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 1vch_1_E DATA FIRST_RESID 2 DATA SEQUENCE ETYPITVGGV TRHVPLIEPL PGRRIPLVEF XXXPEFTRAA AEALRPLVPK DATA SEQUENCE EAEILFTTET SPIPLTHVLA EXXXXPYVVA RRRRRPYMED PIIQEXXXXX DATA SEQUENCE XXXGEVLWLD RRFAEKLXXQ RVVLVSDVVA SXXTMRAMXK MVLRAGGHVX DATA SEQUENCE XRLAVFRQGT PGLAVDTVAE LPVL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.624 176.600 0.040 0.000 1.382 2 E CA 0.000 56.411 56.400 0.018 0.000 0.976 2 E CB 0.000 29.706 29.700 0.010 0.000 0.812 3 T N 0.614 115.201 114.554 0.056 0.000 2.952 3 T HA 0.589 4.939 4.350 0.000 0.000 0.286 3 T C -1.404 173.415 174.700 0.197 0.000 1.024 3 T CA -0.435 61.729 62.100 0.107 0.000 1.029 3 T CB 1.253 70.176 68.868 0.092 0.000 1.094 3 T HN 0.290 nan 8.240 nan 0.000 0.515 4 Y N 1.495 121.839 120.300 0.074 0.000 2.442 4 Y HA 0.427 4.977 4.550 0.000 0.000 0.330 4 Y C -2.965 172.942 175.900 0.011 0.000 1.100 4 Y CA -2.278 55.856 58.100 0.056 0.000 1.034 4 Y CB 1.707 40.167 38.460 0.001 0.000 1.285 4 Y HN 0.407 nan 8.280 nan 0.000 0.440 5 P HA 0.456 nan 4.420 nan 0.000 0.271 5 P C -0.848 176.311 177.300 -0.235 0.000 1.218 5 P CA 0.359 63.175 63.100 -0.474 0.000 0.780 5 P CB 0.709 32.112 31.700 -0.496 0.000 0.901 6 I N 0.085 120.573 120.570 -0.137 0.000 2.569 6 I HA 0.753 4.923 4.170 0.000 0.000 0.290 6 I C 0.009 176.226 176.117 0.166 0.000 1.088 6 I CA -0.658 60.675 61.300 0.054 0.000 1.047 6 I CB 1.648 39.663 38.000 0.024 0.000 1.237 6 I HN 0.464 nan 8.210 nan 0.000 0.421 7 T N 1.944 116.678 114.554 0.300 0.000 2.916 7 T HA 0.934 5.284 4.350 0.000 0.000 0.305 7 T C -0.756 174.144 174.700 0.334 0.000 1.119 7 T CA -0.171 62.119 62.100 0.316 0.000 1.008 7 T CB 1.022 69.981 68.868 0.151 0.000 1.129 7 T HN 2.425 nan 8.240 nan 0.000 0.480 8 V N -1.315 118.749 119.914 0.251 0.000 2.969 8 V HA 0.829 4.949 4.120 0.000 0.000 0.304 8 V C 1.108 177.211 176.094 0.016 0.000 1.192 8 V CA -0.198 62.134 62.300 0.054 0.000 0.962 8 V CB 0.795 32.546 31.823 -0.120 0.000 1.045 8 V HN 1.875 nan 8.190 nan 0.000 0.428 9 G N 1.765 110.550 108.800 -0.026 0.000 2.494 9 G HA2 -0.006 3.954 3.960 0.000 0.000 0.252 9 G HA3 -0.006 3.954 3.960 0.000 0.000 0.252 9 G C 1.607 176.515 174.900 0.013 0.000 1.025 9 G CA 1.639 46.725 45.100 -0.024 0.000 0.638 9 G HN 2.806 nan 8.290 nan 0.000 0.544 10 G N -2.646 106.184 108.800 0.050 0.000 2.902 10 G HA2 0.248 4.208 3.960 0.000 0.000 0.215 10 G HA3 0.248 4.208 3.960 0.000 0.000 0.215 10 G C 0.019 174.973 174.900 0.090 0.000 0.976 10 G CA 0.397 45.531 45.100 0.057 0.000 0.794 10 G HN 1.448 nan 8.290 nan 0.000 0.557 11 V N 2.332 122.337 119.914 0.153 0.000 2.432 11 V HA 0.645 4.765 4.120 0.000 0.000 0.275 11 V C 0.412 176.661 176.094 0.258 0.000 1.043 11 V CA -0.030 62.405 62.300 0.225 0.000 0.925 11 V CB 1.316 33.371 31.823 0.386 0.000 0.985 11 V HN 0.215 nan 8.190 nan 0.000 0.466 12 T N 5.863 120.470 114.554 0.088 0.000 2.859 12 T HA 0.637 4.987 4.350 0.000 0.000 0.281 12 T C -0.284 174.289 174.700 -0.210 0.000 1.005 12 T CA -0.720 61.360 62.100 -0.034 0.000 1.025 12 T CB 1.163 69.977 68.868 -0.091 0.000 0.977 12 T HN 0.473 nan 8.240 nan 0.000 0.458 13 R N 1.420 121.715 120.500 -0.341 0.000 2.574 13 R HA 0.276 4.616 4.340 0.000 0.000 0.288 13 R C -1.180 174.867 176.300 -0.422 0.000 1.004 13 R CA -0.753 55.085 56.100 -0.436 0.000 0.895 13 R CB 1.268 31.137 30.300 -0.718 0.000 1.191 13 R HN 0.738 nan 8.270 nan 0.000 0.444 14 H N 0.944 119.931 119.070 -0.139 0.000 2.969 14 H HA 0.225 4.781 4.556 0.000 0.000 0.269 14 H C -0.012 175.268 175.328 -0.080 0.000 1.223 14 H CA -0.075 55.917 56.048 -0.094 0.000 1.400 14 H CB 0.622 30.339 29.762 -0.076 0.000 1.500 14 H HN 0.063 nan 8.280 nan 0.000 0.486 15 V N 6.470 126.377 119.914 -0.011 0.000 2.488 15 V HA 0.134 4.254 4.120 0.000 0.000 0.277 15 V C -1.893 174.215 176.094 0.024 0.000 1.046 15 V CA -1.905 60.384 62.300 -0.018 0.000 0.986 15 V CB 1.050 32.849 31.823 -0.040 0.000 0.989 15 V HN 0.628 nan 8.190 nan 0.000 0.475 16 P HA 0.138 nan 4.420 nan 0.000 0.266 16 P C -0.494 176.801 177.300 -0.007 0.000 1.195 16 P CA 0.032 63.133 63.100 0.000 0.000 0.768 16 P CB 0.466 32.156 31.700 -0.016 0.000 0.838 17 L N 4.320 125.543 121.223 -0.000 0.000 2.292 17 L HA 0.464 4.804 4.340 0.000 0.000 0.284 17 L C 0.632 177.479 176.870 -0.038 0.000 1.065 17 L CA -0.531 54.293 54.840 -0.027 0.000 0.806 17 L CB 0.332 42.380 42.059 -0.018 0.000 1.175 17 L HN 0.335 nan 8.230 nan 0.000 0.431 18 I N -0.275 120.262 120.570 -0.055 0.000 2.863 18 I HA 0.542 4.712 4.170 0.000 0.000 0.311 18 I C -0.453 175.634 176.117 -0.049 0.000 1.026 18 I CA -0.673 60.599 61.300 -0.046 0.000 1.077 18 I CB 2.020 39.991 38.000 -0.048 0.000 1.262 18 I HN 0.563 nan 8.210 