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 3lwz_1_A DATA FIRST_RESID 4 DATA SEQUENCE KFHILLLNGP NLNLLGTREP EKYGYTTLAE IVSQLEIQAQ GMDVALSHLQ DATA SEQUENCE SNAEHALIDS IHQARGNTDF ILINPAAFTH TSVALRDALL GVQIPFIEIH DATA SEQUENCE LSNVHAREPF RHHSYLSDIA VGVICGLGAD GYNFALQAAV NRLSKS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.515 176.600 -0.142 0.000 0.988 4 K CA 0.000 56.161 56.287 -0.210 0.000 0.838 4 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 5 F N 2.453 122.446 119.950 0.072 0.000 2.429 5 F HA 0.254 4.779 4.527 -0.005 0.000 0.348 5 F C 0.645 176.540 175.800 0.159 0.000 1.109 5 F CA -0.044 58.016 58.000 0.099 0.000 1.232 5 F CB 0.551 39.593 39.000 0.070 0.000 1.157 5 F HN 0.409 nan 8.300 nan 0.000 0.564 6 H N 3.655 122.884 119.070 0.266 0.000 2.481 6 H HA 0.646 5.199 4.556 -0.004 0.000 0.333 6 H C -1.105 174.328 175.328 0.176 0.000 1.066 6 H CA -0.831 55.319 56.048 0.170 0.000 1.209 6 H CB 0.666 30.500 29.762 0.119 0.000 1.445 6 H HN 0.525 nan 8.280 nan 0.000 0.488 7 I N 5.781 126.229 120.570 -0.203 0.000 2.498 7 I HA 0.178 4.346 4.170 -0.003 0.000 0.290 7 I C -1.135 174.818 176.117 -0.274 0.000 1.032 7 I CA -1.190 60.019 61.300 -0.152 0.000 1.073 7 I CB 2.098 40.122 38.000 0.040 0.000 1.251 7 I HN 0.391 nan 8.210 nan 0.000 0.426 8 L N 7.353 128.466 121.223 -0.183 0.000 2.287 8 L HA 0.532 4.870 4.340 -0.003 0.000 0.287 8 L C -1.147 175.740 176.870 0.029 0.000 1.022 8 L CA -0.410 54.371 54.840 -0.098 0.000 0.814 8 L CB 1.446 43.450 42.059 -0.091 0.000 1.217 8 L HN 0.498 nan 8.230 nan 0.000 0.420 9 L N 6.357 127.626 121.223 0.077 0.000 2.272 9 L HA 0.574 4.912 4.340 -0.003 0.000 0.289 9 L C -1.342 175.593 176.870 0.109 0.000 1.032 9 L CA 0.034 54.948 54.840 0.123 0.000 0.810 9 L CB 0.890 43.042 42.059 0.155 0.000 1.205 9 L HN 0.598 nan 8.230 nan 0.000 0.422 10 L N 5.610 126.885 121.223 0.087 0.000 2.341 10 L HA 0.564 4.902 4.340 -0.003 0.000 0.278 10 L C -0.511 176.400 176.870 0.068 0.000 1.005 10 L CA -0.557 54.317 54.840 0.058 0.000 0.818 10 L CB 1.595 43.661 42.059 0.011 0.000 1.259 10 L HN 0.604 nan 8.230 nan 0.000 0.418 11 N N 1.819 120.553 118.700 0.057 0.000 2.372 11 N HA 0.401 5.139 4.740 -0.003 0.000 0.285 11 N C -0.015 175.499 175.510 0.006 0.000 1.008 11 N CA -0.198 52.879 53.050 0.046 0.000 0.880 11 N CB 2.664 41.179 38.487 0.047 0.000 1.239 11 N HN 0.771 nan 8.380 nan 0.000 0.484 12 G N 1.817 110.602 108.800 -0.026 0.000 2.504 12 G HA2 0.309 4.267 3.960 -0.003 0.000 0.257 12 G HA3 0.309 4.267 3.960 -0.003 0.000 0.257 12 G C -2.459 172.336 174.900 -0.174 0.000 1.451 12 G CA -0.712 44.333 45.100 -0.093 0.000 1.059 12 G HN 0.294 nan 8.290 nan 0.000 0.550 13 P HA 0.074 nan 4.420 nan 0.000 0.271 13 P C -0.288 176.900 177.300 -0.188 0.000 1.218 13 P CA 0.103 63.013 63.100 -0.317 0.000 0.780 13 P CB 0.900 32.262 31.700 -0.563 0.000 0.901 14 N N 0.041 118.671 118.700 -0.116 0.000 2.955 14 N HA -0.164 4.574 4.740 -0.003 0.000 0.230 14 N C 1.068 176.545 175.510 -0.055 0.000 0.891 14 N CA 0.934 53.939 53.050 -0.075 0.000 1.002 14 N CB -1.754 36.690 38.487 -0.072 0.000 1.063 14 N HN 0.421 nan 8.380 nan 0.000 0.601 15 L N 1.771 122.963 121.223 -0.052 0.000 2.362 15 L HA -0.065 4.273 4.340 -0.003 0.000 0.219 15 L C 2.185 179.036 176.870 -0.032 0.000 1.134 15 L CA 1.246 56.069 54.840 -0.029 0.000 0.807 15 L CB -0.431 41.622 42.059 -0.010 0.000 0.927 15 L HN 0.356 nan 8.230 nan 0.000 0.447 16 N N 1.030 119.709 118.700 -0.035 0.000 2.364 16 N HA -0.192 4.546 4.740 -0.003 0.000 0.183 16 N C 1.556 177.049 175.510 -0.028 0.000 1.022 16 N CA 1.190 54.221 53.050 -0.031 0.000 0.883 16 N CB -0.379 38.093 38.487 -0.026 0.000 0.965 16 N HN 0.422 nan 8.380 nan 0.000 0.438 17 L N 0.474 121.679 121.223 -0.030 0.000 2.552 17 L HA 0.179 4.517 4.340 -0.003 0.000 0.227 17 L C 0.817 177.670 176.870 -0.028 0.000 1.146 17 L CA -0.163 54.660 54.840 -0.028 0.000 0.858 17 L CB -0.344 41.694 42.059 -0.034 0.000 0.969 17 L HN 0.041 nan 8.230 nan 0.000 0.451 18 L N 1.178 122.385 121.223 -0.026 0.000 2.640 18 L HA -0.046 4.292 4.340 -0.003 0.000 0.280 18 L C 1.394 178.256 176.870 -0.014 0.000 1.229 18 L CA 0.989 55.818 54.840 -0.019 0.000 0.919 18 L CB 0.016 42.066 42.059 -0.015 0.000 1.168 18 L HN 0.427 nan 8.230 nan 0.000 0.496 19 G N 1.536 110.327 108.800 -0.015 0.000 2.176 19 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.253 19 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.253 19 G C 0.747 175.622 174.900 -0.041 0.000 0.979 19 G CA 0.615 45.703 45.100 -0.020 0.000 0.641 19 G HN 0.736 nan 8.290 nan 0.000 0.530 20 T N -2.792 111.743 114.554 -0.031 0.000 3.015 20 T HA 0.341 4.689 4.350 -0.003 0.000 0.250 20 T C 1.068 175.753 174.700 -0.026 0.000 1.057 20 T CA 0.777 62.862 62.100 -0.025 0.000 1.066 20 T CB 0.345 69.204 68.868 -0.014 0.000 0.959 20 T HN 0.461 nan 8.240 nan 0.000 0.488 21 R N 2.045 122.534 120.500 -0.018 0.000 2.196 21 R HA 0.188 4.526 4.340 -0.003 0.000 0.340 21 R C -0.421 175.941 176.300 0.103 0.000 1.043 21 R CA -0.089 56.024 56.100 0.022 0.000 0.883 21 R CB -0.066 30.220 30.300 -0.023 0.000 1.078 21 R HN 0.485 nan 8.270 nan 0.000 0.462 