.653 176.117 -0.091 0.000 1.339 105 I CA -1.418 59.826 61.300 -0.093 0.000 1.002 105 I CB 1.667 39.589 38.000 -0.130 0.000 1.618 105 I HN 0.216 nan 8.210 nan 0.000 0.593 106 P HA -0.135 nan 4.420 nan 0.000 0.222 106 P C 1.383 178.657 177.300 -0.042 0.000 1.147 106 P CA 1.341 64.412 63.100 -0.049 0.000 0.790 106 P CB -0.117 31.565 31.700 -0.030 0.000 0.780 107 T N -3.404 111.128 114.554 -0.037 0.000 3.148 107 T HA 0.341 4.734 4.350 0.072 0.000 0.253 107 T C 1.018 175.700 174.700 -0.029 0.000 1.134 107 T CA -0.075 62.012 62.100 -0.022 0.000 1.051 107 T CB -0.617 68.248 68.868 -0.005 0.000 0.959 107 T HN 0.113 nan 8.240 nan 0.000 0.525 108 A N 1.317 124.101 122.820 -0.060 0.000 2.540 108 A HA 0.270 4.633 4.320 0.072 0.000 0.239 108 A C 1.059 178.613 177.584 -0.050 0.000 1.061 108 A CA -0.265 51.726 52.037 -0.075 0.000 0.758 108 A CB 0.147 19.063 19.000 -0.141 0.000 0.991 108 A HN 0.562 nan 8.150 nan 0.000 0.502 109 Q N 0.178 119.963 119.800 -0.025 0.000 2.352 109 Q HA 0.397 4.781 4.340 0.072 0.000 0.212 109 Q C -0.627 175.371 176.000 -0.004 0.000 0.888 109 Q CA 0.222 56.032 55.803 0.012 0.000 0.934 109 Q CB 0.588 29.370 28.738 0.072 0.000 1.093 109 Q HN 0.622 nan 8.270 nan 0.000 0.523 110 L N 0.185 121.367 121.223 -0.069 0.000 2.505 110 L HA 0.491 4.874 4.340 0.072 0.000 0.259 110 L C -1.914 174.860 176.870 -0.159 0.000 0.952 110 L CA -0.539 54.205 54.840 -0.160 0.000 0.840 110 L CB 2.099 43.948 42.059 -0.350 0.000 1.358 110 L HN -0.065 nan 8.230 nan 0.000 0.409 111 I N 5.528 126.006 120.570 -0.153 0.000 2.382 111 I HA 0.463 4.676 4.170 0.072 0.000 0.286 111 I C -0.675 175.332 176.117 -0.184 0.000 1.002 111 I CA -0.365 60.867 61.300 -0.113 0.000 1.135 111 I CB 1.748 39.728 38.000 -0.034 0.000 1.288 111 I HN 0.478 nan 8.210 nan 0.000 0.448 112 I N 6.782 127.244 120.570 -0.180 0.000 2.339 112 I HA 0.439 4.652 4.170 0.072 0.000 0.290 112 I C -0.188 175.840 176.117 -0.149 0.000 0.994 112 I CA -0.433 60.754 61.300 -0.189 0.000 1.191 112 I CB 0.613 38.481 38.000 -0.219 0.000 1.343 112 I HN 0.586 nan 8.210 nan 0.000 0.458 113 R N 6.963 127.367 120.500 -0.159 0.000 2.500 113 R HA 0.527 4.910 4.340 0.072 0.000 0.277 113 R C -0.902 175.495 176.300 0.162 0.000 1.026 113 R CA -0.637 55.403 56.100 -0.100 0.000 1.058 113 R CB 1.442 31.508 30.300 -0.389 0.000 1.078 113 R HN 0.560 nan 8.270 nan 0.000 0.509 114 K N -0.725 119.750 120.400 0.125 0.000 2.509 114 K HA 0.551 4.914 4.320 0.072 0.000 0.266 114 K C -0.008 176.498 176.600 -0.158 0.000 0.987 114 K CA -0.616 55.647 56.287 -0.040 0.000 0.868 114 K CB 1.953 34.405 32.500 -0.080 0.000 1.421 114 K HN 0.559 nan 8.250 nan 0.000 0.444 115 G N 1.142 109.733 108.800 -0.348 0.000 2.136 115 G HA2 -0.302 3.702 3.960 0.072 0.000 0.242 115 G HA3 -0.302 3.702 3.960 0.072 0.000 0.242 115 G C 0.133 174.920 174.900 -0.189 0.000 0.989 115 G CA 0.543 45.489 45.100 -0.257 0.000 0.682 115 G HN 0.716 nan 8.290 nan 0.000 0.522 116 F N -0.530 119.372 119.950 -0.080 0.000 2.710 116 F HA 0.387 4.958 4.527 0.073 0.000 0.298 116 F C 1.079 176.853 175.800 -0.042 0.000 1.137 116 F CA -0.641 57.317 58.000 -0.069 0.000 1.444 116 F CB -0.524 38.456 39.000 -0.033 0.000 1.111 116 F HN 0.318 nan 8.300 nan 0.000 0.580 117 H N 0.521 119.595 119.070 0.007 0.000 2.819 117 H HA 0.471 5.073 4.556 0.078 0.000 0.303 117 H C 1.357 176.742 175.328 0.094 0.000 1.058 117 H CA -0.105 55.994 56.048 0.086 0.000 1.471 117 H CB 1.581 31.338 29.762 -0.009 0.000 1.480 117 H HN 0.241 nan 8.280 nan 0.000 0.517 118 A N 2.987 125.872 122.820 0.107 0.000 1.948 118 A HA -0.243 4.121 4.320 0.072 0.000 0.220 118 A C 1.213 178.502 177.584 -0.491 0.000 1.177 118 A CA 1.604 53.516 52.037 -0.208 0.000 0.636 118 A CB -0.413 18.349 19.000 -0.397 0.000 0.815 118 A HN 0.852 nan 8.150 nan 0.000 0.449 119 H N -1.855 117.171 119.070 -0.074 0.000 2.549 119 H HA 0.492 5.092 4.556 