nan 0.000 0.461 19 E N 3.846 124.023 120.200 -0.038 0.000 3.037 19 E HA 0.341 4.691 4.350 0.000 0.000 0.220 19 E C -1.925 174.657 176.600 -0.029 0.000 1.142 19 E CA -1.814 54.565 56.400 -0.036 0.000 0.888 19 E CB 0.812 30.495 29.700 -0.029 0.000 1.329 19 E HN 0.573 nan 8.360 nan 0.000 0.409 20 P HA -0.124 nan 4.420 nan 0.000 0.218 20 P C 0.068 177.356 177.300 -0.019 0.000 1.148 20 P CA 0.911 63.997 63.100 -0.024 0.000 0.822 20 P CB 0.594 32.278 31.700 -0.027 0.000 0.784 21 L N -0.583 120.628 121.223 -0.021 0.000 2.388 21 L HA 0.481 4.821 4.340 0.000 0.000 0.264 21 L C -2.690 174.170 176.870 -0.018 0.000 0.998 21 L CA -3.009 51.821 54.840 -0.016 0.000 0.817 21 L CB 2.128 44.178 42.059 -0.016 0.000 1.338 21 L HN -0.349 nan 8.230 nan 0.000 0.414 22 P HA 0.118 nan 4.420 nan 0.000 0.267 22 P C 0.770 178.061 177.300 -0.016 0.000 1.205 22 P CA 0.514 63.605 63.100 -0.014 0.000 0.765 22 P CB 0.771 32.465 31.700 -0.010 0.000 0.828 23 G N 2.629 111.419 108.800 -0.018 0.000 2.184 23 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 23 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 23 G C 0.117 175.002 174.900 -0.025 0.000 0.975 23 G CA -0.289 44.800 45.100 -0.019 0.000 0.642 23 G HN 0.607 nan 8.290 nan 0.000 0.536 24 R N 0.213 120.695 120.500 -0.029 0.000 2.422 24 R HA 0.506 4.846 4.340 0.000 0.000 0.307 24 R C -0.061 176.210 176.300 -0.050 0.000 1.004 24 R CA -0.675 55.403 56.100 -0.038 0.000 0.882 24 R CB 1.161 31.442 30.300 -0.032 0.000 1.164 24 R HN 0.221 nan 8.270 nan 0.000 0.489 25 R N 3.238 123.698 120.500 -0.066 0.000 2.460 25 R HA 0.570 4.910 4.340 0.000 0.000 0.303 25 R C 0.017 176.241 176.300 -0.125 0.000 0.968 25 R CA -0.601 55.448 56.100 -0.085 0.000 0.889 25 R CB 1.574 31.824 30.300 -0.083 0.000 1.123 25 R HN 0.545 nan 8.270 nan 0.000 0.455 26 I N -1.274 119.218 120.570 -0.129 0.000 3.042 26 I HA 0.673 4.843 4.170 0.000 0.000 0.310 26 I C -2.745 173.263 176.117 -0.181 0.000 1.117 26 I CA -3.425 57.776 61.300 -0.165 0.000 1.003 26 I CB 2.636 40.564 38.000 -0.120 0.000 1.228 26 I HN 0.302 nan 8.210 nan 0.000 0.443 27 P HA 0.245 nan 4.420 nan 0.000 0.280 27 P C -0.902 176.297 177.300 -0.169 0.000 1.244 27 P CA -0.280 62.716 63.100 -0.173 0.000 0.784 27 P CB 0.817 32.419 31.700 -0.164 0.000 0.913 28 L N 5.444 126.589 121.223 -0.131 0.000 2.288 28 L HA 0.217 4.557 4.340 0.000 0.000 0.283 28 L C -0.762 176.005 176.870 -0.172 0.000 1.072 28 L CA -0.328 54.431 54.840 -0.136 0.000 0.862 28 L CB 0.069 42.072 42.059 -0.093 0.000 1.245 28 L HN 0.041 nan 8.230 nan 0.000 0.432 29 V N 5.668 125.436 119.914 -0.242 0.000 2.415 29 V HA 0.228 4.348 4.120 0.000 0.000 0.267 29 V C 0.206 176.099 176.094 -0.334 0.000 1.042 29 V CA -0.256 61.872 62.300 -0.288 0.000 1.000 29 V CB 0.195 31.788 31.823 -0.384 0.000 1.015 29 V HN 0.851 nan 8.190 nan 0.000 0.478 30 E N 4.873 124.904 120.200 -0.281 0.000 2.256 30 E HA 0.670 5.020 4.350 0.000 0.000 0.268 30 E C -1.389 175.133 176.600 -0.131 0.000 0.877 30 E CA -0.751 55.496 56.400 -0.256 0.000 0.757 30 E CB 1.672 31.310 29.700 -0.104 0.000 1.183 30 E HN 0.280 nan 8.360 nan 0.000 0.418 36 E N -0.927 119.309 120.200 0.059 0.000 2.065 36 E HA -0.206 4.144 4.350 0.000 0.000 0.201 36 E C 1.577 178.253 176.600 0.126 0.000 1.016 36 E CA 1.916 58.363 56.400 0.079 0.000 0.818 36 E CB -0.174 29.586 29.700 0.099 0.000 0.749 36 E HN 0.570 nan 8.360 nan 0.000 0.453 37 F N 1.062 121.021 119.950 0.015 0.000 2.259 37 F HA -0.060 4.467 4.527 0.000 0.000 0.298 37 F C 2.286 178.044 175.800 -0.071 0.000 1.088 37 F CA 1.720 59.751 58.000 0.051 0.000 1.358 37 F CB -0.389 38.712 39.000 0.169 0.000 1.040 37 F HN 0.017 nan 8.300 nan 0.000 0.505 38 T N -0.225 114.214 114.554 -0.191 0.000 2.851 38 T HA -0.101 4.249 4.350 0.000 0.000 0.262 38 T C 2.122 176.585 174.700 -0.395 0.000 1.043 38 T CA 1.147 62.916 62.100 -0.552 0.000 1.140 38 T CB -0.234 68.401 68.868 -0.388 0.000 0.872 38 T HN 0.170 nan 8.240 nan 0.000 0.446 39 R N 1.076 121.451 120.500 -0.209 0.000 2.081 39 R HA -0.007 4.333 4.340 0.000 0.000 0.235 39 R C 2.659 178.859 176.300 -0.166 0.000 1.131 39 R CA 1.315 57.323 56.100 -0.153 0.000 0.960 39 R CB -0.503 29.750 30.300 -0.079 0.000 0.856 39 R HN 0.359 nan 8.270 nan 0.000 0.436 40 A N 0.837 123.564 122.820 -0.155 0.000 1.873 40 A HA -0.217 4.103 4.320 0.000 0.000 0.218 40 A C 2.375 179.820 177.584 -0.231 0.000 1.193 40 A CA 2.070 54.019 52.037 -0.147 0.000 0.629 40 A CB -1.025 17.917 19.000 -0.097 0.000 0.826 40 A HN 0.557 nan 8.150 nan 0.000 0.447 41 A N -0.333 122.263 122.820 -0.373 0.000 1.877 41 A HA 0.147 4.467 4.320 0.000 0.000 0.216 41 A C 2.554 179.959 177.584 -0.298 0.000 1.186 41 A CA 2.394 54.191 52.037 -0.400 0.000 0.620 41 A