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 2voi_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMAESELMHI HSLAEHYLQY VLQVPAFESA PSQACRVLQR VAFSVQKEVE DATA SEQUENCE KNLKSYLDDF HVESIDTARI IFNQVMEKEF EDGIINWGRI VTIFAFGGVL DATA SEQUENCE LKKLKQEQIA LDVSAYKQVS SFVAEFIMNN TGEWIRQNGG WEDGFIKKFE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.624 174.600 0.040 0.000 1.055 0 S CA 0.000 58.218 58.200 0.030 0.000 1.107 0 S CB 0.000 63.214 63.200 0.024 0.000 0.593 1 M N 2.280 121.904 119.600 0.040 0.000 2.117 1 M HA 0.071 4.547 4.480 -0.007 0.000 0.262 1 M C 1.864 178.205 176.300 0.067 0.000 1.065 1 M CA 2.317 57.648 55.300 0.052 0.000 1.114 1 M CB -0.543 32.083 32.600 0.044 0.000 1.361 1 M HN 0.522 nan 8.290 nan 0.000 0.408 2 A N 0.291 123.144 122.820 0.055 0.000 1.930 2 A HA -0.158 4.157 4.320 -0.007 0.000 0.217 2 A C 1.828 179.453 177.584 0.068 0.000 1.175 2 A CA 1.754 53.828 52.037 0.061 0.000 0.627 2 A CB -0.693 18.331 19.000 0.041 0.000 0.815 2 A HN 0.707 nan 8.150 nan 0.000 0.443 3 E N 0.385 120.619 120.200 0.056 0.000 2.031 3 E HA -0.166 4.180 4.350 -0.007 0.000 0.193 3 E C 2.434 179.081 176.600 0.077 0.000 0.994 3 E CA 1.642 58.076 56.400 0.055 0.000 0.800 3 E CB -0.246 29.478 29.700 0.041 0.000 0.752 3 E HN 0.783 nan 8.360 nan 0.000 0.447 4 S N 1.038 116.786 115.700 0.080 0.000 2.382 4 S HA -0.253 4.213 4.470 -0.007 0.000 0.228 4 S C 2.032 176.725 174.600 0.154 0.000 1.027 4 S CA 1.490 59.749 58.200 0.098 0.000 0.991 4 S CB -0.296 62.950 63.200 0.076 0.000 0.823 4 S HN 0.290 nan 8.310 nan 0.000 0.469 5 E N 0.849 121.149 120.200 0.166 0.000 2.077 5 E HA -0.155 4.191 4.350 -0.007 0.000 0.193 5 E C 2.035 178.780 176.600 0.242 0.000 0.989 5 E CA 1.119 57.663 56.400 0.241 0.000 0.800 5 E CB -0.252 29.573 29.700 0.208 0.000 0.746 5 E HN 0.456 nan 8.360 nan 0.000 0.452 6 L N 0.644 121.966 121.223 0.166 0.000 2.046 6 L HA -0.148 4.188 4.340 -0.007 0.000 0.208 6 L C 2.228 179.192 176.870 0.157 0.000 1.077 6 L CA 1.809 56.732 54.840 0.137 0.000 0.747 6 L CB -0.372 41.733 42.059 0.078 0.000 0.896 6 L HN 0.269 nan 8.230 nan 0.000 0.432 7 M N -1.852 117.842 119.600 0.157 0.000 2.175 7 M HA -0.191 4.284 4.480 -0.007 0.000 0.264 7 M C 2.296 178.726 176.300 0.217 0.000 1.063 7 M CA 1.511 56.917 55.300 0.177 0.000 1.119 7 M CB -0.653 32.028 32.600 0.135 0.000 1.377 7 M HN 0.377 nan 8.290 nan 0.000 0.415 8 H N 0.867 119.994 119.070 0.095 0.000 2.357 8 H HA -0.011 4.540 4.556 -0.009 0.000 0.301 8 H C 1.733 177.038 175.328 -0.039 0.000 1.082 8 H CA 1.701 57.770 56.048 0.036 0.000 1.342 8 H CB -0.213 29.592 29.762 0.071 0.000 1.389 8 H HN 0.270 nan 8.280 nan 0.000 0.511 9 I N -0.382 120.203 120.570 0.025 0.000 2.208 9 I HA -0.333 3.833 4.170 -0.007 0.000 0.245 9 I C 2.622 178.778 176.117 0.066 0.000 1.097 9 I CA 1.707 63.004 61.300 -0.005 0.000 1.363 9 I CB -0.523 37.592 38.000 0.193 0.000 1.051 9 I HN 0.452 nan 8.210 nan 0.000 0.413 10 H N 0.674 119.748 119.070 0.006 0.000 2.352 10 H HA -0.192 4.360 4.556 -0.007 0.000 0.299 10 H C 2.480 177.789 175.328 -0.031 0.000 1.097 10 H CA 1.850 57.892 56.048 -0.010 0.000 1.311 10 H CB 0.256 30.011 29.762 -0.011 0.000 1.377 10 H HN 0.414 nan 8.280 nan 0.000 0.504 11 S N 0.452 116.091 115.700 -0.101 0.000 2.368 11 S HA -0.115 4.351 4.470 -0.007 0.000 0.224 11 S C 2.370 176.919 174.600 -0.084 0.000 1.029 11 S CA 0.934 59.034 58.200 -0.167 0.000 0.988 11 S CB -0.750 62.484 63.200 0.058 0.000 0.838 11 S HN 0.377 nan 8.310 nan 0.000 0.462 12 L N 1.539 122.690 121.223 -0.120 0.000 2.012 12 L HA -0.090 4.246 4.340 -0.007 0.000 0.210 12 L C 3.248 180.134 176.870 0.026 0.000 1.073 12 L CA 1.402 56.133 54.840 -0.182 0.000 0.748 12 L CB -0.889 40.805 42.059 -0.608 0.000 0.891 12 L HN 0.489 nan 8.230 nan 0.000 0.431 13 A N -0.341 122.612 122.820 0.221 0.000 1.902 13 A HA -0.223 4.093 4.320 -0.007 0.000 0.217 13 A C 2.158 179.841 177.584 0.165 0.000 1.181 13 A CA 1.681 53.934 52.037 0.360 0.000 0.623 13 A CB -0.451 18.691 19.000 0.236 0.000 0.818 13 A HN 0.452 nan 8.150 nan 0.000 0.443 14 E N -0.975 119.187 120.200 -0.063 0.000 2.051 14 E HA -0.229 4.116 4.350 -0.007 0.000 0.192 14 E C 1.877 178.467 176.600 -0.016 0.000 0.991 14 E CA 1.628 57.977 56.400 -0.085 0.000 0.799 14 E CB -0.308 29.168 29.700 -0.373 0.000 0.748 14 E HN 0.858 nan 8.360 nan 0.000 0.449 15 H N -1.329 117.767 119.070 0.043 0.000 2.387 15 H HA -0.151 4.402 4.556 -0.006 0.000 0.299 15 H C 1.836 177.197 175.328 0.056 0.000 1.090 15 H CA 1.500 57.560 56.048 0.020 0.000 1.332 15 H CB -0.092 29.651 29.762 -0.031 0.000 1.386 15 H HN 0.196 nan 8.280 nan 0.000 0.516 16 Y N 1.248 121.604 120.300 0.092 0.000 2.181 16 Y HA -0.173 4.372 4.550 -0.008 0.000 0.288 16 Y C 1.914 177.925 175.900 0.185 0.000 1.146 16 Y CA 1.232 59.392 58.100 0.098 0.000 1.164 16 Y CB -0.358 38.136 38.460 0.057 0.000 0.982 16 Y HN 0.088 nan 8.280 nan 0.000 0.515 17 L N -0.276 120.966 121.223 0.031 0.000 2.156 17 L HA -0.192 4.143 4.340 -0.007 0.000 0.208 17 L C 2.427 179.193 176.870 -0.174 0.000 1.095 17 L CA 1.191 55.994 54.840 -0.061 0.000 0.770 17 L CB -0.553 41.584 42.059 0.130 0.000 0.914 17 L HN 0.260 nan 8.230 nan 0.000 0.439 18 Q N -0.922 118.766 119.800 -0.187 0.000 2.079 18 Q HA -0.237 4.099 4.340 -0.007 0.000 0.200 18 Q C 