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 2p4u_1_B DATA FIRST_RESID 6 DATA SEQUENCE SKSVLFVCLG NICRSPIAEA VFRKLVTDEK VSDNWAIDSS AVSDWNVGRP DATA SEQUENCE PDPRAVSCLR NHGISTAHKA RQITKEDFAT FDYILCMDES NLRDLNRKSN DATA SEQUENCE QVKNCKAKIE LLGSYDPQKQ LIIEDPYYGN DSDFEVVYQQ CLRCCKAFLE DATA SEQUENCE KTY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.433 174.600 -0.278 0.000 1.055 6 S CA 0.000 58.076 58.200 -0.206 0.000 1.107 6 S CB 0.000 63.130 63.200 -0.116 0.000 0.593 7 K N 1.388 121.523 120.400 -0.441 0.000 2.422 7 K HA 0.794 5.112 4.320 -0.004 0.000 0.251 7 K C -1.136 175.387 176.600 -0.129 0.000 0.933 7 K CA -0.745 55.255 56.287 -0.479 0.000 0.798 7 K CB 2.261 34.024 32.500 -1.227 0.000 1.238 7 K HN 0.886 nan 8.250 nan 0.000 0.428 8 S N 0.184 115.976 115.700 0.153 0.000 2.538 8 S HA 0.645 5.113 4.470 -0.004 0.000 0.288 8 S C -1.125 173.815 174.600 0.566 0.000 1.108 8 S CA -0.804 57.623 58.200 0.379 0.000 0.971 8 S CB 1.792 65.073 63.200 0.136 0.000 1.041 8 S HN 0.371 nan 8.310 nan 0.000 0.483 9 V N 3.750 123.954 119.914 0.483 0.000 2.709 9 V HA 0.804 4.922 4.120 -0.004 0.000 0.308 9 V C -1.712 174.093 176.094 -0.482 0.000 1.062 9 V CA -0.943 61.322 62.300 -0.058 0.000 0.901 9 V CB 1.785 33.285 31.823 -0.538 0.000 1.003 9 V HN 1.034 nan 8.190 nan 0.000 0.425 10 L N 7.011 127.716 121.223 -0.864 0.000 2.343 10 L HA 0.694 5.031 4.340 -0.004 0.000 0.278 10 L C -1.250 175.134 176.870 -0.809 0.000 0.996 10 L CA 0.054 54.269 54.840 -1.043 0.000 0.831 10 L CB 1.349 42.475 42.059 -1.555 0.000 1.232 10 L HN 0.573 nan 8.230 nan 0.000 0.413 11 F N 4.614 124.302 119.950 -0.437 0.000 2.396 11 F HA 0.633 5.160 4.527 0.001 0.000 0.343 11 F C 0.195 175.821 175.800 -0.291 0.000 1.104 11 F CA -0.327 57.462 58.000 -0.351 0.000 1.161 11 F CB 1.510 40.316 39.000 -0.323 0.000 1.146 11 F HN 0.153 nan 8.300 nan 0.000 0.522 12 V N 2.567 122.441 119.914 -0.066 0.000 2.760 12 V HA 0.585 4.702 4.120 -0.004 0.000 0.309 12 V C -0.394 175.662 176.094 -0.062 0.000 1.077 12 V CA -0.890 61.352 62.300 -0.097 0.000 0.910 12 V CB 1.708 33.446 31.823 -0.142 0.000 1.008 12 V HN 1.102 nan 8.190 nan 0.000 0.424 13 C N 3.389 122.651 119.300 -0.063 0.000 3.308 13 C HA 0.715 5.172 4.460 -0.004 0.000 0.360 13 C C 1.167 176.115 174.990 -0.070 0.000 1.695 13 C CA -0.540 58.447 59.018 -0.053 0.000 1.366 13 C CB 1.013 28.727 27.740 -0.043 0.000 2.121 13 C HN 0.765 nan 8.230 nan 0.000 0.442 14 L N 1.700 122.887 121.223 -0.060 0.000 2.056 14 L HA 0.285 4.622 4.340 -0.004 0.000 0.207 14 L C 1.961 178.734 176.870 -0.161 0.000 1.078 14 L CA 2.925 57.702 54.840 -0.104 0.000 0.749 14 L CB -0.976 41.066 42.059 -0.028 0.000 0.901 14 L HN 1.031 nan 8.230 nan 0.000 0.433 15 G N -2.314 106.440 108.800 -0.076 0.000 2.833 15 G HA2 -0.032 3.926 3.960 -0.004 0.000 0.214 15 G HA3 -0.032 3.926 3.960 -0.004 0.000 0.214 15 G C 0.588 175.476 174.900 -0.020 0.000 1.075 15 G CA 0.329 45.400 45.100 -0.048 0.000 0.799 15 G HN 0.517 nan 8.290 nan 0.000 0.541 16 N N 0.053 118.744 118.700 -0.015 0.000 2.735 16 N HA -0.190 4.547 4.740 -0.004 0.000 0.248 16 N C 1.046 176.599 175.510 0.072 0.000 1.083 16 N CA 0.847 53.909 53.050 0.021 0.000 0.703 16 N CB -0.761 37.757 38.487 0.050 0.000 1.005 16 N HN 0.618 nan 8.380 nan 0.000 0.550 17 I N -5.412 115.197 120.570 0.065 0.000 4.592 17 I HA 0.273 4.441 4.170 -0.004 0.000 0.329 17 I C 1.261 177.464 176.117 0.144 0.000 1.309 17 I CA -0.354 61.011 61.300 0.108 0.000 1.243 17 I CB 0.325 38.389 