0.073 0.000 0.279 119 H C -0.569 174.764 175.328 0.008 0.000 1.018 119 H CA 0.017 56.016 56.048 -0.081 0.000 1.175 119 H CB 0.275 30.024 29.762 -0.022 0.000 1.485 119 H HN 0.367 nan 8.280 nan 0.000 0.543 120 I N 0.228 120.841 120.570 0.072 0.000 2.548 120 I HA 0.148 4.361 4.170 0.072 0.000 0.287 120 I C -0.791 175.390 176.117 0.106 0.000 1.103 120 I CA -1.005 60.348 61.300 0.089 0.000 1.049 120 I CB 2.207 40.201 38.000 -0.011 0.000 1.232 120 I HN -0.027 nan 8.210 nan 0.000 0.429 121 D N 2.743 123.183 120.400 0.066 0.000 2.398 121 D HA 0.343 5.026 4.640 0.072 0.000 0.247 121 D C -0.290 175.912 176.300 -0.164 0.000 1.227 121 D CA 0.233 54.270 54.000 0.061 0.000 0.980 121 D CB 1.538 42.298 40.800 -0.067 0.000 1.106 121 D HN 0.469 nan 8.370 nan 0.000 0.493 122 S N 1.051 116.632 115.700 -0.199 0.000 2.592 122 S HA 0.139 4.652 4.470 0.072 0.000 0.151 122 S C 0.069 174.599 174.600 -0.116 0.000 1.280 122 S CA -0.567 57.529 58.200 -0.173 0.000 1.187 122 S CB -0.598 62.516 63.200 -0.142 0.000 1.471 122 S HN 0.334 nan 8.310 nan 0.000 0.409 123 Y N 1.631 121.866 120.300 -0.108 0.000 2.165 123 Y HA 0.049 4.641 4.550 0.069 0.000 0.286 123 Y C 1.950 177.842 175.900 -0.014 0.000 1.155 123 Y CA 1.033 59.023 58.100 -0.183 0.000 1.164 123 Y CB -0.677 37.444 38.460 -0.565 0.000 0.978 123 Y HN 0.564 nan 8.280 nan 0.000 0.513 124 S N 0.142 116.020 115.700 0.297 0.000 2.565 124 S HA 0.438 4.951 4.470 0.072 0.000 0.276 124 S C 1.218 175.906 174.600 0.147 0.000 1.326 124 S CA -0.144 58.242 58.200 0.311 0.000 1.045 124 S CB 1.116 64.574 63.200 0.431 0.000 0.918 124 S HN 0.339 nan 8.310 nan 0.000 0.505 125 A N 4.033 126.898 122.820 0.074 0.000 2.235 125 A HA 0.233 4.596 4.320 0.072 0.000 0.208 125 A C 0.992 178.424 177.584 -0.253 0.000 1.172 125 A CA 0.545 52.501 52.037 -0.135 0.000 0.786 125 A CB -0.505 18.334 19.000 -0.269 0.000 0.804 125 A HN 0.832 nan 8.150 nan 0.000 0.479 126 F N -2.318 117.672 119.950 0.067 0.000 2.602 126 F HA 0.500 5.075 4.527 0.081 0.000 0.284 126 F C 0.516 176.366 175.800 0.083 0.000 1.111 126 F CA 0.355 58.404 58.000 0.082 0.000 1.405 126 F CB 0.407 39.470 39.000 0.106 0.000 1.121 126 F HN 0.176 nan 8.300 nan 0.000 0.603 127 M N -0.195 119.561 119.600 0.259 0.000 2.413 127 M HA 0.295 4.818 4.480 0.072 0.000 0.287 127 M C -1.088 175.252 176.300 0.067 0.000 1.186 127 M CA -0.370 55.024 55.300 0.157 0.000 0.927 127 M CB 1.704 34.414 32.600 0.183 0.000 1.715 127 M HN -0.082 nan 8.290 nan 0.000 0.478 128 E N 1.789 121.975 120.200 -0.024 0.000 2.376 128 E HA 0.471 4.865 4.350 0.072 0.000 0.254 128 E C 0.440 176.876 176.600 -0.273 0.000 1.213 128 E CA 0.204 56.530 56.400 -0.124 0.000 0.945 128 E CB 0.720 30.345 29.700 -0.125 0.000 1.057 128 E HN 0.834 nan 8.360 nan 0.000 0.479 129 A N 1.505 124.081 122.820 -0.406 0.000 2.125 129 A HA -0.173 4.190 4.320 0.072 0.000 0.219 129 A C 1.372 178.453 177.584 -0.837 0.000 1.156 129 A CA 1.641 53.327 52.037 -0.585 0.000 0.671 129 A CB -0.561 18.059 19.000 -0.633 0.000 0.794 129 A HN 0.627 nan 8.150 nan 0.000 0.459 130 D N -1.942 118.041 120.400 -0.696 0.000 2.363 130 D HA -0.151 4.532 4.640 0.072 0.000 0.226 130 D C 0.437 176.707 176.300 -0.050 0.000 1.020 130 D CA 0.587 54.403 54.000 -0.307 0.000 0.892 130 D CB -0.865 39.838 40.800 -0.162 0.000 0.900 130 D HN 0.551 nan 8.370 nan 0.000 0.531 131 H N -0.895 118.153 119.070 -0.036 0.000 2.822 131 H HA -0.174 4.426 4.556 0.073 0.000 0.295 131 H C 0.865 176.199 175.328 0.010 0.000 1.151 131 H CA 1.470 57.520 56.048 0.003 0.000 1.151 131 H CB -2.085 27.677 29.762 0.001 0.000 1.343 131 H HN 0.607 nan 8.280 nan 0.000 0.382 132 T N -6.333 108.258 114.554 0.062 0.000 3.098 132 T HA 0.052 4.445 4.350 0.072 0.000 0.256 132 T C 0.859 175.581 174.700 0.037 0.000 0.921 132 T CA 0.472 62.604 62.100 0.054 0.000 0.916 132 T CB 0.551 69.446 68.868 0.044 0.000 1.246 132 T HN 0.118 