22 E N 4.336 124.573 120.200 0.060 0.000 2.160 22 E HA -0.160 4.188 4.350 -0.003 0.000 0.180 22 E C -1.551 174.996 176.600 -0.087 0.000 1.452 22 E CA -0.247 56.166 56.400 0.021 0.000 0.683 22 E CB 0.277 30.036 29.700 0.099 0.000 1.072 22 E HN 0.556 nan 8.360 nan 0.000 0.332 23 P HA -0.234 nan 4.420 nan 0.000 0.220 23 P C 1.189 178.076 177.300 -0.688 0.000 1.148 23 P CA 1.505 64.226 63.100 -0.632 0.000 0.803 23 P CB -0.016 30.969 31.700 -1.191 0.000 0.782 24 E N 1.140 121.103 120.200 -0.394 0.000 2.268 24 E HA -0.190 4.158 4.350 -0.003 0.000 0.195 24 E C 1.828 178.365 176.600 -0.106 0.000 0.995 24 E CA 1.166 57.527 56.400 -0.064 0.000 0.836 24 E CB -0.408 29.318 29.700 0.044 0.000 0.763 24 E HN 0.312 nan 8.360 nan 0.000 0.491 25 K N -0.591 119.669 120.400 -0.232 0.000 2.240 25 K HA 0.014 4.332 4.320 -0.003 0.000 0.202 25 K C 1.290 177.640 176.600 -0.418 0.000 1.053 25 K CA 0.323 56.377 56.287 -0.388 0.000 0.973 25 K CB 0.139 32.245 32.500 -0.657 0.000 0.924 25 K HN 0.015 nan 8.250 nan 0.000 0.477 26 Y N 0.122 120.372 120.300 -0.083 0.000 2.478 26 Y HA 0.335 4.882 4.550 -0.004 0.000 0.261 26 Y C 0.560 176.421 175.900 -0.064 0.000 1.127 26 Y CA 0.345 58.407 58.100 -0.062 0.000 1.288 26 Y CB 1.273 39.697 38.460 -0.061 0.000 1.084 26 Y HN 0.288 nan 8.280 nan 0.000 0.530 27 G N -1.172 107.625 108.800 -0.005 0.000 2.592 27 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.685 27 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.685 27 G C -0.695 174.158 174.900 -0.079 0.000 1.278 27 G CA -0.921 44.192 45.100 0.021 0.000 0.822 27 G HN 0.130 nan 8.290 nan 0.000 0.652 28 Y N 0.304 120.624 120.300 0.033 0.000 2.462 28 Y HA 0.252 4.801 4.550 -0.000 0.000 0.261 28 Y C 2.197 178.102 175.900 0.009 0.000 1.146 28 Y CA 0.697 58.809 58.100 0.020 0.000 1.283 28 Y CB 0.722 39.188 38.460 0.010 0.000 1.090 28 Y HN 0.553 nan 8.280 nan 0.000 0.526 29 T N 1.756 116.391 114.554 0.135 0.000 2.888 29 T HA 0.142 4.490 4.350 -0.003 0.000 0.301 29 T C 0.602 175.319 174.700 0.030 0.000 1.001 29 T CA 0.081 62.221 62.100 0.065 0.000 1.147 29 T CB 0.489 69.381 68.868 0.040 0.000 0.931 29 T HN 0.270 nan 8.240 nan 0.000 0.541 30 T N 1.135 115.693 114.554 0.006 0.000 2.944 30 T HA 0.433 4.781 4.350 -0.003 0.000 0.284 30 T C 1.249 175.914 174.700 -0.058 0.000 1.010 30 T CA -1.066 61.023 62.100 -0.017 0.000 1.025 30 T CB 0.995 69.856 68.868 -0.013 0.000 1.079 30 T HN 0.234 nan 8.240 nan 0.000 0.516 31 L N 1.688 122.869 121.223 -0.070 0.000 2.046 31 L HA 0.136 4.474 4.340 -0.003 0.000 0.208 31 L C 2.779 179.560 176.870 -0.148 0.000 1.077 31 L CA 2.373 57.142 54.840 -0.119 0.000 0.747 31 L CB -1.490 40.511 42.059 -0.097 0.000 0.896 31 L HN 0.950 nan 8.230 nan 0.000 0.432 32 A N -0.825 121.931 122.820 -0.108 0.000 1.940 32 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 32 A C 2.163 179.674 177.584 -0.121 0.000 1.176 32 A CA 1.987 53.955 52.037 -0.114 0.000 0.631 32 A CB -0.614 18.344 19.000 -0.069 0.000 0.814 32 A HN 0.624 nan 8.150 nan 0.000 0.446 33 E N -0.411 119.731 120.200 -0.097 0.000 2.072 33 E HA -0.121 4.227 4.350 -0.003 0.000 0.191 33 E C 1.881 178.404 176.600 -0.129 0.000 0.985 33 E CA 1.154 57.501 56.400 -0.089 0.000 0.801 33 E CB -0.276 29.391 29.700 -0.056 0.000 0.750 33 E HN 0.708 nan 8.360 nan 0.000 0.452 34 I N 0.658 121.121 120.570 -0.178 0.000 2.226 34 I HA -0.257 3.911 4.170 -0.003 0.000 0.245 34 I C 2.306 178.247 176.117 -0.294 0.000 1.100 34 I CA 0.833 61.973 61.300 -0.267 0.000 1.374 34 I CB -0.182 37.564 38.000 -0.422 0.000 1.057 34 I HN 0.002 nan 8.210 nan 0.000 0.413 35 V N -0.176 119.558 119.914 -0.301 0.000 2.358 35 V HA -0.279 3.839 4.120 -0.003 0.000 0.246 35 V C 2.589 178.550 176.094 -0.223 0.000 1.047 35 V CA 2.121 64.228 62.300 -0.321 0.000 1.035 35 V CB -0.536 31.016 31.823 -0.452 0.000 0.658 35 V HN 0.466 nan 8.190 nan 0.000 0.452 36 S N -0.684 114.915 115.700 -0.169 0.000 2.353 36 S HA -0.265 4.203 4.470 -0.003 0.000 0.222 36 S C 2.070 176.628 174.600 -0.070 0.000 1.035 36 S CA 1.686 59.828 58.200 -0.098 0.000 1.025 36 S CB -0.256 62.899 63.200 -0.074 0.000 0.902 36 S HN 0.584 nan 8.310 nan 0.000 0.440 37 Q N 0.594 120.346 119.800 -0.080 0.000 2.167 37 Q HA 0.046 4.384 4.340 -0.003 0.000 0.202 37 Q C 2.320 178.288 176.000 -0.053 0.000 0.970 37 Q CA 0.887 56.654 55.803 -0.059 0.000 0.855 37 Q CB -0.545 28.155 28.738 -0.064 0.000 0.911 37 Q HN 0.560 nan 8.270 nan 0.000 0.438 38 L N 0.448 121.625 121.223 -0.075 0.000 2.046 38 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 38 L C 2.286 179.152 176.870 -0.006 0.000 1.077 38 L CA 1.193 56.005 54.840 -0.047 0.000 0.747 38 L CB -0.323 41.693 42.059 -0.072 0.000 0.896 38 L HN 0.245 nan 8.230 nan 0.000 0.432 39 E N 0.233 120.430 120.200 -0.005 0.000 2.085 39 E HA -0.245 4.103 4.350 -0.003 0.000 0.194 39 E C 2.247 178.864 176.600 0.028 0.000 0.994 39 E CA 1.346 57.769 56.400 0.038 0.000 0.801 39 E CB -0.121 29.609 29.700 0.050 0.000 0.743 39 E HN 0.472 nan 8.360 nan 0.000 0.453 40 I N 0.988 121.562 120.570 0.008 0.000 2.226 40 I HA -0.324 3.844 4.170 -0.003 0.000 0.245 40 I C 2.815 178.939 176.117 0.012 0.000 