38.000 0.108 0.000 1.241 17 I HN 0.110 nan 8.210 nan 0.000 0.434 18 C N 0.826 120.199 119.300 0.122 0.000 3.030 18 C HA 0.341 4.799 4.460 -0.004 0.000 0.232 18 C C 2.620 177.646 174.990 0.060 0.000 2.248 18 C CA 0.115 59.235 59.018 0.170 0.000 1.528 18 C CB -0.319 27.515 27.740 0.157 0.000 1.255 18 C HN 0.307 nan 8.230 nan 0.000 0.775 19 R N 2.360 122.851 120.500 -0.016 0.000 2.057 19 R HA -0.093 4.245 4.340 -0.004 0.000 0.229 19 R C 2.390 178.633 176.300 -0.095 0.000 1.136 19 R CA 2.006 58.069 56.100 -0.062 0.000 0.952 19 R CB -0.512 29.744 30.300 -0.073 0.000 0.848 19 R HN 0.696 nan 8.270 nan 0.000 0.430 20 S N 0.616 116.263 115.700 -0.088 0.000 2.383 20 S HA -0.004 4.464 4.470 -0.004 0.000 0.227 20 S C -1.075 173.403 174.600 -0.204 0.000 1.026 20 S CA 0.633 58.758 58.200 -0.126 0.000 0.981 20 S CB -1.061 62.096 63.200 -0.072 0.000 0.818 20 S HN 0.119 nan 8.310 nan 0.000 0.472 21 P HA 0.071 nan 4.420 nan 0.000 0.218 21 P C 1.392 178.609 177.300 -0.138 0.000 1.149 21 P CA 0.766 63.759 63.100 -0.179 0.000 0.817 21 P CB -0.147 31.525 31.700 -0.047 0.000 0.785 22 I N -0.411 120.102 120.570 -0.095 0.000 2.142 22 I HA -0.252 3.916 4.170 -0.004 0.000 0.240 22 I C 2.356 178.328 176.117 -0.241 0.000 1.078 22 I CA 1.586 62.840 61.300 -0.077 0.000 1.343 22 I CB -0.951 37.061 38.000 0.019 0.000 1.046 22 I HN -0.083 nan 8.210 nan 0.000 0.405 23 A N 0.223 122.797 122.820 -0.411 0.000 1.908 23 A HA -0.282 4.036 4.320 -0.004 0.000 0.218 23 A C 2.336 179.300 177.584 -1.035 0.000 1.181 23 A CA 2.042 53.615 52.037 -0.774 0.000 0.627 23 A CB -0.695 17.725 19.000 -0.966 0.000 0.818 23 A HN 0.528 nan 8.150 nan 0.000 0.445 24 E N -0.174 119.539 120.200 -0.811 0.000 2.051 24 E HA -0.131 4.217 4.350 -0.004 0.000 0.192 24 E C 2.178 178.676 176.600 -0.170 0.000 0.991 24 E CA 1.054 57.191 56.400 -0.437 0.000 0.799 24 E CB -0.252 29.329 29.700 -0.199 0.000 0.748 24 E HN 0.524 nan 8.360 nan 0.000 0.449 25 A N 0.584 123.317 122.820 -0.145 0.000 1.930 25 A HA -0.112 4.206 4.320 -0.004 0.000 0.217 25 A C 2.397 179.951 177.584 -0.049 0.000 1.175 25 A CA 1.323 53.333 52.037 -0.045 0.000 0.627 25 A CB -0.581 18.414 19.000 -0.009 0.000 0.815 25 A HN 0.226 nan 8.150 nan 0.000 0.443 26 V N -1.374 118.472 119.914 -0.114 0.000 2.307 26 V HA -0.219 3.898 4.120 -0.004 0.000 0.245 26 V C 2.249 178.275 176.094 -0.113 0.000 1.045 26 V CA 2.110 64.334 62.300 -0.127 0.000 1.024 26 V CB -0.902 30.764 31.823 -0.262 0.000 0.651 26 V HN 0.615 nan 8.190 nan 0.000 0.449 27 F N 1.034 120.817 119.950 -0.279 0.000 2.095 27 F HA -0.207 4.320 4.527 0.000 0.000 0.298 27 F C 2.657 178.375 175.800 -0.137 0.000 1.104 27 F CA 2.244 60.127 58.000 -0.196 0.000 1.232 27 F CB -0.333 38.602 39.000 -0.109 0.000 0.987 27 F HN -0.075 nan 8.300 nan 0.000 0.475 28 R N 0.327 120.842 120.500 0.026 0.000 2.096 28 R HA -0.265 4.072 4.340 -0.004 0.000 0.240 28 R C 2.334 178.577 176.300 -0.095 0.000 1.139 28 R CA 2.038 58.129 56.100 -0.014 0.000 0.952 28 R CB -0.348 29.991 30.300 0.066 0.000 0.854 28 R HN 0.165 nan 8.270 nan 0.000 0.436 29 K N 0.639 120.991 120.400 -0.080 0.000 2.057 29 K HA -0.113 4.205 4.320 -0.004 0.000 0.207 29 K C 1.959 178.481 176.600 -0.131 0.000 1.049 29 K CA 1.513 57.757 56.287 -0.072 0.000 0.931 29 K CB -0.341 32.141 32.500 -0.030 0.000 0.714 29 K HN 0.228 nan 8.250 nan 0.000 0.440 30 L N 0.371 121.465 121.223 -0.216 0.000 2.046 30 L HA -0.142 4.196 4.340 -0.004 0.000 0.208 30 L C 2.314 178.998 176.870 -0.310 0.000 