2.125 178.016 176.000 -0.181 0.000 0.974 18 Q CA 1.714 57.329 55.803 -0.314 0.000 0.840 18 Q CB -0.249 28.346 28.738 -0.239 0.000 0.898 18 Q HN 0.440 nan 8.270 nan 0.000 0.430 19 Y N 0.855 121.019 120.300 -0.227 0.000 2.114 19 Y HA -0.277 4.270 4.550 -0.004 0.000 0.282 19 Y C 2.019 177.743 175.900 -0.295 0.000 1.165 19 Y CA 1.382 59.338 58.100 -0.240 0.000 1.148 19 Y CB -0.327 37.997 38.460 -0.226 0.000 0.972 19 Y HN -0.150 nan 8.280 nan 0.000 0.504 20 V N 0.577 120.258 119.914 -0.389 0.000 2.490 20 V HA -0.285 3.830 4.120 -0.007 0.000 0.250 20 V C 2.111 178.039 176.094 -0.277 0.000 1.061 20 V CA 1.904 63.981 62.300 -0.372 0.000 1.064 20 V CB -0.575 31.068 31.823 -0.299 0.000 0.670 20 V HN 0.439 nan 8.190 nan 0.000 0.461 21 L N 0.204 121.275 121.223 -0.254 0.000 2.611 21 L HA 0.137 4.472 4.340 -0.007 0.000 0.229 21 L C 0.534 177.277 176.870 -0.210 0.000 1.137 21 L CA -0.019 54.697 54.840 -0.206 0.000 0.901 21 L CB -0.166 41.768 42.059 -0.208 0.000 1.098 21 L HN 0.365 nan 8.230 nan 0.000 0.456 22 Q N -0.295 119.347 119.800 -0.263 0.000 2.452 22 Q HA -0.156 4.179 4.340 -0.007 0.000 0.318 22 Q C -0.703 175.207 176.000 -0.151 0.000 1.386 22 Q CA 0.513 56.181 55.803 -0.225 0.000 0.872 22 Q CB -2.368 26.254 28.738 -0.195 0.000 1.151 22 Q HN 0.225 nan 8.270 nan 0.000 0.417 23 V N 0.022 119.843 119.914 -0.155 0.000 2.555 23 V HA 0.439 4.554 4.120 -0.007 0.000 0.302 23 V C -1.742 174.323 176.094 -0.049 0.000 1.038 23 V CA -1.964 60.259 62.300 -0.128 0.000 0.887 23 V CB 1.755 33.438 31.823 -0.233 0.000 0.991 23 V HN 0.107 nan 8.190 nan 0.000 0.434 24 P HA -0.084 nan 4.420 nan 0.000 0.262 24 P C 0.453 177.848 177.300 0.157 0.000 1.151 24 P CA 0.871 64.083 63.100 0.186 0.000 0.757 24 P CB 0.507 32.303 31.700 0.160 0.000 0.754 25 A N 3.417 126.339 122.820 0.171 0.000 1.843 25 A HA 0.075 4.390 4.320 -0.007 0.000 0.213 25 A C 1.289 179.008 177.584 0.225 0.000 1.239 25 A CA 1.098 53.221 52.037 0.144 0.000 0.606 25 A CB -1.108 17.921 19.000 0.048 0.000 0.903 25 A HN 0.541 nan 8.150 nan 0.000 0.455 26 F N -1.597 118.354 119.950 0.002 0.000 2.841 26 F HA -0.359 4.165 4.527 -0.006 0.000 0.384 26 F C 1.978 177.781 175.800 0.006 0.000 0.622 26 F CA 2.132 60.132 58.000 0.001 0.000 1.044 26 F CB -1.225 37.775 39.000 -0.001 0.000 1.571 26 F HN 0.446 nan 8.300 nan 0.000 0.296 27 E N -0.142 120.146 120.200 0.147 0.000 2.057 27 E HA 0.418 4.764 4.350 -0.007 0.000 0.191 27 E C 1.081 177.702 176.600 0.035 0.000 0.959 27 E CA 1.028 57.486 56.400 0.097 0.000 0.828 27 E CB -0.261 29.500 29.700 0.100 0.000 0.800 27 E HN 0.607 nan 8.360 nan 0.000 0.460 28 S N -1.883 113.823 115.700 0.010 0.000 2.651 28 S HA 0.756 5.222 4.470 -0.007 0.000 0.279 28 S C -0.073 174.488 174.600 -0.064 0.000 1.148 28 S CA -0.328 57.855 58.200 -0.028 0.000 0.837 28 S CB 1.439 64.626 63.200 -0.022 0.000 1.138 28 S HN 1.160 nan 8.310 nan 0.000 0.478 29 A N 1.524 124.300 122.820 -0.073 0.000 2.425 29 A HA 0.652 4.968 4.320 -0.007 0.000 0.249 29 A C -2.362 175.153 177.584 -0.115 0.000 1.084 29 A CA -1.159 50.825 52.037 -0.088 0.000 0.781 29 A CB -1.246 17.710 19.000 -0.073 0.000 1.019 29 A HN 0.691 nan 8.150 nan 0.000 0.490 30 P HA 0.089 nan 4.420 nan 0.000 0.265 30 P C 0.399 177.624 177.300 -0.124 0.000 1.187 30 P CA 0.183 63.171 63.100 -0.186 0.000 0.766 30 P CB 0.418 32.017 31.700 -0.167 0.000 0.820 31 S N 1.516 117.144 115.700 -0.119 0.000 2.606 31 S HA -0.013 4.453 4.470 -0.007 0.000 0.257 31 S C 1.347 175.927 174.600 -0.033 0.000 1.327 31 S CA -0.248 57.921 58.200 -0.051 0.000 0.984 31 S CB 0.439 63.632 63.200 -0.012 0.000 0.941 31 S HN 0.609 nan 8.310 nan 0.000 0.576 32 Q N 0.698 120.501 119.800 0.005 0.000 2.084 32 Q HA -0.135 4.201 4.340 -0.007 0.000 0.202 32 Q C 2.260 178.293 176.000 0.056 0.000 0.978 32 Q CA 1.613 57.428 55.803 0.020 0.000 0.844 32 Q CB -0.804 27.954 28.738 0.033 0.000 0.898 32 Q HN 0.931 nan 8.270 nan 0.000 0.426 33 A N 0.033 122.915 122.820 0.103 0.000 1.902 33 A HA -0.204 4.112 4.320 -0.007 0.000 0.217 33 A C 2.356 179.970 177.584 0.049 0.000 1.181 33 A CA 1.414 53.562 52.037 0.186 0.000 0.623 33 A CB -1.087 18.034 19.000 0.201 0.000 0.818 33 A HN 0.648 nan 8.150 nan 0.000 0.443 34 C N -0.917 118.343 119.300 -0.067 0.000 2.413 34 C HA -0.126 4.330 4.460 -0.007 0.000 0.276 34 C C 2.920 177.838 174.990 -0.120 0.000 1.236 34 C CA 1.273 60.205 59.018 -0.142 0.000 1.735 34 C CB -1.294 26.333 27.740 -0.188 0.000 2.031 34 C HN 0.596 nan 8.230 nan 0.000 0.474 35 R N 0.047 120.496 120.500 -0.086 0.000 2.075 35 R HA -0.082 4.254 4.340 -0.007 0.000 0.232 35 R C 2.083 178.344 176.300 -0.065 0.000 1.126 35 R CA 1.299 57.339 56.100 -0.100 0.000 0.963 35 R CB -0.539 29.717 30.300 -0.073 0.000 0.858 35 R HN 0.424 nan 8.270 nan 0.000 0.435 36 V N 1.586 121.508 119.914 0.013 0.000 2.295 36 V HA -0.235 3.881 4.120 -0.007 0.000 0.246 36 V C 2.255 178.391 176.094 0.069 0.000 1.049 36 V CA 1.481 63.798 62.300 0.029 0.000 1.024 36 V CB -0.497 31.343 31.823 0.030 0.000 0.648 36 V HN 0.218 nan 8.190 nan 0.000 0.447 37 L N 0.009 121.335 121.223 0.172 0.000 2.012 37 L HA -0.223 4.113 4.340 -0.007 0.000 0.210 37 L C 2.486 179.277 176.870 -0.132 0.000 1.073 37 L CA 1.990 56.836 54.840 0.009 0.000 0.748 37 L CB -0.802 41.039 42.059 -0.363 0.000 0.891 37 L