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 2v67_1_N DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.364 176.300 0.106 0.000 1.140 2 M CA 0.000 55.346 55.300 0.077 0.000 0.988 2 M CB 0.000 32.653 32.600 0.089 0.000 1.302 3 V N 1.736 121.706 119.914 0.094 0.000 2.370 3 V HA 0.304 4.424 4.120 0.000 0.000 0.283 3 V C -0.522 175.665 176.094 0.156 0.000 1.023 3 V CA -0.349 62.022 62.300 0.118 0.000 0.857 3 V CB 1.624 33.488 31.823 0.069 0.000 0.985 3 V HN 0.836 nan 8.190 nan 0.000 0.443 4 W N 4.441 125.753 121.300 0.020 0.000 2.381 4 W HA 0.096 4.756 4.660 0.000 0.000 0.321 4 W C 0.574 177.103 176.519 0.017 0.000 1.407 4 W CA 0.203 57.563 57.345 0.026 0.000 1.274 4 W CB 1.056 30.541 29.460 0.042 0.000 1.310 4 W HN 0.600 nan 8.180 nan 0.000 0.551 5 T N 8.032 122.394 114.554 -0.319 0.000 2.870 5 T HA 0.108 4.458 4.350 0.000 0.000 0.300 5 T C -0.971 173.656 174.700 -0.122 0.000 0.989 5 T CA -1.250 60.734 62.100 -0.193 0.000 1.139 5 T CB 1.274 70.005 68.868 -0.229 0.000 0.920 5 T HN 0.388 nan 8.240 nan 0.000 0.537 6 P HA 0.153 nan 4.420 nan 0.000 0.251 6 P C -0.212 177.078 177.300 -0.017 0.000 1.223 6 P CA 0.047 63.160 63.100 0.022 0.000 0.796 6 P CB 0.238 31.962 31.700 0.040 0.000 1.068 7 V N 1.252 121.135 119.914 -0.051 0.000 2.394 7 V HA 0.220 4.340 4.120 0.000 0.000 0.282 7 V C 0.449 176.502 176.094 -0.069 0.000 1.031 7 V CA -0.632 61.637 62.300 -0.051 0.000 0.881 7 V CB -0.211 31.581 31.823 -0.051 0.000 0.982 7 V HN 0.143 nan 8.190 nan 0.000 0.451 8 N N 3.548 122.218 118.700 -0.049 0.000 2.714 8 N HA -0.239 4.501 4.740 0.000 0.000 0.252 8 N C 0.346 175.831 175.510 -0.042 0.000 1.014 8 N CA 0.901 53.927 53.050 -0.040 0.000 0.735 8 N CB -0.817 37.634 38.487 -0.060 0.000 0.924 8 N HN 0.884 nan 8.380 nan 0.000 0.540 9 N N 0.062 118.743 118.700 -0.033 0.000 2.553 9 N HA 0.060 4.800 4.740 0.000 0.000 0.298 9 N C -0.816 174.715 175.510 0.035 0.000 1.596 9 N CA -0.363 52.666 53.050 -0.036 0.000 0.910 9 N CB 0.404 38.811 38.487 -0.134 0.000 1.336 9 N HN 0.170 nan 8.380 nan 0.000 0.497 10 K N 0.841 121.280 120.400 0.066 0.000 2.355 10 K HA 0.171 4.491 4.320 0.000 0.000 0.270 10 K C 0.180 176.892 176.600 0.187 0.000 1.003 10 K CA 0.240 56.553 56.287 0.044 0.000 0.957 10 K CB 0.909 33.331 32.500 -0.130 0.000 0.939 10 K HN 0.154 nan 8.250 nan 0.000 0.482 11 M N 1.353 121.047 119.600 0.157 0.000 2.852 11 M HA 0.369 4.849 4.480 0.000 0.000 0.301 11 M C -0.321 176.120 176.300 0.236 0.000 1.229 11 M CA -0.441 54.978 55.300 0.199 0.000 0.832 11 M CB 0.711 33.394 32.600 0.139 0.000 1.726 11 M HN 0.532 nan 8.290 nan 0.000 0.497 12 F N 0.580 120.629 119.950 0.165 0.000 2.605 12 F HA 0.202 4.729 4.527 0.000 0.000 0.391 12 F C 0.318 176.157 175.800 0.066 0.000 1.429 12 F CA -0.024 58.046 58.000 0.117 0.000 1.138 12 F CB 0.474 39.539 39.000 0.108 0.000 1.198 12 F HN 0.541 nan 8.300 nan 0.000 0.516 13 E N -0.962 119.320 120.200 0.136 0.000 3.365 13 E HA -0.254 4.096 4.350 0.000 0.000 0.286 13 E C 0.033 176.683 176.600 0.084 0.000 1.466 13 E CA 1.247 57.685 56.400 0.064 0.000 1.995 13 E CB -1.103 28.570 29.700 -0.045 0.000 1.981 13 E HN 0.184 nan 8.360 nan 0.000 0.495 14 T N 1.085 115.605 114.554 -0.057 0.000 2.822 14 T HA 0.200 4.550 4.350 0.000 0.000 0.288 14 T C 0.937 175.541 174.700 -0.159 0.000 0.991 14 T CA 1.304 63.244 62.100 -0.266 0.000 1.176 14 T CB -0.601 67.949 68.868 -0.530 0.000 0.951 14 T HN 0.449 nan 8.240 nan 0.000 0.526 15 F N 0.033 120.055 119.950 0.121 0.000 2.544 15 F HA -0.315 4.212 4.527 0.000 0.000 0.389 15 F C 2.027 177.916 175.800 0.147 0.000 0.588 15 F CA 0.426 58.478 58.000 0.086 0.000 1.461 15 F CB -2.131 36.850 39.000 -0.032 0.000 1.995 15 F HN 0.665 nan 8.300 nan 0.000 0.282 16 S N -0.736 115.181 115.700 0.362 0.000 2.515 16 S HA -0.104 4.366 4.470 0.000 0.000 0.231 16 S C 0.946 175.672 174.600 0.209 0.000 0.987 16 S CA 1.137 59.509 58.200 0.286 0.000 0.936 16 S CB -0.415 62.957 63.200 0.287 0.000 0.766 16 S HN 0.530 nan 8.310 nan 0.000 0.528 17 Y N 1.348 121.766 120.300 0.197 0.000 2.466 17 Y HA 0.500 5.050 4.550 0.000 0.000 0.272 17 Y C 0.829 176.829 175.900 0.167 0.000 1.169 17 Y CA -0.573 57.645 58.100 0.197 0.000 1.285 17 Y CB -0.054 38.502 38.460 0.161 0.000 1.078 17 Y HN 0.223 nan 8.280 nan 0.000 0.523 18 L N 0.297 121.674 121.223 0.257 0.000 2.365 18 L HA 0.423 4.763 4.340 0.000 0.000 0.267 18 L C -2.006 174.924 176.870 0.101 0.000 1.033 18 L CA -2.330 52.602 54.840 0.154 0.000 0.802 18 L CB 0.391 42.509 42.059 0.098 0.000 1.267 18 L HN -0.154 nan 8.230 nan 0.000 0.457 19 P HA 0.112 nan 4.420 nan 0.000 0.267 19 P C -2.481 174.831 177.300 0.021 0.000 1.200 19 P CA -0.731 62.392 63.100 0.038 0.000 0.772 19 P CB -0.426 31.282 31.700 0.014 0.000 0.855 20 P HA 0.035 