1.077 30 L CA 1.288 55.971 54.840 -0.262 0.000 0.747 30 L CB -0.568 41.294 42.059 -0.329 0.000 0.896 30 L HN 0.189 nan 8.230 nan 0.000 0.432 31 V N -5.063 114.587 119.914 -0.440 0.000 2.719 31 V HA -0.120 3.997 4.120 -0.004 0.000 0.252 31 V C 2.261 178.269 176.094 -0.143 0.000 1.065 31 V CA 1.662 63.752 62.300 -0.349 0.000 1.086 31 V CB -0.902 30.605 31.823 -0.526 0.000 0.700 31 V HN 0.320 nan 8.190 nan 0.000 0.467 32 T N 0.816 115.303 114.554 -0.112 0.000 2.708 32 T HA -0.177 4.170 4.350 -0.004 0.000 0.266 32 T C 1.646 176.316 174.700 -0.050 0.000 1.037 32 T CA 2.052 64.123 62.100 -0.048 0.000 1.146 32 T CB -0.535 68.317 68.868 -0.027 0.000 0.865 32 T HN 0.547 nan 8.240 nan 0.000 0.435 33 D N 0.946 121.304 120.400 -0.069 0.000 2.133 33 D HA -0.097 4.540 4.640 -0.004 0.000 0.195 33 D C 2.127 178.387 176.300 -0.066 0.000 0.997 33 D CA 1.141 55.104 54.000 -0.061 0.000 0.840 33 D CB -0.276 40.483 40.800 -0.068 0.000 0.947 33 D HN 0.298 nan 8.370 nan 0.000 0.452 34 E N 0.119 120.264 120.200 -0.092 0.000 2.427 34 E HA 0.006 4.353 4.350 -0.004 0.000 0.196 34 E C 0.342 176.899 176.600 -0.072 0.000 1.028 34 E CA 0.170 56.510 56.400 -0.099 0.000 0.864 34 E CB 0.025 29.638 29.700 -0.146 0.000 0.813 34 E HN 0.219 nan 8.360 nan 0.000 0.514 35 K N -1.418 118.957 120.400 -0.043 0.000 3.339 35 K HA -0.162 4.155 4.320 -0.004 0.000 0.299 35 K C 0.440 177.050 176.600 0.018 0.000 1.270 35 K CA 0.748 57.027 56.287 -0.012 0.000 0.875 35 K CB -2.314 30.176 32.500 -0.017 0.000 1.298 35 K HN 0.199 nan 8.250 nan 0.000 0.485 36 V N -2.224 117.714 119.914 0.041 0.000 3.271 36 V HA 0.088 4.205 4.120 -0.004 0.000 0.327 36 V C 1.810 178.071 176.094 0.278 0.000 1.389 36 V CA 0.754 63.144 62.300 0.149 0.000 1.156 36 V CB 0.864 32.804 31.823 0.195 0.000 1.103 36 V HN 0.340 nan 8.190 nan 0.000 0.453 37 S N 0.297 116.102 115.700 0.175 0.000 2.419 37 S HA -0.234 4.233 4.470 -0.004 0.000 0.233 37 S C 1.405 176.157 174.600 0.255 0.000 1.016 37 S CA 1.702 60.030 58.200 0.213 0.000 0.974 37 S CB -0.542 62.722 63.200 0.106 0.000 0.786 37 S HN 0.586 nan 8.310 nan 0.000 0.492 38 D N 2.119 122.626 120.400 0.178 0.000 2.264 38 D HA 0.005 4.643 4.640 -0.004 0.000 0.208 38 D C 1.175 177.552 176.300 0.127 0.000 0.966 38 D CA 0.807 54.887 54.000 0.133 0.000 0.864 38 D CB -0.614 40.236 40.800 0.084 0.000 0.933 38 D HN 0.715 nan 8.370 nan 0.000 0.499 39 N N -1.083 117.712 118.700 0.158 0.000 2.383 39 N HA 0.044 4.782 4.740 -0.004 0.000 0.192 39 N C -0.456 174.949 175.510 -0.176 0.000 1.141 39 N CA -0.128 52.920 53.050 -0.002 0.000 0.851 39 N CB 0.335 38.808 38.487 -0.025 0.000 0.976 39 N HN 0.105 nan 8.380 nan 0.000 0.465 40 W N 0.620 122.009 121.300 0.148 0.000 2.785 40 W HA 0.624 5.280 4.660 -0.008 0.000 0.333 40 W C -0.991 175.641 176.519 0.188 0.000 1.062 40 W CA -0.828 56.641 57.345 0.208 0.000 1.233 40 W CB 1.273 30.912 29.460 0.298 0.000 1.413 40 W HN -0.275 nan 8.180 nan 0.000 0.489 41 A N 4.416 127.493 122.820 0.428 0.000 2.287 41 A HA 0.879 5.197 4.320 -0.004 0.000 0.317 41 A C -1.101 176.774 177.584 0.486 0.000 1.220 41 A CA -0.555 51.690 52.037 0.348 0.000 0.835 41 A CB 0.359 19.464 19.000 0.174 0.000 1.180 41 A HN 0.628 nan 8.150 nan 0.000 0.500 42 I N 2.059 122.889 120.570 0.432 0.000 2.533 42 I HA 0.503 4.670 4.170 -0.004 0.000 0.290 42 I C -0.787 175.509 176.117 0.299 0.000 1.056 42 I CA -0.293 61.239 61.300 0.386 0.000 1.057 42 I CB 2.409 40.669 38.000 0.433 0.000 1.240 42 I HN 0.701 nan 8.210 nan 