HN 0.341 nan 8.230 nan 0.000 0.431 38 Q N -0.918 118.801 119.800 -0.135 0.000 2.061 38 Q HA -0.271 4.064 4.340 -0.007 0.000 0.204 38 Q C 2.404 178.366 176.000 -0.063 0.000 0.984 38 Q CA 2.104 57.800 55.803 -0.178 0.000 0.846 38 Q CB -0.259 28.070 28.738 -0.681 0.000 0.902 38 Q HN 0.471 nan 8.270 nan 0.000 0.421 39 R N 0.218 120.673 120.500 -0.074 0.000 2.088 39 R HA -0.179 4.157 4.340 -0.007 0.000 0.232 39 R C 2.376 178.711 176.300 0.059 0.000 1.136 39 R CA 2.052 58.166 56.100 0.023 0.000 0.926 39 R CB -0.430 29.861 30.300 -0.015 0.000 0.837 39 R HN 0.323 nan 8.270 nan 0.000 0.429 40 V N -1.522 118.357 119.914 -0.058 0.000 2.358 40 V HA -0.056 4.060 4.120 -0.007 0.000 0.246 40 V C 2.285 178.341 176.094 -0.062 0.000 1.047 40 V CA 1.779 63.992 62.300 -0.145 0.000 1.035 40 V CB -1.231 30.299 31.823 -0.488 0.000 0.658 40 V HN 0.423 nan 8.190 nan 0.000 0.452 41 A N -0.293 122.482 122.820 -0.075 0.000 1.972 41 A HA -0.095 4.221 4.320 -0.007 0.000 0.219 41 A C 2.073 179.752 177.584 0.157 0.000 1.169 41 A CA 1.909 53.878 52.037 -0.114 0.000 0.635 41 A CB -0.845 17.755 19.000 -0.665 0.000 0.810 41 A HN 0.663 nan 8.150 nan 0.000 0.446 42 F N 1.765 121.842 119.950 0.211 0.000 2.206 42 F HA -0.139 4.382 4.527 -0.010 0.000 0.298 42 F C 2.759 178.675 175.800 0.193 0.000 1.090 42 F CA 1.649 59.855 58.000 0.343 0.000 1.323 42 F CB -0.374 38.879 39.000 0.422 0.000 1.028 42 F HN 0.328 nan 8.300 nan 0.000 0.492 43 S N -0.336 115.434 115.700 0.116 0.000 2.374 43 S HA -0.200 4.266 4.470 -0.007 0.000 0.227 43 S C 2.040 176.611 174.600 -0.048 0.000 1.037 43 S CA 1.695 59.892 58.200 -0.005 0.000 1.024 43 S CB -1.381 61.844 63.200 0.041 0.000 0.861 43 S HN 0.198 nan 8.310 nan 0.000 0.456 44 V N 2.167 122.083 119.914 0.003 0.000 2.307 44 V HA -0.179 3.937 4.120 -0.007 0.000 0.245 44 V C 2.955 179.064 176.094 0.025 0.000 1.045 44 V CA 2.128 64.444 62.300 0.026 0.000 1.024 44 V CB -1.125 30.738 31.823 0.068 0.000 0.651 44 V HN 0.607 nan 8.190 nan 0.000 0.449 45 Q N 0.185 120.008 119.800 0.038 0.000 2.077 45 Q HA -0.276 4.060 4.340 -0.007 0.000 0.206 45 Q C 2.324 178.264 176.000 -0.099 0.000 0.989 45 Q CA 2.141 57.966 55.803 0.037 0.000 0.853 45 Q CB -0.123 28.685 28.738 0.115 0.000 0.907 45 Q HN 0.566 nan 8.270 nan 0.000 0.418 46 K N 0.094 120.314 120.400 -0.300 0.000 2.009 46 K HA -0.208 4.108 4.320 -0.007 0.000 0.210 46 K C 2.174 178.710 176.600 -0.107 0.000 1.049 46 K CA 1.378 57.500 56.287 -0.276 0.000 0.929 46 K CB -0.270 31.994 32.500 -0.393 0.000 0.714 46 K HN 0.288 nan 8.250 nan 0.000 0.440 47 E N 1.162 121.320 120.200 -0.070 0.000 2.085 47 E HA -0.164 4.181 4.350 -0.007 0.000 0.194 47 E C 2.051 178.653 176.600 0.003 0.000 0.994 47 E CA 1.123 57.510 56.400 -0.022 0.000 0.801 47 E CB -0.032 29.663 29.700 -0.008 0.000 0.743 47 E HN 0.027 nan 8.360 nan 0.000 0.453 48 V N 1.395 121.322 119.914 0.021 0.000 2.261 48 V HA -0.244 3.872 4.120 -0.007 0.000 0.246 48 V C 2.307 178.441 176.094 0.066 0.000 1.047 48 V CA 2.204 64.540 62.300 0.059 0.000 1.015 48 V CB -0.514 31.380 31.823 0.118 0.000 0.642 48 V HN 0.279 nan 8.190 nan 0.000 0.446 49 E N -0.313 119.916 120.200 0.049 0.000 2.204 49 E HA -0.260 4.085 4.350 -0.007 0.000 0.195 49 E C 2.207 178.824 176.600 0.027 0.000 0.990 49 E CA 1.244 57.669 56.400 0.041 0.000 0.821 49 E CB -0.078 29.630 29.700 0.014 0.000 0.750 49 E HN 0.539 nan 8.360 nan 0.000 0.477 50 K N 0.700 121.108 120.400 0.014 0.000 1.991 50 K HA -0.066 4.249 4.320 -0.007 0.000 0.207 50 K C 1.631 178.250 176.600 0.032 0.000 1.045 50 K CA 1.142 57.437 56.287 0.014 0.000 0.937 50 K CB 0.199 32.700 32.500 0.001 0.000 0.720 50 K HN -0.026 nan 8.250 nan 0.000 0.438 51 N N 0.389 119.110 118.700 0.035 0.000 2.422 51 N HA 0.031 4.766 4.740 -0.007 0.000 0.181 51 N C 0.615 176.171 175.510 0.076 0.000 1.080 51 N CA 0.514 53.591 53.050 0.045 0.000 0.893 51 N CB 0.540 39.041 38.487 0.024 0.000 0.973 51 N HN 0.233 nan 8.380 nan 0.000 0.456 52 L N 0.379 121.659 121.223 0.095 0.000 2.965 52 L HA 0.235 4.570 4.340 -0.007 0.000 0.254 52 L C 1.836 178.831 176.870 0.208 0.000 1.220 52 L CA -0.069 54.873 54.840 0.169 0.000 1.023 52 L CB 0.291 42.421 42.059 0.117 0.000 1.355 52 L HN -0.049 nan 8.230 nan 0.000 0.545 53 K N 1.246 121.723 120.400 0.129 0.000 2.044 53 K HA -0.228 4.088 4.320 -0.007 0.000 0.210 53 K C 2.321 178.955 176.600 0.056 0.000 1.049 53 K CA 2.157 58.486 56.287 0.071 0.000 0.927 53 K CB 0.069 32.590 32.500 0.035 0.000 0.713 53 K HN 0.386 nan 8.250 nan 0.000 0.443 54 S N -0.519 115.216 115.700 0.059 0.000 2.370 54 S HA -0.199 4.266 4.470 -0.007 0.000 0.226 54 S C 1.996 176.530 174.600 -0.110 0.000 1.033 54 S CA 1.162 59.323 58.200 -0.064 0.000 1.011 54 S CB -0.783 62.327 63.200 -0.151 0.000 0.852 54 S HN 0.438 nan 8.310 nan 0.000 0.457 55 Y N 1.787 122.116 120.300 0.048 0.000 2.200 55 Y HA 0.158 4.703 4.550 -0.007 0.000 0.290 55 Y C 2.425 178.422 175.900 0.163 0.000 1.137 55 Y CA 1.012 59.176 58.100 0.106 0.000 1.163 55 Y CB -0.446 38.080 38.460 0.110 0.000 0.988 55 Y HN 0.189 nan 8.280 nan 0.000 0.518 56 L N -0.350 121.009 121.223 0.227 0.000 2.141 56 L HA -0.210 4.126 4.340 -0.007 0.000 0.209 56 L C 1.475 178.123 176.870 -0.371 0.000 1.094 56 L CA 1.100 55.922 54.840 -0.031 0.000 0.763 56 L CB -0.408 41.650 