nan 4.420 nan 0.000 0.266 20 P C -0.330 176.958 177.300 -0.020 0.000 1.195 20 P CA 0.275 63.387 63.100 0.019 0.000 0.768 20 P CB 0.259 31.976 31.700 0.028 0.000 0.838 21 L N 2.320 123.519 121.223 -0.040 0.000 2.462 21 L HA 0.121 4.461 4.340 0.000 0.000 0.272 21 L C 1.456 178.296 176.870 -0.050 0.000 1.166 21 L CA -0.224 54.561 54.840 -0.092 0.000 0.880 21 L CB -0.145 41.820 42.059 -0.156 0.000 1.142 21 L HN 0.490 nan 8.230 nan 0.000 0.473 22 T N -1.853 112.665 114.554 -0.059 0.000 2.766 22 T HA 0.036 4.386 4.350 0.000 0.000 0.295 22 T C 0.850 175.533 174.700 -0.028 0.000 1.024 22 T CA -0.756 61.322 62.100 -0.037 0.000 1.018 22 T CB 1.033 69.877 68.868 -0.038 0.000 1.002 22 T HN 0.502 nan 8.240 nan 0.000 0.532 23 D N -0.116 120.276 120.400 -0.014 0.000 2.178 23 D HA -0.098 4.542 4.640 0.000 0.000 0.201 23 D C 1.841 178.138 176.300 -0.005 0.000 0.980 23 D CA 1.271 55.270 54.000 -0.002 0.000 0.842 23 D CB -0.190 40.609 40.800 -0.000 0.000 0.948 23 D HN 0.874 nan 8.370 nan 0.000 0.472 24 E N 0.341 120.530 120.200 -0.018 0.000 2.106 24 E HA -0.167 4.183 4.350 0.000 0.000 0.192 24 E C 1.871 178.447 176.600 -0.040 0.000 0.984 24 E CA 0.739 57.126 56.400 -0.022 0.000 0.806 24 E CB 0.165 29.850 29.700 -0.026 0.000 0.750 24 E HN 0.299 nan 8.360 nan 0.000 0.458 25 Q N -0.006 119.753 119.800 -0.069 0.000 2.123 25 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 25 Q C 2.249 178.172 176.000 -0.128 0.000 0.966 25 Q CA 1.058 56.784 55.803 -0.127 0.000 0.845 25 Q CB 0.072 28.703 28.738 -0.179 0.000 0.907 25 Q HN 0.372 nan 8.270 nan 0.000 0.439 26 I N 0.602 121.136 120.570 -0.058 0.000 2.179 26 I HA -0.268 3.902 4.170 0.000 0.000 0.242 26 I C 2.378 178.550 176.117 0.093 0.000 1.088 26 I CA 1.003 62.330 61.300 0.046 0.000 1.357 26 I CB -0.349 37.729 38.000 0.130 0.000 1.051 26 I HN 0.148 nan 8.210 nan 0.000 0.409 27 A N 0.629 123.481 122.820 0.053 0.000 1.972 27 A HA -0.160 4.160 4.320 0.000 0.000 0.219 27 A C 2.496 180.115 177.584 0.059 0.000 1.169 27 A CA 1.831 53.903 52.037 0.059 0.000 0.635 27 A CB -0.733 18.288 19.000 0.034 0.000 0.810 27 A HN 0.449 nan 8.150 nan 0.000 0.446 28 A N -1.168 121.666 122.820 0.024 0.000 1.929 28 A HA -0.123 4.197 4.320 0.000 0.000 0.216 28 A C 2.096 179.723 177.584 0.072 0.000 1.176 28 A CA 1.450 53.500 52.037 0.021 0.000 0.628 28 A CB -0.375 18.602 19.000 -0.039 0.000 0.816 28 A HN 0.479 nan 8.150 nan 0.000 0.444 29 Q N -0.133 119.708 119.800 0.068 0.000 2.124 29 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 29 Q C 2.300 178.492 176.000 0.320 0.000 0.977 29 Q CA 1.585 57.507 55.803 0.198 0.000 0.850 29 Q CB -0.810 28.035 28.738 0.178 0.000 0.901 29 Q HN 0.492 nan 8.270 nan 0.000 0.429 30 V N 1.820 121.884 119.914 0.249 0.000 2.358 30 V HA -0.220 3.900 4.120 0.000 0.000 0.246 30 V C 1.708 177.901 176.094 0.165 0.000 1.047 30 V CA 1.869 64.292 62.300 0.205 0.000 1.035 30 V CB -0.559 31.354 31.823 0.149 0.000 0.658 30 V HN 0.216 nan 8.190 nan 0.000 0.452 31 D N -0.910 119.575 120.400 0.141 0.000 2.149 31 D HA -0.212 4.428 4.640 0.000 0.000 0.198 31 D C 1.923 178.302 176.300 0.132 0.000 0.990 31 D CA 1.454 55.519 54.000 0.108 0.000 0.839 31 D CB -0.278 40.575 40.800 0.088 0.000 0.948 31 D HN 0.558 nan 8.370 nan 0.000 0.460 32 Y N 1.206 121.544 120.300 0.063 0.000 2.181 32 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 32 Y C 2.193 178.124 175.900 0.051 0.000 1.146 32 Y CA 1.004 59.143 58.100 0.064 0.000 1.164 32 Y CB -0.373 38.174 38.460 0.146 0.000 0.982 32 Y HN -0.077 nan 8.280 nan 0.000 0.515 33 I N -1.290 119.398 120.570 0.196 0.000 2.163 33 I HA -0.337 3.833 4.170 0.000 0.000 0.243 33 I C 2.212 178.301 176.117 -0.047 0.000 1.085 33 I CA 1.479 62.889 61.300 0.183 0.000 1.347 33 I CB -0.639 37.517 38.000 0.261 0.000 1.044 33 I HN 0.042 nan 8.210 nan 0.000 0.408 34 V N 0.894 120.794 119.914 -0.023 0.000 2.379 34 V HA -0.223 3.897 4.120 0.000 0.000 0.245 34 V C 2.673 178.675 176.094 -0.154 0.000 1.044 34 V CA 1.800 64.066 62.300 -0.057 0.000 1.036 34 V CB -0.919 30.902 31.823 -0.003 0.000 0.664 34 V HN 0.491 nan 8.190 nan 0.000 0.453 35 A N 0.044 122.755 122.820 -0.182 0.000 2.024 35 A HA -0.195 4.125 4.320 0.000 0.000 0.220 35 A C 1.913 179.262 177.584 -0.392 0.000 1.164 35 A CA 1.813 53.717 52.037 -0.223 0.000 0.643 35 A CB -0.465 18.439 19.000 -0.160 0.000 0.806 35 A HN 0.616 nan 8.150 nan 0.000 0.451 36 N N -1.257 117.037 118.700 -0.676 0.000 2.236 36 N HA 0.137 4.877 4.740 0.000 0.000 0.196 36 N C 0.994 175.961 175.510 -0.906 0.000 1.114 36 N CA 0.835 53.255 53.050 -1.050 0.000 0.859 36 N CB 0.541 37.716 38.487 -2.187 0.000 0.982 36 N HN 0.574 nan 8.380 nan 0.000 0.493 37 G N 0.801 109.301 108.800 -0.499 0.000 2.160 37 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 