0.000 0.423 43 D N 2.675 123.178 120.400 0.172 0.000 2.677 43 D HA 0.675 5.312 4.640 -0.004 0.000 0.298 43 D C -1.421 174.857 176.300 -0.038 0.000 1.250 43 D CA -0.151 53.911 54.000 0.103 0.000 0.888 43 D CB 2.314 43.216 40.800 0.169 0.000 1.397 43 D HN 0.510 nan 8.370 nan 0.000 0.461 44 S N -0.657 114.990 115.700 -0.088 0.000 2.588 44 S HA 0.901 5.368 4.470 -0.004 0.000 0.275 44 S C -0.963 173.596 174.600 -0.068 0.000 1.130 44 S CA -0.401 57.703 58.200 -0.159 0.000 0.855 44 S CB 1.493 64.523 63.200 -0.284 0.000 1.116 44 S HN 0.788 nan 8.310 nan 0.000 0.472 45 S N 0.396 116.046 115.700 -0.083 0.000 2.672 45 S HA 0.910 5.377 4.470 -0.004 0.000 0.271 45 S C -0.790 173.774 174.600 -0.061 0.000 1.171 45 S CA -0.678 57.509 58.200 -0.023 0.000 0.817 45 S CB 0.834 63.997 63.200 -0.061 0.000 1.150 45 S HN 1.917 nan 8.310 nan 0.000 0.478 46 A N 0.350 123.133 122.820 -0.062 0.000 2.337 46 A HA 0.786 5.103 4.320 -0.004 0.000 0.331 46 A C 0.822 178.327 177.584 -0.132 0.000 1.137 46 A CA -0.781 51.195 52.037 -0.103 0.000 0.807 46 A CB 1.088 20.018 19.000 -0.118 0.000 1.250 46 A HN 1.050 nan 8.150 nan 0.000 0.468 47 V N 1.276 121.096 119.914 -0.157 0.000 2.358 47 V HA -0.100 4.017 4.120 -0.004 0.000 0.246 47 V C 1.652 177.590 176.094 -0.260 0.000 1.047 47 V CA 2.295 64.499 62.300 -0.160 0.000 1.035 47 V CB -0.681 31.060 31.823 -0.137 0.000 0.658 47 V HN 0.987 nan 8.190 nan 0.000 0.452 48 S N 0.820 116.253 115.700 -0.447 0.000 2.693 48 S HA 0.246 4.714 4.470 -0.004 0.000 0.276 48 S C 0.377 174.678 174.600 -0.498 0.000 1.192 48 S CA 0.015 57.776 58.200 -0.732 0.000 0.994 48 S CB 1.432 63.606 63.200 -1.709 0.000 1.012 48 S HN 0.518 nan 8.310 nan 0.000 0.550 49 D N -0.980 119.137 120.400 -0.472 0.000 2.402 49 D HA 0.070 4.708 4.640 -0.004 0.000 0.216 49 D C 0.694 176.968 176.300 -0.045 0.000 1.128 49 D CA -0.326 53.563 54.000 -0.185 0.000 0.833 49 D CB -0.329 40.424 40.800 -0.078 0.000 0.971 49 D HN 0.593 nan 8.370 nan 0.000 0.503 50 W N 1.389 122.685 121.300 -0.007 0.000 2.358 50 W HA 0.008 4.668 4.660 -0.001 0.000 0.303 50 W C 0.761 177.272 176.519 -0.014 0.000 1.208 50 W CA 0.689 58.026 57.345 -0.013 0.000 1.274 50 W CB -1.262 28.182 29.460 -0.027 0.000 1.138 50 W HN 0.170 nan 8.180 nan 0.000 0.515 51 N N -0.612 118.191 118.700 0.172 0.000 2.235 51 N HA 0.100 4.837 4.740 -0.004 0.000 0.209 51 N C -0.085 175.462 175.510 0.061 0.000 1.122 51 N CA -0.234 52.881 53.050 0.109 0.000 0.845 51 N CB 0.579 39.119 38.487 0.089 0.000 1.004 51 N HN -0.316 nan 8.380 nan 0.000 0.499 52 V N 0.895 120.837 119.914 0.046 0.000 2.644 52 V HA 0.032 4.149 4.120 -0.004 0.000 0.305 52 V C 1.542 177.645 176.094 0.015 0.000 1.053 52 V CA 1.349 63.660 62.300 0.018 0.000 1.186 52 V CB 0.275 32.105 31.823 0.013 0.000 0.895 52 V HN 0.648 nan 8.190 nan 0.000 0.490 53 G N 4.359 113.154 108.800 -0.009 0.000 2.205 53 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.261 53 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.261 53 G C 0.349 175.245 174.900 -0.008 0.000 0.980 53 G CA 0.223 45.314 45.100 -0.015 0.000 0.632 53 G HN 0.636 nan 8.290 nan 0.000 0.533 54 R N 1.522 122.028 120.500 0.010 0.000 2.410 54 R HA 0.452 4.790 4.340 -0.004 0.000 0.288 54 R C -2.004 174.314 176.300 0.030 0.000 1.051 54 R CA -1.401 54.715 56.100 0.027 0.000 1.021 54 R CB 1.208 31.537 30.300 0.049 0.000 1.032 54 R HN 0.217 nan 8.270 nan 0.000 0.481 55 P HA 0.209 nan 4.420 nan 0.000 0.277 55 P C -2.572 174.778 177.300 0.083 0.000 