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 1cv8_1_A DATA FIRST_RESID 2 DATA SEQUENCE NEQYVNKLEN FKIRETQGNN GWCAGYTMSA LLNATYNTNK YHAEAVMRFL DATA SEQUENCE HPNLQGQQFQ FTGLTPREMI YFGQTQGRSP QLLNRMTTYN EVDNLTKNNK DATA SEQUENCE GIAILGSRVE SRNGMHAGHA MAVVGNAKLN NGQEVIIIWN PWDNGFMTQD DATA SEQUENCE AKNNVIPVSN GDHYQWYSSI YGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.534 175.510 0.040 0.000 1.280 2 N CA 0.000 53.071 53.050 0.035 0.000 0.885 2 N CB 0.000 38.509 38.487 0.037 0.000 1.341 3 E N 0.936 121.161 120.200 0.042 0.000 2.204 3 E HA 0.235 4.602 4.350 0.028 0.000 0.276 3 E C 0.478 177.115 176.600 0.062 0.000 0.974 3 E CA -0.415 56.017 56.400 0.053 0.000 0.815 3 E CB 1.341 31.065 29.700 0.041 0.000 1.119 3 E HN 0.275 nan 8.360 nan 0.000 0.393 4 Q N 2.128 121.982 119.800 0.090 0.000 2.396 4 Q HA 0.049 4.406 4.340 0.028 0.000 0.209 4 Q C -0.453 175.653 176.000 0.177 0.000 0.906 4 Q CA 0.275 56.141 55.803 0.104 0.000 0.927 4 Q CB 0.501 29.292 28.738 0.087 0.000 1.069 4 Q HN 0.589 nan 8.270 nan 0.000 0.523 5 Y N -0.122 120.203 120.300 0.041 0.000 2.442 5 Y HA 0.523 5.088 4.550 0.026 0.000 0.330 5 Y C -2.067 173.865 175.900 0.052 0.000 1.100 5 Y CA -1.067 57.062 58.100 0.047 0.000 1.034 5 Y CB 2.025 40.523 38.460 0.063 0.000 1.285 5 Y HN -0.152 nan 8.280 nan 0.000 0.440 6 V N 5.706 125.266 119.914 -0.589 0.000 2.569 6 V HA 0.388 4.525 4.120 0.028 0.000 0.301 6 V C -1.293 174.428 176.094 -0.621 0.000 1.044 6 V CA -0.830 61.188 62.300 -0.468 0.000 0.874 6 V CB 1.859 33.565 31.823 -0.196 0.000 1.002 6 V HN 0.735 nan 8.190 nan 0.000 0.424 7 N N 4.275 122.650 118.700 -0.542 0.000 2.531 7 N HA 0.497 5.253 4.740 0.028 0.000 0.268 7 N C -0.958 174.417 175.510 -0.225 0.000 1.023 7 N CA -0.404 52.421 53.050 -0.376 0.000 0.896 7 N CB 1.262 39.542 38.487 -0.345 0.000 1.233 7 N HN 0.668 nan 8.380 nan 0.000 0.512 8 K N 2.048 122.347 120.400 -0.168 0.000 2.340 8 K HA 0.452 4.789 4.320 0.028 0.000 0.244 8 K C -0.453 176.088 176.600 -0.100 0.000 0.973 8 K CA -0.957 55.236 56.287 -0.157 0.000 0.828 8 K CB 1.987 34.403 32.500 -0.140 0.000 1.226 8 K HN 0.339 nan 8.250 nan 0.000 0.437 9 L N 3.106 124.268 121.223 -0.103 0.000 2.500 9 L HA -0.037 4.320 4.340 0.028 0.000 0.272 9 L C 1.714 178.605 176.870 0.035 0.000 1.149 9 L CA 0.373 55.205 54.840 -0.014 0.000 0.897 9 L CB 0.247 42.330 42.059 0.041 0.000 1.178 9 L HN 0.765 nan 8.230 nan 0.000 0.473 10 E N 2.509 122.723 120.200 0.023 0.000 2.108 10 E HA -0.241 4.126 4.350 0.028 0.000 0.203 10 E C 0.563 177.196 176.600 0.055 0.000 1.022 10 E CA 1.605 58.023 56.400 0.030 0.000 0.823 10 E CB 0.182 29.892 29.700 0.016 0.000 0.744 10 E HN 0.669 nan 8.360 nan 0.000 0.456 11 N N -0.193 118.544 118.700 0.063 0.000 2.279 11 N HA 0.026 4.782 4.740 0.028 0.000 0.226 11 N C -0.446 175.097 175.510 0.054 0.000 1.126 11 N CA -0.090 52.989 53.050 0.049 0.000 0.846 11 N CB 0.042 38.544 38.487 0.024 0.000 1.050 11 N HN 0.007 nan 8.380 nan 0.000 0.502 12 F N 2.243 122.175 119.950 -0.030 0.000 2.484 12 F HA 0.161 4.705 4.527 0.028 0.000 0.360 12 F C 0.528 176.311 175.800 -0.029 0.000 1.101 12 F CA 0.071 58.043 58.000 -0.047 0.000 1.251 12 F CB 0.608 39.563 39.000 -0.075 0.000 1.132 12 F HN -0.191 nan 8.300 nan 0.000 0.570 13 K N 7.046 127.228 120.400 -0.364 0.000 2.513 13 K HA 0.442 4.779 4.320 0.028 0.000 0.251 13 K C -1.394 174.947 176.600 -0.432 0.000 0.939 13 K CA -0.686 55.476 56.287 -0.208 0.000 0.793 13 K CB 1.280 33.687 32.500 -0.155 0.000 1.241 13 K HN 0.653 nan 8.250 nan 0.000 0.431 14 I N 4.763 125.143 120.570 -0.318 0.000 2.452 14 I HA 0.171 4.357 4.170 0.028 0.000 0.287 14 I C 1.079 177.061 176.117 -0.224 0.000 1.079 14 I CA 0.020 61.049 61.300 -0.452 0.000 1.387 14 I CB 0.863 38.645 38.000 -0.364 0.000 1.404 14 I HN 0.611 nan 8.210 nan 0.000 0.522 15 R N 4.638 125.032 120.500 -0.177 0.000 2.446 15 R HA 0.186 4.542 4.340 0.028 0.000 0.254 15 R C -0.444 175.911 176.300 0.092 0.000 0.918 15 R CA 0.084 56.164 56.100 -0.033 0.000 1.069 15 R CB 0.684 30.953 30.300 -0.052 0.000 1.194 15 R HN 0.731 nan 8.270 nan 0.000 0.534 16 E N -0.165 120.142 120.200 0.179 0.000 2.407 16 E HA 0.270 4.637 4.350 0.028 0.000 0.279 16 E C -1.217 175.630 176.600 0.412 0.000 1.012 16 E CA -0.991 55.597 56.400 0.313 0.000 0.800 16 E CB 1.632 31.599 29.700 0.444 0.000 1.276 16 E HN -0.058 nan 8.360 nan 0.000 0.452 17 T N -1.962 112.768 114.554 0.294 0.000 2.916 17 T HA 0.355 4.722 4.350 0.028 0.000 0.292 17 T C -0.478 174.123 174.700 -0.165 0.000 1.055 17 T CA -0.981 61.199 62.100 0.134 0.000 1.009 17 T CB 1.798 70.759 68.868 0.156 0.000 1.118 17 T HN 0.552 nan 8.240 nan 0.000 0.497 18 Q N 0.736 120.245 119.800 -0.486 0.000 2.295 18 Q HA 0.502 4.859 4.340 0.028 0.000 0.259 18 Q C 0.509 176.438 176.000 -0.119 0.000 0.976 18 Q CA -0.410 55.076 55.803 -0.529 0.000 0.923 18 Q CB 0.336 28.760 28.738 -0.524 0.000 1.185 18 Q HN 0.948 nan 8.270 nan 0.000 0.410 19 G N 2.819 111.580 108.800 -0.065 0.000 3.182 19 G HA2 -0.018 3.959 3.960 0.028 0.000 0.167 19 G HA3 -0.018 3.959 3.960 0.028 0.000 0.167 19 G C -0.331 174.508 174.900 -0.103 0.000 1.537 19 G CA -0.457 44.600 45.100 -0.072 0.000 1.046 19 G HN 0.659 nan 8.290 nan 0.000 0.580 20 N N 1.211 119.844 118.700 -0.112 0.000 2.868 20 N HA 0.265 5.021 4.740 0.028 0.000 0.252 20 N C -0.702 174.688 175.510 -0.200 0.000 1.130 20 N CA -0.503 52.509 53.050 -0.064 0.000 1.026 20 N CB -0.662 37.827 38.487 0.002 0.000 1.335 20 N HN 0.606 nan 8.380 nan 0.000 0.516 21 N N -1.055 117.499 118.700 -0.243 0.000 3.020 21 N HA 0.390 5.146 4.740 0.028 0.000 0.248 21 N C -0.140 175.238 175.510 -0.221 0.000 1.480 21 N CA -1.013 51.644 53.050 -0.655 0.000 0.874 21 N CB 0.389 37.982 38.487 -1.489 0.000 1.433 21 N HN -0.007 nan 8.380 nan 0.000 0.530 22 G N -1.185 107.501 108.800 -0.190 0.000 3.959 22 G HA2 0.196 4.172 3.960 0.028 0.000 0.298 22 G HA3 0.196 4.172 3.960 0.028 0.000 0.298 22 G C -0.944 174.136 174.900 0.300 0.000 1.211 22 G CA -0.401 44.792 45.100 0.156 0.000 1.001 22 G HN 0.481 nan 8.290 nan 0.000 