nan 8.240 nan 0.000 0.511 133 T N 5.177 119.735 114.554 0.007 0.000 2.743 133 T HA 0.410 4.803 4.350 0.072 0.000 0.290 133 T C 0.170 174.902 174.700 0.053 0.000 0.908 133 T CA -0.234 61.876 62.100 0.016 0.000 1.092 133 T CB 0.019 68.872 68.868 -0.025 0.000 0.882 133 T HN 0.235 nan 8.240 nan 0.000 0.531 134 M N 3.156 122.805 119.600 0.083 0.000 2.238 134 M HA 0.127 4.650 4.480 0.072 0.000 0.347 134 M C 1.900 178.271 176.300 0.119 0.000 1.173 134 M CA 0.015 55.384 55.300 0.115 0.000 1.147 134 M CB 0.538 33.212 32.600 0.122 0.000 1.547 134 M HN 0.697 nan 8.290 nan 0.000 0.455 135 T N -2.280 112.345 114.554 0.119 0.000 3.067 135 T HA 0.265 4.659 4.350 0.072 0.000 0.257 135 T C 1.274 176.033 174.700 0.099 0.000 1.105 135 T CA 0.736 62.893 62.100 0.095 0.000 1.104 135 T CB 0.117 69.004 68.868 0.032 0.000 0.925 135 T HN 0.956 nan 8.240 nan 0.000 0.498 136 G N 0.782 109.650 108.800 0.113 0.000 2.232 136 G HA2 -0.246 3.757 3.960 0.072 0.000 0.226 136 G HA3 -0.246 3.757 3.960 0.072 0.000 0.226 136 G C 0.571 175.544 174.900 0.123 0.000 0.996 136 G CA 0.255 45.423 45.100 0.114 0.000 0.626 136 G HN 0.498 nan 8.290 nan 0.000 0.509 137 L N 1.678 122.936 121.223 0.057 0.000 2.046 137 L HA 0.153 4.537 4.340 0.072 0.000 0.208 137 L C 2.801 179.823 176.870 0.253 0.000 1.077 137 L CA 3.394 58.229 54.840 -0.008 0.000 0.747 137 L CB -1.029 40.773 42.059 -0.428 0.000 0.896 137 L HN 0.300 nan 8.230 nan 0.000 0.432 138 T N -0.508 114.308 114.554 0.437 0.000 2.635 138 T HA -0.173 4.220 4.350 0.072 0.000 0.267 138 T C 1.699 176.649 174.700 0.416 0.000 1.040 138 T CA 1.503 63.959 62.100 0.594 0.000 1.156 138 T CB -1.027 68.143 68.868 0.502 0.000 0.863 138 T HN 0.591 nan 8.240 nan 0.000 0.430 139 G N -0.221 108.751 108.800 0.286 0.000 2.418 139 G HA2 -0.250 3.753 3.960 0.072 0.000 0.217 139 G HA3 -0.250 3.753 3.960 0.072 0.000 0.217 139 G C 1.374 176.401 174.900 0.213 0.000 1.158 139 G CA 0.938 46.163 45.100 0.209 0.000 0.771 139 G HN 0.591 nan 8.290 nan 0.000 0.545 140 Y N 1.046 121.414 120.300 0.113 0.000 2.114 140 Y HA -0.056 4.543 4.550 0.081 0.000 0.284 140 Y C 2.574 178.538 175.900 0.107 0.000 1.143 140 Y CA 1.552 59.700 58.100 0.080 0.000 1.135 140 Y CB -0.274 38.207 38.460 0.036 0.000 0.980 140 Y HN 0.106 nan 8.280 nan 0.000 0.499 141 L N 0.202 121.582 121.223 0.261 0.000 2.046 141 L HA -0.226 4.157 4.340 0.072 0.000 0.208 141 L C 2.492 179.469 176.870 0.178 0.000 1.077 141 L CA 1.722 56.676 54.840 0.190 0.000 0.747 141 L CB -0.547 41.694 42.059 0.304 0.000 0.896 141 L HN 0.182 nan 8.230 nan 0.000 0.432 142 K N -0.066 120.487 120.400 0.255 0.000 2.057 142 K HA -0.246 4.117 4.320 0.072 0.000 0.207 142 K C 2.023 178.656 176.600 0.055 0.000 1.049 142 K CA 1.562 57.942 56.287 0.156 0.000 0.931 142 K CB -0.137 32.434 32.500 0.118 0.000 0.714 142 K HN 0.303 nan 8.250 nan 0.000 0.440 143 E N 1.246 121.457 120.200 0.017 0.000 2.118 143 E HA -0.187 4.206 4.350 0.072 0.000 0.195 143 E C 1.574 178.134 176.600 -0.068 0.000 0.992 143 E CA 1.067 57.451 56.400 -0.027 0.000 0.804 143 E CB 0.168 29.844 29.700 -0.039 0.000 0.741 143 E HN 0.178 nan 8.360 nan 0.000 0.458 144 R N -0.876 119.546 120.500 -0.131 0.000 2.313 144 R HA 0.065 4.448 4.340 0.072 0.000 0.199 144 R C 1.017 177.296 176.300 -0.035 0.000 0.958 144 R CA 0.514 56.533 56.100 -0.134 0.000 1.047 144 R CB 0.340 30.475 30.300 -0.274 0.000 0.955 144 R HN 0.346 nan 8.270 nan 0.000 0.481 145 G N 1.622 110.427 108.800 0.009 0.000 2.143 145 G HA2 -0.273 3.730 3.960 0.072 0.000 0.248 145 G HA3 -0.273 3.730 3.960 0.072 0.000 0.248 145 G C 0.112 175.064 174.900 0.087 0.000 0.991 145 G CA -0.187 44.938 45.100 0.042 0.000 0.689 145 G HN 0.256 nan 8.290 nan 0.000 0.522 146 I N 1.245 121.896 120.570 0.135 0.000 2.371 146 I HA 0.380 4.593 4.170 0.072 0.000 0.290 146 I C 0.834 177.156 176.117 0.342 0.000 1.028 146 I CA -0.007 61.417 