37 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 37 G C -0.183 174.680 174.900 -0.063 0.000 1.008 37 G CA -0.121 44.844 45.100 -0.224 0.000 0.724 37 G HN 0.205 nan 8.290 nan 0.000 0.514 38 W N -0.578 120.721 121.300 -0.001 0.000 2.183 38 W HA 0.677 5.337 4.660 0.000 0.000 0.348 38 W C 0.778 177.327 176.519 0.050 0.000 1.257 38 W CA -1.511 55.851 57.345 0.028 0.000 1.324 38 W CB 0.241 29.698 29.460 -0.005 0.000 1.144 38 W HN 0.055 nan 8.180 nan 0.000 0.622 39 I N 3.788 124.562 120.570 0.339 0.000 2.306 39 I HA 0.162 4.332 4.170 0.000 0.000 0.288 39 I C -2.040 174.157 176.117 0.133 0.000 1.036 39 I CA -1.957 59.471 61.300 0.214 0.000 1.221 39 I CB 0.752 38.900 38.000 0.247 0.000 1.385 39 I HN -0.194 nan 8.210 nan 0.000 0.472 40 P HA 0.191 nan 4.420 nan 0.000 0.275 40 P C -0.787 176.522 177.300 0.015 0.000 1.228 40 P CA -0.402 62.713 63.100 0.025 0.000 0.786 40 P CB 1.076 32.803 31.700 0.047 0.000 0.927 41 C N 3.218 122.513 119.300 -0.009 0.000 3.170 41 C HA 0.611 5.071 4.460 0.000 0.000 0.319 41 C C -1.533 173.493 174.990 0.060 0.000 1.260 41 C CA -0.524 58.539 59.018 0.075 0.000 1.374 41 C CB 0.342 28.217 27.740 0.225 0.000 1.739 41 C HN 0.455 nan 8.230 nan 0.000 0.479 42 L N 3.654 124.982 121.223 0.175 0.000 2.334 42 L HA 0.693 5.033 4.340 0.000 0.000 0.276 42 L C -0.222 176.833 176.870 0.309 0.000 1.014 42 L CA -0.135 54.815 54.840 0.184 0.000 0.815 42 L CB 1.723 43.882 42.059 0.168 0.000 1.268 42 L HN 0.677 nan 8.230 nan 0.000 0.428 43 E N 2.397 122.771 120.200 0.290 0.000 2.343 43 E HA 0.639 4.989 4.350 0.000 0.000 0.270 43 E C -1.580 175.355 176.600 0.558 0.000 0.895 43 E CA -0.670 55.961 56.400 0.385 0.000 0.767 43 E CB 2.947 32.821 29.700 0.290 0.000 1.248 43 E HN 0.380 nan 8.360 nan 0.000 0.440 44 F N -0.671 119.444 119.950 0.275 0.000 2.645 44 F HA 0.909 5.436 4.527 0.000 0.000 0.310 44 F C -1.417 174.175 175.800 -0.345 0.000 1.102 44 F CA -1.047 56.955 58.000 0.003 0.000 0.952 44 F CB 1.475 40.374 39.000 -0.167 0.000 1.326 44 F HN 0.504 nan 8.300 nan 0.000 0.456 45 A N 1.394 123.829 122.820 -0.642 0.000 2.574 45 A HA 0.581 4.901 4.320 0.000 0.000 0.297 45 A C -0.991 176.380 177.584 -0.356 0.000 1.062 45 A CA -0.793 50.778 52.037 -0.777 0.000 0.686 45 A CB 1.311 19.388 19.000 -1.539 0.000 1.285 45 A HN 1.015 nan 8.150 nan 0.000 0.403 46 E N 1.414 121.499 120.200 -0.192 0.000 2.409 46 E HA 0.439 4.790 4.350 0.000 0.000 0.257 46 E C 1.124 177.722 176.600 -0.003 0.000 1.150 46 E CA -0.056 56.322 56.400 -0.036 0.000 0.942 46 E CB 0.796 30.500 29.700 0.007 0.000 0.979 46 E HN 0.858 nan 8.360 nan 0.000 0.447 47 A N 2.495 125.390 122.820 0.125 0.000 1.917 47 A HA -0.251 4.069 4.320 0.000 0.000 0.219 47 A C 1.586 179.242 177.584 0.120 0.000 1.182 47 A CA 2.012 54.197 52.037 0.248 0.000 0.633 47 A CB -0.685 18.473 19.000 0.264 0.000 0.819 47 A HN 0.744 nan 8.150 nan 0.000 0.448 48 D N -0.642 119.801 120.400 0.073 0.000 2.350 48 D HA -0.030 4.610 4.640 0.000 0.000 0.216 48 D C 1.033 177.345 176.300 0.021 0.000 0.968 48 D CA 0.783 54.820 54.000 0.060 0.000 0.894 48 D CB 0.071 40.902 40.800 0.051 0.000 0.909 48 D HN 0.328 nan 8.370 nan 0.000 0.520 49 K N -0.311 120.055 120.400 -0.055 0.000 2.438 49 K HA 0.337 4.657 4.320 0.000 0.000 0.205 49 K C 1.066 177.548 176.600 -0.196 0.000 1.033 49 K CA -0.103 56.122 56.287 -0.102 0.000 1.089 49 K CB 1.406 33.816 32.500 -0.150 0.000 0.857 49 K HN -0.044 nan 8.250 nan 0.000 0.522 50 A N 0.026 122.705 122.820 -0.236 0.000 1.943 50 A HA 0.103 4.423 4.320 0.000 0.000 0.213 50 A C 0.384 177.834 177.584 -0.224 0.000 1.181 50 A CA 0.726 52.531 52.037 -0.387 0.000 0.653 50 A CB -0.027 18.455 19.000 -0.863 0.000 0.833 50 A HN 0.166 nan 8.150 nan 0.000 0.451 51 Y N -1.455 118.826 120.300 -0.032 0.000 2.420 51 Y HA 0.463 5.013 4.550 0.000 0.000 0.334 51 Y C 0.519 176.396 175.900 -0.038 0.000 1.094 51 Y CA -1.001 57.045 58.100 -0.090 0.000 1.126 51 Y CB 1.288 39.673 38.460 -0.125 0.000 1.217 51 Y HN -0.106 nan 8.280 nan 0.000 0.462 52 V N 3.494 123.463 119.914 0.092 0.000 2.644 52 V HA 0.038 4.159 4.120 0.000 0.000 0.305 52 V C 0.126 176.269 176.094 0.083 0.000 1.053 52 V CA 0.836 63.155 62.300 0.030 0.000 1.186 52 V CB 0.002 31.742 31.823 -0.138 0.000 0.895 52 V HN 0.916 nan 8.190 nan 0.000 0.490 53 S N 4.190 119.964 115.700 0.123 0.000 2.720 53 S HA 0.544 5.014 4.470 0.000 0.000 0.287 53 S C -0.085 174.620 174.600 0.175 0.000 1.168 53 S CA -0.893 57.386 58.200 0.131 0.000 0.832 53 S CB 1.884 65.143 63.200 0.099 0.000 1.166 53 S HN 0.560 nan 8.310 nan 0.000 0.493 54 N N 0.597 119.376 118.700 0.131 0.000 2.171 54 N HA 0.079 4.819 4.740 0.000 0.000 0.212 54 N C 1.302 176.832 175.510 0.033 0.000 1.184 54 N CA 0.294 53.412 53.050 