CB -1.268 17.373 19.000 -0.598 0.000 0.822 41 A HN 1.245 nan 8.150 nan 0.000 0.443 42 A N 0.328 122.973 122.820 -0.293 0.000 1.863 42 A HA -0.317 4.003 4.320 0.000 0.000 0.218 42 A C 1.849 179.339 177.584 -0.157 0.000 1.233 42 A CA 2.138 54.047 52.037 -0.212 0.000 0.655 42 A CB -1.031 17.861 19.000 -0.179 0.000 0.839 42 A HN 0.666 nan 8.150 nan 0.000 0.454 43 E N -0.361 119.757 120.200 -0.136 0.000 2.160 43 E HA -0.116 4.234 4.350 0.000 0.000 0.195 43 E C 2.203 178.741 176.600 -0.103 0.000 0.991 43 E CA 0.979 57.319 56.400 -0.102 0.000 0.810 43 E CB -0.342 29.308 29.700 -0.083 0.000 0.742 43 E HN 0.660 nan 8.360 nan 0.000 0.466 44 A N 1.193 123.934 122.820 -0.132 0.000 1.872 44 A HA -0.100 4.220 4.320 0.000 0.000 0.214 44 A C 2.196 179.708 177.584 -0.120 0.000 1.187 44 A CA 0.847 52.807 52.037 -0.129 0.000 0.614 44 A CB -0.512 18.386 19.000 -0.170 0.000 0.826 44 A HN 0.122 nan 8.150 nan 0.000 0.442 45 L N -1.195 119.947 121.223 -0.135 0.000 2.056 45 L HA -0.174 4.166 4.340 0.000 0.000 0.207 45 L C 2.715 179.534 176.870 -0.084 0.000 1.078 45 L CA 1.456 56.228 54.840 -0.113 0.000 0.749 45 L CB -0.490 41.494 42.059 -0.125 0.000 0.901 45 L HN 0.442 nan 8.230 nan 0.000 0.433 46 R N 0.498 120.949 120.500 -0.081 0.000 2.179 46 R HA -0.233 4.107 4.340 0.000 0.000 0.238 46 R C -0.613 175.659 176.300 -0.048 0.000 1.119 46 R CA 2.555 58.618 56.100 -0.062 0.000 0.915 46 R CB -1.457 28.807 30.300 -0.059 0.000 0.870 46 R HN 0.187 nan 8.270 nan 0.000 0.432 47 P HA -0.145 nan 4.420 nan 0.000 0.229 47 P C 0.368 177.649 177.300 -0.032 0.000 1.147 47 P CA 1.232 64.311 63.100 -0.035 0.000 0.766 47 P CB -0.049 31.630 31.700 -0.035 0.000 0.775 48 L N -2.718 118.483 121.223 -0.036 0.000 2.416 48 L HA 0.043 4.383 4.340 0.000 0.000 0.216 48 L C 0.642 177.498 176.870 -0.023 0.000 1.098 48 L CA 0.045 54.867 54.840 -0.030 0.000 0.840 48 L CB -0.243 41.794 42.059 -0.037 0.000 0.981 48 L HN -0.297 nan 8.230 nan 0.000 0.462 49 V N 2.449 122.348 119.914 -0.025 0.000 2.425 49 V HA 0.030 4.150 4.120 0.000 0.000 0.276 49 V C -1.832 174.255 176.094 -0.012 0.000 1.017 49 V CA -0.775 61.515 62.300 -0.018 0.000 1.062 49 V CB -0.002 31.807 31.823 -0.022 0.000 0.997 49 V HN 0.072 nan 8.190 nan 0.000 0.476 50 P HA 0.063 nan 4.420 nan 0.000 0.237 50 P C 0.161 177.459 177.300 -0.004 0.000 1.701 50 P CA -0.356 62.741 63.100 -0.005 0.000 0.955 50 P CB -0.328 31.372 31.700 -0.001 0.000 1.937 51 K N 1.687 122.083 120.400 -0.007 0.000 1.938 51 K HA -0.046 4.274 4.320 0.000 0.000 0.213 51 K C 1.276 177.874 176.600 -0.002 0.000 1.110 51 K CA 1.338 57.622 56.287 -0.005 0.000 1.453 51 K CB -1.391 31.104 32.500 -0.009 0.000 0.862 51 K HN 0.413 nan 8.250 nan 0.000 0.328 52 E N -0.404 119.797 120.200 0.001 0.000 2.662 52 E HA 0.295 4.645 4.350 0.000 0.000 0.187 52 E C 0.111 176.717 176.600 0.009 0.000 0.924 52 E CA 0.194 56.596 56.400 0.004 0.000 1.330 52 E CB -0.058 29.643 29.700 0.002 0.000 1.136 52 E HN 0.497 nan 8.360 nan 0.000 0.569 53 A N 0.511 123.336 122.820 0.008 0.000 2.511 53 A HA 0.510 4.830 4.320 0.000 0.000 0.242 53 A C 0.781 178.374 177.584 0.016 0.000 1.069 53 A CA 0.831 52.876 52.037 0.014 0.000 0.763 53 A CB 0.255 19.261 19.000 0.009 0.000 1.001 53 A HN 0.396 nan 8.150 nan 0.000 0.498 54 E N 1.182 121.396 120.200 0.023 0.000 2.399 54 E HA 0.342 4.692 4.350 0.000 0.000 0.206 54 E C -0.262 176.357 176.600 0.032 0.000 0.812 54 E CA 0.183 56.598 56.400 0.024 0.000 1.138 54 E CB 0.757 30.471 29.700 0.024 0.000 1.140 54 E HN 0.665 nan 8.360 nan 0.000 0.536 55 I N 1.387 121.982 120.570 0.043 0.000 2.644 55 I HA 0.248 4.418 4.170 0.000 0.000 0.291 55 I C -1.689 174.481 176.117 0.088 0.000 1.180 55 I CA -0.757 60.580 61.300 0.063 0.000 1.040 55 I CB 1.551 39.586 38.000 0.058 0.000 1.255 55 I HN -0.082 nan 8.210 nan 0.000 0.422 56 L N 6.636 127.924 121.223 0.109 0.000 2.350 56 L HA 0.387 4.727 4.340 0.000 0.000 0.275 56 L C -1.058 175.929 176.870 0.195 0.000 1.099 56 L CA -0.439 54.472 54.840 0.117 0.000 0.808 56 L CB 1.230 43.315 42.059 0.043 0.000 1.149 56 L HN 0.500 nan 8.230 nan 0.000 0.442 57 F N 2.566 122.522 119.950 0.010 0.000 2.434 57 F HA 0.465 4.992 4.527 0.000 0.000 0.355 57 F C -0.065 175.740 175.800 0.008 0.000 1.115 57 F CA -0.160 57.842 58.000 0.002 0.000 1.010 57 F CB 1.441 40.439 39.000 -0.003 0.000 1.234 57 F HN 0.354 nan 8.300 nan 0.000 0.439 58 T N 3.491 117.758 114.554 -0.478 0.000 2.907 58 T HA 0.651 5.001 4.350 0.000 0.000 0.290 58 T C -0.788 173.646 174.700 -0.444 0.000 1.066 58 T CA -0.258 61.612 62.100 -0.383 0.000 1.012 58 T CB 1.739 70.511 68.868 -0.159 0.000 1.184 58 T HN 0.532 nan 8.240 nan 0.000 0.522 59 T N 1.845 116.250 114.554 -0.248 0.000 2.912 59 T HA 0.412 4.762 4.350 