61.300 0.208 0.000 1.345 146 I CB 1.274 39.386 38.000 0.186 0.000 1.407 146 I HN 0.251 nan 8.210 nan 0.000 0.501 147 D N 1.741 122.321 120.400 0.301 0.000 2.500 147 D HA 0.083 4.766 4.640 0.072 0.000 0.217 147 D C -0.043 176.482 176.300 0.376 0.000 1.159 147 D CA -0.021 54.172 54.000 0.321 0.000 0.828 147 D CB 0.564 41.440 40.800 0.126 0.000 1.039 147 D HN 0.281 nan 8.370 nan 0.000 0.512 148 T N 0.560 115.311 114.554 0.328 0.000 2.881 148 T HA 0.559 4.952 4.350 0.072 0.000 0.290 148 T C -0.766 174.066 174.700 0.220 0.000 1.000 148 T CA -0.774 61.471 62.100 0.241 0.000 0.978 148 T CB 2.274 71.273 68.868 0.220 0.000 0.997 148 T HN 0.143 nan 8.240 nan 0.000 0.443 149 V N 1.433 121.410 119.914 0.104 0.000 2.588 149 V HA 0.741 4.904 4.120 0.072 0.000 0.304 149 V C -1.698 174.414 176.094 0.030 0.000 1.042 149 V CA -0.976 61.368 62.300 0.074 0.000 0.877 149 V CB 1.067 32.855 31.823 -0.059 0.000 0.996 149 V HN 0.853 nan 8.190 nan 0.000 0.425 150 Y N 3.165 123.476 120.300 0.019 0.000 2.341 150 Y HA 0.762 5.355 4.550 0.071 0.000 0.337 150 Y C 0.153 176.021 175.900 -0.052 0.000 1.014 150 Y CA -0.884 57.229 58.100 0.021 0.000 1.111 150 Y CB 2.353 40.845 38.460 0.053 0.000 1.194 150 Y HN 0.623 nan 8.280 nan 0.000 0.462 151 V N 4.982 124.970 119.914 0.124 0.000 2.495 151 V HA 0.696 4.859 4.120 0.072 0.000 0.298 151 V C -0.395 175.740 176.094 0.067 0.000 1.031 151 V CA -0.832 61.507 62.300 0.064 0.000 0.871 151 V CB 1.426 33.285 31.823 0.059 0.000 0.988 151 V HN 0.609 nan 8.190 nan 0.000 0.432 152 V N 1.282 121.212 119.914 0.026 0.000 3.160 152 V HA 1.154 5.317 4.120 0.072 0.000 0.310 152 V C 0.156 176.253 176.094 0.005 0.000 1.181 152 V CA 0.194 62.512 62.300 0.029 0.000 1.047 152 V CB 1.436 33.270 31.823 0.019 0.000 1.068 152 V HN 1.739 nan 8.190 nan 0.000 0.441 153 G N 1.058 109.863 108.800 0.008 0.000 2.301 153 G HA2 0.120 4.124 3.960 0.072 0.000 0.194 153 G HA3 0.120 4.124 3.960 0.072 0.000 0.194 153 G C -1.351 173.533 174.900 -0.026 0.000 1.266 153 G CA -0.263 44.833 45.100 -0.005 0.000 1.210 153 G HN 1.413 nan 8.290 nan 0.000 0.524 154 I N 0.851 121.378 120.570 -0.071 0.000 2.686 154 I HA 0.664 4.877 4.170 0.072 0.000 0.295 154 I C 0.389 176.324 176.117 -0.303 0.000 1.114 154 I CA -0.822 60.395 61.300 -0.138 0.000 1.038 154 I CB 2.216 40.157 38.000 -0.099 0.000 1.238 154 I HN 1.047 nan 8.210 nan 0.000 0.420 155 A N 3.189 125.813 122.820 -0.327 0.000 2.310 155 A HA 0.501 4.865 4.320 0.072 0.000 0.299 155 A C 1.048 178.570 177.584 -0.103 0.000 1.147 155 A CA -0.321 51.618 52.037 -0.163 0.000 0.818 155 A CB 0.624 19.554 19.000 -0.117 0.000 1.096 155 A HN 0.859 nan 8.150 nan 0.000 0.495 156 T N 1.243 115.751 114.554 -0.078 0.000 2.680 156 T HA -0.209 4.185 4.350 0.072 0.000 0.268 156 T C 1.097 175.647 174.700 -0.250 0.000 1.033 156 T CA 2.357 64.363 62.100 -0.157 0.000 1.152 156 T CB -0.353 68.444 68.868 -0.120 0.000 0.859 156 T HN 0.871 nan 8.240 nan 0.000 0.452 157 D N -0.613 119.681 120.400 -0.177 0.000 2.350 157 D HA 0.127 4.810 4.640 0.072 0.000 0.213 157 D C 1.070 177.051 176.300 -0.532 0.000 1.031 157 D CA 0.256 54.070 54.000 -0.311 0.000 0.861 157 D CB -0.233 40.410 40.800 -0.262 0.000 0.926 157 D HN 0.419 nan 8.370 nan 0.000 0.520 158 F N -0.056 119.747 119.950 -0.246 0.000 2.083 158 F HA 0.152 4.722 4.527 0.071 0.000 0.225 158 F C 2.236 177.787 175.800 -0.416 0.000 1.146 158 F CA -0.271 57.421 58.000 -0.514 0.000 1.267 158 F CB -0.474 38.026 39.000 -0.835 0.000 1.684 158 F HN -0.090 nan 8.300 nan 0.000 0.436 159 C N 0.457 119.638 119.300 -0.199 0.000 2.440 159 C HA -0.039 4.464 4.460 0.072 0.000 0.278 159 C C 2.707 177.700 174.990 0.006 0.000 1.295 159 C CA 0.559 59.527 59.018 -0.083 0.000 1.738 159 C CB -0.749 26.898 27.740 -0.155 0.000 1.987 159 C HN 0.350 nan 8.230 nan 0.000 0.492 160 V N 1.464 121.350 119.914 -0.047 0.000 2.244 160 V HA -0.169 