1.271 55 P CA -1.548 61.584 63.100 0.053 0.000 0.795 55 P CB -0.201 31.523 31.700 0.040 0.000 1.101 56 P HA 0.051 nan 4.420 nan 0.000 0.272 56 P C 0.041 177.398 177.300 0.095 0.000 1.240 56 P CA 0.088 63.255 63.100 0.113 0.000 0.791 56 P CB 0.066 31.832 31.700 0.111 0.000 0.978 57 D N 1.747 122.224 120.400 0.129 0.000 2.525 57 D HA -0.053 4.584 4.640 -0.004 0.000 0.235 57 D C -1.356 174.949 176.300 0.008 0.000 1.137 57 D CA -1.004 53.065 54.000 0.115 0.000 0.868 57 D CB 0.528 41.465 40.800 0.227 0.000 1.180 57 D HN 0.116 nan 8.370 nan 0.000 0.465 58 P HA -0.122 nan 4.420 nan 0.000 0.217 58 P C 1.100 178.288 177.300 -0.187 0.000 1.148 58 P CA 1.249 64.298 63.100 -0.085 0.000 0.828 58 P CB 0.187 31.842 31.700 -0.075 0.000 0.783 59 R N -0.563 119.727 120.500 -0.350 0.000 2.115 59 R HA 0.002 4.340 4.340 -0.004 0.000 0.230 59 R C 2.304 178.211 176.300 -0.656 0.000 1.111 59 R CA 1.357 57.050 56.100 -0.679 0.000 0.976 59 R CB -0.933 28.577 30.300 -1.317 0.000 0.870 59 R HN 0.154 nan 8.270 nan 0.000 0.445 60 A N 0.667 123.281 122.820 -0.343 0.000 1.873 60 A HA -0.093 4.224 4.320 -0.004 0.000 0.215 60 A C 2.331 179.922 177.584 0.013 0.000 1.186 60 A CA 1.215 53.283 52.037 0.051 0.000 0.616 60 A CB -0.541 18.599 19.000 0.234 0.000 0.823 60 A HN 0.096 nan 8.150 nan 0.000 0.442 61 V N 0.293 120.194 119.914 -0.022 0.000 2.287 61 V HA -0.265 3.853 4.120 -0.004 0.000 0.248 61 V C 2.833 178.901 176.094 -0.044 0.000 1.053 61 V CA 2.485 64.775 62.300 -0.016 0.000 1.027 61 V CB -0.930 30.883 31.823 -0.015 0.000 0.646 61 V HN 0.586 nan 8.190 nan 0.000 0.447 62 S N -1.084 114.560 115.700 -0.092 0.000 2.370 62 S HA -0.282 4.185 4.470 -0.004 0.000 0.226 62 S C 2.064 176.606 174.600 -0.098 0.000 1.033 62 S CA 1.635 59.773 58.200 -0.103 0.000 1.011 62 S CB -0.826 62.292 63.200 -0.136 0.000 0.852 62 S HN 0.734 nan 8.310 nan 0.000 0.457 63 C N 2.041 121.289 119.300 -0.087 0.000 2.413 63 C HA -0.053 4.405 4.460 -0.004 0.000 0.276 63 C C 2.474 177.447 174.990 -0.028 0.000 1.236 63 C CA 0.761 59.759 59.018 -0.032 0.000 1.735 63 C CB -1.608 26.181 27.740 0.081 0.000 2.031 63 C HN 0.580 nan 8.230 nan 0.000 0.474 64 L N 0.386 121.615 121.223 0.009 0.000 2.017 64 L HA -0.151 4.187 4.340 -0.004 0.000 0.208 64 L C 3.011 179.876 176.870 -0.008 0.000 1.073 64 L CA 2.081 56.938 54.840 0.027 0.000 0.745 64 L CB -0.859 41.239 42.059 0.065 0.000 0.894 64 L HN 0.398 nan 8.230 nan 0.000 0.432 65 R N 0.716 121.195 120.500 -0.034 0.000 2.103 65 R HA -0.213 4.125 4.340 -0.004 0.000 0.242 65 R C 1.947 178.183 176.300 -0.107 0.000 1.142 65 R CA 2.157 58.225 56.100 -0.054 0.000 0.960 65 R CB -0.364 29.902 30.300 -0.057 0.000 0.858 65 R HN 0.504 nan 8.270 nan 0.000 0.439 66 N N -0.946 117.648 118.700 -0.175 0.000 2.334 66 N HA -0.171 4.567 4.740 -0.004 0.000 0.187 66 N C 0.688 175.903 175.510 -0.493 0.000 1.016 66 N CA 0.790 53.642 53.050 -0.330 0.000 0.879 66 N CB -0.028 38.200 38.487 -0.432 0.000 0.965 66 N HN 0.385 nan 8.380 nan 0.000 0.438 67 H N -1.073 117.871 119.070 -0.210 0.000 2.542 67 H HA 0.199 4.753 4.556 -0.003 0.000 0.283 67 H C 1.118 176.404 175.328 -0.071 0.000 1.059 67 H CA 0.460 56.400 56.048 -0.180 0.000 1.162 67 H CB 0.783 30.324 29.762 -0.369 0.000 1.539 67 H HN 0.249 nan 8.280 nan 0.000 0.543 68 G N 1.694 110.493 108.800 -0.002 0.000 2.176 68 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.252 68 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.252 68 G C 0.042 174.960 174.900 0.030 