0.000 0.000 0.288 59 T C -0.641 174.032 174.700 -0.045 0.000 1.030 59 T CA -0.575 61.432 62.100 -0.154 0.000 1.020 59 T CB 1.522 70.326 68.868 -0.106 0.000 1.056 59 T HN 0.715 nan 8.240 nan 0.000 0.480 60 E N 0.935 121.131 120.200 -0.007 0.000 2.452 60 E HA 0.069 4.419 4.350 0.000 0.000 0.261 60 E C 0.047 176.664 176.600 0.028 0.000 0.987 60 E CA 0.311 56.727 56.400 0.028 0.000 0.926 60 E CB 0.526 30.253 29.700 0.045 0.000 0.934 60 E HN 0.622 nan 8.360 nan 0.000 0.452 61 T N 1.951 116.525 114.554 0.034 0.000 3.138 61 T HA -0.023 4.327 4.350 0.000 0.000 0.245 61 T C 1.756 176.496 174.700 0.067 0.000 0.982 61 T CA 0.388 62.517 62.100 0.048 0.000 1.134 61 T CB -0.058 68.836 68.868 0.044 0.000 1.032 61 T HN 0.372 nan 8.240 nan 0.000 0.442 62 S N 2.592 118.329 115.700 0.062 0.000 2.407 62 S HA -0.095 4.375 4.470 0.000 0.000 0.235 62 S C -0.939 173.779 174.600 0.196 0.000 1.036 62 S CA 1.506 59.767 58.200 0.101 0.000 1.013 62 S CB -1.161 62.041 63.200 0.002 0.000 0.820 62 S HN 0.414 nan 8.310 nan 0.000 0.476 63 P HA 0.107 nan 4.420 nan 0.000 0.237 63 P C 0.986 178.326 177.300 0.067 0.000 1.178 63 P CA 0.545 63.724 63.100 0.132 0.000 0.766 63 P CB -0.086 31.646 31.700 0.053 0.000 0.876 64 I N 1.109 121.720 120.570 0.069 0.000 2.133 64 I HA -0.108 4.062 4.170 0.000 0.000 0.238 64 I C -0.364 175.753 176.117 -0.000 0.000 1.074 64 I CA 1.542 62.865 61.300 0.038 0.000 1.342 64 I CB -2.021 36.041 38.000 0.103 0.000 1.053 64 I HN 0.024 nan 8.210 nan 0.000 0.404 65 P HA -0.251 nan 4.420 nan 0.000 0.214 65 P C 1.943 179.179 177.300 -0.107 0.000 1.169 65 P CA 1.659 64.762 63.100 0.005 0.000 0.908 65 P CB -0.217 31.531 31.700 0.080 0.000 0.791 66 L N -0.303 120.829 121.223 -0.152 0.000 2.021 66 L HA -0.173 4.167 4.340 0.000 0.000 0.215 66 L C 2.303 179.039 176.870 -0.224 0.000 1.074 66 L CA 2.514 57.180 54.840 -0.291 0.000 0.760 66 L CB -1.810 40.147 42.059 -0.169 0.000 0.889 66 L HN -0.035 nan 8.230 nan 0.000 0.433 67 T N -1.696 112.732 114.554 -0.211 0.000 2.857 67 T HA -0.179 4.171 4.350 0.000 0.000 0.266 67 T C 1.838 176.219 174.700 -0.531 0.000 1.048 67 T CA 1.237 63.139 62.100 -0.331 0.000 1.139 67 T CB -0.439 68.215 68.868 -0.356 0.000 0.874 67 T HN 0.500 nan 8.240 nan 0.000 0.455 68 H N 0.610 119.309 119.070 -0.617 0.000 2.456 68 H HA 0.041 4.597 4.556 0.000 0.000 0.296 68 H C 2.291 177.449 175.328 -0.283 0.000 1.079 68 H CA 0.977 56.672 56.048 -0.587 0.000 1.322 68 H CB -0.375 29.208 29.762 -0.298 0.000 1.388 68 H HN 0.182 nan 8.280 nan 0.000 0.538 69 V N 0.644 120.512 119.914 -0.076 0.000 2.323 69 V HA -0.175 3.945 4.120 0.000 0.000 0.244 69 V C 3.207 179.234 176.094 -0.111 0.000 1.041 69 V CA 1.632 63.898 62.300 -0.057 0.000 1.025 69 V CB -0.964 30.791 31.823 -0.113 0.000 0.656 69 V HN 0.404 nan 8.190 nan 0.000 0.451 70 L N -0.178 120.948 121.223 -0.162 0.000 1.961 70 L HA 0.057 4.397 4.340 0.000 0.000 0.210 70 L C 2.838 179.626 176.870 -0.136 0.000 1.072 70 L CA 2.994 57.750 54.840 -0.140 0.000 0.749 70 L CB -2.217 39.755 42.059 -0.146 0.000 0.889 70 L HN 0.523 nan 8.230 nan 0.000 0.432 71 A N -0.740 121.958 122.820 -0.203 0.000 1.929 71 A HA -0.283 4.037 4.320 0.000 0.000 0.221 71 A C 1.713 179.232 177.584 -0.109 0.000 1.211 71 A CA 1.961 53.900 52.037 -0.164 0.000 0.657 71 A CB -0.744 18.093 19.000 -0.273 0.000 0.827 71 A HN 0.860 nan 8.150 nan 0.000 0.462 78 Y N -1.163 119.090 120.300 -0.078 0.000 2.609 78 Y HA 0.697 5.247 4.550 0.000 0.000 0.336 78 Y C -1.295 174.472 175.900 -0.222 0.000 1.129 78 Y CA -1.183 56.849 58.100 -0.114 0.000 1.040 78 Y CB 1.007 39.384 38.460 -0.139 0.000 1.310 78 Y HN 0.449 nan 8.280 nan 0.000 0.460 79 V N 0.138 119.907 119.914 -0.240 0.000 2.914 79 V HA 0.933 5.054 4.120 0.000 0.000 0.314 79 V C -1.576 174.187 176.094 -0.552 0.000 1.084 79 V CA -1.113 60.727 62.300 -0.767 0.000 0.963 79 V CB 1.478 33.047 31.823 -0.422 0.000 1.025 79 V HN 0.846 nan 8.190 nan 0.000 0.432 80 V N 3.414 122.843 119.914 -0.809 0.000 2.443 80 V HA 0.813 4.934 4.120 0.000 0.000 0.293 80 V C 0.680 176.707 176.094 -0.111 0.000 1.021 80 V CA 0.021 62.132 62.300 -0.316 0.000 0.848 80 V CB 1.194 32.961 31.823 -0.094 0.000 0.998 80 V HN 1.429 nan 8.190 nan 0.000 0.424 81 A N 6.440 129.194 122.820 -0.110 0.000 2.332 81 A HA 0.780 5.100 4.320 0.000 0.000 0.258 81 A C 0.213 177.862 177.584 0.109 0.000 1.087 81 A CA -0.391 51.689 52.037 0.072 0.000 0.802 81 A CB 0.544 19.575 19.000 0.052 0.000 1.042 81 A HN 0.746 nan 8.150 nan 0.000 0.489 82 R N 0.116 120.741 120.500 0.209 0.000 2.828 82 R HA 0.461 4.802 4.340 0.000 0.000 0.264 82 R C -0.021 176.424 176.300 0.241 0.000 1.022 82 R CA -0.735 55.470 56.100 0.176 0.000 1.021 82 R CB 1.235 31.612 30.300 0.128 0.000 