0.561 23 W N 0.438 121.811 121.300 0.121 0.000 3.015 23 W HA 0.219 4.895 4.660 0.026 0.000 0.429 23 W C 1.725 178.351 176.519 0.178 0.000 0.976 23 W CA -1.699 55.678 57.345 0.054 0.000 2.086 23 W CB -1.315 28.111 29.460 -0.057 0.000 1.125 23 W HN 0.420 nan 8.180 nan 0.000 0.721 24 C N -0.472 119.039 119.300 0.351 0.000 2.403 24 C HA -0.071 4.405 4.460 0.028 0.000 0.277 24 C C 2.680 177.693 174.990 0.038 0.000 1.248 24 C CA 1.583 60.701 59.018 0.167 0.000 1.762 24 C CB -1.317 26.338 27.740 -0.142 0.000 2.014 24 C HN 0.308 nan 8.230 nan 0.000 0.486 25 A N 1.333 124.155 122.820 0.003 0.000 2.014 25 A HA 0.294 4.631 4.320 0.028 0.000 0.218 25 A C 2.467 179.979 177.584 -0.119 0.000 1.163 25 A CA 1.714 53.704 52.037 -0.080 0.000 0.652 25 A CB -1.364 17.604 19.000 -0.054 0.000 0.808 25 A HN 0.728 nan 8.150 nan 0.000 0.449 26 G N -1.176 107.553 108.800 -0.119 0.000 2.404 26 G HA2 -0.187 3.790 3.960 0.028 0.000 0.215 26 G HA3 -0.187 3.790 3.960 0.028 0.000 0.215 26 G C 1.420 176.199 174.900 -0.201 0.000 1.174 26 G CA 1.141 46.080 45.100 -0.268 0.000 0.780 26 G HN 0.529 nan 8.290 nan 0.000 0.537 27 Y N 1.211 121.525 120.300 0.023 0.000 2.128 27 Y HA -0.138 4.427 4.550 0.026 0.000 0.284 27 Y C 3.368 179.353 175.900 0.143 0.000 1.154 27 Y CA 1.787 59.958 58.100 0.119 0.000 1.149 27 Y CB -0.826 37.712 38.460 0.129 0.000 0.976 27 Y HN 0.117 nan 8.280 nan 0.000 0.505 28 T N -0.036 114.605 114.554 0.145 0.000 2.708 28 T HA -0.197 4.170 4.350 0.028 0.000 0.266 28 T C 1.913 176.578 174.700 -0.057 0.000 1.037 28 T CA 1.675 63.823 62.100 0.079 0.000 1.146 28 T CB -0.335 68.460 68.868 -0.122 0.000 0.865 28 T HN 0.286 nan 8.240 nan 0.000 0.435 29 M N 0.750 120.226 119.600 -0.206 0.000 2.254 29 M HA -0.024 4.472 4.480 0.028 0.000 0.265 29 M C 2.603 178.770 176.300 -0.222 0.000 1.066 29 M CA 0.932 56.010 55.300 -0.371 0.000 1.123 29 M CB -0.260 32.113 32.600 -0.378 0.000 1.388 29 M HN 0.131 nan 8.290 nan 0.000 0.425 30 S N 0.772 116.390 115.700 -0.138 0.000 2.368 30 S HA -0.064 4.423 4.470 0.028 0.000 0.224 30 S C 2.095 176.635 174.600 -0.099 0.000 1.029 30 S CA 1.349 59.494 58.200 -0.092 0.000 0.988 30 S CB -0.284 62.886 63.200 -0.050 0.000 0.838 30 S HN 0.558 nan 8.310 nan 0.000 0.462 31 A N 1.190 123.964 122.820 -0.076 0.000 1.930 31 A HA 0.078 4.415 4.320 0.028 0.000 0.217 31 A C 2.077 179.509 177.584 -0.253 0.000 1.175 31 A CA 0.937 52.806 52.037 -0.279 0.000 0.627 31 A CB -0.582 18.230 19.000 -0.314 0.000 0.815 31 A HN 0.442 nan 8.150 nan 0.000 0.443 32 L N -0.849 120.342 121.223 -0.053 0.000 2.072 32 L HA -0.114 4.242 4.340 0.028 0.000 0.205 32 L C 2.489 179.343 176.870 -0.026 0.000 1.079 32 L CA 0.872 55.729 54.840 0.029 0.000 0.752 32 L CB -0.449 41.615 42.059 0.008 0.000 0.906 32 L HN 0.348 nan 8.230 nan 0.000 0.436 33 L N -0.467 120.695 121.223 -0.101 0.000 2.109 33 L HA -0.157 4.200 4.340 0.028 0.000 0.207 33 L C 2.335 179.251 176.870 0.077 0.000 1.086 33 L CA 0.719 55.507 54.840 -0.087 0.000 0.760 33 L CB -0.566 41.215 42.059 -0.463 0.000 0.910 33 L HN 0.314 nan 8.230 nan 0.000 0.437 34 N N 0.397 119.130 118.700 0.054 0.000 2.104 34 N HA -0.181 4.576 4.740 0.028 0.000 0.190 34 N C 1.837 177.358 175.510 0.020 0.000 1.024 34 N CA 1.637 54.735 53.050 0.080 0.000 0.853 34 N CB -0.253 38.204 38.487 -0.050 0.000 1.008 34 N HN 0.342 nan 8.380 nan 0.000 0.424 35 A N 0.300 123.088 122.820 -0.053 0.000 1.897 35 A HA -0.101 4.236 4.320 0.028 0.000 0.215 35 A C 2.349 179.946 177.584 0.023 0.000 1.181 35 A CA 2.154 54.184 52.037 -0.012 0.000 0.620 35 A CB -1.033 18.003 19.000 0.060 0.000 0.821 35 A HN 0.501 nan 8.150 nan 0.000 0.443 36 T N -4.489 110.063 114.554 -0.003 0.000 2.985 36 T HA -0.052 4.315 4.350 0.028 0.000 0.266 36 T C 1.514 176.152 174.700 -0.103 0.000 1.076 36 T CA 1.210 63.261 62.100 -0.080 0.000 1.135 36 T CB -0.413 68.358 68.868 -0.162 0.000 0.890 36 T HN 0.362 nan 8.240 nan 0.000 0.480 37 Y N 1.758 122.073 120.300 0.025 0.000 2.482 37 Y HA 0.375 4.942 4.550 0.029 0.000 0.270 37 Y C 1.157 177.067 175.900 0.017 0.000 1.152 37 Y CA -1.171 56.947 58.100 0.030 0.000 1.292 37 Y CB -0.550 37.954 38.460 0.072 0.000 1.070 37 Y HN 0.380 nan 8.280 nan 0.000 0.528 38 N N 0.760 119.547 118.700 0.146 0.000 2.708 38 N HA -0.212 4.545 4.740 0.028 0.000 0.255 38 N C -0.430 175.118 175.510 0.064 0.000 1.046 38 N CA 0.660 53.756 53.050 0.077 0.000 0.715 38 N CB -0.511 38.010 38.487 0.057 0.000 0.895 38 N HN 0.301 nan 8.380 nan 0.000 0.545 39 T N -0.229 114.365 114.554 0.067 0.000 2.804 39 T HA 0.532 4.899 4.350 0.028 0.000 0.290 39 T C 0.218 174.908 174.700 -0.016 0.000 1.099 39 T CA -0.024 62.087 62.100 0.018 0.000 1.011 39 T CB 1.175 70.045 68.868 0.003 0.000 1.291 39 T HN 0.443 nan 8.240 nan 0.000 0.523 40 N N -0.291 118.373 118.700 -0.060 0.000 2.194 40 N HA 0.142 4.898 4.740 0.028 0.000 0.231 40 N C 0.839 176.252 175.510 -0.161 0.000 1.247 40 N CA -0.349 52.644 53.050 -0.095 0.000 0.884 40 N CB -0.020 38.433 38.487 -0.056 0.000 1.146 40 N HN 0.677 nan 8.380 nan 0.000 0.516 41 K N -0.735 119.534 120.400 -0.218 0.000 2.305 41 K HA 0.014 4.351 4.320 0.028 0.000 0.199 41 K C -0.464 175.884 176.600 -0.420 0.000 1.047 41 K CA 0.284 56.392 56.287 -0.297 0.000 0.976 41 K CB -0.204 32.039 32.500 -0.429 0.000 0.765 41 K HN 0.071 nan 8.250 nan 0.000 0.474 42 Y N 1.763 121.901 120.300 -0.268 0.000 2.299 42 Y HA 0.271 4.839 4.550 0.031 0.000 0.326 42 Y C 0.326 175.881 175.900 -0.574 0.000 1.164 42 Y CA -0.463 57.486 58.100 -0.251 0.000 1.234 42 Y CB 0.819 39.214 38.460 -0.109 0.000 1.219 42 Y HN 0.037 nan 8.280 nan 0.000 0.497 43 H N 0.282 119.395 119.070 0.072 0.000 2.930 43 H HA 0.380 4.953 4.556 0.028 0.000 0.371 43 H C 0.309 175.551 175.328 -0.143 0.000 1.169 43 H CA -0.333 55.701 56.048 -0.023 0.000 1.157 43 H CB 2.240 31.983 29.762 -0.033 0.000 1.789 43 H HN 0.744 nan 8.280 nan 0.000 0.547 44 A N 1.489 124.202 122.820 -0.179 0.000 1.908 44 A HA -0.214 4.123 4.320 0.028 0.000 0.218 44 A C 2.062 179.341 177.584 -0.508 0.000 1.181 44 A CA 2.174 53.939 52.037 -0.452 0.000 0.627 44 A CB -0.471 17.884 19.000 -1.075 0.000 0.818 44 A HN 0.847 nan 8.150 nan 0.000 0.445 45 E N -0.228 119.722 120.200 -0.418 0.000 2.077 45 E HA -0.133 4.234 4.350 0.028 0.000 0.193 45 E C 2.065 178.463 176.600 -0.336 0.000 0.989 45 E CA 1.128 57.158 56.400 -0.617 0.000 0.800 45 E CB -0.269 29.305 29.700 -0.211 0.000 0.746 45 E HN 0.553 nan 8.360 nan 0.000 0.452 46 A N 0.280 123.014 122.820 -0.143 0.000 1.969 46 A HA -0.098 4.239 4.320 0.028 0.000 0.218 46 A C 2.355 179.905 177.584 -0.057 0.000 1.169 46 A CA 1.205 53.215 52.037 -0.044 0.000 0.635 46 A CB -0.454 18.573 19.000 0.045 0.000 0.810 46 A HN 0.221 nan 8.150 nan 0.000 0.445 47 V N 0.214 120.010 119.914 -0.198 0.000 2.295 47 V HA -0.298 3.838 4.120 0.028 0.000 0.246 47 V C 2.698 178.596 176.094 -0.328 0.000 1.049 47 V CA 2.050 64.111 62.300 -0.398 0.000 1.024 47 V CB -0.701 30.700 31.823 -0.703 0.000 0.648 47 V HN 0.516 nan 8.190 nan 0.000 0.447 48 M N -0.205 119.130 119.600 -0.443 0.000 2.117 48 M HA -0.146 4.351 4.480 0.028 0.000 0.262 48 M C 2.317 178.583 176.300 -0.056 0.000 1.065 48 M CA 1.719 56.744 55.300 -0.458 0.000 1.114 48 M CB -1.429 30.573 32.600 -0.996 0.000 1.361 48 M HN 0.273 nan 8.290 nan 0.000 0.408 49 R N 0.569 121.113 120.500 0.074 0.000 2.115 49 R HA -0.123 4.234 4.340 0.028 0.000 0.230 49 R C 1.966 178.307 176.300 0.069 0.000 1.111 49 R CA 1.239 57.396 56.100 0.095 0.000 0.976 49 R CB -1.135 29.146 30.300 -0.031 0.000 0.870 49 R HN 0.302 nan 8.270 nan 0.000 0.445 50 F N 0.213 120.152 119.950 -0.018 0.000 2.102 50 F HA -0.077 4.466 4.527 0.026 0.000 0.298 50 F C 1.537 177.385 175.800 0.079 0.000 1.105 50 F CA 1.622 59.650 58.000 0.047 0.000 1.239 50 F CB -0.177 38.890 39.000 0.111 0.000 0.991 50 F HN 0.039 nan 8.300 nan 0.000 0.474 51 L N -1.105 120.053 121.223 -0.109 0.000 2.240 51 L HA -0.057 4.300 4.340 0.028 0.000 0.211 51 L C 0.388 177.247 176.870 -0.019 0.000 1.106 51 L CA 0.747 55.488 54.840 -0.165 0.000 0.793 51 L CB -0.430 41.517 42.059 -0.188 0.000 0.927 51 L HN 0.122 nan 8.230 nan 0.000 0.446 52 H N -0.265 118.819 119.070 0.024 0.000 2.348 52 H HA 0.156 4.728 4.556 0.027 0.000 0.232 52 H C -1.656 173.699 175.328 0.046 0.000 1.419 52 H CA -1.642 54.452 56.048 0.076 0.000 1.416 52 H CB 0.759 30.637 29.762 0.193 0.000 1.510 52 H HN 0.000 nan 8.280 nan 0.000 0.507 53 P HA -0.105 nan 4.420 nan 0.000 0.225 53 P C 0.620 177.900 177.300 -0.034 0.000 1.156 53 P CA 0.928 64.013 63.100 -0.025 0.000 0.787 53 P CB 0.604 32.273 31.700 -0.050 0.000 0.802 54 N N -0.576 118.127 118.700 0.005 0.000 2.325 54 N HA 0.111 4.867 4.740 0.028 0.000 0.182 54 N C 0.800 176.318 175.510 0.013 0.000 1.088 54 N CA 0.133 53.181 53.050 -0.004 0.000 0.879 54 N CB 0.215 38.703 38.487 0.002 0.000 0.983 54 N HN 0.242 nan 8.380 nan 0.000 0.471 55 L N 1.400 122.661 121.223 0.065 0.000 2.397 55 L HA 0.204 4.561 4.340 0.028 0.000 0.271 55 L C 0.529 177.458 176.870 0.097 0.000 1.148 55 L CA 0.087 55.000 54.840 0.121 0.000 0.825 55 L CB 0.690 42.889 42.059 0.233 0.000 1.117 55 L HN -0.059 nan 8.230 nan 0.000 0.456 56 Q N 0.989 120.858 119.800 0.116 0.000 2.544 56 Q HA 0.507 4.863 4.340 0.028 0.000 0.291 56 Q C 0.229 176.331 176.000 0.169 0.000 1.068 56 Q CA -0.091 55.764 55.803 0.087 0.000 0.785 56 Q CB 2.341 31.089 28.738 0.018 0.000 1.481 56 Q HN 0.802 nan 8.270 nan 0.000 0.430 57 G N 0.916 109.811 108.800 0.158 0.000 2.566 57 G HA2 -0.382 3.595 3.960 0.028 0.000 0.280 57 G HA3 -0.382 3.595 3.960 0.028 0.000 0.280 57 G C 0.620 175.628 174.900 0.179 0.000 1.225 57 G CA 0.736 45.925 45.100 0.148 0.000 0.966 57 G HN 0.629 nan 8.290 nan 0.000 0.560 58 Q N -0.528 119.369 119.800 0.161 0.000 2.167 58 Q HA -0.105 4.252 4.340 0.028 0.000 0.202 58 Q C 2.763 178.909 176.000 0.244 0.000 0.970 58 Q CA 1.622 57.547 55.803 0.204 0.000 0.855 58 Q CB -0.099 28.816 28.738 0.294 0.000 0.911 58 Q HN 0.678 nan 8.270 nan 0.000 0.438 59 Q N -0.200 119.730 119.800 0.218 0.000 2.084 59 Q HA -0.180 4.177 4.340 0.028 0.000 0.202 59 Q C 1.799 177.943 176.000 0.240 0.000 0.978 59 Q CA 1.166 57.093 55.803 0.207 0.000 0.844 59 Q CB -0.041 28.788 28.738 0.152 0.000 0.898 59 Q HN 0.310 nan 8.270 nan 0.000 0.426 60 F N 1.036 121.067 119.950 0.135 0.000 2.146 60 F HA -0.168 4.376 4.527 0.029 0.000 0.298 60 F C 2.316 178.307 175.800 0.319 0.000 1.096 60 F CA 1.709 59.829 58.000 0.200 0.000 1.275 60 F CB -0.236 38.861 39.000 0.162 0.000 1.008 60 F HN 0.066 nan 8.300 nan 0.000 0.480 61 Q N -0.986 118.820 119.800 0.010 0.000 2.124 61 Q HA -0.178 4.178 4.340 0.028 0.000 0.202 61 Q C 1.255 176.860 176.000 -0.658 0.000 0.977 61 Q CA 1.838 57.378 55.803 -0.437 0.000 0.850 61 Q CB -0.185 28.097 28.738 -0.760 0.000 0.901 61 Q HN 0.460 nan 8.270 nan 0.000 0.429 62 F N -0.745 119.211 119.950 0.010 0.000 2.682 62 F HA 0.247 4.790 4.527 0.027 0.000 0.308 62 F C 0.190 176.037 175.800 0.078 0.000 1.093 62 F CA -0.079 57.920 58.000 -0.000 0.000 1.244 62 F CB 0.800 39.798 39.000 -0.004 0.000 1.052 62 F HN -0.255 nan 8.300 nan 0.000 0.573 63 T N 1.082 115.786 114.554 0.250 0.000 2.749 63 T HA 0.491 4.858 4.350 0.028 0.000 0.295 63 T C 0.836 175.715 174.700 0.298 0.000 0.936 63 T CA -0.227 62.005 62.100 0.219 0.000 1.060 63 T CB 0.904 69.837 68.868 0.108 0.000 0.904 63 T HN 0.293 nan 8.240 nan 0.000 0.500 64 G N 2.434 111.393 108.800 0.265 0.000 2.510 64 G HA2 0.664 4.641 3.960 0.028 0.000 0.280 64 G HA3 0.664 4.641 3.960 0.028 0.000 0.280 64 G C -0.550 174.510 174.900 0.267 0.000 1.386 64 G CA -0.772 44.482 45.100 0.257 0.000 1.047 64 G HN 0.640 nan 8.290 nan 0.000 0.527 65 L N -0.272 121.058 121.223 0.180 0.000 2.322 65 L HA 0.480 4.837 4.340 0.028 0.000 0.269 65 L C 0.849 177.812 176.870 0.154 0.000 1.012 65 L CA -0.946 53.990 54.840 0.161 0.000 0.815 65 L CB 2.153 44.251 42.059 0.066 0.000 1.295 65 L HN 0.706 nan 8.230 nan 0.000 0.438 66 T N -2.642 112.008 114.554 0.160 0.000 2.881 66 T HA 0.318 4.685 4.350 0.028 0.000 0.278 66 T C -2.105 172.679 174.700 0.140 0.000 0.982 66 T CA -1.769 60.418 62.100 0.145 0.000 