42.059 -0.001 0.000 0.908 56 L HN 0.177 nan 8.230 nan 0.000 0.437 57 D N -0.270 120.016 120.400 -0.190 0.000 2.310 57 D HA -0.122 4.513 4.640 -0.007 0.000 0.212 57 D C 1.044 177.195 176.300 -0.249 0.000 0.965 57 D CA 0.857 54.720 54.000 -0.228 0.000 0.879 57 D CB -0.124 40.597 40.800 -0.131 0.000 0.921 57 D HN 0.276 nan 8.370 nan 0.000 0.510 58 D N -0.365 119.953 120.400 -0.138 0.000 2.336 58 D HA 0.099 4.735 4.640 -0.007 0.000 0.228 58 D C 0.168 176.504 176.300 0.060 0.000 1.120 58 D CA -0.017 53.960 54.000 -0.038 0.000 0.839 58 D CB -0.082 40.737 40.800 0.033 0.000 0.932 58 D HN 0.273 nan 8.370 nan 0.000 0.509 59 F N -1.360 118.459 119.950 -0.219 0.000 2.686 59 F HA 0.566 5.088 4.527 -0.008 0.000 0.311 59 F C -1.259 174.326 175.800 -0.359 0.000 1.128 59 F CA -1.346 56.521 58.000 -0.221 0.000 0.946 59 F CB 0.893 39.893 39.000 0.001 0.000 1.336 59 F HN -0.267 nan 8.300 nan 0.000 0.457 60 H N -0.080 119.113 119.070 0.205 0.000 2.622 60 H HA 0.723 5.275 4.556 -0.007 0.000 0.363 60 H C -1.141 174.306 175.328 0.198 0.000 1.151 60 H CA -1.396 54.704 56.048 0.086 0.000 1.184 60 H CB 2.049 31.848 29.762 0.061 0.000 1.643 60 H HN 0.627 nan 8.280 nan 0.000 0.531 61 V N 2.938 122.994 119.914 0.237 0.000 2.239 61 V HA 0.115 4.230 4.120 -0.007 0.000 0.267 61 V C 0.197 176.373 176.094 0.137 0.000 1.056 61 V CA -0.401 62.020 62.300 0.201 0.000 0.830 61 V CB 0.412 32.339 31.823 0.173 0.000 1.090 61 V HN 0.830 nan 8.190 nan 0.000 0.459 62 E N 1.561 121.835 120.200 0.124 0.000 2.435 62 E HA 0.102 4.447 4.350 -0.007 0.000 0.195 62 E C 0.852 177.490 176.600 0.063 0.000 1.029 62 E CA 0.327 56.774 56.400 0.078 0.000 0.865 62 E CB 0.492 30.222 29.700 0.050 0.000 0.833 62 E HN 0.544 nan 8.360 nan 0.000 0.510 63 S N -1.178 114.567 115.700 0.074 0.000 2.556 63 S HA 0.333 4.799 4.470 -0.007 0.000 0.271 63 S C 0.341 174.991 174.600 0.084 0.000 1.135 63 S CA -0.760 57.479 58.200 0.065 0.000 0.858 63 S CB 0.743 63.974 63.200 0.052 0.000 1.114 63 S HN 0.060 nan 8.310 nan 0.000 0.468 64 I N 1.890 122.513 120.570 0.089 0.000 2.286 64 I HA -0.097 4.069 4.170 -0.007 0.000 0.248 64 I C 2.287 178.475 176.117 0.118 0.000 1.115 64 I CA 1.161 62.542 61.300 0.135 0.000 1.392 64 I CB -0.199 37.875 38.000 0.124 0.000 1.065 64 I HN 0.728 nan 8.210 nan 0.000 0.418 65 D N 0.599 121.040 120.400 0.069 0.000 2.133 65 D HA -0.207 4.428 4.640 -0.007 0.000 0.192 65 D C 2.135 178.437 176.300 0.003 0.000 1.001 65 D CA 1.888 55.906 54.000 0.031 0.000 0.844 65 D CB -0.023 40.794 40.800 0.028 0.000 0.944 65 D HN 0.204 nan 8.370 nan 0.000 0.447 66 T N -0.158 114.414 114.554 0.029 0.000 2.896 66 T HA 0.054 4.400 4.350 -0.007 0.000 0.263 66 T C 1.853 176.569 174.700 0.026 0.000 1.050 66 T CA 1.182 63.300 62.100 0.031 0.000 1.140 66 T CB -0.253 68.656 68.868 0.068 0.000 0.877 66 T HN 0.248 nan 8.240 nan 0.000 0.457 67 A N 2.052 124.907 122.820 0.058 0.000 1.883 67 A HA -0.157 4.158 4.320 -0.007 0.000 0.217 67 A C 2.264 179.742 177.584 -0.177 0.000 1.186 67 A CA 1.909 53.994 52.037 0.080 0.000 0.624 67 A CB -0.644 18.494 19.000 0.230 0.000 0.822 67 A HN 0.427 nan 8.150 nan 0.000 0.444 68 R N -0.366 119.844 120.500 -0.483 0.000 2.117 68 R HA -0.136 4.200 4.340 -0.007 0.000 0.243 68 R C 1.939 177.982 176.300 -0.429 0.000 1.143 68 R CA 1.864 57.311 56.100 -1.089 0.000 0.968 68 R CB -0.401 29.508 30.300 -0.652 0.000 0.863 68 R HN 0.576 nan 8.270 nan 0.000 0.444 69 I N 0.349 120.803 120.570 -0.193 0.000 2.202 69 I HA -0.271 3.895 4.170 -0.007 0.000 0.242 69 I C 2.242 178.321 176.117 -0.062 0.000 1.091 69 I CA 1.209 62.452 61.300 -0.094 0.000 1.368 69 I CB -0.111 37.858 38.000 -0.052 0.000 1.058 69 I HN 0.198 nan 8.210 nan 0.000 0.410 70 I N -0.112 120.441 120.570 -0.028 0.000 2.315 70 I HA -0.309 3.857 4.170 -0.007 0.000 0.248 70 I C 2.452 178.632 176.117 0.106 0.000 1.117 70 I CA 1.339 62.640 61.300 0.002 0.000 1.404 70 I CB -0.324 37.681 38.000 0.007 0.000 1.071 70 I HN 0.181 nan 8.210 nan 0.000 0.419 71 F N 2.032 121.969 119.950 -0.022 0.000 2.102 71 F HA -0.220 4.302 4.527 -0.009 0.000 0.298 71 F C 2.127 177.877 175.800 -0.083 0.000 1.105 71 F CA 1.968 60.008 58.000 0.067 0.000 1.239 71 F CB -0.567 38.408 39.000 -0.042 0.000 0.991 71 F HN 0.045 nan 8.300 nan 0.000 0.474 72 N N -0.341 118.279 118.700 -0.133 0.000 2.188 72 N HA -0.220 4.516 4.740 -0.007 0.000 0.184 72 N C 1.877 177.262 175.510 -0.208 0.000 1.018 72 N CA 1.155 54.084 53.050 -0.200 0.000 0.858 72 N CB -0.216 38.262 38.487 -0.014 0.000 0.989 72 N HN 0.593 nan 8.380 nan 0.000 0.426 73 Q N 0.555 120.265 119.800 -0.150 0.000 2.137 73 Q HA -0.010 4.325 4.340 -0.007 0.000 0.198 73 Q C 1.921 177.811 176.000 -0.184 0.000 0.960 73 Q CA 0.998 56.724 55.803 -0.128 0.000 0.847 73 Q CB -0.239 28.443 28.738 -0.093 0.000 0.915 73 Q HN 0.101 nan 8.270 nan 0.000 0.448 74 V N 1.252 121.025 119.914 -0.235 0.000 2.295 74 V HA -0.243 3.873 4.120 -0.007 0.000 0.246 74 V C 2.486 178.345 176.094 -0.391 0.000 1.049 74 V CA 1.692 63.792 62.300 -0.334 0.000 1.024 74 V CB -0.458 31.079 31.823 -0.477 0.000 0.648 74 V HN 0.420 nan 8.190 nan 0.000 0.447 75 M N -0.573 118.698 119.600 -0.549 0.000 2.175 75 M HA -0.147 4.328 4.480 -0.007 0.000 0.264 75 M C 2.174 178.396 176.300 -0.131 0.000 1.063 75 M CA 1.545 56.480 55.300 -0.609 0.000 1.119 75 M CB -1.173 30.407 32.600 -1.701 0.000 1.377 75 M HN 0.492 nan 8.290 nan 0.000 0.415 76 E N 0.854 121.003 120.200 -0.085 0.000 2.051 76 E HA -0.209 4.136 4.350 -0.007 0.000 0.192 76 E C 2.214 178.847 176.600 0.055 0.000 0.991 76 E CA 2.091 58.553 56.400 0.103 0.000 0.799 76 E CB 0.165 29.898 29.700 0.054 0.000 0.748 76 E HN 0.498 nan 8.360 nan 0.000 0.449 77 K N 1.222 121.595 120.400 -0.046 0.000 2.148 77 K HA -0.172 4.143 4.320 -0.007 0.000 0.204 77 K C 1.706 178.239 176.600 -0.111 0.000 1.050 77 K CA 1.568 57.809 56.287 -0.076 0.000 0.942 77 K CB -0.759 31.672 32.500 -0.115 0.000 0.724 77 K HN 0.383 nan 8.250 nan 0.000 0.446 78 E N -1.286 118.819 120.200 -0.157 0.000 2.077 78 E HA -0.091 4.255 4.350 -0.007 0.000 0.193 78 E C 0.720 177.078 176.600 -0.405 0.000 0.989 78 E CA 1.184 57.395 56.400 -0.315 0.000 0.800 78 E CB -0.090 29.352 29.700 -0.430 0.000 0.746 78 E HN 0.660 nan 8.360 nan 0.000 0.452 79 F N 0.641 120.568 119.950 -0.038 0.000 2.639 79 F HA 0.230 4.751 4.527 -0.009 0.000 0.300 79 F C 1.638 177.424 175.800 -0.024 0.000 1.109 79 F CA -0.214 57.779 58.000 -0.011 0.000 1.335 79 F CB 0.369 39.414 39.000 0.075 0.000 1.014 79 F HN -0.007 nan 8.300 nan 0.000 0.537 80 E N 0.887 121.120 120.200 0.056 0.000 2.085 80 E HA -0.253 4.093 4.350 -0.007 0.000 0.194 80 E C 1.585 178.189 176.600 0.007 0.000 0.994 80 E CA 1.739 58.153 56.400 0.023 0.000 0.801 80 E CB -0.081 29.608 29.700 -0.019 0.000 0.743 80 E HN 0.517 nan 8.360 nan 0.000 0.453 81 D N -1.084 119.304 120.400 -0.020 0.000 2.378 81 D HA -0.051 4.585 4.640 -0.007 0.000 0.222 81 D C 1.284 177.581 176.300 -0.005 0.000 0.980 81 D CA 0.961 54.946 54.000 -0.024 0.000 0.907 81 D CB -0.242 40.528 40.800 -0.050 0.000 0.899 81 D HN 0.275 nan 8.370 nan 0.000 0.527 82 G N -0.043 108.772 108.800 0.025 0.000 2.159 82 G HA2 -0.294 3.661 3.960 -0.007 0.000 0.256 82 G HA3 -0.294 3.661 3.960 -0.007 0.000 0.256 82 G C 0.105 175.017 174.900 0.020 0.000 0.977 82 G CA 0.158 45.277 45.100 0.033 0.000 0.652 82 G HN 0.450 nan 8.290 nan 0.000 0.531 83 I N 1.014 121.586 120.570 0.003 0.000 2.371 83 I HA 0.488 4.654 4.170 -0.007 0.000 0.290 83 I C 0.495 176.578 176.117 -0.055 0.000 1.028 83 I CA -0.483 60.791 61.300 -0.044 0.000 1.345 83 I CB 0.963 38.922 38.000 -0.069 0.000 1.407 83 I HN 0.026 nan 8.210 nan 0.000 0.501 84 I N 7.044 127.474 120.570 -0.233 0.000 2.465 84 I HA 0.401 4.566 4.170 -0.007 0.000 0.291 84 I C -0.605 174.979 176.117 -0.888 0.000 1.014 84 I CA -0.436 60.538 61.300 -0.544 0.000 1.093 84 I CB 1.704 39.136 38.000 -0.946 0.000 1.267 84 I HN 0.679 nan 8.210 nan 0.000 0.431 85 N N 2.279 120.537 118.700 -0.738 0.000 2.934 85 N HA 0.310 5.045 4.740 -0.007 0.000 0.253 85 N C -0.344 174.945 175.510 -0.368 0.000 1.466 85 N CA -0.984 51.671 53.050 -0.658 0.000 0.858 85 N CB 0.552 38.958 38.487 -0.134 0.000 1.459 85 N HN 0.517 nan 8.380 nan 0.000 0.532 86 W N -0.519 120.830 121.300 0.081 0.000 2.363 86 W HA 0.077 4.739 4.660 0.004 0.000 0.296 86 W C 2.235 179.036 176.519 0.469 0.000 1.212 86 W CA 1.072 58.626 57.345 0.348 0.000 1.260 86 W CB -0.259 29.428 29.460 0.378 0.000 1.131 86 W HN 0.815 nan 8.180 nan 0.000 0.530 87 G N 0.421 109.581 108.800 0.599 0.000 2.421 87 G HA2 -0.246 3.709 3.960 -0.007 0.000 0.216 87 G HA3 -0.246 3.709 3.960 -0.007 0.000 0.216 87 G C 1.476 176.569 174.900 0.322 0.000 1.171 87 G CA 0.886 46.284 45.100 0.496 0.000 0.775 87 G HN 0.172 nan 8.290 nan 0.000 0.543 88 R N -0.129 120.497 120.500 0.210 0.000 2.105 88 R HA 0.006 4.341 4.340 -0.007 0.000 0.239 88 R C 2.573 179.102 176.300 0.381 0.000 1.135 88 R CA 1.113 57.324 56.100 0.185 0.000 0.967 88 R CB -0.431 29.905 30.300 0.061 0.000 0.861 88 R HN 0.392 nan 8.270 nan 0.000 0.442 89 I N 0.272 121.074 120.570 0.386 0.000 2.226 89 I HA -0.265 3.900 4.170 -0.007 0.000 0.245 89 I C 2.255 178.716 176.117 0.574 0.000 1.100 89 I CA 1.127 62.696 61.300 0.449 0.000 1.374 89 I CB -0.256 38.013 38.000 0.449 0.000 1.057 89 I HN -0.037 nan 8.210 nan 0.000 0.413 90 V N 1.041 121.303 119.914 0.580 0.000 2.380 90 V HA -0.331 3.784 4.120 -0.007 0.000 0.251 90 V C 2.708 179.017 176.094 0.360 0.000 1.063 90 V CA 2.568 65.147 62.300 0.465 0.000 1.055 90 V CB -1.383 30.595 31.823 0.259 0.000 0.657 90 V HN 0.680 nan 8.190 nan 0.000 0.455 91 T N -1.586 113.148 114.554 0.300 0.000 2.915 91 T HA -0.108 4.237 4.350 -0.007 0.000 0.269 91 T C 1.742 176.625 174.700 0.306 0.000 1.071 91 T CA 1.530 63.775 62.100 0.242 0.000 1.132 91 T CB -0.494 68.456 68.868 0.136 0.000 0.878 91 T HN 0.439 nan 8.240 nan 0.000 0.479 92 I N 0.001 120.775 120.570 0.340 0.000 2.142 92 I HA -0.050 4.115 4.170 -0.007 0.000 0.240 92 I C 2.311 178.627 176.117 0.333 0.000 1.078 92 I CA 1.534 63.027 61.300 0.321 0.000 1.343 92 I CB -0.583 37.557 38.000 0.232 0.000 1.046 92 I HN 0.130 nan 8.210 nan 0.000 0.405 93 F N 1.181 121.280 119.950 0.249 0.000 2.095 93 F HA -0.277 4.248 4.527 -0.004 0.000 0.298 93 F C 2.697 178.602 175.800 0.175 0.000 1.104 93 F CA 1.597 59.671 58.000 0.123 0.000 1.232 93 F CB -0.802 38.098 39.000 -0.166 0.000 0.987 93 F HN 0.021 nan 8.300 nan 0.000 0.475 94 A N -0.347 122.673 122.820 0.333 0.000 1.883 94 A HA -0.249 4.067 4.320 -0.007 0.000 0.217 94 A C 2.068 179.915 177.584 0.438 0.000 