0.000 1.024 68 G CA 0.239 45.344 45.100 0.008 0.000 0.755 68 G HN 0.349 nan 8.290 nan 0.000 0.507 69 I N 0.396 120.992 120.570 0.043 0.000 2.740 69 I HA 0.723 4.891 4.170 -0.004 0.000 0.303 69 I C 0.406 176.546 176.117 0.039 0.000 1.044 69 I CA -0.449 60.884 61.300 0.055 0.000 1.064 69 I CB 2.372 40.433 38.000 0.102 0.000 1.249 69 I HN 0.393 nan 8.210 nan 0.000 0.433 70 S N 2.016 117.739 115.700 0.037 0.000 2.625 70 S HA 0.730 5.197 4.470 -0.004 0.000 0.271 70 S C -0.871 173.754 174.600 0.043 0.000 1.161 70 S CA -0.712 57.508 58.200 0.034 0.000 0.820 70 S CB 2.328 65.542 63.200 0.024 0.000 1.137 70 S HN 0.649 nan 8.310 nan 0.000 0.470 71 T N -0.602 113.982 114.554 0.050 0.000 2.956 71 T HA 0.676 5.023 4.350 -0.004 0.000 0.312 71 T C 0.124 174.871 174.700 0.079 0.000 1.151 71 T CA 0.030 62.171 62.100 0.068 0.000 1.024 71 T CB 1.424 70.337 68.868 0.074 0.000 1.140 71 T HN 1.376 nan 8.240 nan 0.000 0.473 72 A N 2.686 125.559 122.820 0.090 0.000 2.345 72 A HA 0.282 4.599 4.320 -0.004 0.000 0.225 72 A C 0.536 178.176 177.584 0.093 0.000 1.243 72 A CA 0.103 52.185 52.037 0.076 0.000 0.875 72 A CB -0.836 18.199 19.000 0.059 0.000 0.929 72 A HN 0.924 nan 8.150 nan 0.000 0.502 73 H N 1.355 120.445 119.070 0.033 0.000 2.897 73 H HA 0.352 4.905 4.556 -0.004 0.000 0.347 73 H C -0.074 175.271 175.328 0.030 0.000 1.068 73 H CA 1.050 57.118 56.048 0.034 0.000 1.426 73 H CB 0.392 30.174 29.762 0.033 0.000 1.410 73 H HN 0.226 nan 8.280 nan 0.000 0.597 74 K N 3.112 123.212 120.400 -0.501 0.000 2.259 74 K HA 0.584 4.901 4.320 -0.004 0.000 0.249 74 K C -0.724 175.564 176.600 -0.520 0.000 0.942 74 K CA -1.080 55.015 56.287 -0.321 0.000 0.816 74 K CB 2.056 34.448 32.500 -0.180 0.000 1.155 74 K HN 0.697 nan 8.250 nan 0.000 0.428 75 A N 2.544 125.280 122.820 -0.139 0.000 2.511 75 A HA 0.202 4.520 4.320 -0.004 0.000 0.242 75 A C -0.054 177.511 177.584 -0.033 0.000 1.069 75 A CA 0.126 52.165 52.037 0.004 0.000 0.763 75 A CB -0.059 18.977 19.000 0.060 0.000 1.001 75 A HN 0.888 nan 8.150 nan 0.000 0.498 76 R N 1.791 122.309 120.500 0.030 0.000 2.740 76 R HA 0.547 4.885 4.340 -0.004 0.000 0.273 76 R C -0.764 175.537 176.300 0.003 0.000 0.998 76 R CA -0.791 55.311 56.100 0.005 0.000 0.900 76 R CB 1.073 31.375 30.300 0.004 0.000 1.223 76 R HN 0.708 nan 8.270 nan 0.000 0.466 77 Q N 2.111 121.899 119.800 -0.020 0.000 2.327 77 Q HA 0.220 4.557 4.340 -0.004 0.000 0.254 77 Q C -0.185 175.799 176.000 -0.026 0.000 0.952 77 Q CA -0.589 55.188 55.803 -0.043 0.000 0.884 77 Q CB 1.082 29.787 28.738 -0.055 0.000 1.224 77 Q HN 0.651 nan 8.270 nan 0.000 0.422 78 I N 2.700 123.242 120.570 -0.046 0.000 2.813 78 I HA -0.034 4.133 4.170 -0.004 0.000 0.287 78 I C 0.088 176.215 176.117 0.017 0.000 1.196 78 I CA 0.575 61.843 61.300 -0.054 0.000 1.421 78 I CB 0.652 38.588 38.000 -0.107 0.000 1.365 78 I HN 0.770 nan 8.210 nan 0.000 0.591 79 T N 2.679 117.257 114.554 0.040 0.000 2.940 79 T HA 0.402 4.749 4.350 -0.004 0.000 0.288 79 T C 0.760 175.581 174.700 0.201 0.000 1.045 79 T CA -0.892 61.267 62.100 0.098 0.000 1.018 79 T CB 1.671 70.583 68.868 0.074 0.000 1.151 79 T HN 0.627 nan 8.240 nan 0.000 0.529 80 K N 0.212 120.734 120.400 0.203 0.000 2.113 80 K HA -0.151 4.167 4.320 -0.004 0.000 0.208 80 K C 1.962 178.708 176.600 0.244 0.000 1.047 80 K CA 1.764 58.205 56.287 0.256 0.000 0.928 80 K CB -0.162 32.408 32.500 0.116 0.000 0.716 80 K HN 0.613 nan 8.250 nan 0.000 0.446 81 E N 0.908 121.195 120.200 0.147 0.000 2.150 81 