0.989 66 T CB 1.581 70.530 68.868 0.135 0.000 1.058 66 T HN 0.302 nan 8.240 nan 0.000 0.529 67 P HA -0.036 nan 4.420 nan 0.000 0.217 67 P C 1.680 179.064 177.300 0.139 0.000 1.150 67 P CA 0.605 63.785 63.100 0.133 0.000 0.832 67 P CB 0.063 31.841 31.700 0.130 0.000 0.787 68 R N 0.793 121.371 120.500 0.131 0.000 2.091 68 R HA -0.151 4.205 4.340 0.028 0.000 0.238 68 R C 1.986 178.400 176.300 0.189 0.000 1.136 68 R CA 1.775 57.955 56.100 0.134 0.000 0.959 68 R CB -1.099 29.262 30.300 0.102 0.000 0.856 68 R HN 0.202 nan 8.270 nan 0.000 0.437 69 E N -0.506 119.811 120.200 0.194 0.000 2.110 69 E HA -0.186 4.181 4.350 0.028 0.000 0.193 69 E C 2.025 178.797 176.600 0.286 0.000 0.988 69 E CA 1.654 58.206 56.400 0.253 0.000 0.804 69 E CB -0.136 29.685 29.700 0.201 0.000 0.745 69 E HN 0.378 nan 8.360 nan 0.000 0.458 70 M N 0.185 119.920 119.600 0.225 0.000 2.159 70 M HA -0.148 4.349 4.480 0.028 0.000 0.263 70 M C 2.229 178.731 176.300 0.336 0.000 1.063 70 M CA 1.318 56.777 55.300 0.265 0.000 1.110 70 M CB -0.164 32.562 32.600 0.209 0.000 1.374 70 M HN 0.122 nan 8.290 nan 0.000 0.411 71 I N -1.255 119.456 120.570 0.236 0.000 2.233 71 I HA -0.284 3.903 4.170 0.028 0.000 0.243 71 I C 2.486 178.703 176.117 0.166 0.000 1.093 71 I CA 1.152 62.533 61.300 0.135 0.000 1.380 71 I CB -0.456 37.593 38.000 0.082 0.000 1.067 71 I HN 0.212 nan 8.210 nan 0.000 0.413 72 Y N 1.200 121.575 120.300 0.125 0.000 2.181 72 Y HA -0.337 4.229 4.550 0.026 0.000 0.288 72 Y C 2.311 178.325 175.900 0.190 0.000 1.146 72 Y CA 1.308 59.488 58.100 0.134 0.000 1.164 72 Y CB -0.707 37.845 38.460 0.153 0.000 0.982 72 Y HN 0.135 nan 8.280 nan 0.000 0.515 73 F N 0.702 120.644 119.950 -0.013 0.000 2.091 73 F HA -0.128 4.414 4.527 0.025 0.000 0.299 73 F C 2.437 178.178 175.800 -0.097 0.000 1.103 73 F CA 2.162 60.113 58.000 -0.081 0.000 1.228 73 F CB -0.972 38.059 39.000 0.052 0.000 0.984 73 F HN 0.082 nan 8.300 nan 0.000 0.477 74 G N -0.909 107.895 108.800 0.007 0.000 2.422 74 G HA2 -0.248 3.729 3.960 0.028 0.000 0.218 74 G HA3 -0.248 3.729 3.960 0.028 0.000 0.218 74 G C 1.503 176.247 174.900 -0.260 0.000 1.146 74 G CA 0.759 45.788 45.100 -0.120 0.000 0.769 74 G HN 0.469 nan 8.290 nan 0.000 0.547 75 Q N -0.061 119.608 119.800 -0.219 0.000 2.119 75 Q HA -0.089 4.268 4.340 0.028 0.000 0.201 75 Q C 2.928 178.781 176.000 -0.245 0.000 0.972 75 Q CA 1.657 57.353 55.803 -0.179 0.000 0.847 75 Q CB -0.278 28.418 28.738 -0.070 0.000 0.903 75 Q HN 0.649 nan 8.270 nan 0.000 0.433 76 T N -1.382 112.919 114.554 -0.421 0.000 2.962 76 T HA -0.098 4.269 4.350 0.028 0.000 0.270 76 T C 1.369 175.829 174.700 -0.400 0.000 1.088 76 T CA 0.714 62.561 62.100 -0.423 0.000 1.127 76 T CB 0.110 68.645 68.868 -0.555 0.000 0.883 76 T HN 0.049 nan 8.240 nan 0.000 0.493 77 Q N 0.848 120.380 119.800 -0.447 0.000 2.211 77 Q HA 0.380 4.737 4.340 0.028 0.000 0.231 77 Q C 1.322 177.294 176.000 -0.047 0.000 0.865 77 Q CA 0.400 56.037 55.803 -0.277 0.000 0.997 77 Q CB 0.239 28.732 28.738 -0.409 0.000 1.101 77 Q HN 0.774 nan 8.270 nan 0.000 0.468 78 G N 1.422 110.177 108.800 -0.076 0.000 2.137 78 G HA2 -0.230 3.747 3.960 0.028 0.000 0.237 78 G HA3 -0.230 3.747 3.960 0.028 0.000 0.237 78 G C 0.078 174.963 174.900 -0.026 0.000 1.002 78 G CA -0.072 45.031 45.100 0.005 0.000 0.702 78 G HN 0.128 nan 8.290 nan 0.000 0.515 79 R N -0.585 119.853 120.500 -0.104 0.000 2.919 79 R HA 0.780 5.136 4.340 0.028 0.000 0.260 79 R C -0.449 175.743 176.300 -0.181 0.000 1.067 79 R CA -0.708 55.294 56.100 -0.163 0.000 1.003 79 R CB 1.486 31.652 30.300 -0.223 0.000 1.192 79 R HN 0.133 nan 8.270 nan 0.000 0.488 80 S N 1.929 117.506 115.700 -0.206 0.000 2.060 80 S HA 0.326 4.812 4.470 0.028 0.000 0.156 80 S C -2.455 171.969 174.600 -0.293 0.000 1.690 80 S CA -1.065 57.017 58.200 -0.197 0.000 1.238 80 S CB 1.073 64.190 63.200 -0.138 0.000 1.150 80 S HN 0.280 nan 8.310 nan 0.000 0.437 81 P HA 0.253 nan 4.420 nan 0.000 0.271 81 P C -0.566 176.485 177.300 -0.415 0.000 1.218 81 P CA -0.289 62.495 63.100 -0.527 0.000 0.780 81 P CB 0.507 31.789 31.700 -0.697 0.000 0.901 82 Q N 1.260 120.704 119.800 -0.595 0.000 2.356 82 Q HA 0.428 4.785 4.340 0.028 0.000 0.270 82 Q C -0.920 174.865 176.000 -0.358 0.000 1.058 82 Q CA -1.036 54.462 55.803 -0.509 0.000 0.802 82 Q CB 2.454 30.736 28.738 -0.759 0.000 1.303 82 Q HN 0.326 nan 8.270 nan 0.000 0.444 83 L N 2.996 124.143 121.223 -0.127 0.000 2.305 83 L HA 0.425 4.782 4.340 0.028 0.000 0.281 83 L C -1.209 175.711 176.870 0.084 0.000 1.085 83 L CA -0.427 54.415 54.840 0.004 0.000 0.813 83 L CB 0.642 42.721 42.059 0.034 0.000 1.157 83 L HN 0.553 nan 8.230 nan 0.000 0.436 84 L N 4.844 126.165 121.223 0.164 0.000 2.325 84 L HA 0.495 4.852 4.340 0.028 0.000 0.281 84 L C -0.256 176.690 176.870 0.127 0.000 1.004 84 L CA 0.069 55.018 54.840 0.182 0.000 0.823 84 L CB 1.364 43.578 42.059 0.258 0.000 1.236 84 L HN 0.675 nan 8.230 nan 0.000 0.415 85 N N 4.895 123.656 118.700 0.101 0.000 2.843 85 N HA 0.287 5.044 4.740 0.028 0.000 0.284 85 N C -0.886 174.679 175.510 0.091 0.000 1.274 85 N CA -0.196 52.920 53.050 0.110 0.000 1.045 85 N CB 0.006 38.559 38.487 0.109 0.000 1.370 85 N HN 0.612 nan 8.380 nan 0.000 0.525 86 R N -1.713 118.819 120.500 0.054 0.000 2.756 86 R HA 0.290 4.647 4.340 0.028 0.000 0.273 86 R C -1.180 175.029 176.300 -0.151 0.000 1.030 86 R CA -0.988 55.098 56.100 -0.024 0.000 0.887 86 R CB 0.644 30.911 30.300 -0.056 0.000 1.274 86 R HN -0.019 nan 8.270 nan 0.000 0.461 87 M N 2.403 121.743 119.600 -0.434 0.000 2.239 87 M HA 0.134 4.631 4.480 0.028 0.000 0.348 87 M C -0.334 175.586 176.300 -0.634 0.000 1.239 87 M CA 0.190 54.844 55.300 -1.076 0.000 1.114 87 M CB 0.966 32.875 32.600 -1.151 0.000 1.641 87 M HN 0.788 nan 8.290 nan 0.000 0.453 88 T N 1.933 116.160 114.554 -0.546 0.000 2.918 88 T HA 0.299 4.665 4.350 0.028 0.000 0.302 88 T C 0.467 174.997 174.700 -0.282 0.000 1.045 88 T CA -0.521 61.424 62.100 -0.259 0.000 1.114 88 T CB 0.458 69.282 68.868 -0.073 0.000 0.965 88 T HN 0.786 nan 8.240 nan 0.000 0.540 