3.994 4.120 0.072 0.000 0.244 160 V C 2.772 178.868 176.094 0.003 0.000 1.042 160 V CA 2.248 64.531 62.300 -0.029 0.000 1.006 160 V CB -1.369 30.405 31.823 -0.081 0.000 0.641 160 V HN 0.552 nan 8.190 nan 0.000 0.446 161 A N -0.800 121.998 122.820 -0.038 0.000 1.883 161 A HA -0.262 4.101 4.320 0.072 0.000 0.217 161 A C 1.905 179.589 177.584 0.167 0.000 1.186 161 A CA 2.277 54.303 52.037 -0.018 0.000 0.624 161 A CB -0.918 18.032 19.000 -0.084 0.000 0.822 161 A HN 0.649 nan 8.150 nan 0.000 0.444 162 W N 0.202 121.491 121.300 -0.019 0.000 2.388 162 W HA -0.024 4.680 4.660 0.074 0.000 0.294 162 W C 2.643 179.233 176.519 0.118 0.000 1.212 162 W CA 1.552 58.945 57.345 0.081 0.000 1.271 162 W CB -1.293 28.279 29.460 0.187 0.000 1.126 162 W HN 0.263 nan 8.180 nan 0.000 0.535 163 T N 0.161 114.925 114.554 0.351 0.000 2.708 163 T HA -0.176 4.217 4.350 0.072 0.000 0.266 163 T C 2.023 176.881 174.700 0.264 0.000 1.037 163 T CA 2.078 64.391 62.100 0.354 0.000 1.146 163 T CB -0.749 68.266 68.868 0.246 0.000 0.865 163 T HN 0.138 nan 8.240 nan 0.000 0.435 164 A N 1.058 123.962 122.820 0.139 0.000 1.902 164 A HA 0.039 4.402 4.320 0.072 0.000 0.217 164 A C 2.301 179.885 177.584 -0.000 0.000 1.181 164 A CA 1.172 53.240 52.037 0.052 0.000 0.623 164 A CB -0.825 18.184 19.000 0.015 0.000 0.818 164 A HN 0.467 nan 8.150 nan 0.000 0.443 165 L N -0.585 120.639 121.223 0.002 0.000 2.093 165 L HA -0.169 4.214 4.340 0.072 0.000 0.208 165 L C 2.000 178.834 176.870 -0.059 0.000 1.085 165 L CA 1.306 56.117 54.840 -0.047 0.000 0.755 165 L CB -0.510 41.492 42.059 -0.095 0.000 0.904 165 L HN 0.296 nan 8.230 nan 0.000 0.435 166 D N 0.015 120.402 120.400 -0.022 0.000 2.144 166 D HA -0.111 4.572 4.640 0.072 0.000 0.200 166 D C 2.242 178.346 176.300 -0.328 0.000 0.978 166 D CA 1.336 55.294 54.000 -0.070 0.000 0.833 166 D CB 0.052 40.921 40.800 0.115 0.000 0.961 166 D HN 0.286 nan 8.370 nan 0.000 0.470 167 A N 0.677 123.194 122.820 -0.505 0.000 1.883 167 A HA -0.162 4.201 4.320 0.072 0.000 0.217 167 A C 2.539 180.066 177.584 -0.094 0.000 1.186 167 A CA 1.337 53.035 52.037 -0.565 0.000 0.624 167 A CB -0.805 17.969 19.000 -0.376 0.000 0.822 167 A HN 0.145 nan 8.150 nan 0.000 0.444 168 V N 0.142 120.008 119.914 -0.078 0.000 2.295 168 V HA -0.299 3.864 4.120 0.072 0.000 0.246 168 V C 2.428 178.483 176.094 -0.066 0.000 1.049 168 V CA 2.432 64.706 62.300 -0.043 0.000 1.024 168 V CB -0.719 31.079 31.823 -0.042 0.000 0.648 168 V HN 0.567 nan 8.190 nan 0.000 0.447 169 K N -0.348 120.004 120.400 -0.081 0.000 2.152 169 K HA -0.175 4.188 4.320 0.072 0.000 0.206 169 K C 2.020 178.572 176.600 -0.080 0.000 1.048 169 K CA 1.084 57.327 56.287 -0.073 0.000 0.933 169 K CB -0.145 32.319 32.500 -0.061 0.000 0.721 169 K HN 0.406 nan 8.250 nan 0.000 0.447 170 Q N -0.750 118.992 119.800 -0.096 0.000 2.403 170 Q HA 0.060 4.443 4.340 0.072 0.000 0.203 170 Q C 0.986 176.808 176.000 -0.296 0.000 0.932 170 Q CA 0.823 56.553 55.803 -0.122 0.000 0.945 170 Q CB 1.201 29.929 28.738 -0.018 0.000 1.045 170 Q HN 0.557 nan 8.270 nan 0.000 0.511 171 G N 0.442 109.099 108.800 -0.239 0.000 2.159 171 G HA2 -0.232 3.772 3.960 0.072 0.000 0.227 171 G HA3 -0.232 3.772 3.960 0.072 0.000 0.227 171 G C -0.218 174.492 174.900 -0.317 0.000 0.986 171 G CA -0.446 44.488 45.100 -0.277 0.000 0.651 171 G HN 0.236 nan 8.290 nan 0.000 0.523 172 F N 1.346 121.248 119.950 -0.080 0.000 2.399 172 F HA 0.470 5.043 4.527 0.076 0.000 0.342 172 F C 1.061 176.828 175.800 -0.055 0.000 1.106 172 F CA -0.354 57.615 58.000 -0.053 0.000 1.196 172 F CB 0.972 39.937 39.000 -0.058 0.000 1.163 172 F HN 0.025 nan 8.300 nan 0.000 0.547 173 K N 2.161 122.649 120.400 0.147 0.000 2.412 173 K HA 0.164 4.527 4.320 0.072 0.000 0.284 173 K C -0.867 175.752 176.600 0.032 0.000 1.046 173 K CA 0.211 56.534 56.287 0.060 0.000 0.999 173 K CB 0.165 32.689 32.500 0.040 0.000 