0.114 0.000 0.888 54 N CB 0.218 38.754 38.487 0.082 0.000 1.038 54 N HN 0.817 nan 8.380 nan 0.000 0.517 55 E N 0.799 121.019 120.200 0.034 0.000 2.118 55 E HA -0.096 4.254 4.350 0.000 0.000 0.195 55 E C 0.952 177.485 176.600 -0.111 0.000 0.992 55 E CA 1.123 57.509 56.400 -0.023 0.000 0.804 55 E CB -0.352 29.352 29.700 0.006 0.000 0.741 55 E HN -0.035 nan 8.360 nan 0.000 0.458 56 S N 1.160 116.788 115.700 -0.118 0.000 2.447 56 S HA 0.064 4.534 4.470 0.000 0.000 0.233 56 S C 1.967 176.042 174.600 -0.876 0.000 1.006 56 S CA 0.771 58.778 58.200 -0.322 0.000 0.957 56 S CB -0.176 62.942 63.200 -0.138 0.000 0.773 56 S HN 0.542 nan 8.310 nan 0.000 0.507 57 A N 1.175 123.470 122.820 -0.876 0.000 2.172 57 A HA 0.079 4.399 4.320 0.000 0.000 0.216 57 A C 1.850 179.080 177.584 -0.591 0.000 1.154 57 A CA 0.480 51.832 52.037 -1.142 0.000 0.701 57 A CB -0.652 18.075 19.000 -0.455 0.000 0.789 57 A HN 0.548 nan 8.150 nan 0.000 0.465 58 I N -0.794 119.551 120.570 -0.376 0.000 2.423 58 I HA -0.246 3.924 4.170 0.000 0.000 0.254 58 I C 2.156 178.177 176.117 -0.160 0.000 1.151 58 I CA 1.202 62.384 61.300 -0.195 0.000 1.421 58 I CB -0.043 37.880 38.000 -0.128 0.000 1.079 58 I HN 0.314 nan 8.210 nan 0.000 0.431 59 R N -0.422 119.932 120.500 -0.242 0.000 2.297 59 R HA 0.142 4.482 4.340 0.000 0.000 0.197 59 R C 0.228 176.617 176.300 0.149 0.000 0.943 59 R CA -0.035 56.030 56.100 -0.059 0.000 1.038 59 R CB 0.031 30.306 30.300 -0.041 0.000 0.957 59 R HN 0.247 nan 8.270 nan 0.000 0.484 60 F N -0.265 119.622 119.950 -0.104 0.000 2.377 60 F HA 0.299 4.826 4.527 0.000 0.000 0.328 60 F C 1.682 177.437 175.800 -0.075 0.000 1.094 60 F CA -1.243 56.690 58.000 -0.113 0.000 1.093 60 F CB 0.927 39.832 39.000 -0.158 0.000 1.214 60 F HN 0.007 nan 8.300 nan 0.000 0.518 61 G N 0.090 108.957 108.800 0.111 0.000 2.580 61 G HA2 0.039 3.999 3.960 0.000 0.000 0.225 61 G HA3 0.039 3.999 3.960 0.000 0.000 0.225 61 G C -0.215 174.711 174.900 0.044 0.000 1.521 61 G CA -0.525 44.600 45.100 0.043 0.000 1.068 61 G HN 0.521 nan 8.290 nan 0.000 0.564 62 S N 0.528 116.230 115.700 0.003 0.000 3.697 62 S HA 0.252 4.722 4.470 0.000 0.000 0.207 62 S C 0.661 175.244 174.600 -0.028 0.000 1.459 62 S CA -0.110 58.092 58.200 0.003 0.000 1.122 62 S CB -0.101 63.098 63.200 -0.002 0.000 1.311 62 S HN 0.895 nan 8.310 nan 0.000 0.487 63 V N -1.237 118.643 119.914 -0.056 0.000 2.991 63 V HA 0.294 4.414 4.120 0.000 0.000 0.355 63 V C 1.152 177.162 176.094 -0.141 0.000 1.384 63 V CA -0.066 62.144 62.300 -0.151 0.000 1.171 63 V CB -0.252 31.397 31.823 -0.291 0.000 1.190 63 V HN 0.516 nan 8.190 nan 0.000 0.540 64 S N -1.235 114.482 115.700 0.030 0.000 2.562 64 S HA 0.065 4.535 4.470 0.000 0.000 0.221 64 S C 0.893 175.505 174.600 0.019 0.000 0.975 64 S CA 0.258 58.536 58.200 0.131 0.000 0.918 64 S CB -0.858 62.447 63.200 0.175 0.000 0.772 64 S HN 0.619 nan 8.310 nan 0.000 0.531 65 C N 2.556 121.847 119.300 -0.016 0.000 2.517 65 C HA 0.177 4.637 4.460 0.000 0.000 0.403 65 C C 1.506 176.462 174.990 -0.056 0.000 1.467 65 C CA -0.079 58.919 59.018 -0.032 0.000 1.542 65 C CB -1.920 25.811 27.740 -0.015 0.000 2.482 65 C HN 0.809 nan 8.230 nan 0.000 0.610 66 L N 2.032 123.188 121.223 -0.112 0.000 3.976 66 L HA -0.245 4.095 4.340 0.000 0.000 0.418 66 L C -0.019 176.732 176.870 -0.198 0.000 1.177 66 L CA 0.457 55.233 54.840 -0.107 0.000 0.968 66 L CB -1.567 40.507 42.059 0.025 0.000 1.933 66 L HN 0.838 nan 8.230 nan 0.000 0.976 67 Y N 0.086 120.119 120.300 -0.446 0.000 2.328 67 Y HA 0.582 5.132 4.550 0.000 0.000 0.337 67 Y C -0.202 175.319 175.900 -0.631 0.000 1.008 67 Y CA -0.517 57.404 58.100 -0.299 0.000 1.129 67 Y CB 0.758 39.232 38.460 0.023 0.000 1.185 67 Y HN 0.008 nan 8.280 nan 0.000 0.476 68 Y N 3.441 123.466 120.300 -0.457 0.000 2.492 68 Y HA 0.291 4.841 4.550 0.000 0.000 0.346 68 Y C -0.410 175.199 175.900 -0.485 0.000 0.997 68 Y CA -1.453 56.484 58.100 -0.272 0.000 1.025 68 Y CB 1.313 39.691 38.460 -0.136 0.000 1.263 68 Y HN 0.544 nan 8.280 nan 0.000 0.454 69 D N 2.057 122.440 120.400 -0.028 0.000 2.344 69 D HA 0.118 4.758 4.640 0.000 0.000 0.244 69 D C -0.029 176.302 176.300 0.052 0.000 1.134 69 D CA 0.346 54.355 54.000 0.016 0.000 0.930 69 D CB 0.701 41.577 40.800 0.128 0.000 1.175 69 D HN 0.692 nan 8.370 nan 0.000 0.437 70 N N 0.372 119.118 118.700 0.077 0.000 2.925 70 N HA -0.183 4.557 4.740 0.000 0.000 0.244 70 N C 0.929 176.528 175.510 0.148 0.000 1.000 70 N CA 0.540 53.671 53.050 0.136 0.000 0.895 70 N CB -0.837 37.724 38.487 0.123 0.000 1.119 70 N HN 0.475 nan 8.380 nan 0.000 0.569 71 R N -0.581 119.918 120.500 -0.003 0.000 2.062 71 R HA 0.020 4.360 4.340 0.000 0.000 0.229 71 R C 0.133 176.359 176.300 -0.123 0.000 1.128 71 R CA 0.891 56.902 56.100 -0.147 