1.100 40 I CA 1.236 62.541 61.300 0.008 0.000 1.374 40 I CB -0.275 37.723 38.000 -0.004 0.000 1.057 40 I HN 0.177 nan 8.210 nan 0.000 0.413 41 Q N 1.059 120.863 119.800 0.008 0.000 2.050 41 Q HA -0.244 4.094 4.340 -0.003 0.000 0.202 41 Q C 2.346 178.363 176.000 0.029 0.000 0.980 41 Q CA 2.061 57.872 55.803 0.013 0.000 0.840 41 Q CB -0.121 28.620 28.738 0.004 0.000 0.898 41 Q HN 0.545 nan 8.270 nan 0.000 0.424 42 A N 0.568 123.411 122.820 0.039 0.000 1.902 42 A HA -0.250 4.068 4.320 -0.003 0.000 0.217 42 A C 1.939 179.557 177.584 0.057 0.000 1.181 42 A CA 1.690 53.761 52.037 0.057 0.000 0.623 42 A CB -0.587 18.458 19.000 0.075 0.000 0.818 42 A HN 0.551 nan 8.150 nan 0.000 0.443 43 Q N -0.859 118.969 119.800 0.047 0.000 2.124 43 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 43 Q C 2.154 178.173 176.000 0.032 0.000 0.977 43 Q CA 1.175 57.002 55.803 0.039 0.000 0.850 43 Q CB -0.441 28.317 28.738 0.032 0.000 0.901 43 Q HN 0.694 nan 8.270 nan 0.000 0.429 44 G N 0.514 109.332 108.800 0.029 0.000 2.448 44 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.219 44 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.219 44 G C 1.191 176.109 174.900 0.031 0.000 1.127 44 G CA 0.471 45.586 45.100 0.025 0.000 0.766 44 G HN 0.238 nan 8.290 nan 0.000 0.552 45 M N 0.522 120.148 119.600 0.042 0.000 2.494 45 M HA 0.204 4.682 4.480 -0.003 0.000 0.232 45 M C 0.177 176.515 176.300 0.063 0.000 1.137 45 M CA -0.010 55.323 55.300 0.055 0.000 1.012 45 M CB 0.372 33.012 32.600 0.066 0.000 1.567 45 M HN -0.080 nan 8.290 nan 0.000 0.486 46 D N 1.514 121.941 120.400 0.046 0.000 2.772 46 D HA -0.106 4.532 4.640 -0.003 0.000 0.233 46 D C -0.461 175.867 176.300 0.047 0.000 1.143 46 D CA 0.750 54.769 54.000 0.032 0.000 0.700 46 D CB -1.237 39.567 40.800 0.007 0.000 1.076 46 D HN 0.396 nan 8.370 nan 0.000 0.430 47 V N -3.590 116.376 119.914 0.088 0.000 2.815 47 V HA 0.885 5.003 4.120 -0.003 0.000 0.314 47 V C 0.136 176.310 176.094 0.133 0.000 1.064 47 V CA -0.667 61.716 62.300 0.138 0.000 0.952 47 V CB 2.433 34.372 31.823 0.194 0.000 1.020 47 V HN 0.192 nan 8.190 nan 0.000 0.439 48 A N 4.148 127.078 122.820 0.183 0.000 2.294 48 A HA 0.741 5.059 4.320 -0.003 0.000 0.316 48 A C -0.704 177.065 177.584 0.308 0.000 1.359 48 A CA -0.367 51.794 52.037 0.207 0.000 0.956 48 A CB 0.295 19.405 19.000 0.182 0.000 1.155 48 A HN 1.189 nan 8.150 nan 0.000 0.544 49 L N 2.929 124.273 121.223 0.202 0.000 2.295 49 L HA 0.640 4.978 4.340 -0.003 0.000 0.285 49 L C 0.020 176.989 176.870 0.165 0.000 1.035 49 L CA 0.532 55.473 54.840 0.168 0.000 0.806 49 L CB 1.664 43.810 42.059 0.145 0.000 1.214 49 L HN 0.537 nan 8.230 nan 0.000 0.426 50 S N 2.410 118.189 115.700 0.132 0.000 2.607 50 S HA 0.829 5.297 4.470 -0.003 0.000 0.303 50 S C -1.432 173.176 174.600 0.013 0.000 1.086 50 S CA -0.491 57.721 58.200 0.020 0.000 0.995 50 S CB 1.411 64.698 63.200 0.145 0.000 1.084 50 S HN 0.832 nan 8.310 nan 0.000 0.507 51 H N -0.717 118.381 119.070 0.048 0.000 3.038 51 H HA 0.778 5.332 4.556 -0.003 0.000 0.362 51 H C -1.593 173.745 175.328 0.016 0.000 1.167 51 H CA -0.964 55.099 56.048 0.024 0.000 1.197 51 H CB 0.653 30.421 29.762 0.009 0.000 1.840 51 H HN 0.467 nan 8.280 nan 0.000 0.540 52 L N 1.720 123.039 121.223 0.160 0.000 2.464 52 L HA 0.469 4.807 4.340 -0.003 0.000 0.266 52 L C -1.449 175.464 176.870 0.072 0.000 0.965 52 L CA -0.405 54.493 54.840 0.097 0.000 0.833 52 L CB 2.233 44.315 42.059 0.038 0.000 1.296 52 L HN 0.879 nan 8.230 nan 0.000 0.405 53 Q N 3.209 123.041 119.800 0.053 0.000 2.312 53 Q HA 0.726 5.064 4.340 -0.003 0.000 0.263 53 Q C -1.747 174.257 176.000 0.006 0.000 0.995 53 Q CA -0.175 55.639 55.803 0.019 0.000 0.853 53 Q CB 2.089 30.828 28.738 0.001 0.000 1.300 53 Q HN 0.772 nan 8.270 nan 0.000 0.448 54 S N 2.805 118.503 115.700 -0.004 0.000 2.537 54 S HA 0.425 4.893 4.470 -0.003 0.000 0.270 54 S C -0.351 174.245 174.600 -0.007 0.000 1.142 54 S CA -0.538 57.656 58.200 -0.010 0.000 0.870 54 S CB 0.938 64.121 63.200 -0.029 0.000 1.112 54 S HN 0.706 nan 8.310 nan 0.000 0.466 55 N N 1.510 120.207 118.700 -0.005 0.000 2.336 55 N HA 0.196 4.934 4.740 -0.003 0.000 0.189 55 N C 0.091 175.674 175.510 0.122 0.000 1.113 55 N CA 0.326 53.378 53.050 0.004 0.000 0.858 55 N CB 0.465 38.950 38.487 -0.004 0.000 0.970 55 N HN 0.603 nan 8.380 nan 0.000 0.471 56 A N 0.691 123.553 122.820 0.070 0.000 2.249 56 A HA 0.189 4.507 4.320 -0.003 0.000 0.314 56 A C 1.240 178.818 177.584 -0.009 0.000 1.290 56 A CA -0.567 51.473 52.037 0.005 0.000 0.893 56 A CB 1.013 19.843 19.000 -0.284 0.000 1.165 56 A HN 0.162 nan 8.150 nan 0.000 0.530 57 E N 2.112 122.317 120.200 0.009 0.000 2.070 57 E HA -0.300 4.048 4.350 -0.003 0.000 0.197 57 E C 1.559 178.043 176.600 -0.193 0.000 1.004 57 E CA 2.016 58.251 56.400 -0.275 0.000 0.805 57 E CB -0.265 29.089 29.700 -0.576 0.000 0.744 57 E HN 0.985 nan 8.360 nan 0.000 0.451 58 H N -0.769 118.240 119.070 -0.101 0.000 2.421 58 H HA -0.008 4.547 4.556 -0.003 0.000 0.298 58 H C 1.789 177.065 175.328 -0.086 0.000 1.087 58 H CA 1.240 57.228 56.048 -0.100 0.000 1.330 58 H CB -0.261 29.460 29.762 -0.067 