1.163 82 R HN 0.807 nan 8.270 nan 0.000 0.494 83 R N 0.169 120.753 120.500 0.139 0.000 2.393 83 R HA 0.249 4.589 4.340 0.000 0.000 0.244 83 R C 0.322 176.677 176.300 0.092 0.000 0.920 83 R CA 0.190 56.392 56.100 0.170 0.000 1.076 83 R CB 0.606 30.961 30.300 0.091 0.000 1.119 83 R HN 0.278 nan 8.270 nan 0.000 0.524 84 R N 0.444 120.843 120.500 -0.169 0.000 2.692 84 R HA 0.201 4.541 4.340 0.000 0.000 0.269 84 R C -1.157 174.495 176.300 -1.080 0.000 1.030 84 R CA -0.963 54.830 56.100 -0.512 0.000 0.882 84 R CB 1.994 32.136 30.300 -0.265 0.000 1.250 84 R HN 0.087 nan 8.270 nan 0.000 0.465 85 R N 1.976 121.604 120.500 -1.453 0.000 2.537 85 R HA 0.201 4.541 4.340 0.000 0.000 0.280 85 R C -0.294 175.648 176.300 -0.597 0.000 1.058 85 R CA -0.278 55.011 56.100 -1.352 0.000 1.057 85 R CB 0.896 30.537 30.300 -1.098 0.000 0.973 85 R HN 0.371 nan 8.270 nan 0.000 0.438 86 R N 3.804 124.084 120.500 -0.367 0.000 2.428 86 R HA 0.319 4.659 4.340 0.000 0.000 0.294 86 R C -2.306 173.867 176.300 -0.211 0.000 1.000 86 R CA -2.070 53.902 56.100 -0.213 0.000 0.960 86 R CB 1.077 31.320 30.300 -0.095 0.000 1.076 86 R HN 0.498 nan 8.270 nan 0.000 0.475 87 P HA -0.077 nan 4.420 nan 0.000 0.264 87 P C -1.135 175.962 177.300 -0.339 0.000 1.179 87 P CA 0.523 63.335 63.100 -0.481 0.000 0.763 87 P CB 0.056 31.369 31.700 -0.646 0.000 0.806 88 Y N -2.237 118.039 120.300 -0.039 0.000 4.177 88 Y HA -0.227 4.324 4.550 0.000 0.000 0.227 88 Y C 0.615 176.502 175.900 -0.022 0.000 1.154 88 Y CA 0.118 58.201 58.100 -0.027 0.000 1.887 88 Y CB -2.684 35.758 38.460 -0.029 0.000 1.594 88 Y HN 0.391 nan 8.280 nan 0.000 0.668 89 M N 1.694 121.332 119.600 0.064 0.000 2.146 89 M HA 0.198 4.678 4.480 0.000 0.000 0.352 89 M C 0.250 176.598 176.300 0.079 0.000 1.343 89 M CA 0.399 55.736 55.300 0.063 0.000 1.115 89 M CB 0.485 33.114 32.600 0.049 0.000 1.657 89 M HN 0.177 nan 8.290 nan 0.000 0.471 90 E N 3.067 123.306 120.200 0.064 0.000 2.227 90 E HA 0.056 4.406 4.350 0.000 0.000 0.282 90 E C -0.657 175.984 176.600 0.067 0.000 1.015 90 E CA -0.500 55.935 56.400 0.058 0.000 0.823 90 E CB 0.759 30.479 29.700 0.033 0.000 1.081 90 E HN 0.631 nan 8.360 nan 0.000 0.396 91 D N 3.594 124.036 120.400 0.070 0.000 7.440 91 D HA -0.139 4.501 4.640 0.000 0.000 0.167 91 D C -2.265 174.084 176.300 0.081 0.000 1.214 91 D CA 0.205 54.248 54.000 0.071 0.000 0.876 91 D CB 0.177 41.004 40.800 0.044 0.000 1.561 91 D HN 0.085 nan 8.370 nan 0.000 0.883 92 P HA 0.311 nan 4.420 nan 0.000 0.287 92 P C -0.098 177.251 177.300 0.082 0.000 1.279 92 P CA -0.763 62.426 63.100 0.147 0.000 0.867 92 P CB 0.898 32.765 31.700 0.279 0.000 1.127 93 I N 2.390 123.003 120.570 0.072 0.000 2.452 93 I HA 0.202 4.372 4.170 0.000 0.000 0.287 93 I C 0.531 176.608 176.117 -0.067 0.000 1.079 93 I CA -0.190 61.113 61.300 0.006 0.000 1.387 93 I CB -0.005 38.011 38.000 0.026 0.000 1.404 93 I HN 0.087 nan 8.210 nan 0.000 0.522 94 I N 6.520 126.978 120.570 -0.187 0.000 2.362 94 I HA 0.424 4.594 4.170 0.000 0.000 0.289 94 I C -0.351 175.592 176.117 -0.291 0.000 0.994 94 I CA -0.569 60.477 61.300 -0.423 0.000 1.158 94 I CB 1.570 39.184 38.000 -0.642 0.000 1.315 94 I HN 0.536 nan 8.210 nan 0.000 0.451 95 Q N 5.042 124.683 119.800 -0.266 0.000 2.315 95 Q HA 0.406 4.746 4.340 0.000 0.000 0.273 95 Q C -1.201 174.724 176.000 -0.126 0.000 1.053 95 Q CA -0.512 55.203 55.803 -0.148 0.000 0.817 95 Q CB 2.339 31.037 28.738 -0.067 0.000 1.326 95 Q HN 0.604 nan 8.270 nan 0.000 0.423 106 E N 1.181 121.413 120.200 0.055 0.000 2.166 106 E HA 0.315 4.665 4.350 0.000 0.000 0.279 106 E C -0.266 176.379 176.600 0.076 0.000 1.095 106 E CA -0.047 56.392 56.400 0.065 0.000 0.888 106 E CB 2.295 32.023 29.700 0.047 0.000 1.041 106 E HN 0.193 nan 8.360 nan 0.000 0.414 107 V N 4.798 124.791 119.914 0.133 0.000 2.483 107 V HA 0.219 4.339 4.120 0.000 0.000 0.297 107 V C -0.366 175.852 176.094 0.208 0.000 1.027 107 V CA -1.096 61.281 62.300 0.129 0.000 0.855 107 V CB 1.262 33.231 31.823 0.244 0.000 0.995 107 V HN 0.413 nan 8.190 nan 0.000 0.424 108 L N 1.652 122.911 121.223 0.061 0.000 2.307 108 L HA 0.778 5.118 4.340 0.000 0.000 0.282 108 L C -1.298 175.603 176.870 0.053 0.000 1.051 108 L CA -0.753 54.175 54.840 0.146 0.000 0.804 108 L CB 0.616 42.737 42.059 0.103 0.000 1.197 108 L HN 0.561 nan 8.230 nan 0.000 0.431 109 W N 4.571 125.914 121.300 0.071 0.000 2.463 109 W HA 0.640 5.300 4.660 0.000 0.000 0.316 109 W C -1.009 175.580 176.519 0.117 0.000 1.004 109 W CA -0.562 56.831 57.345 0.080 0.000 1.309 109 W CB 1.588 31.084 29.460 0.061 0.000 1.288 109 W HN 0.459 nan 8.180 nan 0.000 0.423 110 L N 3.526 124.927 121.223 0.296 0.000 2.289 110 L HA 0.439 4.779 4.340 0.000 0.000 0.285 110 L C 0.109 