0.000 0.960 71 R CB -0.086 30.042 30.300 -0.287 0.000 0.855 71 R HN 0.181 nan 8.270 nan 0.000 0.432 72 Y N -0.191 120.146 120.300 0.060 0.000 2.442 72 Y HA -0.081 4.469 4.550 0.000 0.000 0.330 72 Y C 0.402 176.475 175.900 0.290 0.000 1.129 72 Y CA -0.207 57.951 58.100 0.097 0.000 1.365 72 Y CB 0.220 38.714 38.460 0.056 0.000 1.233 72 Y HN 0.003 nan 8.280 nan 0.000 0.529 73 W N 0.350 121.697 121.300 0.079 0.000 3.052 73 W HA 0.503 5.163 4.660 0.000 0.000 0.366 73 W C -0.429 175.999 176.519 -0.151 0.000 1.438 73 W CA -1.287 56.017 57.345 -0.068 0.000 1.266 73 W CB 0.341 29.753 29.460 -0.081 0.000 1.720 73 W HN 0.137 nan 8.180 nan 0.000 0.657 74 T N 2.267 116.705 114.554 -0.193 0.000 2.837 74 T HA 0.346 4.696 4.350 0.000 0.000 0.285 74 T C -0.059 174.461 174.700 -0.300 0.000 0.984 74 T CA -0.596 61.244 62.100 -0.433 0.000 1.049 74 T CB 0.695 68.982 68.868 -0.967 0.000 0.947 74 T HN 0.227 nan 8.240 nan 0.000 0.472 75 M N 4.190 123.764 119.600 -0.043 0.000 2.188 75 M HA 0.183 4.663 4.480 0.000 0.000 0.354 75 M C -0.422 176.084 176.300 0.344 0.000 1.342 75 M CA -0.465 54.925 55.300 0.151 0.000 1.117 75 M CB 0.487 33.148 32.600 0.101 0.000 1.670 75 M HN 0.703 nan 8.290 nan 0.000 0.466 76 W N 8.923 130.411 121.300 0.312 0.000 2.481 76 W HA 0.182 4.842 4.660 0.000 0.000 0.320 76 W C -0.152 176.472 176.519 0.176 0.000 1.209 76 W CA -0.115 57.424 57.345 0.323 0.000 1.400 76 W CB 0.358 29.970 29.460 0.253 0.000 1.361 76 W HN 0.912 nan 8.180 nan 0.000 0.456 77 K N 1.738 121.901 120.400 -0.396 0.000 1.957 77 K HA -0.302 4.018 4.320 0.000 0.000 0.155 77 K C -0.368 176.178 176.600 -0.090 0.000 1.342 77 K CA 1.441 57.526 56.287 -0.338 0.000 0.382 77 K CB -1.394 30.830 32.500 -0.459 0.000 0.664 77 K HN 0.517 nan 8.250 nan 0.000 0.799 78 L N 1.185 122.378 121.223 -0.050 0.000 2.309 78 L HA 0.502 4.842 4.340 0.000 0.000 0.261 78 L C -2.396 174.433 176.870 -0.069 0.000 1.021 78 L CA -2.322 52.511 54.840 -0.011 0.000 0.823 78 L CB 1.737 43.820 42.059 0.040 0.000 1.366 78 L HN 0.337 nan 8.230 nan 0.000 0.423 79 P HA 0.090 nan 4.420 nan 0.000 0.266 79 P C -0.654 176.290 177.300 -0.592 0.000 1.195 79 P CA 0.216 63.081 63.100 -0.392 0.000 0.768 79 P CB 0.321 31.630 31.700 -0.651 0.000 0.838 80 M N 2.738 122.159 119.600 -0.300 0.000 3.422 80 M HA 0.197 4.677 4.480 0.000 0.000 0.248 80 M C -0.472 175.766 176.300 -0.104 0.000 1.433 80 M CA -0.146 55.070 55.300 -0.139 0.000 1.592 80 M CB -0.902 31.694 32.600 -0.007 0.000 1.078 80 M HN 0.172 nan 8.290 nan 0.000 0.578 81 F N 1.056 121.061 119.950 0.091 0.000 2.578 81 F HA 0.279 4.806 4.527 0.000 0.000 0.376 81 F C 1.600 177.438 175.800 0.063 0.000 1.085 81 F CA 0.969 59.015 58.000 0.078 0.000 1.260 81 F CB -0.037 38.996 39.000 0.055 0.000 1.095 81 F HN 0.789 nan 8.300 nan 0.000 0.573 82 G N 1.162 110.105 108.800 0.239 0.000 2.184 82 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 82 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 82 G C 0.251 175.211 174.900 0.101 0.000 0.975 82 G CA -0.193 44.993 45.100 0.145 0.000 0.642 82 G HN 0.941 nan 8.290 nan 0.000 0.536 83 C N 0.923 120.281 119.300 0.096 0.000 2.629 83 C HA 0.690 5.150 4.460 0.000 0.000 0.410 83 C C 1.651 176.674 174.990 0.055 0.000 1.339 83 C CA 0.215 59.274 59.018 0.069 0.000 1.810 83 C CB -0.260 27.518 27.740 0.062 0.000 2.549 83 C HN 0.511 nan 8.230 nan 0.000 0.589 84 R N 1.979 122.504 120.500 0.042 0.000 2.549 84 R HA 0.208 4.548 4.340 0.000 0.000 0.344 84 R C -0.771 175.544 176.300 0.024 0.000 0.979 84 R CA -0.186 55.930 56.100 0.026 0.000 1.140 84 R CB 0.225 30.536 30.300 0.018 0.000 1.377 84 R HN 0.699 nan 8.270 nan 0.000 0.541 85 D N 0.647 121.067 120.400 0.033 0.000 2.414 85 D HA 0.209 4.849 4.640 0.000 0.000 0.232 85 D C -1.924 174.400 176.300 0.040 0.000 1.070 85 D CA -2.538 51.482 54.000 0.033 0.000 0.839 85 D CB 1.975 42.795 40.800 0.033 0.000 1.079 85 D HN -0.211 nan 8.370 nan 0.000 0.521 86 P HA -0.124 nan 4.420 nan 0.000 0.216 86 P C 1.695 179.023 177.300 0.047 0.000 1.150 86 P CA 0.918 64.047 63.100 0.049 0.000 0.837 86 P CB 0.155 31.883 31.700 0.048 0.000 0.786 87 M N -0.943 118.680 119.600 0.039 0.000 2.213 87 M HA -0.172 4.308 4.480 0.000 0.000 0.263 87 M C 2.159 178.483 176.300 0.040 0.000 1.062 87 M CA 1.613 56.934 55.300 0.035 0.000 1.105 87 M CB -1.621 30.996 32.600 0.029 0.000 1.385 87 M HN 0.108 nan 8.290 nan 0.000 0.417 88 Q N -0.310 119.517 119.800 0.044 0.000 2.124 88 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 88 Q C 2.063 178.100 176.000 0.061 0.000 0.977 88 Q CA 1.302 57.137 55.803 0.052 0.000 0.850 88 Q CB 0.202 28.972 28.738 0.054 0.000 0.901 88 Q HN 0.349 nan 8.270 nan 0.000 0.429 89 V N 0.793 120.742 119.914 0.058 0.000 2.307 89 V HA -0.269 3.851 4.120 