89 T N 0.389 114.843 114.554 -0.167 0.000 2.788 89 T HA 0.156 4.523 4.350 0.028 0.000 0.287 89 T C 0.918 175.610 174.700 -0.014 0.000 1.007 89 T CA -0.695 61.351 62.100 -0.090 0.000 1.005 89 T CB 0.276 69.114 68.868 -0.049 0.000 1.012 89 T HN 0.627 nan 8.240 nan 0.000 0.530 90 Y N 1.966 122.224 120.300 -0.070 0.000 2.114 90 Y HA -0.222 4.342 4.550 0.024 0.000 0.282 90 Y C 2.272 178.161 175.900 -0.020 0.000 1.165 90 Y CA 2.288 60.372 58.100 -0.026 0.000 1.148 90 Y CB -0.617 37.837 38.460 -0.010 0.000 0.972 90 Y HN 0.640 nan 8.280 nan 0.000 0.504 91 N N 0.531 119.273 118.700 0.069 0.000 2.166 91 N HA -0.162 4.595 4.740 0.028 0.000 0.186 91 N C 1.690 177.133 175.510 -0.110 0.000 1.019 91 N CA 1.769 54.799 53.050 -0.034 0.000 0.856 91 N CB -0.375 38.127 38.487 0.024 0.000 0.993 91 N HN 0.582 nan 8.380 nan 0.000 0.426 92 E N 0.191 120.328 120.200 -0.104 0.000 2.051 92 E HA -0.103 4.264 4.350 0.028 0.000 0.192 92 E C 1.960 178.471 176.600 -0.149 0.000 0.991 92 E CA 1.004 57.321 56.400 -0.140 0.000 0.799 92 E CB -0.031 29.573 29.700 -0.161 0.000 0.748 92 E HN 0.050 nan 8.360 nan 0.000 0.449 93 V N 1.511 121.342 119.914 -0.138 0.000 2.332 93 V HA -0.287 3.850 4.120 0.028 0.000 0.248 93 V C 2.010 178.000 176.094 -0.174 0.000 1.055 93 V CA 2.188 64.412 62.300 -0.127 0.000 1.038 93 V CB -0.543 31.226 31.823 -0.091 0.000 0.651 93 V HN 0.278 nan 8.190 nan 0.000 0.450 94 D N 0.146 120.387 120.400 -0.266 0.000 2.104 94 D HA -0.194 4.463 4.640 0.028 0.000 0.194 94 D C 1.989 178.223 176.300 -0.111 0.000 0.994 94 D CA 2.107 55.977 54.000 -0.218 0.000 0.830 94 D CB -0.202 40.436 40.800 -0.270 0.000 0.959 94 D HN 0.582 nan 8.370 nan 0.000 0.452 95 N N -0.921 117.716 118.700 -0.105 0.000 2.135 95 N HA -0.048 4.709 4.740 0.028 0.000 0.186 95 N C 1.895 177.365 175.510 -0.067 0.000 1.027 95 N CA 0.479 53.486 53.050 -0.072 0.000 0.849 95 N CB 0.028 38.469 38.487 -0.077 0.000 1.002 95 N HN 0.145 nan 8.380 nan 0.000 0.425 96 L N 0.529 121.701 121.223 -0.085 0.000 2.042 96 L HA -0.172 4.184 4.340 0.028 0.000 0.210 96 L C 2.247 179.093 176.870 -0.039 0.000 1.076 96 L CA 1.109 55.914 54.840 -0.058 0.000 0.749 96 L CB -0.669 41.347 42.059 -0.071 0.000 0.893 96 L HN 0.245 nan 8.230 nan 0.000 0.432 97 T N -0.780 113.741 114.554 -0.055 0.000 2.777 97 T HA -0.186 4.181 4.350 0.028 0.000 0.266 97 T C 1.931 176.606 174.700 -0.041 0.000 1.040 97 T CA 1.160 63.228 62.100 -0.053 0.000 1.141 97 T CB -0.060 68.756 68.868 -0.086 0.000 0.868 97 T HN 0.239 nan 8.240 nan 0.000 0.444 98 K N 1.041 121.419 120.400 -0.037 0.000 2.147 98 K HA 0.025 4.362 4.320 0.028 0.000 0.205 98 K C 1.635 178.224 176.600 -0.018 0.000 1.049 98 K CA 0.787 57.062 56.287 -0.020 0.000 0.936 98 K CB 0.026 32.521 32.500 -0.008 0.000 0.722 98 K HN 0.160 nan 8.250 nan 0.000 0.446 99 N N 1.234 119.921 118.700 -0.021 0.000 2.370 99 N HA -0.065 4.692 4.740 0.028 0.000 0.198 99 N C -0.358 175.140 175.510 -0.020 0.000 1.156 99 N CA 0.279 53.318 53.050 -0.018 0.000 0.839 99 N CB 0.157 38.634 38.487 -0.016 0.000 0.989 99 N HN 0.140 nan 8.380 nan 0.000 0.468 100 N N 1.013 119.701 118.700 -0.020 0.000 2.738 100 N HA -0.190 4.566 4.740 0.028 0.000 0.249 100 N C -1.346 174.149 175.510 -0.024 0.000 1.047 100 N CA 0.787 53.824 53.050 -0.022 0.000 0.707 100 N CB -1.029 37.440 38.487 -0.031 0.000 0.937 100 N HN 0.253 nan 8.380 nan 0.000 0.545 101 K N -0.041 120.358 120.400 -0.000 0.000 2.323 101 K HA 0.568 4.905 4.320 0.028 0.000 0.259 101 K C 0.573 177.214 176.600 0.068 0.000 0.947 101 K CA -0.426 55.876 56.287 0.025 0.000 0.819 101 K CB 1.602 34.137 32.500 0.058 0.000 1.109 101 K HN 0.247 nan 8.250 nan 0.000 0.429 102 G N 2.540 111.403 108.800 0.105 0.000 2.476 102 G HA2 0.547 4.524 3.960 0.028 0.000 0.286 102 G HA3 0.547 4.524 3.960 0.028 0.000 0.286 102 G C -0.358 174.682 174.900 0.234 0.000 1.177 102 G CA -0.607 44.588 45.100 0.158 0.000 0.870 102 G HN 0.506 nan 8.290 nan 0.000 0.528 103 I N 0.925 121.605 120.570 0.183 0.000 2.447 103 I HA 0.458 4.644 4.170 0.028 0.000 0.287 103 I C 0.341 176.530 176.117 0.120 0.000 1.023 103 I CA -0.793 60.633 61.300 0.212 0.000 1.083 103 I CB 2.102 40.206 38.000 0.173 0.000 1.245 103 I HN 0.555 nan 8.210 nan 0.000 0.434 104 A N 7.420 130.325 122.820 0.141 0.000 2.309 104 A HA 0.761 5.098 4.320 0.028 0.000 0.298 104 A C -0.425 177.096 177.584 -0.106 0.000 1.165 104 A CA -0.389 51.632 52.037 -0.028 0.000 0.821 104 A CB 0.466 19.449 19.000 -0.028 0.000 1.102 104 A HN 0.689 nan 8.150 nan 0.000 0.500 105 I N 2.460 122.824 120.570 -0.343 0.000 2.353 105 I HA 0.238 4.425 4.170 0.028 0.000 0.293 105 I C -0.546 175.307 176.117 -0.441 0.000 0.992 105 I CA -0.143 60.774 61.300 -0.638 0.000 1.268 105 I CB 1.266 38.590 38.000 -1.127 0.000 1.387 105 I HN 0.467 nan 8.210 nan 0.000 0.478 106 L N 6.355 127.359 121.223 -0.365 0.000 2.280 106 L HA 0.608 4.964 4.340 0.028 0.000 0.287 106 L C 0.397 177.061 176.870 -0.343 0.000 1.023 106 L CA -0.419 54.203 54.840 -0.363 0.000 0.819 106 L CB 1.170 42.929 42.059 -0.500 0.000 1.212 106 L HN 0.658 nan 8.230 nan 0.000 0.420 107 G N 1.064 109.853 108.800 -0.018 0.000 2.453 107 G HA2 0.535 4.511 3.960 0.028 0.000 0.323 107 G HA3 0.535 4.511 3.960 0.028 0.000 0.323 107 G C -1.297 173.986 174.900 0.639 0.000 1.198 107 G CA -0.371 44.921 45.100 0.319 0.000 0.959 107 G HN 0.402 nan 8.290 nan 0.000 0.482 108 S N -0.010 116.076 115.700 0.643 0.000 2.561 108 S HA 0.458 4.945 4.470 0.028 0.000 0.303 108 S C 0.011 174.719 174.600 0.179 0.000 1.110 108 S CA -0.793 57.657 58.200 0.417 0.000 1.034 108 S CB 1.068 64.366 63.200 0.163 0.000 1.010 108 S HN 0.632 nan 8.310 nan 0.000 0.482 109 R N 3.819 124.303 120.500 -0.026 0.000 2.449 109 R HA 0.204 4.560 4.340 0.028 0.000 0.296 109 R C 0.915 177.206 176.300 -0.015 0.000 1.047 109 R CA -0.080 55.750 56.100 -0.450 0.000 1.018 109 R CB 0.382 30.469 30.300 -0.354 0.000 0.962 109 R HN 0.651 nan 8.270 nan 0.000 0.428 110 V N 3.258 123.127 119.914 -0.075 0.000 2.323 110 V HA -0.152 3.985 4.120 0.028 0.000 0.244 110 V C 0.268 