0.000 1.388 58 H HN 0.237 nan 8.280 nan 0.000 0.526 59 A N 1.931 124.396 122.820 -0.591 0.000 1.929 59 A HA 0.023 4.341 4.320 -0.003 0.000 0.216 59 A C 2.807 180.296 177.584 -0.158 0.000 1.176 59 A CA 0.884 52.728 52.037 -0.322 0.000 0.628 59 A CB -0.682 18.120 19.000 -0.330 0.000 0.816 59 A HN 0.363 nan 8.150 nan 0.000 0.444 60 L N -0.588 120.553 121.223 -0.137 0.000 2.056 60 L HA -0.148 4.190 4.340 -0.003 0.000 0.207 60 L C 2.455 179.236 176.870 -0.149 0.000 1.078 60 L CA 1.177 55.962 54.840 -0.092 0.000 0.749 60 L CB -0.564 41.480 42.059 -0.025 0.000 0.901 60 L HN 0.343 nan 8.230 nan 0.000 0.433 61 I N -0.048 120.400 120.570 -0.204 0.000 2.179 61 I HA -0.303 3.865 4.170 -0.003 0.000 0.242 61 I C 2.157 177.967 176.117 -0.510 0.000 1.088 61 I CA 1.252 62.345 61.300 -0.346 0.000 1.357 61 I CB -0.420 37.385 38.000 -0.326 0.000 1.051 61 I HN 0.283 nan 8.210 nan 0.000 0.409 62 D N 0.172 120.390 120.400 -0.304 0.000 2.117 62 D HA -0.187 4.451 4.640 -0.003 0.000 0.197 62 D C 2.292 178.533 176.300 -0.098 0.000 0.987 62 D CA 1.490 55.377 54.000 -0.188 0.000 0.829 62 D CB -0.294 40.488 40.800 -0.031 0.000 0.961 62 D HN 0.156 nan 8.370 nan 0.000 0.460 63 S N -0.153 115.498 115.700 -0.082 0.000 2.370 63 S HA -0.133 4.335 4.470 -0.003 0.000 0.226 63 S C 2.131 176.719 174.600 -0.020 0.000 1.033 63 S CA 0.741 58.921 58.200 -0.033 0.000 1.011 63 S CB -0.267 62.914 63.200 -0.032 0.000 0.852 63 S HN 0.182 nan 8.310 nan 0.000 0.457 64 I N 0.647 121.178 120.570 -0.064 0.000 2.179 64 I HA -0.193 3.975 4.170 -0.003 0.000 0.242 64 I C 2.276 178.449 176.117 0.093 0.000 1.088 64 I CA 1.676 62.963 61.300 -0.021 0.000 1.357 64 I CB -0.553 37.405 38.000 -0.069 0.000 1.051 64 I HN 0.454 nan 8.210 nan 0.000 0.409 65 H N 0.181 119.243 119.070 -0.014 0.000 2.352 65 H HA -0.194 4.360 4.556 -0.003 0.000 0.299 65 H C 2.161 177.494 175.328 0.007 0.000 1.097 65 H CA 1.052 57.097 56.048 -0.005 0.000 1.311 65 H CB -0.037 29.723 29.762 -0.003 0.000 1.377 65 H HN 0.426 nan 8.280 nan 0.000 0.504 66 Q N 0.204 120.087 119.800 0.139 0.000 2.364 66 Q HA -0.033 4.305 4.340 -0.003 0.000 0.207 66 Q C 2.350 178.399 176.000 0.082 0.000 0.970 66 Q CA 0.691 56.547 55.803 0.089 0.000 0.888 66 Q CB 0.196 28.972 28.738 0.064 0.000 0.951 66 Q HN 0.448 nan 8.270 nan 0.000 0.469 67 A N 1.773 124.642 122.820 0.083 0.000 2.067 67 A HA -0.086 4.232 4.320 -0.003 0.000 0.217 67 A C 0.778 178.413 177.584 0.085 0.000 1.156 67 A CA -0.026 52.065 52.037 0.090 0.000 0.683 67 A CB -0.400 18.635 19.000 0.059 0.000 0.808 67 A HN 0.330 nan 8.150 nan 0.000 0.455 68 R N -0.740 119.802 120.500 0.070 0.000 2.502 68 R HA 0.345 4.683 4.340 -0.003 0.000 0.292 68 R C 0.925 177.257 176.300 0.053 0.000 0.998 68 R CA 0.519 56.651 56.100 0.053 0.000 1.056 68 R CB -0.267 30.053 30.300 0.033 0.000 0.939 68 R HN 0.757 nan 8.270 nan 0.000 0.411 69 G N 3.119 111.952 108.800 0.055 0.000 2.225 69 G HA2 -0.396 3.562 3.960 -0.003 0.000 0.254 69 G HA3 -0.396 3.562 3.960 -0.003 0.000 0.254 69 G C 0.333 175.277 174.900 0.072 0.000 0.988 69 G CA 0.519 45.651 45.100 0.055 0.000 0.625 69 G HN 0.854 nan 8.290 nan 0.000 0.527 70 N N -1.259 117.502 118.700 0.101 0.000 2.143 70 N HA 0.340 5.078 4.740 -0.003 0.000 0.222 70 N C 0.088 175.755 175.510 0.263 0.000 1.264 70 N CA 0.715 53.844 53.050 0.132 0.000 0.897 70 N CB 0.892 39.434 38.487 0.091 0.000 1.092 70 N HN 0.232 nan 8.380 nan 0.000 0.516 71 T N -0.151 114.540 114.554 0.229 0.000 2.848 71 T HA 0.274 4.622 4.350 -0.003 0.000 0.285 71 T C -0.477 174.305 174.700 0.138 0.000 0.995 71 T CA -0.647 61.580 62.100 0.212 0.000 0.970 71 T CB 2.056 70.980 68.868 0.092 0.000 0.976 71 T HN 0.011 nan 8.240 nan 0.000 0.441 72 D N 1.016 121.513 120.400 0.161 0.000 2.327 72 D HA 0.182 4.820 4.640 -0.003 0.000 0.205 72 D C -0.082 176.331 176.300 0.188 0.000 0.989 72 D CA 0.776 54.879 54.000 0.172 0.000 0.873 72 D CB 0.606 41.541 40.800 0.226 0.000 0.955 72 D HN 0.343 nan 8.370 nan 0.000 0.515 73 F N 0.065 120.004 119.950 -0.017 0.000 2.703 73 F HA 0.378 4.904 4.527 -0.002 0.000 0.308 73 F C -1.678 174.116 175.800 -0.011 0.000 1.126 73 F CA -0.862 57.129 58.000 -0.014 0.000 0.959 73 F CB 1.714 40.685 39.000 -0.047 0.000 1.297 73 F HN -0.379 nan 8.300 nan 0.000 0.441 74 I N 5.299 125.867 120.570 -0.003 0.000 2.465 74 I HA 0.434 4.602 4.170 -0.003 0.000 0.291 74 I C -1.219 175.052 176.117 0.257 0.000 1.014 74 I CA -0.704 60.653 61.300 0.094 0.000 1.093 74 I CB 1.847 39.839 38.000 -0.013 0.000 1.267 74 I HN 0.315 nan 8.210 nan 0.000 0.431 75 L N 7.387 128.748 121.223 0.231 0.000 2.287 75 L HA 0.617 4.955 4.340 -0.003 0.000 0.287 75 L C -0.605 176.343 176.870 0.130 0.000 1.022 75 L CA -0.442 54.529 54.840 0.217 0.000 0.814 75 L CB 1.839 44.014 42.059 0.193 0.000 1.217 75 L HN 0.517 nan 8.230 nan 0.000 0.420 76 I N 3.589 124.217 120.570 0.097 0.000 2.499 76 I HA 0.349 4.517 4.170 -0.003 0.000 0.288 76 I C -0.962 175.115 176.117 -0.066 0.000 1.048 76 I CA -0.409 60.902 61.300 0.018 0.000 1.062 76 I CB 1.921 39.890 38.000 -0.053 0.000 1.238 76 I HN 0.554 nan 8.210 nan 0.000 0.426 77 N N 9.669 128.321 118.700 -0.081 0.000 2.589 77 