177.151 176.870 0.288 0.000 1.049 110 L CA -0.118 54.907 54.840 0.309 0.000 0.804 110 L CB 0.752 42.978 42.059 0.278 0.000 1.195 110 L HN 0.342 nan 8.230 nan 0.000 0.428 111 D N 2.030 122.631 120.400 0.335 0.000 2.382 111 D HA 0.080 4.720 4.640 0.000 0.000 0.245 111 D C 1.163 177.539 176.300 0.128 0.000 1.120 111 D CA -0.091 54.007 54.000 0.162 0.000 0.890 111 D CB 1.073 41.828 40.800 -0.076 0.000 1.201 111 D HN 0.517 nan 8.370 nan 0.000 0.433 112 R N 3.026 123.564 120.500 0.064 0.000 2.094 112 R HA -0.127 4.214 4.340 0.000 0.000 0.239 112 R C 1.810 178.132 176.300 0.037 0.000 1.137 112 R CA 1.721 57.851 56.100 0.050 0.000 0.943 112 R CB -0.240 30.076 30.300 0.027 0.000 0.850 112 R HN 0.486 nan 8.270 nan 0.000 0.433 113 R N -0.838 119.642 120.500 -0.032 0.000 2.127 113 R HA -0.142 4.198 4.340 0.000 0.000 0.238 113 R C 2.106 178.432 176.300 0.043 0.000 1.134 113 R CA 1.539 57.606 56.100 -0.055 0.000 0.975 113 R CB -0.428 29.770 30.300 -0.170 0.000 0.865 113 R HN 0.257 nan 8.270 nan 0.000 0.447 114 F N 0.158 120.126 119.950 0.031 0.000 2.163 114 F HA 0.024 4.551 4.527 0.000 0.000 0.297 114 F C 2.388 178.216 175.800 0.048 0.000 1.094 114 F CA 0.674 58.696 58.000 0.037 0.000 1.290 114 F CB -0.886 38.151 39.000 0.062 0.000 1.017 114 F HN -0.011 nan 8.300 nan 0.000 0.483 115 A N -0.054 122.914 122.820 0.247 0.000 2.216 115 A HA -0.128 4.192 4.320 0.000 0.000 0.214 115 A C 2.056 179.682 177.584 0.071 0.000 1.160 115 A CA 1.351 53.467 52.037 0.133 0.000 0.725 115 A CB -0.903 18.159 19.000 0.103 0.000 0.784 115 A HN 0.574 nan 8.150 nan 0.000 0.472 116 E N -0.133 120.114 120.200 0.078 0.000 2.251 116 E HA -0.023 4.327 4.350 0.000 0.000 0.194 116 E C 1.148 177.775 176.600 0.044 0.000 0.964 116 E CA 0.245 56.670 56.400 0.042 0.000 0.868 116 E CB -0.255 29.465 29.700 0.033 0.000 0.828 116 E HN 0.422 nan 8.360 nan 0.000 0.481 117 K N 0.927 121.374 120.400 0.078 0.000 2.515 117 K HA 0.074 4.394 4.320 0.000 0.000 0.196 117 K C 0.993 177.620 176.600 0.046 0.000 1.038 117 K CA 0.427 56.757 56.287 0.071 0.000 0.967 117 K CB 0.072 32.640 32.500 0.115 0.000 0.780 117 K HN 0.265 nan 8.250 nan 0.000 0.483 122 R N 0.702 121.230 120.500 0.047 0.000 2.210 122 R HA 0.522 4.862 4.340 0.000 0.000 0.338 122 R C -0.119 176.200 176.300 0.032 0.000 1.062 122 R CA -0.258 55.874 56.100 0.053 0.000 0.902 122 R CB 0.526 30.852 30.300 0.043 0.000 1.050 122 R HN 0.182 nan 8.270 nan 0.000 0.461 123 V N 3.592 123.519 119.914 0.021 0.000 2.581 123 V HA 0.397 4.517 4.120 0.000 0.000 0.303 123 V C 0.005 176.126 176.094 0.045 0.000 1.041 123 V CA -0.940 61.374 62.300 0.024 0.000 0.907 123 V CB 2.129 33.930 31.823 -0.037 0.000 0.994 123 V HN 0.379 nan 8.190 nan 0.000 0.442 124 V N 5.111 125.073 119.914 0.080 0.000 2.448 124 V HA 0.433 4.553 4.120 0.000 0.000 0.295 124 V C -0.105 176.075 176.094 0.143 0.000 1.025 124 V CA -0.519 61.830 62.300 0.082 0.000 0.859 124 V CB 1.657 33.508 31.823 0.047 0.000 0.988 124 V HN 0.636 nan 8.190 nan 0.000 0.431 125 L N 5.374 126.693 121.223 0.160 0.000 2.349 125 L HA 0.617 4.957 4.340 0.000 0.000 0.275 125 L C -0.509 176.416 176.870 0.091 0.000 1.115 125 L CA -0.475 54.494 54.840 0.214 0.000 0.820 125 L CB 1.222 43.426 42.059 0.242 0.000 1.135 125 L HN 0.314 nan 8.230 nan 0.000 0.445 126 V N 2.026 121.964 119.914 0.040 0.000 2.577 126 V HA 0.475 4.595 4.120 0.000 0.000 0.303 126 V C -0.212 175.878 176.094 -0.006 0.000 1.042 126 V CA -0.311 61.989 62.300 0.001 0.000 0.872 126 V CB 1.952 33.753 31.823 -0.036 0.000 0.998 126 V HN 0.876 nan 8.190 nan 0.000 0.423 127 S N 2.015 117.728 115.700 0.022 0.000 2.632 127 S HA 0.461 4.931 4.470 0.000 0.000 0.289 127 S C 0.375 175.027 174.600 0.087 0.000 1.115 127 S CA -0.426 57.797 58.200 0.039 0.000 0.889 127 S CB 2.092 65.317 63.200 0.041 0.000 1.116 127 S HN 0.818 nan 8.310 nan 0.000 0.486 128 D N 0.756 121.218 120.400 0.104 0.000 2.081 128 D HA 0.069 4.709 4.640 0.000 0.000 0.194 128 D C 0.321 176.727 176.300 0.178 0.000 0.986 128 D CA 1.615 55.706 54.000 0.153 0.000 0.837 128 D CB 0.065 40.902 40.800 0.062 0.000 0.985 128 D HN 0.307 nan 8.370 nan 0.000 0.448 129 V N -0.620 119.366 119.914 0.120 0.000 3.102 129 V HA 0.536 4.656 4.120 0.000 0.000 0.312 129 V C -0.594 175.549 176.094 0.082 0.000 1.135 129 V CA -0.903 61.477 62.300 0.133 0.000 1.022 129 V CB 2.633 34.510 31.823 0.091 0.000 1.056 129 V HN -0.145 nan 8.190 nan 0.000 0.436 130 V N 0.989 120.951 119.914 0.079 0.000 2.638 130 V HA 0.812 4.932 4.120 0.000 0.000 0.306 130 V C 0.362 176.483 176.094 0.046 0.000 1.052 130 V CA 0.572 62.905 62.300 0.055 0.000 0.885 130 V CB 1.340 33.194 31.823 0.052 0.000 0.999 130 V HN 1.096 nan 8.190 nan 0.000 0.424 131 A N 3.397 126.237 