0.000 0.000 0.245 89 V C 2.231 178.353 176.094 0.047 0.000 1.045 89 V CA 1.420 63.756 62.300 0.060 0.000 1.024 89 V CB -0.538 31.323 31.823 0.063 0.000 0.651 89 V HN 0.374 nan 8.190 nan 0.000 0.449 90 L N -0.461 120.788 121.223 0.044 0.000 2.079 90 L HA -0.208 4.132 4.340 0.000 0.000 0.210 90 L C 2.791 179.671 176.870 0.017 0.000 1.081 90 L CA 1.714 56.572 54.840 0.031 0.000 0.752 90 L CB -0.637 41.442 42.059 0.033 0.000 0.896 90 L HN 0.245 nan 8.230 nan 0.000 0.433 91 R N -0.456 120.061 120.500 0.029 0.000 2.115 91 R HA -0.112 4.228 4.340 0.000 0.000 0.230 91 R C 2.192 178.513 176.300 0.035 0.000 1.111 91 R CA 0.796 56.914 56.100 0.029 0.000 0.976 91 R CB -0.110 30.216 30.300 0.043 0.000 0.870 91 R HN 0.335 nan 8.270 nan 0.000 0.445 92 E N 0.768 121.003 120.200 0.059 0.000 2.152 92 E HA -0.114 4.236 4.350 0.000 0.000 0.192 92 E C 2.024 178.570 176.600 -0.090 0.000 0.983 92 E CA 0.832 57.284 56.400 0.086 0.000 0.818 92 E CB -0.071 29.741 29.700 0.187 0.000 0.758 92 E HN 0.361 nan 8.360 nan 0.000 0.467 93 I N 0.521 121.042 120.570 -0.081 0.000 2.127 93 I HA -0.269 3.901 4.170 0.000 0.000 0.241 93 I C 2.406 178.416 176.117 -0.179 0.000 1.075 93 I CA 0.852 62.067 61.300 -0.141 0.000 1.334 93 I CB -0.429 37.531 38.000 -0.067 0.000 1.040 93 I HN -0.069 nan 8.210 nan 0.000 0.405 94 V N 1.157 121.005 119.914 -0.110 0.000 2.287 94 V HA -0.347 3.773 4.120 0.000 0.000 0.248 94 V C 2.731 178.734 176.094 -0.152 0.000 1.053 94 V CA 2.179 64.416 62.300 -0.105 0.000 1.027 94 V CB -1.200 30.592 31.823 -0.052 0.000 0.646 94 V HN 0.531 nan 8.190 nan 0.000 0.447 95 A N -1.128 121.612 122.820 -0.133 0.000 1.902 95 A HA -0.283 4.037 4.320 0.000 0.000 0.217 95 A C 2.427 179.745 177.584 -0.444 0.000 1.181 95 A CA 2.096 54.066 52.037 -0.112 0.000 0.623 95 A CB -1.136 17.940 19.000 0.126 0.000 0.818 95 A HN 0.633 nan 8.150 nan 0.000 0.443 96 C N -0.119 118.628 119.300 -0.921 0.000 2.462 96 C HA -0.104 4.356 4.460 0.000 0.000 0.278 96 C C 3.227 177.769 174.990 -0.747 0.000 1.253 96 C CA 2.331 60.366 59.018 -1.638 0.000 1.713 96 C CB -1.404 25.369 27.740 -1.611 0.000 2.049 96 C HN 0.742 nan 8.230 nan 0.000 0.477 97 T N -1.132 113.151 114.554 -0.452 0.000 2.881 97 T HA -0.204 4.146 4.350 0.000 0.000 0.270 97 T C 1.918 176.493 174.700 -0.210 0.000 1.068 97 T CA 1.821 63.766 62.100 -0.258 0.000 1.131 97 T CB -0.559 68.198 68.868 -0.185 0.000 0.871 97 T HN 0.726 nan 8.240 nan 0.000 0.479 98 K N 1.236 121.502 120.400 -0.223 0.000 2.103 98 K HA 0.142 4.462 4.320 0.000 0.000 0.204 98 K C 2.569 179.046 176.600 -0.204 0.000 1.052 98 K CA 1.022 57.208 56.287 -0.169 0.000 0.945 98 K CB -0.474 31.951 32.500 -0.125 0.000 0.722 98 K HN 0.427 nan 8.250 nan 0.000 0.443 99 A N 0.213 122.868 122.820 -0.275 0.000 1.970 99 A HA 0.014 4.334 4.320 0.000 0.000 0.216 99 A C 0.507 177.652 177.584 -0.732 0.000 1.170 99 A CA 0.729 52.522 52.037 -0.408 0.000 0.645 99 A CB -0.023 18.826 19.000 -0.253 0.000 0.816 99 A HN 0.259 nan 8.150 nan 0.000 0.447 100 F N -0.317 119.474 119.950 -0.266 0.000 2.531 100 F HA 0.314 4.841 4.527 0.000 0.000 0.333 100 F C -1.744 173.941 175.800 -0.192 0.000 1.292 100 F CA -1.839 56.022 58.000 -0.231 0.000 1.184 100 F CB 1.507 40.290 39.000 -0.362 0.000 1.426 100 F HN 0.078 nan 8.300 nan 0.000 0.559 101 P HA -0.097 nan 4.420 nan 0.000 0.226 101 P C 0.310 177.573 177.300 -0.063 0.000 1.153 101 P CA 1.309 64.365 63.100 -0.072 0.000 0.777 101 P CB 0.434 32.086 31.700 -0.080 0.000 0.794 102 D N -0.814 119.571 120.400 -0.025 0.000 2.402 102 D HA 0.249 4.889 4.640 0.000 0.000 0.216 102 D C 0.702 176.969 176.300 -0.056 0.000 1.128 102 D CA -0.030 53.944 54.000 -0.043 0.000 0.833 102 D CB 0.628 41.425 40.800 -0.006 0.000 0.971 102 D HN 0.115 nan 8.370 nan 0.000 0.503 103 A N 0.172 122.974 122.820 -0.029 0.000 2.294 103 A HA 0.501 4.821 4.320 0.000 0.000 0.330 103 A C -0.723 176.770 177.584 -0.151 0.000 1.133 103 A CA -0.503 51.517 52.037 -0.029 0.000 0.836 103 A CB 0.680 19.731 19.000 0.085 0.000 1.190 103 A HN -0.022 nan 8.150 nan 0.000 0.492 104 Y N 0.232 120.417 120.300 -0.191 0.000 2.411 104 Y HA 0.400 4.950 4.550 0.000 0.000 0.333 104 Y C 0.313 176.168 175.900 -0.076 0.000 1.186 104 Y CA 0.596 58.569 58.100 -0.212 0.000 1.381 104 Y CB 0.995 39.249 38.460 -0.343 0.000 1.273 104 Y HN 0.313 nan 8.280 nan 0.000 0.546 105 V N 4.571 124.597 119.914 0.186 0.000 2.623 105 V HA 0.533 4.653 4.120 0.000 0.000 0.304 105 V C -0.716 175.502 176.094 0.207 0.000 1.054 105 V CA -1.172 61.263 62.300 0.224 0.000 0.882 105 V CB 1.916 33.759 31.823 0.033 0.000 1.002 105 V HN 0.781 nan 8.190 nan 0.000 0.424 106 R N 3.858 124.500 120.500 0.236 0.000 2.740 106 R HA 0.854 5.194 4.340 0.000 0.000 0.282 106 R C -1.561 174.655 176.300 -0.140 