N HA 0.380 5.118 4.740 -0.003 0.000 0.232 77 N C -2.070 173.359 175.510 -0.134 0.000 1.015 77 N CA -2.478 50.447 53.050 -0.209 0.000 0.931 77 N CB 1.322 39.728 38.487 -0.135 0.000 1.150 77 N HN 0.371 nan 8.380 nan 0.000 0.512 78 P HA 0.031 nan 4.420 nan 0.000 0.237 78 P C 0.626 177.909 177.300 -0.029 0.000 1.178 78 P CA 0.548 63.634 63.100 -0.024 0.000 0.766 78 P CB 0.207 31.923 31.700 0.027 0.000 0.876 79 A N 1.223 124.025 122.820 -0.029 0.000 5.481 79 A HA -0.308 4.010 4.320 -0.003 0.000 0.318 79 A C 1.998 179.607 177.584 0.040 0.000 1.837 79 A CA 2.122 54.177 52.037 0.029 0.000 0.717 79 A CB -2.268 16.686 19.000 -0.077 0.000 1.349 79 A HN 0.323 nan 8.150 nan 0.000 0.388 80 A N -2.730 120.075 122.820 -0.025 0.000 2.070 80 A HA 0.219 4.537 4.320 -0.003 0.000 0.220 80 A C 1.676 179.369 177.584 0.181 0.000 1.159 80 A CA 2.352 54.464 52.037 0.125 0.000 0.656 80 A CB -0.711 18.342 19.000 0.090 0.000 0.800 80 A HN 1.082 nan 8.150 nan 0.000 0.453 81 F N -0.065 119.920 119.950 0.058 0.000 2.451 81 F HA -0.061 4.464 4.527 -0.003 0.000 0.299 81 F C 2.597 178.411 175.800 0.024 0.000 1.101 81 F CA 1.016 59.045 58.000 0.048 0.000 1.436 81 F CB -1.533 37.477 39.000 0.016 0.000 1.074 81 F HN 0.218 nan 8.300 nan 0.000 0.553 82 T N -1.172 113.431 114.554 0.081 0.000 2.881 82 T HA -0.177 4.171 4.350 -0.003 0.000 0.270 82 T C 1.801 176.485 174.700 -0.027 0.000 1.068 82 T CA 1.460 63.548 62.100 -0.021 0.000 1.131 82 T CB -0.263 68.555 68.868 -0.084 0.000 0.871 82 T HN 0.317 nan 8.240 nan 0.000 0.479 83 H N -0.221 119.029 119.070 0.299 0.000 2.551 83 H HA 0.202 4.756 4.556 -0.003 0.000 0.266 83 H C 2.314 177.920 175.328 0.463 0.000 0.964 83 H CA 1.518 57.764 56.048 0.329 0.000 1.180 83 H CB 0.064 30.026 29.762 0.333 0.000 1.408 83 H HN 0.579 nan 8.280 nan 0.000 0.563 84 T N -3.771 111.101 114.554 0.530 0.000 2.966 84 T HA 0.106 4.454 4.350 -0.003 0.000 0.254 84 T C 0.950 175.805 174.700 0.258 0.000 0.961 84 T CA -0.189 62.177 62.100 0.445 0.000 0.915 84 T CB 0.012 69.070 68.868 0.316 0.000 1.186 84 T HN 0.028 nan 8.240 nan 0.000 0.505 85 S N 1.649 117.462 115.700 0.187 0.000 2.464 85 S HA 0.450 4.918 4.470 -0.003 0.000 0.313 85 S C 1.146 175.638 174.600 -0.181 0.000 1.078 85 S CA -0.589 57.566 58.200 -0.075 0.000 1.096 85 S CB 0.320 63.409 63.200 -0.185 0.000 1.032 85 S HN 0.262 nan 8.310 nan 0.000 0.498 86 V N 5.258 124.936 119.914 -0.394 0.000 2.626 86 V HA -0.103 4.015 4.120 -0.003 0.000 0.252 86 V C 2.647 178.618 176.094 -0.205 0.000 1.067 86 V CA 1.976 64.020 62.300 -0.426 0.000 1.081 86 V CB -1.103 30.422 31.823 -0.495 0.000 0.686 86 V HN 0.882 nan 8.190 nan 0.000 0.468 87 A N -0.046 122.666 122.820 -0.180 0.000 1.902 87 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 87 A C 2.228 179.742 177.584 -0.117 0.000 1.181 87 A CA 1.656 53.615 52.037 -0.130 0.000 0.623 87 A CB -0.459 18.460 19.000 -0.135 0.000 0.818 87 A HN 0.489 nan 8.150 nan 0.000 0.443 88 L N -1.086 120.050 121.223 -0.145 0.000 2.017 88 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 88 L C 2.811 179.614 176.870 -0.110 0.000 1.073 88 L CA 1.689 56.448 54.840 -0.135 0.000 0.745 88 L CB -0.484 41.496 42.059 -0.132 0.000 0.894 88 L HN 0.493 nan 8.230 nan 0.000 0.432 89 R N 0.337 120.794 120.500 -0.072 0.000 2.096 89 R HA -0.227 4.111 4.340 -0.003 0.000 0.240 89 R C 1.722 178.009 176.300 -0.021 0.000 1.139 89 R CA 2.293 58.379 56.100 -0.024 0.000 0.952 89 R CB -0.241 30.078 30.300 0.031 0.000 0.854 89 R HN 0.334 nan 8.270 nan 0.000 0.436 90 D N -0.086 120.295 120.400 -0.031 0.000 2.224 90 D HA -0.044 4.594 4.640 -0.003 0.000 0.205 90 D C 1.650 177.959 176.300 0.015 0.000 0.965 90 D CA 1.154 55.149 54.000 -0.008 0.000 0.852 90 D CB -0.094 40.695 40.800 -0.018 0.000 0.947 90 D HN 0.408 nan 8.370 nan 0.000 0.494 91 A N 0.545 123.374 122.820 0.015 0.000 1.877 91 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 91 A C 2.303 179.905 177.584 0.030 0.000 1.186 91 A CA 0.878 52.962 52.037 0.078 0.000 0.620 91 A CB -0.727 18.270 19.000 -0.006 0.000 0.822 91 A HN 0.196 nan 8.150 nan 0.000 0.443 92 L N -0.660 120.533 121.223 -0.051 0.000 2.056 92 L HA -0.147 4.191 4.340 -0.003 0.000 0.207 92 L C 2.547 179.427 176.870 0.016 0.000 1.078 92 L CA 0.966 55.764 54.840 -0.071 0.000 0.749 92 L CB -0.482 41.431 42.059 -0.244 0.000 0.901 92 L HN 0.354 nan 8.230 nan 0.000 0.433 93 L N -0.627 120.615 121.223 0.031 0.000 2.083 93 L HA -0.128 4.210 4.340 -0.003 0.000 0.209 93 L C 2.632 179.515 176.870 0.022 0.000 1.083 93 L CA 1.333 56.198 54.840 0.042 0.000 0.752 93 L CB -1.072 41.011 42.059 0.040 0.000 0.899 93 L HN 0.336 nan 8.230 nan 0.000 0.433 94 G N -0.218 108.591 108.800 0.015 0.000 2.408 94 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.217 94 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.217 94 G C 1.517 176.411 174.900 -0.009 0.000 1.150 94 G CA 1.071 46.167 45.100 -0.005 0.000 0.776 94 G HN 0.365 nan 8.290 nan 0.000 0.542 95 V N -2.996 116.925 119.914 0.011 0.000 3.506 95 V HA 0.202 4.320 4.120 -0.003 0.000 0.263 95 V C 1.213 177.314 176.094 0.011 0.000 1.203 95 V CA 1.219 63.527 62.300 0.012 0.000 