176.442 176.094 0.133 0.000 1.041 110 V CA 1.527 63.860 62.300 0.056 0.000 1.025 110 V CB -0.332 31.511 31.823 0.034 0.000 0.656 110 V HN 0.744 nan 8.190 nan 0.000 0.451 111 E N 1.245 121.474 120.200 0.049 0.000 2.414 111 E HA 0.234 4.600 4.350 0.028 0.000 0.263 111 E C 0.230 176.802 176.600 -0.046 0.000 1.000 111 E CA 0.154 56.566 56.400 0.020 0.000 0.914 111 E CB 0.429 30.135 29.700 0.009 0.000 0.948 111 E HN 0.589 nan 8.360 nan 0.000 0.444 112 S N 3.027 118.664 115.700 -0.104 0.000 2.747 112 S HA 0.713 5.199 4.470 0.028 0.000 0.300 112 S C -0.259 174.235 174.600 -0.176 0.000 1.121 112 S CA -1.134 56.889 58.200 -0.295 0.000 0.995 112 S CB 1.667 64.612 63.200 -0.425 0.000 1.113 112 S HN 0.451 nan 8.310 nan 0.000 0.547 113 R N 0.496 120.878 120.500 -0.197 0.000 2.569 113 R HA 0.329 4.686 4.340 0.028 0.000 0.293 113 R C -1.125 175.108 176.300 -0.112 0.000 1.186 113 R CA -0.293 55.735 56.100 -0.120 0.000 0.956 113 R CB 0.240 30.483 30.300 -0.095 0.000 1.196 113 R HN 0.784 nan 8.270 nan 0.000 0.444 114 N N 2.675 121.325 118.700 -0.085 0.000 2.714 114 N HA -0.219 4.538 4.740 0.028 0.000 0.252 114 N C 0.587 176.052 175.510 -0.075 0.000 1.014 114 N CA 1.745 54.756 53.050 -0.065 0.000 0.735 114 N CB -0.884 37.572 38.487 -0.051 0.000 0.924 114 N HN 1.111 nan 8.380 nan 0.000 0.540 115 G N -1.501 107.237 108.800 -0.103 0.000 2.189 115 G HA2 -0.360 3.617 3.960 0.028 0.000 0.267 115 G HA3 -0.360 3.617 3.960 0.028 0.000 0.267 115 G C 0.167 174.974 174.900 -0.155 0.000 0.975 115 G CA 0.892 45.933 45.100 -0.098 0.000 0.644 115 G HN 0.469 nan 8.290 nan 0.000 0.537 116 M N 0.667 120.140 119.600 -0.213 0.000 2.404 116 M HA 0.418 4.915 4.480 0.028 0.000 0.338 116 M C -0.303 175.779 176.300 -0.363 0.000 1.150 116 M CA -0.622 54.576 55.300 -0.169 0.000 1.016 116 M CB 1.397 33.960 32.600 -0.061 0.000 1.672 116 M HN 0.125 nan 8.290 nan 0.000 0.448 117 H N 1.776 120.849 119.070 0.005 0.000 2.673 117 H HA 0.423 4.998 4.556 0.033 0.000 0.293 117 H C -0.276 175.086 175.328 0.057 0.000 1.065 117 H CA -0.495 55.557 56.048 0.006 0.000 1.236 117 H CB 0.788 30.542 29.762 -0.014 0.000 1.389 117 H HN 0.837 nan 8.280 nan 0.000 0.481 118 A N 2.921 125.817 122.820 0.128 0.000 2.507 118 A HA 0.363 4.700 4.320 0.028 0.000 0.235 118 A C 0.964 178.746 177.584 0.331 0.000 1.070 118 A CA 0.395 52.554 52.037 0.204 0.000 0.768 118 A CB 0.180 19.310 19.000 0.217 0.000 1.011 118 A HN 0.751 nan 8.150 nan 0.000 0.502 119 G N -0.466 108.525 108.800 0.318 0.000 2.371 119 G HA2 0.540 4.517 3.960 0.028 0.000 0.326 119 G HA3 0.540 4.517 3.960 0.028 0.000 0.326 119 G C -0.969 174.152 174.900 0.369 0.000 1.127 119 G CA -0.232 45.091 45.100 0.371 0.000 0.885 119 G HN 1.049 nan 8.290 nan 0.000 0.477 120 H N 0.145 119.302 119.070 0.145 0.000 2.966 120 H HA 0.628 5.201 4.556 0.027 0.000 0.347 120 H C -0.433 174.760 175.328 -0.224 0.000 1.048 120 H CA -0.157 55.814 56.048 -0.129 0.000 1.295 120 H CB 1.602 31.038 29.762 -0.543 0.000 1.744 120 H HN 0.733 nan 8.280 nan 0.000 0.513 121 A N 5.592 128.071 122.820 -0.567 0.000 2.306 121 A HA 0.735 5.071 4.320 0.028 0.000 0.314 121 A C -0.637 176.509 177.584 -0.731 0.000 1.164 121 A CA -0.547 51.182 52.037 -0.513 0.000 0.822 121 A CB 0.469 19.288 19.000 -0.302 0.000 1.130 121 A HN 0.734 nan 8.150 nan 0.000 0.496 122 M N 0.763 120.016 119.600 -0.578 0.000 2.691 122 M HA 0.667 5.164 4.480 0.028 0.000 0.293 122 M C -0.248 175.841 176.300 -0.350 0.000 1.259 122 M CA -0.623 54.347 55.300 -0.549 0.000 0.827 122 M CB 2.445 34.699 32.600 -0.577 0.000 1.753 122 M HN 0.742 nan 8.290 nan 0.000 0.465 123 A N 0.960 123.660 122.820 -0.199 0.000 2.337 123 A HA 0.768 5.105 4.320 0.028 0.000 0.329 123 A C -0.776 176.707 177.584 -0.169 0.000 1.146 123 A CA -0.694 51.304 52.037 -0.064 0.000 0.800 123 A CB 1.059 20.227 19.000 0.281 0.000 1.220 123 A HN 0.563 nan 8.150 nan 0.000 0.472 124 V N 2.600 122.406 119.914 -0.180 0.000 2.583 124 V HA 0.155 4.292 4.120 0.028 0.000 0.287 124 V C 0.934 176.826 176.094 -0.336 0.000 1.051 124 V CA 0.103 62.275 62.300 -0.212 0.000 1.010 124 V CB 1.393 33.165 31.823 -0.085 0.000 0.988 124 V HN 0.728 nan 8.190 nan 0.000 0.478 125 V N 3.240 122.846 119.914 -0.515 0.000 3.379 125 V HA 0.540 4.677 4.120 0.028 0.000 0.249 125 V C 0.994 176.808 176.094 -0.467 0.000 1.184 125 V CA 1.286 63.105 62.300 -0.801 0.000 1.106 125 V CB 0.099 31.137 31.823 -1.309 0.000 0.826 125 V HN 1.118 nan 8.190 nan 0.000 0.465 126 G N 0.609 109.220 108.800 -0.316 0.000 2.404 126 G HA2 0.190 4.167 3.960 0.028 0.000 0.253 126 G HA3 0.190 4.167 3.960 0.028 0.000 0.253 126 G C -1.854 172.952 174.900 -0.155 0.000 1.253 126 G CA 0.023 44.993 45.100 -0.216 0.000 0.917 126 G HN 0.381 nan 8.290 nan 0.000 0.480 127 N N -0.253 118.359 118.700 -0.148 0.000 2.708 127 N HA 0.776 5.533 4.740 0.028 0.000 0.257 127 N C -0.789 174.714 175.510 -0.013 0.000 1.373 127 N CA -0.009 53.005 53.050 -0.061 0.000 0.843 127 N CB 1.894 40.255 38.487 -0.210 0.000 1.503 127 N HN 1.987 nan 8.380 nan 0.000 0.504 128 A N 0.074 123.019 122.820 0.207 0.000 2.612 128 A HA 0.621 4.958 4.320 0.028 0.000 0.293 128 A C -1.577 176.210 177.584 0.338 0.000 1.075 128 A CA -0.814 51.333 52.037 0.183 0.000 0.680 128 A CB 1.733 20.765 19.000 0.054 0.000 1.279 128 A HN 0.731 nan 8.150 nan 0.000 0.411 129 K N 1.690 122.282 120.400 0.321 0.000 2.323 129 K HA 0.678 5.015 4.320 0.028 0.000 0.259 129 K C -0.868 175.805 176.600 0.121 0.000 0.947 129 K CA -0.527 55.877 56.287 0.195 0.000 0.819 129 K CB 0.795 33.419 32.500 0.207 0.000 1.109 129 K HN 0.677 nan 8.250 nan 0.000 0.429 130 L N 2.890 124.150 121.223 0.063 0.000 2.475 130 L HA 0.151 4.508 4.340 0.028 0.000 0.253 130 L C 1.332 178.226 176.870 0.040 0.000 1.198 130 L CA -0.798 54.072 54.840 0.050 0.000 0.814 130 L CB 0.349 42.429 42.059 0.035 0.000 1.134 130 L HN 0.734 nan 8.230 nan 0.000 0.478 131 N N 1.365 120.087 118.700 0.036 0.000 2.348 131 N HA -0.153 4.603 4.740 0.028 0.000 0.185 131 N C 1.037 176.558 175.510 0.017 0.000 1.019 131 N CA 1.043 54.110 53.050 