122.820 0.033 0.000 1.976 131 A HA 0.505 4.825 4.320 0.000 0.000 0.199 131 A C 1.138 178.735 177.584 0.021 0.000 2.152 131 A CA 0.733 52.784 52.037 0.023 0.000 1.086 131 A CB -0.225 18.784 19.000 0.014 0.000 1.181 131 A HN 0.880 nan 8.150 nan 0.000 0.642 136 M N 1.422 121.065 119.600 0.072 0.000 2.288 136 M HA 0.193 4.673 4.480 0.000 0.000 0.266 136 M C 2.105 178.459 176.300 0.090 0.000 1.072 136 M CA 1.345 56.700 55.300 0.093 0.000 1.132 136 M CB -0.850 31.793 32.600 0.071 0.000 1.386 136 M HN 0.223 nan 8.290 nan 0.000 0.432 137 R N 0.219 120.757 120.500 0.062 0.000 2.057 137 R HA 0.021 4.361 4.340 0.000 0.000 0.229 137 R C 2.368 178.696 176.300 0.048 0.000 1.136 137 R CA 1.420 57.547 56.100 0.045 0.000 0.952 137 R CB -0.611 29.708 30.300 0.031 0.000 0.848 137 R HN 0.336 nan 8.270 nan 0.000 0.430 138 A N 1.502 124.355 122.820 0.055 0.000 1.940 138 A HA -0.108 4.212 4.320 0.000 0.000 0.219 138 A C 1.437 179.077 177.584 0.093 0.000 1.176 138 A CA 1.051 53.120 52.037 0.054 0.000 0.631 138 A CB -0.348 18.682 19.000 0.051 0.000 0.814 138 A HN 0.161 nan 8.150 nan 0.000 0.446 142 M N 1.411 120.959 119.600 -0.087 0.000 2.562 142 M HA -0.020 4.460 4.480 0.000 0.000 0.257 142 M C 1.654 177.837 176.300 -0.197 0.000 1.099 142 M CA 0.989 56.236 55.300 -0.089 0.000 1.099 142 M CB 0.088 32.702 32.600 0.024 0.000 1.427 142 M HN -0.050 nan 8.290 nan 0.000 0.489 143 V N 0.140 119.870 119.914 -0.306 0.000 2.374 143 V HA -0.070 4.050 4.120 0.000 0.000 0.241 143 V C 1.620 177.570 176.094 -0.239 0.000 1.034 143 V CA 0.970 63.066 62.300 -0.341 0.000 1.037 143 V CB -0.265 31.311 31.823 -0.413 0.000 0.682 143 V HN 0.407 nan 8.190 nan 0.000 0.463 144 L N 1.072 122.185 121.223 -0.183 0.000 2.873 144 L HA 0.242 4.582 4.340 0.000 0.000 0.252 144 L C 1.643 178.451 176.870 -0.102 0.000 1.266 144 L CA 0.634 55.392 54.840 -0.138 0.000 1.111 144 L CB -0.530 41.489 42.059 -0.067 0.000 1.440 144 L HN 0.292 nan 8.230 nan 0.000 0.427 145 R N -0.683 119.750 120.500 -0.111 0.000 2.517 145 R HA 0.145 4.485 4.340 0.000 0.000 0.228 145 R C 1.291 177.547 176.300 -0.074 0.000 0.950 145 R CA 0.688 56.743 56.100 -0.075 0.000 1.314 145 R CB 0.151 30.415 30.300 -0.059 0.000 1.739 145 R HN 0.203 nan 8.270 nan 0.000 0.481 146 A N 0.501 123.262 122.820 -0.097 0.000 2.275 146 A HA 0.370 4.690 4.320 0.000 0.000 0.212 146 A C 1.089 178.613 177.584 -0.101 0.000 1.201 146 A CA 0.638 52.628 52.037 -0.079 0.000 0.843 146 A CB 0.142 19.095 19.000 -0.080 0.000 0.873 146 A HN 0.529 nan 8.150 nan 0.000 0.492 147 G N -1.528 107.188 108.800 -0.139 0.000 2.182 147 G HA2 0.096 4.056 3.960 0.000 0.000 0.248 147 G HA3 0.096 4.056 3.960 0.000 0.000 0.248 147 G C 0.512 175.254 174.900 -0.263 0.000 1.042 147 G CA 0.422 45.424 45.100 -0.165 0.000 0.775 147 G HN 1.440 nan 8.290 nan 0.000 0.501 148 G N -1.624 106.948 108.800 -0.381 0.000 3.015 148 G HA2 0.813 4.773 3.960 0.000 0.000 0.281 148 G HA3 0.813 4.773 3.960 0.000 0.000 0.281 148 G C -1.114 173.337 174.900 -0.749 0.000 1.386 148 G CA -0.812 44.019 45.100 -0.449 0.000 0.959 148 G HN 0.550 nan 8.290 nan 0.000 0.522 149 H N -2.397 116.634 119.070 -0.065 0.000 2.961 149 H HA 0.591 5.147 4.556 0.000 0.000 0.371 149 H C -0.405 174.885 175.328 -0.063 0.000 1.190 149 H CA -0.743 55.268 56.048 -0.062 0.000 1.138 149 H CB 2.414 32.153 29.762 -0.039 0.000 1.816 149 H HN 0.415 nan 8.280 nan 0.000 0.551 154 L N 2.432 123.666 121.223 0.018 0.000 2.294 154 L HA 0.787 5.127 4.340 0.000 0.000 0.283 154 L C 0.026 176.894 176.870 -0.003 0.000 1.015 154 L CA -0.852 53.986 54.840 -0.004 0.000 0.831 154 L CB 1.741 43.787 42.059 -0.022 0.000 1.217 154 L HN 0.646 nan 8.230 nan 0.000 0.420 155 A N 3.121 125.938 122.820 -0.004 0.000 2.331 155 A HA 0.591 4.911 4.320 0.000 0.000 0.320 155 A C 0.779 178.342 177.584 -0.035 0.000 1.138 155 A CA -0.527 51.517 52.037 0.012 0.000 0.790 155 A CB 1.656 20.680 19.000 0.040 0.000 1.206 155 A HN 0.468 nan 8.150 nan 0.000 0.470 156 V N 1.511 121.396 119.914 -0.048 0.000 2.237 156 V HA -0.101 4.019 4.120 0.000 0.000 0.245 156 V C 0.516 176.363 176.094 -0.413 0.000 1.046 156 V CA 1.703 63.840 62.300 -0.272 0.000 1.007 156 V CB -0.927 30.738 31.823 -0.263 0.000 0.638 156 V HN 0.696 nan 8.190 nan 0.000 0.445 157 F N 0.273 120.248 119.950 0.041 0.000 2.556 157 F HA 0.732 5.260 4.527 0.000 0.000 0.327 157 F C 0.199 176.011 175.800 0.021 0.000 1.059 157 F CA -1.168 56.851 58.000 0.032 0.000 0.953 157 F CB 1.171 40.194 39.000 0.037 0.000 1.227 157 F HN 0.002 nan 8.300 nan 0.000 0.478 158 R N 1.859 122.490 120.500 0.219 0.000 2.538 158 R HA 0.370 4.710 4.340 0.000 0.000 0.292 158 R C -1.649 174.710 176.300 0.098 0.000 1.008 158 R CA -0.797 55.376 56.100 0.121 0.000 