E HA -0.151 4.196 4.350 -0.004 0.000 0.193 81 E C 1.484 178.152 176.600 0.114 0.000 0.985 81 E CA 1.039 57.503 56.400 0.106 0.000 0.814 81 E CB -0.093 29.643 29.700 0.061 0.000 0.752 81 E HN 0.226 nan 8.360 nan 0.000 0.466 82 D N -0.143 120.328 120.400 0.119 0.000 2.133 82 D HA -0.177 4.460 4.640 -0.004 0.000 0.195 82 D C 1.548 177.889 176.300 0.068 0.000 0.997 82 D CA 0.982 55.065 54.000 0.138 0.000 0.840 82 D CB -0.251 40.521 40.800 -0.046 0.000 0.947 82 D HN 0.230 nan 8.370 nan 0.000 0.452 83 F N 1.160 121.174 119.950 0.107 0.000 2.269 83 F HA -0.054 4.470 4.527 -0.006 0.000 0.301 83 F C 2.449 178.275 175.800 0.043 0.000 1.082 83 F CA 0.780 58.819 58.000 0.066 0.000 1.360 83 F CB -0.345 38.672 39.000 0.027 0.000 1.041 83 F HN -0.078 nan 8.300 nan 0.000 0.512 84 A N -1.295 121.638 122.820 0.189 0.000 2.123 84 A HA 0.009 4.327 4.320 -0.004 0.000 0.214 84 A C 2.019 179.612 177.584 0.014 0.000 1.152 84 A CA 1.688 53.776 52.037 0.085 0.000 0.728 84 A CB -0.665 18.372 19.000 0.060 0.000 0.814 84 A HN 0.313 nan 8.150 nan 0.000 0.464 85 T N -1.423 113.122 114.554 -0.014 0.000 3.071 85 T HA 0.313 4.661 4.350 -0.004 0.000 0.239 85 T C 0.062 174.606 174.700 -0.259 0.000 0.997 85 T CA 0.037 62.029 62.100 -0.179 0.000 1.134 85 T CB -0.101 68.589 68.868 -0.297 0.000 0.928 85 T HN 0.225 nan 8.240 nan 0.000 0.453 86 F N 2.516 122.430 119.950 -0.060 0.000 2.384 86 F HA 0.287 4.808 4.527 -0.009 0.000 0.338 86 F C 1.352 177.104 175.800 -0.081 0.000 1.103 86 F CA -0.747 57.215 58.000 -0.064 0.000 1.157 86 F CB 0.772 39.712 39.000 -0.100 0.000 1.167 86 F HN 0.002 nan 8.300 nan 0.000 0.529 87 D N 1.226 121.685 120.400 0.098 0.000 2.149 87 D HA -0.137 4.501 4.640 -0.004 0.000 0.201 87 D C -0.373 175.771 176.300 -0.261 0.000 0.972 87 D CA 1.724 55.648 54.000 -0.127 0.000 0.835 87 D CB 0.035 40.730 40.800 -0.175 0.000 0.966 87 D HN 0.330 nan 8.370 nan 0.000 0.476 88 Y N -0.579 119.777 120.300 0.093 0.000 2.442 88 Y HA 0.473 5.022 4.550 -0.002 0.000 0.344 88 Y C -0.073 175.713 175.900 -0.189 0.000 0.976 88 Y CA -0.746 57.346 58.100 -0.013 0.000 1.040 88 Y CB 2.159 40.621 38.460 0.004 0.000 1.228 88 Y HN -0.313 nan 8.280 nan 0.000 0.451 89 I N 5.080 125.621 120.570 -0.047 0.000 2.411 89 I HA 0.329 4.497 4.170 -0.004 0.000 0.284 89 I C -1.160 174.838 176.117 -0.199 0.000 1.012 89 I CA -0.486 60.679 61.300 -0.226 0.000 1.119 89 I CB 1.081 38.953 38.000 -0.213 0.000 1.261 89 I HN 0.404 nan 8.210 nan 0.000 0.448 90 L N 6.756 127.762 121.223 -0.363 0.000 2.280 90 L HA 0.495 4.832 4.340 -0.004 0.000 0.287 90 L C 0.111 176.900 176.870 -0.136 0.000 1.023 90 L CA -0.606 54.072 54.840 -0.271 0.000 0.819 90 L CB 1.143 42.895 42.059 -0.511 0.000 1.212 90 L HN 0.702 nan 8.230 nan 0.000 0.420 91 C N 2.017 121.282 119.300 -0.060 0.000 2.564 91 C HA 0.603 5.060 4.460 -0.004 0.000 0.381 91 C C 1.259 176.242 174.990 -0.011 0.000 1.297 91 C CA -0.811 58.187 59.018 -0.034 0.000 1.846 91 C CB 1.707 29.427 27.740 -0.033 0.000 2.198 91 C HN 0.818 nan 8.230 nan 0.000 0.507 92 M N 1.373 120.964 119.600 -0.014 0.000 2.556 92 M HA 0.228 4.706 4.480 -0.004 0.000 0.264 92 M C 0.141 176.437 176.300 -0.008 0.000 1.163 92 M CA 0.951 56.243 55.300 -0.013 0.000 1.186 92 M CB -1.195 31.390 32.600 -0.024 0.000 1.321 92 M HN 0.991 nan 8.290 nan 0.000 0.485 93 D N -1.242 119.155 120.400 -0.004 0.000 2.636 93 D HA 0.284 4.921 4.640 -0.004 0.000 0.275 93 D C 0.273 176.576 176.300 0.005 0.000 1.130 93 D CA -0.458 53.543 54.000 