1.186 94 A CA 1.641 53.891 52.037 0.354 0.000 0.624 94 A CB -1.331 17.820 19.000 0.252 0.000 0.822 94 A HN 0.385 nan 8.150 nan 0.000 0.444 95 F N 1.122 121.246 119.950 0.290 0.000 2.186 95 F HA 0.040 4.562 4.527 -0.009 0.000 0.299 95 F C 2.342 178.370 175.800 0.381 0.000 1.090 95 F CA 0.952 59.133 58.000 0.302 0.000 1.307 95 F CB -0.758 38.394 39.000 0.252 0.000 1.019 95 F HN 0.211 nan 8.300 nan 0.000 0.489 96 G N -0.199 108.844 108.800 0.406 0.000 2.476 96 G HA2 -0.286 3.669 3.960 -0.007 0.000 0.218 96 G HA3 -0.286 3.669 3.960 -0.007 0.000 0.218 96 G C 2.005 176.971 174.900 0.109 0.000 1.164 96 G CA 0.847 46.035 45.100 0.146 0.000 0.768 96 G HN 0.584 nan 8.290 nan 0.000 0.560 97 G N 0.313 109.275 108.800 0.270 0.000 2.446 97 G HA2 -0.172 3.783 3.960 -0.007 0.000 0.217 97 G HA3 -0.172 3.783 3.960 -0.007 0.000 0.217 97 G C 1.810 176.777 174.900 0.111 0.000 1.168 97 G CA 1.310 46.551 45.100 0.236 0.000 0.771 97 G HN 0.347 nan 8.290 nan 0.000 0.551 98 V N 0.978 120.944 119.914 0.087 0.000 2.332 98 V HA -0.172 3.944 4.120 -0.007 0.000 0.248 98 V C 2.929 178.975 176.094 -0.079 0.000 1.055 98 V CA 1.704 64.007 62.300 0.005 0.000 1.038 98 V CB -0.441 31.398 31.823 0.028 0.000 0.651 98 V HN 0.359 nan 8.190 nan 0.000 0.450 99 L N -1.008 120.108 121.223 -0.178 0.000 2.072 99 L HA -0.134 4.201 4.340 -0.007 0.000 0.205 99 L C 2.418 179.287 176.870 -0.001 0.000 1.079 99 L CA 1.186 55.969 54.840 -0.094 0.000 0.752 99 L CB -0.503 41.503 42.059 -0.089 0.000 0.906 99 L HN 0.307 nan 8.230 nan 0.000 0.436 100 L N 0.330 121.557 121.223 0.006 0.000 2.042 100 L HA -0.264 4.071 4.340 -0.007 0.000 0.210 100 L C 2.654 179.530 176.870 0.009 0.000 1.076 100 L CA 1.685 56.535 54.840 0.017 0.000 0.749 100 L CB -0.194 41.871 42.059 0.010 0.000 0.893 100 L HN 0.303 nan 8.230 nan 0.000 0.432 101 K N -0.118 120.283 120.400 0.001 0.000 2.155 101 K HA -0.239 4.077 4.320 -0.007 0.000 0.203 101 K C 2.129 178.722 176.600 -0.011 0.000 1.052 101 K CA 1.176 57.460 56.287 -0.005 0.000 0.948 101 K CB 0.142 32.644 32.500 0.003 0.000 0.728 101 K HN 0.050 nan 8.250 nan 0.000 0.448 102 K N 0.821 121.211 120.400 -0.016 0.000 2.057 102 K HA -0.055 4.261 4.320 -0.007 0.000 0.206 102 K C 1.934 178.535 176.600 0.002 0.000 1.050 102 K CA 0.924 57.194 56.287 -0.028 0.000 0.935 102 K CB -0.119 32.354 32.500 -0.045 0.000 0.715 102 K HN 0.101 nan 8.250 nan 0.000 0.439 103 L N 0.513 121.751 121.223 0.024 0.000 2.017 103 L HA -0.249 4.087 4.340 -0.007 0.000 0.208 103 L C 2.602 179.488 176.870 0.027 0.000 1.073 103 L CA 2.200 57.065 54.840 0.041 0.000 0.745 103 L CB -0.522 41.571 42.059 0.056 0.000 0.894 103 L HN 0.298 nan 8.230 nan 0.000 0.432 104 K N 0.095 120.504 120.400 0.015 0.000 2.097 104 K HA -0.214 4.101 4.320 -0.007 0.000 0.205 104 K C 1.808 178.409 176.600 0.001 0.000 1.050 104 K CA 1.490 57.781 56.287 0.006 0.000 0.938 104 K CB -0.946 31.551 32.500 -0.005 0.000 0.718 104 K HN 0.748 nan 8.250 nan 0.000 0.442 105 Q N -0.203 119.596 119.800 -0.003 0.000 2.291 105 Q HA -0.100 4.236 4.340 -0.007 0.000 0.205 105 Q C 1.091 177.092 176.000 0.002 0.000 0.970 105 Q CA 1.736 57.536 55.803 -0.006 0.000 0.876 105 Q CB 0.061 28.789 28.738 -0.016 0.000 0.935 105 Q HN 0.740 nan 8.270 nan 0.000 0.455 106 E N 0.093 120.300 120.200 0.012 0.000 2.472 106 E HA 0.067 4.413 4.350 -0.007 0.000 0.196 106 E C -0.226 176.388 176.600 0.022 0.000 1.033 106 E CA -0.150 56.265 56.400 0.024 0.000 0.886 106 E CB 0.640 30.366 29.700 0.044 0.000 0.944 106 E HN 0.225 nan 8.360 nan 0.000 0.492 107 Q N -0.401 119.409 119.800 0.017 0.000 2.266 107 Q HA 0.430 4.765 4.340 -0.007 0.000 0.261 107 Q C 0.784 176.789 176.000 0.008 0.000 0.985 107 Q CA 0.030 55.842 55.803 0.015 0.000 0.873 107 Q CB 1.487 30.236 28.738 0.018 0.000 1.306 107 Q HN 0.158 nan 8.270 nan 0.000 0.447 108 I N 0.606 121.180 120.570 0.006 0.000 2.202 108 I HA 0.391 4.556 4.170 -0.007 0.000 0.242 108 I C 0.865 176.982 176.117 0.000 0.000 1.091 108 I CA 1.880 63.181 61.300 0.002 0.000 1.368 108 I CB -0.961 37.040 38.000 0.001 0.000 1.058 108 I HN 0.680 nan 8.210 nan 0.000 0.410 109 A N 0.771 123.593 122.820 0.003 0.000 2.497 109 A HA 0.656 4.971 4.320 -0.007 0.000 0.280 109 A C -0.424 177.165 177.584 0.009 0.000 1.065 109 A CA -0.397 51.642 52.037 0.002 0.000 0.781 109 A CB 0.399 19.398 19.000 -0.001 0.000 1.289 109 A HN 1.380 nan 8.150 nan 0.000 0.415 110 L N 0.318 121.549 121.223 0.012 0.000 2.418 110 L HA 0.816 5.152 4.340 -0.007 0.000 0.265 110 L C -0.454 176.432 176.870 0.026 0.000 1.143 110 L CA -0.681 54.173 54.840 0.023 0.000 0.809 110 L CB 0.660 42.736 42.059 0.029 0.000 1.124 110 L HN 0.633 nan 8.230 nan 0.000 0.456 111 D N 0.669 121.090 120.400 0.034 0.000 2.268 111 D HA 0.424 5.060 4.640 -0.007 0.000 0.249 111 D C 0.327 176.674 176.300 0.079 0.000 1.008 111 D CA -0.467 53.557 54.000 0.040 0.000 0.939 111 D CB 1.551 42.366 40.800 0.025 0.000 1.170 111 D HN 0.691 nan 8.370 nan 0.000 0.468 112 V N -0.147 119.828 119.914 0.101 0.000 2.382 112 V HA 0.383 4.499 4.120 -0.007 0.000 0.250 112 V C 1.123 177.267 176.094 0.083 0.000 1.069 112 V CA 1.331 63.755 62.300 0.207 0.000 1.130 112 V CB -0.585 31.351 31.823 0.188 0.000 1.165 112 V HN 0.770 nan 8.190 nan 0.000 0.483 113 S N 1.933 117.631 115.700 -0.004 0.000 6.227 