0.896 158 R CB 1.645 31.990 30.300 0.076 0.000 1.187 158 R HN 0.910 nan 8.270 nan 0.000 0.440 159 Q N 2.429 122.265 119.800 0.060 0.000 2.271 159 Q HA 0.529 4.870 4.340 0.000 0.000 0.258 159 Q C 0.126 176.138 176.000 0.020 0.000 0.936 159 Q CA -0.023 55.797 55.803 0.028 0.000 0.909 159 Q CB 1.640 30.377 28.738 -0.002 0.000 1.253 159 Q HN 0.949 nan 8.270 nan 0.000 0.440 160 G N 2.356 111.165 108.800 0.015 0.000 2.552 160 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 160 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 160 G C -0.681 174.231 174.900 0.019 0.000 1.234 160 G CA -0.038 45.069 45.100 0.012 0.000 0.944 160 G HN 0.789 nan 8.290 nan 0.000 0.568 161 T N 3.040 117.604 114.554 0.016 0.000 2.809 161 T HA 0.609 4.959 4.350 0.000 0.000 0.284 161 T C -2.281 172.429 174.700 0.017 0.000 0.992 161 T CA -0.353 61.758 62.100 0.018 0.000 0.957 161 T CB 1.788 70.665 68.868 0.014 0.000 0.942 161 T HN 0.570 nan 8.240 nan 0.000 0.439 162 P HA 0.210 nan 4.420 nan 0.000 0.268 162 P C 1.059 178.370 177.300 0.018 0.000 1.205 162 P CA -0.196 62.916 63.100 0.021 0.000 0.771 162 P CB 0.481 32.196 31.700 0.025 0.000 0.858 163 G N 1.641 110.452 108.800 0.017 0.000 2.776 163 G HA2 0.242 4.202 3.960 0.000 0.000 0.209 163 G HA3 0.242 4.202 3.960 0.000 0.000 0.209 163 G C -0.123 174.786 174.900 0.016 0.000 1.145 163 G CA 0.273 45.382 45.100 0.015 0.000 0.791 163 G HN 0.460 nan 8.290 nan 0.000 0.530 164 L N -4.113 117.121 121.223 0.018 0.000 2.582 164 L HA 0.815 5.156 4.340 0.000 0.000 0.257 164 L C -0.228 176.653 176.870 0.019 0.000 0.974 164 L CA -2.505 52.346 54.840 0.018 0.000 0.851 164 L CB 0.865 42.937 42.059 0.021 0.000 1.424 164 L HN -0.035 nan 8.230 nan 0.000 0.412 165 A N 1.313 124.143 122.820 0.016 0.000 2.537 165 A HA 0.582 4.903 4.320 0.000 0.000 0.260 165 A C -0.118 177.477 177.584 0.018 0.000 1.082 165 A CA 0.304 52.350 52.037 0.015 0.000 0.765 165 A CB -0.559 18.447 19.000 0.011 0.000 1.019 165 A HN 0.917 nan 8.150 nan 0.000 0.507 166 V N 3.895 123.819 119.914 0.017 0.000 2.851 166 V HA 0.271 4.391 4.120 0.000 0.000 0.307 166 V C -1.218 174.883 176.094 0.012 0.000 1.129 166 V CA -1.020 61.291 62.300 0.019 0.000 0.932 166 V CB 2.367 34.206 31.823 0.026 0.000 1.024 166 V HN 0.864 nan 8.190 nan 0.000 0.426 167 D N 3.086 123.489 120.400 0.005 0.000 2.317 167 D HA 0.495 5.135 4.640 0.000 0.000 0.234 167 D C 0.274 176.565 176.300 -0.015 0.000 1.112 167 D CA 0.043 54.040 54.000 -0.005 0.000 0.840 167 D CB 1.778 42.572 40.800 -0.010 0.000 1.078 167 D HN 0.733 nan 8.370 nan 0.000 0.486 168 T N -2.065 112.478 114.554 -0.018 0.000 2.945 168 T HA 0.447 4.797 4.350 0.000 0.000 0.286 168 T C 1.397 176.058 174.700 -0.065 0.000 1.025 168 T CA -0.870 61.207 62.100 -0.038 0.000 1.039 168 T CB 1.603 70.465 68.868 -0.010 0.000 1.068 168 T HN 0.075 nan 8.240 nan 0.000 0.497 169 V N -0.561 119.279 119.914 -0.123 0.000 2.326 169 V HA 0.536 4.656 4.120 0.000 0.000 0.238 169 V C 1.216 177.240 176.094 -0.117 0.000 1.038 169 V CA 0.759 62.979 62.300 -0.134 0.000 1.032 169 V CB -1.449 30.256 31.823 -0.196 0.000 0.675 169 V HN 1.164 nan 8.190 nan 0.000 0.467 170 A N 0.280 122.990 122.820 -0.183 0.000 2.452 170 A HA 0.816 5.136 4.320 0.000 0.000 0.285 170 A C -0.345 177.280 177.584 0.069 0.000 1.209 170 A CA -0.288 51.715 52.037 -0.058 0.000 0.940 170 A CB 1.368 20.328 19.000 -0.066 0.000 1.440 170 A HN 0.701 nan 8.150 nan 0.000 0.480 171 E N -0.791 119.530 120.200 0.201 0.000 2.331 171 E HA 0.591 4.941 4.350 0.000 0.000 0.275 171 E C -1.879 174.871 176.600 0.250 0.000 0.895 171 E CA -0.532 55.998 56.400 0.216 0.000 0.753 171 E CB 1.437 31.206 29.700 0.115 0.000 1.216 171 E HN 0.532 nan 8.360 nan 0.000 0.434 172 L N 4.926 126.259 121.223 0.183 0.000 2.307 172 L HA 0.564 4.904 4.340 0.000 0.000 0.282 172 L C -1.990 174.885 176.870 0.009 0.000 1.051 172 L CA -1.908 52.969 54.840 0.061 0.000 0.804 172 L CB 1.352 43.394 42.059 -0.029 0.000 1.197 172 L HN 0.511 nan 8.230 nan 0.000 0.431 173 P HA 0.197 nan 4.420 nan 0.000 0.286 173 P C -0.988 176.233 177.300 -0.133 0.000 1.261 173 P CA -0.439 62.620 63.100 -0.069 0.000 0.821 173 P CB 1.949 33.610 31.700 -0.064 0.000 1.013 174 V N 4.130 123.990 119.914 -0.091 0.000 2.348 174 V HA 0.252 4.372 4.120 0.000 0.000 0.270 174 V C 0.769 176.803 176.094 -0.101 0.000 1.037 174 V CA -0.245 61.998 62.300 -0.094 0.000 0.872 174 V CB 0.287 32.078 31.823 -0.054 0.000 1.002 174 V HN 0.405 nan 8.190 nan 0.000 0.464 175 L N 0.000 121.140 121.223 -0.138 0.000 2.949 175 L HA 0.000 4.340 4.340 0.000 0.000 0.249 175 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 175 L CB 0.000 41.947 42.059 -0.186 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502