0.000 0.969 106 R CA -0.869 55.218 56.100 -0.022 0.000 0.918 106 R CB 2.271 32.486 30.300 -0.142 0.000 1.175 106 R HN 0.534 nan 8.270 nan 0.000 0.464 107 L N 3.616 124.614 121.223 -0.376 0.000 2.275 107 L HA 0.476 4.816 4.340 0.000 0.000 0.288 107 L C -0.569 176.018 176.870 -0.471 0.000 1.046 107 L CA -0.416 54.172 54.840 -0.420 0.000 0.805 107 L CB 1.658 43.379 42.059 -0.563 0.000 1.193 107 L HN 0.665 nan 8.230 nan 0.000 0.426 108 V N 2.365 122.078 119.914 -0.334 0.000 3.113 108 V HA 1.068 5.188 4.120 0.000 0.000 0.316 108 V C -0.517 175.330 176.094 -0.413 0.000 1.125 108 V CA -0.215 61.841 62.300 -0.407 0.000 1.026 108 V CB 1.446 32.974 31.823 -0.492 0.000 1.080 108 V HN 1.142 nan 8.190 nan 0.000 0.444 109 A N 1.440 123.958 122.820 -0.503 0.000 2.486 109 A HA 0.913 5.233 4.320 0.000 0.000 0.300 109 A C -1.458 175.772 177.584 -0.591 0.000 1.048 109 A CA -0.450 51.347 52.037 -0.399 0.000 0.696 109 A CB 1.444 20.415 19.000 -0.048 0.000 1.278 109 A HN 0.834 nan 8.150 nan 0.000 0.405 110 F N 1.004 120.931 119.950 -0.038 0.000 2.480 110 F HA 0.476 5.003 4.527 0.000 0.000 0.329 110 F C 0.201 175.983 175.800 -0.029 0.000 1.091 110 F CA -0.553 57.412 58.000 -0.059 0.000 0.972 110 F CB 1.883 40.891 39.000 0.013 0.000 1.150 110 F HN 0.541 nan 8.300 nan 0.000 0.467 111 D N 2.214 122.663 120.400 0.083 0.000 2.329 111 D HA 0.077 4.717 4.640 0.000 0.000 0.232 111 D C 0.607 177.008 176.300 0.169 0.000 1.088 111 D CA -0.292 53.783 54.000 0.125 0.000 0.835 111 D CB 0.736 41.509 40.800 -0.044 0.000 1.078 111 D HN 0.603 nan 8.370 nan 0.000 0.495 112 N N 3.451 122.271 118.700 0.199 0.000 2.463 112 N HA -0.134 4.606 4.740 0.000 0.000 0.181 112 N C 0.777 176.345 175.510 0.097 0.000 1.078 112 N CA 0.612 53.745 53.050 0.138 0.000 0.902 112 N CB 0.209 38.781 38.487 0.141 0.000 0.970 112 N HN 0.390 nan 8.380 nan 0.000 0.451 113 Q N 1.112 120.977 119.800 0.109 0.000 2.089 113 Q HA 0.096 4.436 4.340 0.000 0.000 0.195 113 Q C 1.482 177.520 176.000 0.064 0.000 0.963 113 Q CA 1.017 56.869 55.803 0.081 0.000 0.834 113 Q CB -0.103 28.690 28.738 0.092 0.000 0.906 113 Q HN 0.495 nan 8.270 nan 0.000 0.452 114 K N 0.901 121.342 120.400 0.067 0.000 2.366 114 K HA -0.047 4.273 4.320 0.000 0.000 0.198 114 K C 0.295 176.917 176.600 0.037 0.000 1.044 114 K CA -0.006 56.307 56.287 0.043 0.000 0.973 114 K CB 0.092 32.610 32.500 0.029 0.000 0.767 114 K HN 0.188 nan 8.250 nan 0.000 0.475 115 Q N 0.942 120.772 119.800 0.050 0.000 2.448 115 Q HA -0.202 4.138 4.340 0.000 0.000 0.356 115 Q C -1.585 174.445 176.000 0.050 0.000 1.430 115 Q CA 0.111 55.942 55.803 0.047 0.000 1.011 115 Q CB -0.908 27.845 28.738 0.025 0.000 1.203 115 Q HN 0.123 nan 8.270 nan 0.000 0.351 116 V N 1.188 121.147 119.914 0.075 0.000 3.204 116 V HA 0.310 4.430 4.120 0.000 0.000 0.298 116 V C -1.095 175.074 176.094 0.124 0.000 1.328 116 V CA -0.534 61.812 62.300 0.078 0.000 1.035 116 V CB 2.215 34.042 31.823 0.006 0.000 1.095 116 V HN 0.509 nan 8.190 nan 0.000 0.442 117 Q N 2.362 122.240 119.800 0.130 0.000 2.297 117 Q HA 0.250 4.590 4.340 0.000 0.000 0.267 117 Q C 0.064 175.928 176.000 -0.227 0.000 1.006 117 Q CA 0.389 56.144 55.803 -0.080 0.000 0.896 117 Q CB 1.089 29.744 28.738 -0.137 0.000 1.186 117 Q HN 0.736 nan 8.270 nan 0.000 0.392 118 I N 4.335 124.668 120.570 -0.394 0.000 4.070 118 I HA 0.185 4.355 4.170 0.000 0.000 0.328 118 I C -0.250 175.603 176.117 -0.440 0.000 1.298 118 I CA 0.200 61.181 61.300 -0.530 0.000 1.173 118 I CB 0.657 38.019 38.000 -1.063 0.000 1.051 118 I HN 0.798 nan 8.210 nan 0.000 0.409 119 M N -1.106 118.289 119.600 -0.340 0.000 2.682 119 M HA 0.751 5.231 4.480 0.000 0.000 0.272 119 M C -1.077 175.116 176.300 -0.178 0.000 1.232 119 M CA -0.347 54.857 55.300 -0.159 0.000 0.849 119 M CB 1.914 34.532 32.600 0.031 0.000 1.695 119 M HN -0.166 nan 8.290 nan 0.000 0.481 120 G N 1.851 110.608 108.800 -0.073 0.000 2.433 120 G HA2 0.573 4.533 3.960 0.000 0.000 0.306 120 G HA3 0.573 4.533 3.960 0.000 0.000 0.306 120 G C -1.991 172.923 174.900 0.024 0.000 1.627 120 G CA -0.520 44.485 45.100 -0.159 0.000 0.893 120 G HN 1.606 nan 8.290 nan 0.000 0.648 121 F N 0.093 120.023 119.950 -0.034 0.000 2.678 121 F HA 0.764 5.291 4.527 0.000 0.000 0.308 121 F C -1.204 174.616 175.800 0.033 0.000 1.118 121 F CA -1.646 56.377 58.000 0.038 0.000 0.959 121 F CB 1.286 40.416 39.000 0.217 0.000 1.305 121 F HN 0.548 nan 8.300 nan 0.000 0.443 122 L N 2.736 124.080 121.223 0.202 0.000 2.453 122 L HA 0.453 4.793 4.340 0.000 0.000 0.272 122 L C 0.696 177.645 176.870 0.131 0.000 1.182 122 L CA 0.208 55.076 54.840 0.047 0.000 0.858 122 L CB 1.509 43.496 42.059 -0.119 0.000 1.120 122 L HN 0.805 nan 8.230 nan 0.000 0.474 123 V N 1.046 120.979 119.914 0.031 0.000 3.645 123 