113 S HA -0.018 4.448 4.470 -0.007 0.000 0.066 113 S C 1.745 176.295 174.600 -0.083 0.000 1.240 113 S CA 1.518 59.672 58.200 -0.076 0.000 1.264 113 S CB -1.219 61.969 63.200 -0.019 0.000 1.321 113 S HN 2.187 nan 8.310 nan 0.000 0.472 114 A N 1.236 124.053 122.820 -0.006 0.000 1.865 114 A HA 0.012 4.328 4.320 -0.007 0.000 0.217 114 A C 1.933 179.501 177.584 -0.027 0.000 1.191 114 A CA 2.253 54.294 52.037 0.007 0.000 0.623 114 A CB -1.527 17.502 19.000 0.048 0.000 0.826 114 A HN 1.477 nan 8.150 nan 0.000 0.444 115 Y N 0.300 120.559 120.300 -0.069 0.000 2.373 115 Y HA -0.028 4.518 4.550 -0.008 0.000 0.293 115 Y C 1.984 177.816 175.900 -0.112 0.000 1.129 115 Y CA 1.539 59.579 58.100 -0.100 0.000 1.226 115 Y CB -0.234 38.176 38.460 -0.084 0.000 1.000 115 Y HN 0.311 nan 8.280 nan 0.000 0.549 116 K N 0.670 120.532 120.400 -0.897 0.000 2.025 116 K HA -0.210 4.105 4.320 -0.007 0.000 0.207 116 K C 1.960 178.372 176.600 -0.314 0.000 1.049 116 K CA 1.911 57.792 56.287 -0.677 0.000 0.933 116 K CB -0.259 31.938 32.500 -0.505 0.000 0.714 116 K HN 0.530 nan 8.250 nan 0.000 0.438 117 Q N 0.307 119.961 119.800 -0.242 0.000 2.172 117 Q HA -0.070 4.266 4.340 -0.007 0.000 0.200 117 Q C 2.126 177.918 176.000 -0.346 0.000 0.964 117 Q CA 1.168 56.871 55.803 -0.166 0.000 0.855 117 Q CB 0.229 28.937 28.738 -0.050 0.000 0.918 117 Q HN 0.174 nan 8.270 nan 0.000 0.444 118 V N 0.884 120.491 119.914 -0.511 0.000 2.379 118 V HA -0.236 3.879 4.120 -0.007 0.000 0.245 118 V C 2.423 177.955 176.094 -0.938 0.000 1.044 118 V CA 1.913 63.538 62.300 -1.124 0.000 1.036 118 V CB -0.627 30.827 31.823 -0.616 0.000 0.664 118 V HN 0.449 nan 8.190 nan 0.000 0.453 119 S N -0.226 115.221 115.700 -0.422 0.000 2.382 119 S HA -0.233 4.233 4.470 -0.007 0.000 0.228 119 S C 2.178 176.729 174.600 -0.081 0.000 1.027 119 S CA 1.783 59.876 58.200 -0.178 0.000 0.991 119 S CB -0.645 62.507 63.200 -0.081 0.000 0.823 119 S HN 0.532 nan 8.310 nan 0.000 0.469 120 S N 2.177 117.787 115.700 -0.150 0.000 2.348 120 S HA -0.121 4.344 4.470 -0.007 0.000 0.221 120 S C 1.774 176.319 174.600 -0.091 0.000 1.033 120 S CA 1.461 59.549 58.200 -0.187 0.000 1.010 120 S CB -0.933 62.157 63.200 -0.184 0.000 0.891 120 S HN 0.790 nan 8.310 nan 0.000 0.442 121 F N 0.856 120.752 119.950 -0.089 0.000 2.234 121 F HA 0.111 4.633 4.527 -0.007 0.000 0.299 121 F C 1.961 177.707 175.800 -0.090 0.000 1.087 121 F CA 0.684 58.645 58.000 -0.066 0.000 1.340 121 F CB -0.669 38.297 39.000 -0.057 0.000 1.031 121 F HN 0.041 nan 8.300 nan 0.000 0.500 122 V N 1.678 121.443 119.914 -0.247 0.000 2.261 122 V HA -0.289 3.827 4.120 -0.007 0.000 0.246 122 V C 3.041 179.175 176.094 0.067 0.000 1.047 122 V CA 1.988 64.191 62.300 -0.162 0.000 1.015 122 V CB -1.355 30.272 31.823 -0.327 0.000 0.642 122 V HN 0.550 nan 8.190 nan 0.000 0.446 123 A N -0.474 122.356 122.820 0.017 0.000 1.883 123 A HA -0.282 4.033 4.320 -0.007 0.000 0.217 123 A C 2.142 179.780 177.584 0.090 0.000 1.186 123 A CA 2.102 54.175 52.037 0.060 0.000 0.624 123 A CB -0.572 18.482 19.000 0.090 0.000 0.822 123 A HN 0.645 nan 8.150 nan 0.000 0.444 124 E N -1.490 118.771 120.200 0.101 0.000 2.058 124 E HA -0.214 4.131 4.350 -0.007 0.000 0.194 124 E C 1.783 178.464 176.600 0.134 0.000 0.997 124 E CA 1.467 57.931 56.400 0.106 0.000 0.801 124 E CB -0.301 29.470 29.700 0.120 0.000 0.746 124 E HN 0.704 nan 8.360 nan 0.000 0.450 125 F N 1.271 121.300 119.950 0.133 0.000 2.075 125 F HA -0.189 4.333 4.527 -0.009 0.000 0.297 125 F C 2.072 177.862 175.800 -0.017 0.000 1.113 125 F CA 1.383 59.443 58.000 0.100 0.000 1.218 125 F CB -0.128 39.026 39.000 0.256 0.000 0.984 125 F HN -0.091 nan 8.300 nan 0.000 0.472 126 I N -0.358 120.311 120.570 0.166 0.000 2.151 126 I HA -0.371 3.794 4.170 -0.007 0.000 0.243 126 I C 2.450 178.538 176.117 -0.050 0.000 1.080 126 I CA 1.788 63.104 61.300 0.026 0.000 1.339 126 I CB -0.479 37.554 38.000 0.056 0.000 1.039 126 I HN 0.311 nan 8.210 nan 0.000 0.409 127 M N 1.331 120.936 119.600 0.008 0.000 2.067 127 M HA -0.230 4.246 4.480 -0.007 0.000 0.260 127 M C 1.796 178.053 176.300 -0.072 0.000 1.069 127 M CA 2.085 57.393 55.300 0.014 0.000 1.117 127 M CB -0.846 31.781 32.600 0.045 0.000 1.334 127 M HN 0.156 nan 8.290 nan 0.000 0.407 128 N N -0.631 117.988 118.700 -0.134 0.000 2.244 128 N HA -0.102 4.634 4.740 -0.007 0.000 0.183 128 N C 1.144 176.486 175.510 -0.281 0.000 1.016 128 N CA 1.239 54.185 53.050 -0.174 0.000 0.866 128 N CB -0.204 38.188 38.487 -0.158 0.000 0.980 128 N HN 0.527 nan 8.380 nan 0.000 0.430 129 N N -0.399 118.010 118.700 -0.485 0.000 2.432 129 N HA -0.018 4.718 4.740 -0.007 0.000 0.174 129 N C 1.163 176.442 175.510 -0.385 0.000 1.037 129 N CA 1.250 53.954 53.050 -0.577 0.000 0.892 129 N CB 0.470 38.257 38.487 -1.167 0.000 1.049 129 N HN 0.319 nan 8.380 nan 0.000 0.442 130 T N -3.928 110.455 114.554 -0.285 0.000 3.087 130 T HA 0.206 4.552 4.350 -0.007 0.000 0.283 130 T C 1.720 176.426 174.700 0.009 0.000 0.956 130 T CA 0.192 62.202 62.100 -0.149 0.000 0.894 130 T CB 0.372 69.116 68.868 -0.206 0.000 1.160 130 T HN 0.003 nan 8.240 nan 0.000 0.532 131 G N 1.789 110.593 108.800 0.007 0.000 2.440 131 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.218 131 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.218 