0.028 0.000 0.880 131 N CB -0.416 38.087 38.487 0.026 0.000 0.965 131 N HN 0.606 nan 8.380 nan 0.000 0.437 132 N N -0.506 118.201 118.700 0.013 0.000 2.314 132 N HA 0.090 4.846 4.740 0.028 0.000 0.200 132 N C 1.035 176.541 175.510 -0.007 0.000 1.135 132 N CA 0.674 53.726 53.050 0.004 0.000 0.835 132 N CB 0.080 38.570 38.487 0.004 0.000 0.989 132 N HN 0.177 nan 8.380 nan 0.000 0.478 133 G N -0.453 108.342 108.800 -0.008 0.000 2.195 133 G HA2 -0.291 3.686 3.960 0.028 0.000 0.246 133 G HA3 -0.291 3.686 3.960 0.028 0.000 0.246 133 G C -0.221 174.646 174.900 -0.055 0.000 0.984 133 G CA -0.041 45.041 45.100 -0.029 0.000 0.633 133 G HN 0.481 nan 8.290 nan 0.000 0.525 134 Q N 0.704 120.480 119.800 -0.041 0.000 2.364 134 Q HA 0.398 4.755 4.340 0.028 0.000 0.267 134 Q C -0.092 175.848 176.000 -0.101 0.000 0.999 134 Q CA 0.325 56.092 55.803 -0.061 0.000 0.886 134 Q CB 0.573 29.297 28.738 -0.023 0.000 1.243 134 Q HN 0.551 nan 8.270 nan 0.000 0.415 135 E N 1.708 121.790 120.200 -0.196 0.000 2.134 135 E HA 0.311 4.677 4.350 0.028 0.000 0.278 135 E C -0.889 175.647 176.600 -0.107 0.000 0.959 135 E CA -0.461 55.700 56.400 -0.398 0.000 0.783 135 E CB 1.213 30.362 29.700 -0.919 0.000 1.095 135 E HN 0.363 nan 8.360 nan 0.000 0.399 136 V N 0.731 120.713 119.914 0.114 0.000 3.001 136 V HA 0.634 4.770 4.120 0.028 0.000 0.314 136 V C -0.425 175.819 176.094 0.250 0.000 1.099 136 V CA -1.001 61.399 62.300 0.166 0.000 0.989 136 V CB 1.685 33.573 31.823 0.109 0.000 1.040 136 V HN 0.505 nan 8.190 nan 0.000 0.434 137 I N 2.871 123.554 120.570 0.188 0.000 2.441 137 I HA 0.506 4.693 4.170 0.028 0.000 0.295 137 I C -0.491 175.667 176.117 0.068 0.000 0.994 137 I CA -0.593 60.795 61.300 0.146 0.000 1.144 137 I CB 1.910 40.047 38.000 0.229 0.000 1.314 137 I HN 0.521 nan 8.210 nan 0.000 0.445 138 I N 6.870 127.420 120.570 -0.032 0.000 2.331 138 I HA 0.413 4.600 4.170 0.028 0.000 0.292 138 I C -0.332 175.654 176.117 -0.218 0.000 0.998 138 I CA -0.263 60.966 61.300 -0.119 0.000 1.267 138 I CB 0.931 38.794 38.000 -0.229 0.000 1.386 138 I HN 0.346 nan 8.210 nan 0.000 0.476 139 I N 4.983 125.459 120.570 -0.157 0.000 2.569 139 I HA 0.323 4.509 4.170 0.028 0.000 0.296 139 I C -1.248 174.858 176.117 -0.019 0.000 1.028 139 I CA -0.610 60.595 61.300 -0.157 0.000 1.082 139 I CB 2.310 40.229 38.000 -0.134 0.000 1.264 139 I HN 0.577 nan 8.210 nan 0.000 0.429 140 W N 7.051 128.224 121.300 -0.212 0.000 2.471 140 W HA 0.434 5.110 4.660 0.027 0.000 0.318 140 W C -0.772 175.701 176.519 -0.076 0.000 1.034 140 W CA -0.696 56.664 57.345 0.025 0.000 1.224 140 W CB 1.073 30.648 29.460 0.191 0.000 1.335 140 W HN 0.336 nan 8.180 nan 0.000 0.452 141 N N 7.221 125.555 118.700 -0.609 0.000 2.426 141 N HA 0.348 5.104 4.740 0.028 0.000 0.275 141 N C -1.812 172.863 175.510 -1.392 0.000 1.019 141 N CA -2.258 50.256 53.050 -0.893 0.000 0.941 141 N CB 2.338 40.448 38.487 -0.628 0.000 1.123 141 N HN 0.137 nan 8.380 nan 0.000 0.486 142 P HA -0.083 nan 4.420 nan 0.000 0.218 142 P C 0.776 177.728 177.300 -0.579 0.000 1.146 142 P CA 1.176 63.426 63.100 -1.417 0.000 0.813 142 P CB 0.025 31.181 31.700 -0.908 0.000 0.778 143 W N -0.289 120.769 121.300 -0.405 0.000 2.465 143 W HA 0.013 4.692 4.660 0.031 0.000 0.268 143 W C 0.245 176.697 176.519 -0.112 0.000 1.242 143 W CA 0.317 57.523 57.345 -0.233 0.000 1.248 143 W CB -1.351 28.003 29.460 -0.176 0.000 1.118 143 W HN 0.070 nan 8.180 nan 0.000 0.587 144 D N -0.500 119.961 120.400 0.102 0.000 2.268 144 D HA 0.027 4.684 4.640 0.028 0.000 0.249 144 D C 0.104 176.599 176.300 0.326 0.000 1.008 144 D CA -0.439 53.671 54.000 0.184 0.000 0.939 144 D CB 0.803 41.688 40.800 0.142 0.000 1.170 144 D HN -0.052 nan 8.370 nan 0.000 0.468 145 N N 0.028 118.849 118.700 0.202 0.000 2.558 145 N HA 0.310 5.067 4.740 0.028 0.000 0.281 145 N C -0.332 175.195 175.510 0.027 0.000 1.219 145 N CA -0.377 52.758 53.050 0.141 0.000 0.942 145 N CB 0.146 38.675 38.487 0.070 0.000 1.241 145 N HN 0.491 nan 8.380 nan 0.000 0.511 146 G N -0.039 108.790 108.800 0.048 0.000 2.441 146 G HA2 0.341 4.317 3.960 0.028 0.000 0.294 146 G HA3 0.341 4.317 3.960 0.028 0.000 0.294 146 G C -1.861 173.071 174.900 0.053 0.000 1.393 146 G CA -0.623 44.377 45.100 -0.166 0.000 0.796 146 G HN 0.059 nan 8.290 nan 0.000 0.494 147 F N -0.184 119.847 119.950 0.136 0.000 2.541 147 F HA 0.840 5.386 4.527 0.030 0.000 0.331 147 F C 0.764 176.599 175.800 0.059 0.000 1.057 147 F CA -1.117 56.947 58.000 0.108 0.000 0.975 147 F CB 1.962 40.987 39.000 0.041 0.000 1.246 147 F HN 0.216 nan 8.300 nan 0.000 0.484 148 M N 0.546 120.296 119.600 0.250 0.000 2.664 148 M HA 0.546 5.043 4.480 0.028 0.000 0.314 148 M C -0.714 175.645 176.300 0.099 0.000 1.200 148 M CA -0.777 54.602 55.300 0.131 0.000 0.916 148 M CB 2.565 35.209 32.600 0.073 0.000 1.717 148 M HN 0.670 nan 8.290 nan 0.000 0.470 149 T N -0.432 114.174 114.554 0.086 0.000 2.812 149 T HA 0.607 4.973 4.350 0.028 0.000 0.282 149 T C -0.925 173.825 174.700 0.084 0.000 0.990 149 T CA -0.841 61.305 62.100 0.077 0.000 0.960 149 T CB 1.788 70.701 68.868 0.075 0.000 0.948 149 T HN 0.608 nan 8.240 nan 0.000 0.438 150 Q N 2.269 122.128 119.800 0.099 0.000 2.331 150 Q HA 0.309 4.665 4.340 0.028 0.000 0.267 150 Q C -0.772 175.299 176.000 0.118 0.000 1.006 150 Q CA -0.524 55.351 55.803 0.121 0.000 0.818 150 Q CB 1.510 30.346 28.738 0.164 0.000 1.276 150 Q HN 0.785 nan 8.270 nan 0.000 0.450 151 D N 2.944 123.399 120.400 0.092 0.000 2.458 151 D HA 0.032 4.688 4.640 0.028 0.000 0.243 151 D C 0.189 176.531 176.300 0.070 0.000 1.146 151 D CA 0.574 54.613 54.000 0.065 0.000 0.877 151 D CB 1.304 42.130 40.800 0.043 0.000 1.176 151 D HN 0.814 nan 8.370 nan 0.000 0.461 152 A N 4.661 127.515 122.820 0.056 0.000 2.121 152 A HA -0.145 4.192 4.320 0.028 0.000 0.218 152 A C 1.870 179.452 177.584 -0.003 0.000 1.154 152 A CA 1.021 53.089 52.037 0.052 0.000 0.679 152 A CB -0.039 19.017 19.000 0.093 0.000 0.795 152 A HN 0.639 nan 8.150 nan 0.000 0.458 153 K N -0.435 119.962 120.400 -0.006 0.000 2.418 153 