0.941 173 K HN 0.719 nan 8.250 nan 0.000 0.474 174 T N 5.438 119.981 114.554 -0.020 0.000 2.841 174 T HA 0.477 4.870 4.350 0.072 0.000 0.285 174 T C -1.090 173.550 174.700 -0.100 0.000 0.991 174 T CA -0.733 61.337 62.100 -0.051 0.000 0.966 174 T CB 0.825 69.688 68.868 -0.009 0.000 0.962 174 T HN 0.391 nan 8.240 nan 0.000 0.438 175 L N 2.577 123.691 121.223 -0.181 0.000 2.388 175 L HA 0.791 5.175 4.340 0.072 0.000 0.264 175 L C -0.676 176.195 176.870 0.002 0.000 0.998 175 L CA -0.971 53.781 54.840 -0.146 0.000 0.817 175 L CB 2.122 43.942 42.059 -0.398 0.000 1.338 175 L HN 0.356 nan 8.230 nan 0.000 0.414 176 V N 3.074 123.058 119.914 0.117 0.000 2.487 176 V HA 0.462 4.625 4.120 0.072 0.000 0.298 176 V C -0.149 176.100 176.094 0.257 0.000 1.028 176 V CA -0.421 61.994 62.300 0.193 0.000 0.860 176 V CB 1.946 33.895 31.823 0.211 0.000 0.991 176 V HN 0.527 nan 8.190 nan 0.000 0.427 177 I N 3.710 124.423 120.570 0.238 0.000 2.282 177 I HA 0.247 4.460 4.170 0.072 0.000 0.290 177 I C 1.466 177.708 176.117 0.209 0.000 1.090 177 I CA 0.017 61.447 61.300 0.217 0.000 1.231 177 I CB 0.799 38.923 38.000 0.206 0.000 1.434 177 I HN 0.797 nan 8.210 nan 0.000 0.487 178 E N 4.530 124.861 120.200 0.218 0.000 2.058 178 E HA -0.272 4.122 4.350 0.072 0.000 0.194 178 E C 1.338 178.043 176.600 0.174 0.000 0.997 178 E CA 1.969 58.522 56.400 0.254 0.000 0.801 178 E CB 0.227 29.949 29.700 0.036 0.000 0.746 178 E HN 0.785 nan 8.360 nan 0.000 0.450 179 D N -0.398 120.064 120.400 0.103 0.000 2.363 179 D HA -0.056 4.628 4.640 0.072 0.000 0.226 179 D C 0.865 177.209 176.300 0.074 0.000 1.020 179 D CA 0.704 54.750 54.000 0.075 0.000 0.892 179 D CB 0.278 41.106 40.800 0.046 0.000 0.900 179 D HN 0.186 nan 8.370 nan 0.000 0.531 180 A N -0.182 122.692 122.820 0.090 0.000 2.507 180 A HA 0.407 4.770 4.320 0.072 0.000 0.270 180 A C 0.143 177.769 177.584 0.070 0.000 1.318 180 A CA -0.522 51.556 52.037 0.069 0.000 0.924 180 A CB -0.271 18.769 19.000 0.067 0.000 1.061 180 A HN 0.313 nan 8.150 nan 0.000 0.516 181 C N -0.891 118.466 119.300 0.095 0.000 2.889 181 C HA 0.836 5.339 4.460 0.072 0.000 0.307 181 C C -0.266 174.775 174.990 0.085 0.000 1.251 181 C CA -0.898 58.171 59.018 0.084 0.000 1.593 181 C CB 1.987 29.797 27.740 0.117 0.000 2.104 181 C HN 0.485 nan 8.230 nan 0.000 0.476 182 K N 0.412 120.844 120.400 0.054 0.000 2.468 182 K HA 0.687 5.050 4.320 0.072 0.000 0.252 182 K C -0.313 176.312 176.600 0.042 0.000 0.932 182 K CA 0.058 56.380 56.287 0.058 0.000 0.794 182 K CB 1.456 33.981 32.500 0.042 0.000 1.241 182 K HN 1.005 nan 8.250 nan 0.000 0.428 183 G N 2.621 111.462 108.800 0.067 0.000 2.471 183 G HA2 0.449 4.452 3.960 0.072 0.000 0.332 183 G HA3 0.449 4.452 3.960 0.072 0.000 0.332 183 G C 0.313 175.260 174.900 0.078 0.000 1.176 183 G CA -0.659 44.481 45.100 0.066 0.000 0.949 183 G HN 0.624 nan 8.290 nan 0.000 0.488 184 I N -0.928 119.712 120.570 0.116 0.000 2.729 184 I HA 0.129 4.342 4.170 0.072 0.000 0.256 184 I C 0.438 176.626 176.117 0.119 0.000 1.115 184 I CA 0.268 61.638 61.300 0.116 0.000 1.446 184 I CB 0.146 38.234 38.000 0.147 0.000 1.176 184 I HN 0.453 nan 8.210 nan 0.000 0.446 185 D N 1.810 122.314 120.400 0.173 0.000 3.026 185 D HA -0.160 4.524 4.640 0.072 0.000 0.248 185 D C -0.794 175.579 176.300 0.121 0.000 1.100 185 D CA 0.193 54.273 54.000 0.133 0.000 0.855 185 D CB -0.787 40.066 40.800 0.089 0.000 1.011 185 D HN 0.012 nan 8.370 nan 0.000 0.423 186 L N 2.350 123.696 121.223 0.204 0.000 2.255 186 L HA 0.448 4.831 4.340 0.072 0.000 0.289 186 L C 0.387 177.335 176.870 0.131 0.000 1.046 186 L CA 0.004 54.936 54.840 0.153 0.000 0.816 186 L CB 0.049 42.256 42.059 0.246 0.000 1.197 186 L HN 0.395 nan 8.230 nan 0.000 0.427 187 N N 4.114 122.856 118.700 0.071 0.000 2.725 187 N HA -0.188 4.596 4.740 0.072 0.000 0.251 187 N C 0.816 176.363 175.510 0.062 0.000 1.031 187 N