131 G C 1.395 176.332 174.900 0.061 0.000 1.154 131 G CA 1.154 46.295 45.100 0.069 0.000 0.767 131 G HN 0.537 nan 8.290 nan 0.000 0.552 132 E N -0.332 119.892 120.200 0.040 0.000 2.072 132 E HA -0.102 4.244 4.350 -0.007 0.000 0.191 132 E C 1.980 178.594 176.600 0.023 0.000 0.985 132 E CA 0.891 57.306 56.400 0.025 0.000 0.801 132 E CB -0.495 29.213 29.700 0.015 0.000 0.750 132 E HN 0.554 nan 8.360 nan 0.000 0.452 133 W N 0.641 121.860 121.300 -0.135 0.000 2.318 133 W HA -0.193 4.461 4.660 -0.011 0.000 0.313 133 W C 1.857 178.224 176.519 -0.253 0.000 1.221 133 W CA 2.051 59.285 57.345 -0.186 0.000 1.266 133 W CB -0.289 29.039 29.460 -0.220 0.000 1.150 133 W HN 0.094 nan 8.180 nan 0.000 0.496 134 I N 0.264 120.866 120.570 0.054 0.000 2.208 134 I HA -0.349 3.817 4.170 -0.007 0.000 0.245 134 I C 2.771 178.779 176.117 -0.181 0.000 1.097 134 I CA 1.838 63.038 61.300 -0.166 0.000 1.363 134 I CB -0.698 37.238 38.000 -0.107 0.000 1.051 134 I HN 0.007 nan 8.210 nan 0.000 0.413 135 R N 0.989 121.434 120.500 -0.091 0.000 2.081 135 R HA -0.224 4.111 4.340 -0.007 0.000 0.235 135 R C 2.146 178.368 176.300 -0.131 0.000 1.131 135 R CA 1.731 57.796 56.100 -0.058 0.000 0.960 135 R CB -0.180 30.113 30.300 -0.012 0.000 0.856 135 R HN 0.440 nan 8.270 nan 0.000 0.436 136 Q N -0.344 119.318 119.800 -0.230 0.000 2.369 136 Q HA -0.003 4.332 4.340 -0.007 0.000 0.206 136 Q C 0.432 176.199 176.000 -0.388 0.000 0.963 136 Q CA 0.763 56.395 55.803 -0.285 0.000 0.894 136 Q CB 0.234 28.777 28.738 -0.325 0.000 0.965 136 Q HN 0.376 nan 8.270 nan 0.000 0.475 137 N N -0.689 117.691 118.700 -0.534 0.000 2.389 137 N HA 0.132 4.867 4.740 -0.007 0.000 0.260 137 N C 0.059 175.513 175.510 -0.093 0.000 1.191 137 N CA 0.589 53.335 53.050 -0.507 0.000 0.885 137 N CB 1.600 39.352 38.487 -1.225 0.000 1.162 137 N HN 0.319 nan 8.380 nan 0.000 0.512 138 G N 0.398 109.169 108.800 -0.047 0.000 2.157 138 G HA2 -0.217 3.738 3.960 -0.007 0.000 0.239 138 G HA3 -0.217 3.738 3.960 -0.007 0.000 0.239 138 G C 0.631 175.597 174.900 0.111 0.000 0.982 138 G CA 0.262 45.390 45.100 0.048 0.000 0.650 138 G HN 0.718 nan 8.290 nan 0.000 0.527 139 G N -1.158 107.712 108.800 0.118 0.000 2.633 139 G HA2 -0.207 3.748 3.960 -0.007 0.000 0.263 139 G HA3 -0.207 3.748 3.960 -0.007 0.000 0.263 139 G C 0.758 175.719 174.900 0.102 0.000 1.310 139 G CA 0.825 45.989 45.100 0.106 0.000 0.914 139 G HN 1.018 nan 8.290 nan 0.000 0.569 140 W N -0.689 120.804 121.300 0.321 0.000 2.576 140 W HA 0.349 5.001 4.660 -0.013 0.000 0.270 140 W C 2.638 179.264 176.519 0.177 0.000 1.255 140 W CA 0.964 58.442 57.345 0.221 0.000 1.314 140 W CB 0.036 29.608 29.460 0.187 0.000 1.101 140 W HN 0.586 nan 8.180 nan 0.000 0.595 141 E N -0.267 120.140 120.200 0.345 0.000 2.170 141 E HA -0.097 4.249 4.350 -0.007 0.000 0.191 141 E C 1.470 178.142 176.600 0.120 0.000 0.981 141 E CA 1.225 57.757 56.400 0.220 0.000 0.830 141 E CB -0.112 29.692 29.700 0.172 0.000 0.775 141 E HN 0.151 nan 8.360 nan 0.000 0.470 142 D N -1.116 119.341 120.400 0.095 0.000 2.845 142 D HA 0.064 4.700 4.640 -0.007 0.000 0.272 142 D C 1.870 178.166 176.300 -0.007 0.000 1.275 142 D CA 0.920 54.943 54.000 0.039 0.000 1.029 142 D CB -0.634 40.191 40.800 0.042 0.000 1.131 142 D HN 0.197 nan 8.370 nan 0.000 0.423 143 G N 1.394 110.218 108.800 0.039 0.000 2.812 143 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.218 143 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.218 143 G C 1.504 176.133 174.900 -0.451 0.000 1.287 143 G CA 1.164 46.298 45.100 0.057 0.000 0.796 143 G HN 0.264 nan 8.290 nan 0.000 0.649 144 F N 1.078 120.417 119.950 -1.018 0.000 2.069 144 F HA -0.044 4.485 4.527 0.003 0.000 0.298 144 F C 2.673 178.196 175.800 -0.462 0.000 1.113 144 F CA 1.727 58.965 58.000 -1.270 0.000 1.214 144 F CB -0.135 38.375 39.000 -0.817 0.000 0.978 144 F HN 0.134 nan 8.300 nan 0.000 0.474 145 I N 0.049 120.482 120.570 -0.229 0.000 2.226 145 I HA -0.277 3.889 4.170 -0.007 0.000 0.245 145 I C 2.105 178.090 176.117 -0.219 0.000 1.100 145 I CA 1.242 62.428 61.300 -0.191 0.000 1.374 145 I CB -0.390 37.611 38.000 0.002 0.000 1.057 145 I HN 0.055 nan 8.210 nan 0.000 0.413 146 K N 0.783 121.066 120.400 -0.195 0.000 2.148 146 K HA -0.174 4.142 4.320 -0.007 0.000 0.204 146 K C 1.940 178.395 176.600 -0.241 0.000 1.050 146 K CA 1.000 57.189 56.287 -0.163 0.000 0.942 146 K CB -0.225 32.214 32.500 -0.102 0.000 0.724 146 K HN -0.024 nan 8.250 nan 0.000 0.446 147 K N -0.212 119.947 120.400 -0.401 0.000 2.026 147 K HA -0.058 4.257 4.320 -0.007 0.000 0.208 147 K C 0.549 176.746 176.600 -0.672 0.000 1.048 147 K CA 1.473 57.415 56.287 -0.575 0.000 0.929 147 K CB -0.117 31.870 32.500 -0.855 0.000 0.713 147 K HN 0.073 nan 8.250 nan 0.000 0.439 148 F N 1.555 121.276 119.950 -0.381 0.000 2.708 148 F HA 0.234 4.752 4.527 -0.015 0.000 0.300 148 F C -0.493 175.161 175.800 -0.243 0.000 1.118 148 F CA -0.265 57.538 58.000 -0.329 0.000 1.307 148 F CB -0.668 38.022 39.000 -0.516 0.000 0.986 148 F HN 0.231 nan 8.300 nan 0.000 0.522 149 E N 0.000 120.151 120.200 -0.082 0.000 2.725 149 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 149 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 149 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440