K HA 0.011 4.348 4.320 0.028 0.000 0.195 153 K C 0.176 176.772 176.600 -0.007 0.000 1.035 153 K CA 0.075 56.351 56.287 -0.018 0.000 1.003 153 K CB 0.071 32.561 32.500 -0.017 0.000 0.793 153 K HN 0.346 nan 8.250 nan 0.000 0.494 154 N N 1.726 120.438 118.700 0.020 0.000 2.424 154 N HA 0.010 4.767 4.740 0.028 0.000 0.271 154 N C -0.347 175.203 175.510 0.068 0.000 0.985 154 N CA -0.345 52.731 53.050 0.044 0.000 0.921 154 N CB 0.974 39.501 38.487 0.066 0.000 1.149 154 N HN 0.029 nan 8.380 nan 0.000 0.492 155 N N 2.363 121.100 118.700 0.061 0.000 2.370 155 N HA 0.019 4.776 4.740 0.028 0.000 0.198 155 N C -0.900 174.732 175.510 0.204 0.000 1.156 155 N CA 0.006 53.119 53.050 0.105 0.000 0.839 155 N CB 0.210 38.718 38.487 0.035 0.000 0.989 155 N HN 0.109 nan 8.380 nan 0.000 0.468 156 V N 1.625 121.652 119.914 0.189 0.000 2.407 156 V HA 0.381 4.518 4.120 0.028 0.000 0.291 156 V C -0.143 176.094 176.094 0.238 0.000 1.018 156 V CA -0.796 61.635 62.300 0.218 0.000 0.842 156 V CB 1.389 33.314 31.823 0.170 0.000 0.996 156 V HN 0.106 nan 8.190 nan 0.000 0.426 157 I N 7.789 128.513 120.570 0.256 0.000 2.325 157 I HA 0.344 4.531 4.170 0.028 0.000 0.291 157 I C -2.331 173.882 176.117 0.160 0.000 1.019 157 I CA -1.892 59.526 61.300 0.197 0.000 1.302 157 I CB 1.768 39.857 38.000 0.149 0.000 1.401 157 I HN 0.398 nan 8.210 nan 0.000 0.485 158 P HA 0.145 nan 4.420 nan 0.000 0.282 158 P C -0.451 176.816 177.300 -0.055 0.000 1.262 158 P CA -0.216 62.818 63.100 -0.111 0.000 0.773 158 P CB 0.971 32.670 31.700 -0.001 0.000 0.879 159 V N 0.484 120.360 119.914 -0.064 0.000 3.267 159 V HA 0.485 4.621 4.120 0.028 0.000 0.317 159 V C 1.428 177.574 176.094 0.087 0.000 1.131 159 V CA -0.182 62.135 62.300 0.028 0.000 1.031 159 V CB 1.019 32.870 31.823 0.046 0.000 1.159 159 V HN 0.465 nan 8.190 nan 0.000 0.454 160 S N 0.656 116.462 115.700 0.177 0.000 2.481 160 S HA -0.127 4.360 4.470 0.028 0.000 0.231 160 S C 1.200 175.874 174.600 0.124 0.000 0.996 160 S CA 1.007 59.296 58.200 0.150 0.000 0.942 160 S CB -0.918 62.380 63.200 0.164 0.000 0.768 160 S HN 1.051 nan 8.310 nan 0.000 0.520 161 N N 1.127 119.922 118.700 0.158 0.000 2.322 161 N HA 0.249 5.006 4.740 0.028 0.000 0.194 161 N C 1.196 176.721 175.510 0.024 0.000 1.126 161 N CA 0.642 53.705 53.050 0.022 0.000 0.845 161 N CB -0.255 38.161 38.487 -0.117 0.000 0.976 161 N HN 0.571 nan 8.380 nan 0.000 0.475 162 G N -0.623 108.194 108.800 0.028 0.000 2.213 162 G HA2 -0.239 3.738 3.960 0.028 0.000 0.236 162 G HA3 -0.239 3.738 3.960 0.028 0.000 0.236 162 G C -0.434 174.443 174.900 -0.038 0.000 0.991 162 G CA 0.156 45.258 45.100 0.002 0.000 0.629 162 G HN 0.454 nan 8.290 nan 0.000 0.517 163 D N 0.457 120.852 120.400 -0.008 0.000 2.411 163 D HA 0.611 5.268 4.640 0.028 0.000 0.251 163 D C 0.139 176.282 176.300 -0.260 0.000 1.201 163 D CA 0.211 54.209 54.000 -0.004 0.000 0.996 163 D CB 0.470 41.325 40.800 0.092 0.000 1.101 163 D HN 0.440 nan 8.370 nan 0.000 0.504 164 H N -1.017 118.052 119.070 -0.003 0.000 2.589 164 H HA 0.387 4.958 4.556 0.026 0.000 0.351 164 H C -1.067 174.184 175.328 -0.128 0.000 1.074 164 H CA -0.465 55.601 56.048 0.030 0.000 1.203 164 H CB 0.896 30.675 29.762 0.028 0.000 1.558 164 H HN 0.223 nan 8.280 nan 0.000 0.522 165 Y N 1.005 121.405 120.300 0.167 0.000 2.350 165 Y HA 0.198 4.762 4.550 0.024 0.000 0.338 165 Y C 0.013 176.030 175.900 0.195 0.000 0.961 165 Y CA -0.751 57.447 58.100 0.163 0.000 1.100 165 Y CB 1.928 40.447 38.460 0.097 0.000 1.179 165 Y HN 0.563 nan 8.280 nan 0.000 0.454 166 Q N 3.748 123.729 119.800 0.302 0.000 2.288 166 Q HA 0.071 4.428 4.340 0.028 0.000 0.258 166 Q C -0.938 175.329 176.000 0.444 0.000 0.957 166 Q CA -0.646 55.342 55.803 0.309 0.000 0.919 166 Q CB 0.621 29.491 28.738 0.219 0.000 1.185 166 Q HN 0.727 nan 8.270 nan 0.000 0.408 167 W N 7.673 129.074 121.300 0.168 0.000 2.507 167 W HA 0.075 4.764 4.660 0.047 0.000 0.334 167 W C -0.722 175.863 176.519 0.110 0.000 1.165 167 W CA -1.095 56.305 57.345 0.093 0.000 1.460 167 W CB -0.379 29.110 29.460 0.047 0.000 1.404 167 W HN 0.794 nan 8.180 nan 0.000 0.435 168 Y N 2.598 123.141 120.300 0.406 0.000 2.481 168 Y HA 0.501 5.055 4.550 0.008 0.000 0.258 168 Y C 0.328 176.361 175.900 0.220 0.000 1.103 168 Y CA -0.108 58.129 58.100 0.228 0.000 1.287 168 Y CB -0.039 38.516 38.460 0.158 0.000 1.108 168 Y HN 0.027 nan 8.280 nan 0.000 0.529 169 S N -0.727 114.891 115.700 -0.137 0.000 2.615 169 S HA 0.693 5.180 4.470 0.028 0.000 0.269 169 S C -1.320 173.363 174.600 0.139 0.000 1.161 169 S CA -0.814 57.380 58.200 -0.010 0.000 0.817 169 S CB 1.897 65.029 63.200 -0.112 0.000 1.131 169 S HN 0.164 nan 8.310 nan 0.000 0.467 170 S N 0.923 116.743 115.700 0.200 0.000 2.546 170 S HA 0.672 5.158 4.470 0.028 0.000 0.274 170 S C -1.360 173.375 174.600 0.225 0.000 1.121 170 S CA -0.588 57.790 58.200 0.296 0.000 0.887 170 S CB 1.174 64.625 63.200 0.418 0.000 1.094 170 S HN 0.550 nan 8.310 nan 0.000 0.474 171 I N 3.307 124.007 120.570 0.216 0.000 2.418 171 I HA 0.440 4.626 4.170 0.028 0.000 0.287 171 I C -1.125 175.124 176.117 0.220 0.000 1.008 171 I CA -0.785 60.615 61.300 0.168 0.000 1.104 171 I CB 1.102 39.220 38.000 0.196 0.000 1.264 171 I HN 0.745 nan 8.210 nan 0.000 0.438 172 Y N 3.008 123.330 120.300 0.037 0.000 2.587 172 Y HA 0.876 5.433 4.550 0.012 0.000 0.337 172 Y C 0.695 176.525 175.900 -0.117 0.000 1.065 172 Y CA -1.212 56.901 58.100 0.022 0.000 1.126 172 Y CB 1.718 40.197 38.460 0.032 0.000 1.279 172 Y HN 0.694 nan 8.280 nan 0.000 0.489 173 G N -0.337 108.484 108.800 0.034 0.000 2.159 173 G HA2 -0.226 3.751 3.960 0.028 0.000 0.170 173 G HA3 -0.226 3.751 3.960 0.028 0.000 0.170 173 G C -0.615 174.122 174.900 -0.272 0.000 1.007 173 G CA -0.489 44.520 45.100 -0.152 0.000 0.672 173 G HN 0.687 nan 8.290 nan 0.000 0.507 174 Y N 0.000 120.272 120.300 -0.046 0.000 2.660 174 Y HA 0.000 4.565 4.550 0.025 0.000 0.201 174 Y CA 0.000 58.045 58.100 -0.091 0.000 1.940 174 Y CB 0.000 38.427 38.460 -0.056 0.000 1.050 174 Y HN 0.000 nan 8.280 nan 0.000 0.758