1.133 95 V CB -0.249 31.596 31.823 0.038 0.000 0.802 95 V HN 0.527 nan 8.190 nan 0.000 0.459 96 Q N -0.398 119.410 119.800 0.014 0.000 2.489 96 Q HA -0.201 4.137 4.340 -0.003 0.000 0.259 96 Q C 0.012 176.011 176.000 -0.001 0.000 0.934 96 Q CA 1.165 56.975 55.803 0.012 0.000 1.131 96 Q CB -2.006 26.737 28.738 0.008 0.000 1.472 96 Q HN 0.720 nan 8.270 nan 0.000 0.560 97 I N 2.811 123.376 120.570 -0.008 0.000 2.342 97 I HA 0.264 4.432 4.170 -0.003 0.000 0.291 97 I C -1.608 174.443 176.117 -0.111 0.000 1.010 97 I CA -2.206 59.062 61.300 -0.053 0.000 1.308 97 I CB 0.728 38.703 38.000 -0.043 0.000 1.400 97 I HN -0.160 nan 8.210 nan 0.000 0.488 98 P HA 0.148 nan 4.420 nan 0.000 0.272 98 P C -1.052 175.753 177.300 -0.825 0.000 1.223 98 P CA 0.159 62.972 63.100 -0.478 0.000 0.784 98 P CB 0.500 31.886 31.700 -0.523 0.000 0.923 99 F N 0.055 119.596 119.950 -0.681 0.000 2.626 99 F HA 0.725 5.249 4.527 -0.004 0.000 0.311 99 F C -1.428 174.309 175.800 -0.106 0.000 1.088 99 F CA -1.498 56.210 58.000 -0.487 0.000 0.949 99 F CB 1.038 39.898 39.000 -0.233 0.000 1.322 99 F HN 0.055 nan 8.300 nan 0.000 0.461 100 I N 1.736 122.448 120.570 0.237 0.000 2.474 100 I HA 0.321 4.489 4.170 -0.003 0.000 0.294 100 I C -0.677 175.574 176.117 0.224 0.000 1.005 100 I CA -0.698 60.692 61.300 0.149 0.000 1.113 100 I CB 1.989 40.118 38.000 0.215 0.000 1.289 100 I HN 0.760 nan 8.210 nan 0.000 0.436 101 E N 6.710 126.991 120.200 0.135 0.000 2.227 101 E HA 0.556 4.904 4.350 -0.003 0.000 0.282 101 E C -1.327 175.247 176.600 -0.043 0.000 1.015 101 E CA -0.500 55.966 56.400 0.110 0.000 0.823 101 E CB 1.148 30.954 29.700 0.177 0.000 1.081 101 E HN 0.426 nan 8.360 nan 0.000 0.396 102 I N 4.263 124.699 120.570 -0.223 0.000 2.498 102 I HA 0.298 4.466 4.170 -0.003 0.000 0.290 102 I C -0.578 175.196 176.117 -0.571 0.000 1.032 102 I CA -0.738 60.356 61.300 -0.343 0.000 1.073 102 I CB 1.640 39.308 38.000 -0.553 0.000 1.251 102 I HN 0.470 nan 8.210 nan 0.000 0.426 103 H N 6.229 125.221 119.070 -0.131 0.000 2.589 103 H HA 0.380 4.934 4.556 -0.003 0.000 0.351 103 H C 0.489 175.778 175.328 -0.065 0.000 1.074 103 H CA -0.583 55.417 56.048 -0.079 0.000 1.203 103 H CB 2.768 32.509 29.762 -0.035 0.000 1.558 103 H HN 0.537 nan 8.280 nan 0.000 0.522 104 L N 1.527 122.791 121.223 0.068 0.000 2.017 104 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 104 L C 1.319 178.238 176.870 0.081 0.000 1.073 104 L CA 1.197 56.083 54.840 0.077 0.000 0.745 104 L CB -0.149 41.972 42.059 0.104 0.000 0.894 104 L HN 0.461 nan 8.230 nan 0.000 0.432 105 S N -0.843 114.911 115.700 0.090 0.000 2.713 105 S HA 0.194 4.662 4.470 -0.003 0.000 0.283 105 S C -0.003 174.627 174.600 0.050 0.000 1.161 105 S CA -0.853 57.387 58.200 0.066 0.000 0.999 105 S CB 1.297 64.530 63.200 0.055 0.000 1.039 105 S HN 0.154 nan 8.310 nan 0.000 0.548 106 N N 1.319 120.036 118.700 0.028 0.000 2.415 106 N HA 0.079 4.817 4.740 -0.003 0.000 0.250 106 N C 1.049 176.558 175.510 -0.003 0.000 1.127 106 N CA -0.342 52.706 53.050 -0.004 0.000 0.945 106 N CB 0.748 39.236 38.487 0.000 0.000 1.196 106 N HN 0.680 nan 8.380 nan 0.000 0.499 107 V N 1.535 121.425 119.914 -0.039 0.000 3.141 107 V HA -0.034 4.084 4.120 -0.003 0.000 0.265 107 V C 1.356 177.544 176.094 0.158 0.000 1.126 107 V CA 1.188 63.489 62.300 0.002 0.000 1.141 107 V CB -1.006 30.754 31.823 -0.105 0.000 0.743 107 V HN 0.655 nan 8.190 nan 0.000 0.492 108 H N 0.520 119.535 119.070 -0.091 0.000 2.551 108 H HA 0.406 4.960 4.556 -0.003 0.000 0.266 108 H C 2.063 177.330 175.328 -0.102 0.000 0.977 108 H CA 0.529 56.448 56.048 -0.214 0.000 1.163 108 H CB 0.445 30.029 29.762 -0.296 0.000 1.381 108 H HN 0.593 nan 8.280 nan 0.000 0.581 109 A N 0.877 123.745 122.820 0.079 0.000 2.337 109 A HA 0.146 4.464 4.320 -0.003 0.000 0.227 109 A C 1.069 178.676 177.584 0.038 0.000 1.259 109 A CA -0.156 51.910 52.037 0.048 0.000 0.870 109 A CB 0.035 19.054 19.000 0.032 0.000 0.927 109 A HN 0.223 nan 8.150 nan 0.000 0.497 110 R N -0.498 120.025 120.500 0.038 0.000 3.310 110 R HA 0.460 4.798 4.340 -0.003 0.000 0.214 110 R C -0.739 175.480 176.300 -0.135 0.000 1.680 110 R CA -0.992 55.075 56.100 -0.056 0.000 0.927 110 R CB -0.045 30.190 30.300 -0.107 0.000 2.186 110 R HN 0.178 nan 8.270 nan 0.000 0.538 111 E N 1.916 121.910 120.200 -0.344 0.000 2.415 111 E HA -0.009 4.339 4.350 -0.003 0.000 0.262 111 E C -1.893 174.289 176.600 -0.697 0.000 1.038 111 E CA -0.862 55.240 56.400 -0.497 0.000 0.921 111 E CB 0.230 29.450 29.700 -0.800 0.000 0.950 111 E HN 0.229 nan 8.360 nan 0.000 0.438 112 P HA -0.187 nan 4.420 nan 0.000 0.218 112 P C 0.853 177.680 177.300 -0.788 0.000 1.148 112 P CA 1.050 63.589 63.100 -0.936 0.000 0.822 112 P CB -0.056 31.415 31.700 -0.382 0.000 0.784 113 F N -0.156 119.554 119.950 -0.400 0.000 2.333 113 F HA -0.061 4.464 4.527 -0.003 0.000 0.300 113 F C 1.661 177.256 175.800 -0.341 0.000 1.083 113 F CA 0.850 58.677 58.000 -0.288 0.000 1.395 113 F CB -1.396 37.483 39.000 -0.202 0.000 1.056 113 F HN -0.225 nan 8.300 nan 0.000 0.529 114 R N -0.042 119.990 120.500 -0.781 0.000 2.323 114 R HA 0.010 4.348 4.340 -0.003 0.000 0.198 