CA 0.788 53.874 53.050 0.060 0.000 0.720 187 N CB -1.207 37.318 38.487 0.063 0.000 0.930 187 N HN 1.212 nan 8.380 nan 0.000 0.543 188 G N -1.389 107.447 108.800 0.060 0.000 2.143 188 G HA2 -0.364 3.639 3.960 0.072 0.000 0.248 188 G HA3 -0.364 3.639 3.960 0.072 0.000 0.248 188 G C 1.063 175.993 174.900 0.049 0.000 0.991 188 G CA 0.905 46.038 45.100 0.054 0.000 0.689 188 G HN 0.994 nan 8.290 nan 0.000 0.522 189 S N -1.021 114.711 115.700 0.054 0.000 2.419 189 S HA 0.014 4.527 4.470 0.072 0.000 0.233 189 S C 2.206 176.779 174.600 -0.046 0.000 1.016 189 S CA 1.597 59.789 58.200 -0.012 0.000 0.974 189 S CB -0.078 63.100 63.200 -0.037 0.000 0.786 189 S HN 0.924 nan 8.310 nan 0.000 0.492 190 L N 2.026 123.262 121.223 0.021 0.000 2.023 190 L HA 0.111 4.494 4.340 0.072 0.000 0.205 190 L C 2.621 179.553 176.870 0.104 0.000 1.073 190 L CA 2.191 57.051 54.840 0.033 0.000 0.745 190 L CB -1.157 40.969 42.059 0.111 0.000 0.900 190 L HN 0.444 nan 8.230 nan 0.000 0.435 191 E N -1.126 119.160 120.200 0.143 0.000 2.085 191 E HA -0.335 4.058 4.350 0.072 0.000 0.194 191 E C 2.173 178.853 176.600 0.133 0.000 0.994 191 E CA 1.510 58.015 56.400 0.175 0.000 0.801 191 E CB -0.072 29.694 29.700 0.110 0.000 0.743 191 E HN 0.529 nan 8.360 nan 0.000 0.453 192 Q N 0.307 120.142 119.800 0.058 0.000 2.119 192 Q HA -0.078 4.305 4.340 0.072 0.000 0.201 192 Q C 1.816 177.809 176.000 -0.012 0.000 0.972 192 Q CA 1.828 57.645 55.803 0.024 0.000 0.847 192 Q CB -0.419 28.320 28.738 0.003 0.000 0.903 192 Q HN 0.343 nan 8.270 nan 0.000 0.433 193 A N -0.696 122.074 122.820 -0.084 0.000 1.902 193 A HA -0.175 4.188 4.320 0.072 0.000 0.217 193 A C 1.932 179.415 177.584 -0.168 0.000 1.181 193 A CA 1.428 53.351 52.037 -0.191 0.000 0.623 193 A CB -1.215 17.578 19.000 -0.345 0.000 0.818 193 A HN 0.644 nan 8.150 nan 0.000 0.443 194 W N -0.062 121.232 121.300 -0.010 0.000 2.358 194 W HA -0.164 4.539 4.660 0.072 0.000 0.303 194 W C 2.788 179.302 176.519 -0.009 0.000 1.208 194 W CA 1.061 58.403 57.345 -0.005 0.000 1.274 194 W CB -0.131 29.329 29.460 0.000 0.000 1.138 194 W HN 0.345 nan 8.180 nan 0.000 0.515 195 Q N -0.385 119.541 119.800 0.209 0.000 2.030 195 Q HA -0.169 4.214 4.340 0.072 0.000 0.204 195 Q C 2.001 178.040 176.000 0.066 0.000 0.986 195 Q CA 2.314 58.186 55.803 0.114 0.000 0.843 195 Q CB -1.105 27.678 28.738 0.075 0.000 0.904 195 Q HN 0.270 nan 8.270 nan 0.000 0.420 196 T N 1.411 115.980 114.554 0.026 0.000 2.777 196 T HA -0.091 4.302 4.350 0.072 0.000 0.266 196 T C 1.993 176.687 174.700 -0.010 0.000 1.040 196 T CA 1.070 63.161 62.100 -0.015 0.000 1.141 196 T CB -0.132 68.701 68.868 -0.057 0.000 0.868 196 T HN 0.202 nan 8.240 nan 0.000 0.444 197 M N 0.864 120.466 119.600 0.003 0.000 2.086 197 M HA -0.169 4.354 4.480 0.072 0.000 0.261 197 M C 2.653 178.994 176.300 0.068 0.000 1.067 197 M CA 1.635 56.949 55.300 0.022 0.000 1.116 197 M CB -0.468 32.142 32.600 0.016 0.000 1.348 197 M HN 0.275 nan 8.290 nan 0.000 0.407 198 Q N 0.464 120.333 119.800 0.115 0.000 2.084 198 Q HA -0.250 4.133 4.340 0.072 0.000 0.202 198 Q C 1.915 177.942 176.000 0.045 0.000 0.978 198 Q CA 1.736 57.595 55.803 0.093 0.000 0.844 198 Q CB -0.036 28.761 28.738 0.098 0.000 0.898 198 Q HN 0.558 nan 8.270 nan 0.000 0.426 199 Q N -0.478 119.341 119.800 0.032 0.000 2.135 199 Q HA -0.183 4.200 4.340 0.072 0.000 0.204 199 Q C 1.758 177.756 176.000 -0.002 0.000 0.981 199 Q CA 1.259 57.068 55.803 0.010 0.000 0.856 199 Q CB 0.111 28.849 28.738 0.001 0.000 0.902 199 Q HN 0.348 nan 8.270 nan 0.000 0.425 200 Q N -1.186 118.611 119.800 -0.006 0.000 2.403 200 Q HA 0.094 4.477 4.340 0.072 0.000 0.203 200 Q C 0.836 176.830 176.000 -0.011 0.000 0.932 200 Q CA 0.812 56.604 55.803 -0.019 0.000 0.945 200 Q CB 1.054 29.770 28.738 -0.036 0.000 1.045 200 Q HN 0.554 nan 8.270 nan 0.000 0.511 201 G N 0.212 109.014 108.800 0.004 0.000 2.141 