V HA 0.360 4.480 4.120 0.000 0.000 0.275 123 V C 0.149 176.231 176.094 -0.020 0.000 1.356 123 V CA 0.111 62.442 62.300 0.051 0.000 1.051 123 V CB -0.314 31.519 31.823 0.017 0.000 0.828 123 V HN 0.855 nan 8.190 nan 0.000 0.441 124 Q N 1.629 121.389 119.800 -0.066 0.000 2.320 124 Q HA 0.529 4.869 4.340 0.000 0.000 0.272 124 Q C -1.161 174.698 176.000 -0.235 0.000 1.023 124 Q CA -0.736 54.988 55.803 -0.132 0.000 0.855 124 Q CB 2.637 31.302 28.738 -0.123 0.000 1.367 124 Q HN 0.693 nan 8.270 nan 0.000 0.406 125 R N 2.623 122.915 120.500 -0.348 0.000 2.740 125 R HA 0.706 5.046 4.340 0.000 0.000 0.282 125 R C -2.632 173.350 176.300 -0.530 0.000 0.969 125 R CA -1.759 53.947 56.100 -0.656 0.000 0.918 125 R CB 1.565 31.485 30.300 -0.632 0.000 1.175 125 R HN 0.335 nan 8.270 nan 0.000 0.464 126 P HA 0.024 nan 4.420 nan 0.000 0.268 126 P C -0.483 176.708 177.300 -0.181 0.000 1.205 126 P CA -0.141 62.761 63.100 -0.329 0.000 0.771 126 P CB 0.794 32.316 31.700 -0.296 0.000 0.858 127 K N 0.717 121.060 120.400 -0.095 0.000 2.360 127 K HA -0.067 4.253 4.320 0.000 0.000 0.201 127 K C 1.529 178.145 176.600 0.026 0.000 1.046 127 K CA 1.672 57.947 56.287 -0.021 0.000 0.945 127 K CB -0.407 32.082 32.500 -0.019 0.000 0.750 127 K HN 0.626 nan 8.250 nan 0.000 0.464 128 T N -1.750 112.811 114.554 0.012 0.000 3.148 128 T HA 0.196 4.546 4.350 0.000 0.000 0.253 128 T C 0.723 175.481 174.700 0.097 0.000 1.134 128 T CA -0.187 61.939 62.100 0.044 0.000 1.051 128 T CB 0.065 68.950 68.868 0.030 0.000 0.959 128 T HN 0.060 nan 8.240 nan 0.000 0.525 129 A N 1.879 124.778 122.820 0.131 0.000 2.488 129 A HA 0.508 4.828 4.320 0.000 0.000 0.249 129 A C 0.960 178.765 177.584 0.367 0.000 1.083 129 A CA -0.566 51.633 52.037 0.270 0.000 0.768 129 A CB 0.192 19.350 19.000 0.264 0.000 1.017 129 A HN 0.350 nan 8.150 nan 0.000 0.496 130 R N 1.749 122.410 120.500 0.268 0.000 2.616 130 R HA 0.080 4.420 4.340 0.000 0.000 0.427 130 R C -0.813 175.537 176.300 0.084 0.000 1.030 130 R CA 0.209 56.369 56.100 0.101 0.000 1.133 130 R CB 0.468 30.791 30.300 0.039 0.000 1.444 130 R HN 0.866 nan 8.270 nan 0.000 0.578 131 D N 0.126 120.692 120.400 0.277 0.000 2.463 131 D HA 0.046 4.686 4.640 0.000 0.000 0.224 131 D C 0.248 176.712 176.300 0.273 0.000 1.174 131 D CA -0.388 53.740 54.000 0.212 0.000 0.829 131 D CB -0.405 40.524 40.800 0.213 0.000 0.993 131 D HN 0.169 nan 8.370 nan 0.000 0.497 132 F N -1.486 118.509 119.950 0.075 0.000 2.599 132 F HA 0.693 5.220 4.527 0.000 0.000 0.311 132 F C -0.840 174.960 175.800 -0.000 0.000 1.076 132 F CA -1.210 56.826 58.000 0.059 0.000 0.937 132 F CB 1.389 40.471 39.000 0.136 0.000 1.282 132 F HN -0.372 nan 8.300 nan 0.000 0.460 133 Q N 3.025 122.775 119.800 -0.082 0.000 2.274 133 Q HA 0.471 4.811 4.340 0.000 0.000 0.260 133 Q C -2.579 173.383 176.000 -0.063 0.000 0.974 133 Q CA -2.094 53.587 55.803 -0.203 0.000 0.876 133 Q CB 1.936 30.548 28.738 -0.210 0.000 1.297 133 Q HN 0.477 nan 8.270 nan 0.000 0.446 134 P HA 0.055 nan 4.420 nan 0.000 0.272 134 P C 0.015 177.302 177.300 -0.023 0.000 1.223 134 P CA 0.072 63.174 63.100 0.004 0.000 0.784 134 P CB 0.663 32.347 31.700 -0.026 0.000 0.923 135 A N 3.045 125.874 122.820 0.016 0.000 1.997 135 A HA -0.251 4.069 4.320 0.000 0.000 0.221 135 A C 1.784 179.358 177.584 -0.017 0.000 1.172 135 A CA 2.136 54.180 52.037 0.012 0.000 0.645 135 A CB -1.269 17.762 19.000 0.051 0.000 0.813 135 A HN 0.770 nan 8.150 nan 0.000 0.454 136 N N -0.917 117.769 118.700 -0.023 0.000 2.463 136 N HA -0.050 4.690 4.740 0.000 0.000 0.181 136 N C 0.687 176.158 175.510 -0.065 0.000 1.078 136 N CA 0.796 53.829 53.050 -0.029 0.000 0.902 136 N CB -0.132 38.346 38.487 -0.016 0.000 0.970 136 N HN 0.462 nan 8.380 nan 0.000 0.451 137 K N 0.381 120.719 120.400 -0.104 0.000 2.593 137 K HA 0.269 4.589 4.320 0.000 0.000 0.208 137 K C 0.850 177.310 176.600 -0.234 0.000 1.051 137 K CA -0.240 55.962 56.287 -0.142 0.000 1.111 137 K CB 0.708 33.129 32.500 -0.131 0.000 0.849 137 K HN 0.137 nan 8.250 nan 0.000 0.479 138 R N 0.548 120.860 120.500 -0.313 0.000 2.210 138 R HA 0.017 4.357 4.340 0.000 0.000 0.203 138 R C 0.559 176.419 176.300 -0.733 0.000 1.010 138 R CA 0.542 56.255 56.100 -0.646 0.000 1.008 138 R CB 0.417 30.214 30.300 -0.839 0.000 0.923 138 R HN 0.050 nan 8.270 nan 0.000 0.469 139 S N -0.299 115.199 115.700 -0.337 0.000 2.536 139 S HA 0.592 5.062 4.470 0.000 0.000 0.287 139 S C -0.259 174.300 174.600 -0.068 0.000 1.101 139 S CA -0.974 57.145 58.200 -0.134 0.000 0.950 139 S CB 2.158 65.412 63.200 0.089 0.000 1.056 139 S HN -0.003 nan 8.310 nan 0.000 0.481 140 V N 0.000 119.892 119.914 -0.037 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 140 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556