114 R C 1.240 177.543 176.300 0.004 0.000 0.988 114 R CA 0.869 56.571 56.100 -0.664 0.000 1.041 114 R CB -0.789 29.155 30.300 -0.594 0.000 0.926 114 R HN 0.596 nan 8.270 nan 0.000 0.476 115 H N -1.770 117.225 119.070 -0.125 0.000 2.548 115 H HA -0.012 4.542 4.556 -0.003 0.000 0.268 115 H C 0.212 175.567 175.328 0.045 0.000 0.975 115 H CA -0.179 55.806 56.048 -0.104 0.000 1.195 115 H CB 0.093 29.686 29.762 -0.282 0.000 1.397 115 H HN 0.162 nan 8.280 nan 0.000 0.572 116 H N 0.700 119.850 119.070 0.133 0.000 2.502 116 H HA 0.339 4.893 4.556 -0.003 0.000 0.327 116 H C -0.707 174.709 175.328 0.146 0.000 1.099 116 H CA -0.468 55.627 56.048 0.078 0.000 1.323 116 H CB 1.196 30.958 29.762 0.001 0.000 1.450 116 H HN 0.017 nan 8.280 nan 0.000 0.502 117 S N 3.919 119.167 115.700 -0.753 0.000 2.548 117 S HA 0.199 4.667 4.470 -0.003 0.000 0.276 117 S C -0.724 173.518 174.600 -0.597 0.000 1.129 117 S CA -0.675 57.248 58.200 -0.462 0.000 0.931 117 S CB 0.470 63.604 63.200 -0.111 0.000 1.068 117 S HN 0.653 nan 8.310 nan 0.000 0.480 118 Y N 3.655 123.867 120.300 -0.146 0.000 2.466 118 Y HA 0.385 4.932 4.550 -0.004 0.000 0.272 118 Y C 1.242 177.161 175.900 0.032 0.000 1.169 118 Y CA 0.268 58.352 58.100 -0.026 0.000 1.285 118 Y CB 0.116 38.609 38.460 0.056 0.000 1.078 118 Y HN 0.539 nan 8.280 nan 0.000 0.523 119 L N -2.909 118.413 121.223 0.165 0.000 2.653 119 L HA 0.057 4.395 4.340 -0.003 0.000 0.230 119 L C 2.061 179.080 176.870 0.248 0.000 1.055 119 L CA 0.278 55.271 54.840 0.255 0.000 0.880 119 L CB -0.242 41.970 42.059 0.254 0.000 1.195 119 L HN -0.149 nan 8.230 nan 0.000 0.492 120 S N 0.950 116.726 115.700 0.127 0.000 2.400 120 S HA -0.176 4.292 4.470 -0.003 0.000 0.232 120 S C 1.504 176.117 174.600 0.022 0.000 1.025 120 S CA 1.771 60.012 58.200 0.069 0.000 0.993 120 S CB -0.341 62.886 63.200 0.045 0.000 0.808 120 S HN 0.591 nan 8.310 nan 0.000 0.478 121 D N 1.794 122.215 120.400 0.034 0.000 2.317 121 D HA -0.075 4.563 4.640 -0.003 0.000 0.211 121 D C 1.528 177.832 176.300 0.008 0.000 0.966 121 D CA 0.580 54.590 54.000 0.017 0.000 0.876 121 D CB -0.349 40.468 40.800 0.029 0.000 0.927 121 D HN 0.660 nan 8.370 nan 0.000 0.519 122 I N -3.255 117.337 120.570 0.036 0.000 4.018 122 I HA 0.456 4.624 4.170 -0.003 0.000 0.337 122 I C 0.876 176.864 176.117 -0.215 0.000 1.327 122 I CA -0.731 60.578 61.300 0.015 0.000 1.100 122 I CB 0.345 38.433 38.000 0.147 0.000 1.025 122 I HN -0.114 nan 8.210 nan 0.000 0.396 123 A N 1.281 123.841 122.820 -0.433 0.000 2.386 123 A HA 0.370 4.688 4.320 -0.003 0.000 0.248 123 A C 1.386 178.654 177.584 -0.527 0.000 1.082 123 A CA -0.188 51.233 52.037 -1.027 0.000 0.789 123 A CB 0.709 19.299 19.000 -0.683 0.000 1.025 123 A HN 0.118 nan 8.150 nan 0.000 0.490 124 V N 1.705 121.322 119.914 -0.494 0.000 2.332 124 V HA 0.077 4.195 4.120 -0.003 0.000 0.248 124 V C 1.477 177.491 176.094 -0.134 0.000 1.055 124 V CA 2.213 64.394 62.300 -0.199 0.000 1.038 124 V CB -1.228 30.570 31.823 -0.041 0.000 0.651 124 V HN 1.250 nan 8.190 nan 0.000 0.450 125 G N -2.038 106.677 108.800 -0.142 0.000 2.600 125 G HA2 0.559 4.517 3.960 -0.003 0.000 0.293 125 G HA3 0.559 4.517 3.960 -0.003 0.000 0.293 125 G C -2.050 172.810 174.900 -0.067 0.000 1.408 125 G CA -0.231 44.821 45.100 -0.081 0.000 0.782 125 G HN -0.003 nan 8.290 nan 0.000 0.482 126 V N 0.238 120.130 119.914 -0.036 0.000 2.760 126 V HA 0.600 4.718 4.120 -0.003 0.000 0.309 126 V C -0.682 175.406 176.094 -0.010 0.000 1.077 126 V CA -0.526 61.768 62.300 -0.009 0.000 0.910 126 V CB 1.783 33.605 31.823 -0.002 0.000 1.008 126 V HN 0.675 nan 8.190 nan 0.000 0.424 127 I N 4.417 124.988 120.570 0.002 0.000 2.436 127 I HA 0.670 4.838 4.170 -0.003 0.000 0.289 127 I C -0.345 175.782 176.117 0.016 0.000 1.010 127 I CA -0.402 60.902 61.300 0.007 0.000 1.098 127 I CB 1.760 39.779 38.000 0.031 0.000 1.266 127 I HN 0.867 nan 8.210 nan 0.000 0.434 128 C N 2.488 121.794 119.300 0.011 0.000 2.797 128 C HA 0.916 5.374 4.460 -0.003 0.000 0.306 128 C C 1.014 176.015 174.990 0.019 0.000 1.207 128 C CA 0.173 59.208 59.018 0.029 0.000 1.507 128 C CB 0.934 28.666 27.740 -0.014 0.000 2.028 128 C HN 1.186 nan 8.230 nan 0.000 0.475 129 G N 1.679 110.503 108.800 0.039 0.000 2.176 129 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.253 129 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.253 129 G C 0.128 175.062 174.900 0.057 0.000 0.979 129 G CA 0.498 45.622 45.100 0.039 0.000 0.641 129 G HN 1.126 nan 8.290 nan 0.000 0.530 130 L N 0.568 121.836 121.223 0.074 0.000 2.700 130 L HA 0.470 4.808 4.340 -0.003 0.000 0.234 130 L C 1.834 178.755 176.870 0.085 0.000 1.156 130 L CA 0.205 55.109 54.840 0.107 0.000 0.946 130 L CB -0.356 41.820 42.059 0.194 0.000 1.216 130 L HN 0.923 nan 8.230 nan 0.000 0.493 131 G N 0.970 109.813 108.800 0.072 0.000 2.575 131 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.267 131 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.267 131 G C 0.881 175.834 174.900 0.089 0.000 1.264 131 G CA 0.158 45.304 45.100 0.077 0.000 0.935 131 G HN 0.258 nan 8.290 nan 0.000 0.568 132 A N -1.320 121.557 122.820 0.095 0.000 