201 G HA2 -0.249 3.754 3.960 0.072 0.000 0.242 201 G HA3 -0.249 3.754 3.960 0.072 0.000 0.242 201 G C 0.186 175.093 174.900 0.011 0.000 0.982 201 G CA 0.185 45.288 45.100 0.006 0.000 0.662 201 G HN 0.226 nan 8.290 nan 0.000 0.527 202 V N 1.111 121.039 119.914 0.023 0.000 2.529 202 V HA 0.322 4.485 4.120 0.072 0.000 0.292 202 V C 1.193 177.323 176.094 0.061 0.000 1.028 202 V CA -0.186 62.136 62.300 0.036 0.000 1.074 202 V CB 1.538 33.391 31.823 0.050 0.000 0.958 202 V HN 0.306 nan 8.190 nan 0.000 0.481 203 V N 6.402 126.338 119.914 0.038 0.000 2.432 203 V HA 0.294 4.457 4.120 0.072 0.000 0.271 203 V C 0.563 176.713 176.094 0.094 0.000 1.046 203 V CA -0.475 61.851 62.300 0.044 0.000 0.945 203 V CB 0.889 32.714 31.823 0.004 0.000 0.992 203 V HN 0.847 nan 8.190 nan 0.000 0.471 204 R N 6.007 126.567 120.500 0.100 0.000 2.196 204 R HA 0.597 4.981 4.340 0.072 0.000 0.340 204 R C -0.475 175.845 176.300 0.033 0.000 1.043 204 R CA -0.274 55.884 56.100 0.097 0.000 0.883 204 R CB 0.409 30.687 30.300 -0.036 0.000 1.078 204 R HN 0.868 nan 8.270 nan 0.000 0.462 205 I N -0.350 120.267 120.570 0.079 0.000 3.108 205 I HA 0.493 4.706 4.170 0.072 0.000 0.312 205 I C -1.015 175.146 176.117 0.073 0.000 1.095 205 I CA -1.308 60.037 61.300 0.074 0.000 1.000 205 I CB 2.329 40.405 38.000 0.127 0.000 1.229 205 I HN 0.362 nan 8.210 nan 0.000 0.454 206 Q N 1.487 121.322 119.800 0.059 0.000 2.248 206 Q HA 0.322 4.705 4.340 0.072 0.000 0.263 206 Q C 0.903 176.947 176.000 0.075 0.000 1.007 206 Q CA -0.217 55.617 55.803 0.053 0.000 0.877 206 Q CB 1.906 30.656 28.738 0.020 0.000 1.315 206 Q HN 0.920 nan 8.270 nan 0.000 0.454 207 S N -0.005 115.737 115.700 0.070 0.000 2.383 207 S HA -0.202 4.311 4.470 0.072 0.000 0.229 207 S C 1.634 176.263 174.600 0.049 0.000 1.030 207 S CA 2.068 60.310 58.200 0.071 0.000 1.002 207 S CB -0.727 62.508 63.200 0.059 0.000 0.829 207 S HN 0.781 nan 8.310 nan 0.000 0.467 208 T N 0.122 114.697 114.554 0.035 0.000 2.881 208 T HA -0.127 4.266 4.350 0.072 0.000 0.270 208 T C 1.326 176.039 174.700 0.022 0.000 1.068 208 T CA 1.368 63.481 62.100 0.021 0.000 1.131 208 T CB -0.688 68.189 68.868 0.014 0.000 0.871 208 T HN 0.315 nan 8.240 nan 0.000 0.479 209 D N 1.145 121.566 120.400 0.035 0.000 2.123 209 D HA -0.022 4.661 4.640 0.072 0.000 0.196 209 D C 1.971 178.293 176.300 0.036 0.000 0.992 209 D CA 0.825 54.849 54.000 0.040 0.000 0.833 209 D CB -0.316 40.522 40.800 0.062 0.000 0.954 209 D HN 0.340 nan 8.370 nan 0.000 0.455 210 L N 0.207 121.454 121.223 0.041 0.000 2.127 210 L HA 0.014 4.397 4.340 0.072 0.000 0.203 210 L C 2.283 179.126 176.870 -0.045 0.000 1.080 210 L CA 0.778 55.613 54.840 -0.009 0.000 0.768 210 L CB -0.101 41.954 42.059 -0.006 0.000 0.924 210 L HN -0.059 nan 8.230 nan 0.000 0.444 211 L N -0.134 121.079 121.223 -0.017 0.000 2.201 211 L HA -0.156 4.227 4.340 0.072 0.000 0.212 211 L C 1.634 178.489 176.870 -0.026 0.000 1.105 211 L CA 0.616 55.442 54.840 -0.023 0.000 0.775 211 L CB -0.660 41.397 42.059 -0.003 0.000 0.913 211 L HN 0.351 nan 8.230 nan 0.000 0.440 212 N N 0.634 119.324 118.700 -0.016 0.000 2.550 212 N HA -0.112 4.671 4.740 0.072 0.000 0.186 212 N C 0.732 176.228 175.510 -0.023 0.000 1.110 212 N CA 0.639 53.680 53.050 -0.015 0.000 0.912 212 N CB -0.006 38.477 38.487 -0.006 0.000 0.968 212 N HN 0.592 nan 8.380 nan 0.000 0.448 213 E N -1.389 118.788 120.200 -0.038 0.000 2.869 213 E HA 0.230 4.623 4.350 0.072 0.000 0.207 213 E C -0.372 176.182 176.600 -0.078 0.000 0.986 213 E CA -0.518 55.853 56.400 -0.049 0.000 1.131 213 E CB -0.301 29.373 29.700 -0.044 0.000 1.098 213 E HN 0.020 nan 8.360 nan 0.000 0.459 214 c N 0.000 118.556 118.600 -0.073 0.000 2.653 214 c HA 0.000 4.613 4.570 0.072 0.000 0.325 214 c CA 0.000 56.277 56.329 -0.087 0.000 1.963 214 c CB 0.000 42.450 42.510 -0.101 0.000 2.134 214 c HN 0.000 nan 8.230 nan 0.000 0.568