2.024 132 A HA 0.013 4.331 4.320 -0.003 0.000 0.220 132 A C 2.010 179.621 177.584 0.045 0.000 1.164 132 A CA 2.487 54.607 52.037 0.138 0.000 0.643 132 A CB -0.527 18.491 19.000 0.029 0.000 0.806 132 A HN 0.703 nan 8.150 nan 0.000 0.451 133 D N -0.061 120.273 120.400 -0.110 0.000 2.190 133 D HA -0.119 4.519 4.640 -0.003 0.000 0.200 133 D C 2.031 177.957 176.300 -0.624 0.000 0.992 133 D CA 1.347 55.078 54.000 -0.448 0.000 0.854 133 D CB -0.660 39.881 40.800 -0.432 0.000 0.936 133 D HN 0.459 nan 8.370 nan 0.000 0.462 134 G N -0.351 108.338 108.800 -0.184 0.000 2.469 134 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.220 134 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.220 134 G C 1.398 176.227 174.900 -0.118 0.000 1.136 134 G CA 0.671 45.730 45.100 -0.068 0.000 0.759 134 G HN 0.320 nan 8.290 nan 0.000 0.562 135 Y N 0.715 120.939 120.300 -0.125 0.000 2.200 135 Y HA -0.114 4.434 4.550 -0.003 0.000 0.290 135 Y C 2.837 178.669 175.900 -0.114 0.000 1.137 135 Y CA 1.250 59.297 58.100 -0.088 0.000 1.163 135 Y CB -0.270 38.140 38.460 -0.084 0.000 0.988 135 Y HN 0.218 nan 8.280 nan 0.000 0.518 136 N N 0.528 119.186 118.700 -0.070 0.000 2.069 136 N HA -0.204 4.534 4.740 -0.003 0.000 0.191 136 N C 1.535 177.008 175.510 -0.062 0.000 1.031 136 N CA 1.800 54.763 53.050 -0.144 0.000 0.852 136 N CB -0.532 37.762 38.487 -0.321 0.000 1.018 136 N HN 0.193 nan 8.380 nan 0.000 0.423 137 F N 1.236 121.197 119.950 0.017 0.000 2.134 137 F HA 0.108 4.633 4.527 -0.003 0.000 0.299 137 F C 2.609 178.387 175.800 -0.035 0.000 1.097 137 F CA 0.745 58.737 58.000 -0.013 0.000 1.264 137 F CB -1.333 37.656 39.000 -0.018 0.000 1.001 137 F HN 0.110 nan 8.300 nan 0.000 0.479 138 A N 0.112 123.008 122.820 0.127 0.000 1.902 138 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 138 A C 2.183 179.756 177.584 -0.018 0.000 1.181 138 A CA 1.543 53.607 52.037 0.045 0.000 0.623 138 A CB -1.105 17.911 19.000 0.027 0.000 0.818 138 A HN 0.340 nan 8.150 nan 0.000 0.443 139 L N -0.076 121.151 121.223 0.007 0.000 2.046 139 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 139 L C 2.457 179.287 176.870 -0.067 0.000 1.077 139 L CA 2.269 57.091 54.840 -0.030 0.000 0.747 139 L CB -0.785 41.284 42.059 0.018 0.000 0.896 139 L HN 0.510 nan 8.230 nan 0.000 0.432 140 Q N -0.536 119.259 119.800 -0.009 0.000 2.061 140 Q HA -0.208 4.130 4.340 -0.003 0.000 0.204 140 Q C 2.268 178.222 176.000 -0.077 0.000 0.984 140 Q CA 1.772 57.570 55.803 -0.010 0.000 0.846 140 Q CB -0.454 28.323 28.738 0.064 0.000 0.902 140 Q HN 0.696 nan 8.270 nan 0.000 0.421 141 A N 1.216 123.984 122.820 -0.086 0.000 1.908 141 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 141 A C 2.319 179.712 177.584 -0.318 0.000 1.181 141 A CA 1.707 53.655 52.037 -0.148 0.000 0.627 141 A CB -0.823 18.116 19.000 -0.101 0.000 0.818 141 A HN 0.413 nan 8.150 nan 0.000 0.445 142 A N -0.579 121.934 122.820 -0.513 0.000 1.877 142 A HA -0.020 4.298 4.320 -0.003 0.000 0.216 142 A C 2.240 179.447 177.584 -0.627 0.000 1.186 142 A CA 1.860 53.282 52.037 -1.025 0.000 0.620 142 A CB -1.041 17.238 19.000 -1.203 0.000 0.822 142 A HN 0.422 nan 8.150 nan 0.000 0.443 143 V N 1.073 120.763 119.914 -0.374 0.000 2.343 143 V HA -0.274 3.844 4.120 -0.003 0.000 0.247 143 V C 2.302 178.270 176.094 -0.210 0.000 1.051 143 V CA 2.167 64.313 62.300 -0.256 0.000 1.036 143 V CB -1.085 30.696 31.823 -0.071 0.000 0.654 143 V HN 0.549 nan 8.190 nan 0.000 0.451 144 N N 0.457 119.060 118.700 -0.162 0.000 2.104 144 N HA -0.159 4.579 4.740 -0.003 0.000 0.190 144 N C 1.952 177.385 175.510 -0.128 0.000 1.024 144 N CA 1.483 54.468 53.050 -0.108 0.000 0.853 144 N CB -0.370 38.067 38.487 -0.083 0.000 1.008 144 N HN 0.504 nan 8.380 nan 0.000 0.424 145 R N 0.317 120.704 120.500 -0.188 0.000 2.092 145 R HA 0.088 4.426 4.340 -0.003 0.000 0.231 145 R C 2.203 178.406 176.300 -0.162 0.000 1.119 145 R CA 0.632 56.646 56.100 -0.143 0.000 0.970 145 R CB -0.330 29.897 30.300 -0.122 0.000 0.864 145 R HN 0.215 nan 8.270 nan 0.000 0.440 146 L N 0.170 121.196 121.223 -0.328 0.000 2.141 146 L HA -0.091 4.247 4.340 -0.003 0.000 0.209 146 L C 2.108 178.816 176.870 -0.269 0.000 1.094 146 L CA 0.968 55.512 54.840 -0.494 0.000 0.763 146 L CB -0.201 41.103 42.059 -1.259 0.000 0.908 146 L HN 0.104 nan 8.230 nan 0.000 0.437 147 S N -0.526 115.093 115.700 -0.136 0.000 2.481 147 S HA -0.083 4.385 4.470 -0.003 0.000 0.231 147 S C 1.834 176.475 174.600 0.068 0.000 0.996 147 S CA 0.754 59.016 58.200 0.102 0.000 0.942 147 S CB 0.024 63.285 63.200 0.103 0.000 0.768 147 S HN 0.365 nan 8.310 nan 0.000 0.520 148 K N 1.679 122.087 120.400 0.014 0.000 1.984 148 K HA -0.014 4.304 4.320 -0.003 0.000 0.209 148 K C 1.468 178.091 176.600 0.038 0.000 1.046 148 K CA 1.204 57.502 56.287 0.019 0.000 0.934 148 K CB -0.229 32.271 32.500 -0.000 0.000 0.717 148 K HN 0.421 nan 8.250 nan 0.000 0.438 149 S N 0.000 115.723 115.700 0.039 0.000 2.498 149 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 149 S CA 0.000 58.233 58.200 0.055 0.000 1.107 149 S CB 0.000 63.227 63.200 0.045 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517