0.002 0.000 1.031 93 D CB 0.697 41.501 40.800 0.007 0.000 1.451 93 D HN -0.171 nan 8.370 nan 0.000 0.505 94 E N -0.474 119.731 120.200 0.008 0.000 2.106 94 E HA -0.109 4.238 4.350 -0.004 0.000 0.192 94 E C 1.856 178.463 176.600 0.012 0.000 0.984 94 E CA 1.891 58.296 56.400 0.009 0.000 0.806 94 E CB -0.204 29.502 29.700 0.009 0.000 0.750 94 E HN 0.502 nan 8.360 nan 0.000 0.458 95 S N 0.411 116.120 115.700 0.015 0.000 2.383 95 S HA -0.141 4.327 4.470 -0.004 0.000 0.227 95 S C 1.700 176.307 174.600 0.012 0.000 1.026 95 S CA 1.187 59.398 58.200 0.018 0.000 0.981 95 S CB -0.484 62.734 63.200 0.029 0.000 0.818 95 S HN 0.242 nan 8.310 nan 0.000 0.472 96 N N 1.427 120.131 118.700 0.006 0.000 2.084 96 N HA -0.042 4.695 4.740 -0.004 0.000 0.190 96 N C 1.702 177.217 175.510 0.009 0.000 1.030 96 N CA 1.214 54.263 53.050 -0.002 0.000 0.849 96 N CB -0.326 38.154 38.487 -0.011 0.000 1.012 96 N HN 0.207 nan 8.380 nan 0.000 0.423 97 L N 1.793 123.022 121.223 0.011 0.000 2.017 97 L HA -0.106 4.232 4.340 -0.004 0.000 0.208 97 L C 2.104 178.987 176.870 0.021 0.000 1.073 97 L CA 1.578 56.429 54.840 0.018 0.000 0.745 97 L CB -0.342 41.725 42.059 0.013 0.000 0.894 97 L HN 0.056 nan 8.230 nan 0.000 0.432 98 R N -0.551 119.958 120.500 0.014 0.000 2.081 98 R HA -0.151 4.187 4.340 -0.004 0.000 0.235 98 R C 1.938 178.245 176.300 0.011 0.000 1.131 98 R CA 1.474 57.580 56.100 0.011 0.000 0.960 98 R CB -0.585 29.720 30.300 0.009 0.000 0.856 98 R HN 0.434 nan 8.270 nan 0.000 0.436 99 D N 0.893 121.301 120.400 0.013 0.000 2.116 99 D HA -0.171 4.466 4.640 -0.004 0.000 0.193 99 D C 2.003 178.324 176.300 0.034 0.000 0.998 99 D CA 1.206 55.214 54.000 0.013 0.000 0.836 99 D CB -0.232 40.569 40.800 0.003 0.000 0.951 99 D HN 0.181 nan 8.370 nan 0.000 0.449 100 L N 0.729 121.991 121.223 0.065 0.000 2.056 100 L HA -0.131 4.206 4.340 -0.004 0.000 0.207 100 L C 2.152 179.071 176.870 0.081 0.000 1.078 100 L CA 0.744 55.676 54.840 0.153 0.000 0.749 100 L CB -0.388 41.775 42.059 0.173 0.000 0.901 100 L HN -0.010 nan 8.230 nan 0.000 0.433 101 N N 0.279 119.000 118.700 0.036 0.000 2.104 101 N HA -0.179 4.559 4.740 -0.004 0.000 0.190 101 N C 1.951 177.426 175.510 -0.058 0.000 1.024 101 N CA 1.252 54.297 53.050 -0.009 0.000 0.853 101 N CB -0.210 38.277 38.487 0.001 0.000 1.008 101 N HN 0.304 nan 8.380 nan 0.000 0.424 102 R N 1.070 121.544 120.500 -0.044 0.000 2.073 102 R HA -0.028 4.309 4.340 -0.004 0.000 0.234 102 R C 2.110 178.341 176.300 -0.115 0.000 1.134 102 R CA 1.356 57.419 56.100 -0.062 0.000 0.952 102 R CB -0.047 30.233 30.300 -0.034 0.000 0.850 102 R HN 0.221 nan 8.270 nan 0.000 0.433 103 K N 0.017 120.337 120.400 -0.133 0.000 2.097 103 K HA -0.100 4.217 4.320 -0.004 0.000 0.206 103 K C 2.151 178.439 176.600 -0.521 0.000 1.049 103 K CA 1.676 57.826 56.287 -0.229 0.000 0.933 103 K CB -0.041 32.404 32.500 -0.092 0.000 0.717 103 K HN 0.196 nan 8.250 nan 0.000 0.442 104 S N 0.852 116.171 115.700 -0.635 0.000 2.453 104 S HA -0.063 4.404 4.470 -0.004 0.000 0.231 104 S C 1.570 175.959 174.600 -0.350 0.000 1.005 104 S CA 0.870 58.628 58.200 -0.737 0.000 0.949 104 S CB -0.188 62.719 63.200 -0.487 0.000 0.774 104 S HN 0.191 nan 8.310 nan 0.000 0.510 105 N N 1.765 120.328 118.700 -0.228 0.000 2.396 105 N HA 0.034 4.772 4.740 -0.004 0.000 0.180 105 N C 1.548 176.981 175.510 -0.128 0.000 1.028 105 N CA 0.890 53.857 53.050 -0.139 0.000 0.893 105 N CB -0.319 38.111 38.487 -0.096 0.000 0.967 105 N HN 0.633 nan 8.380 nan 0.000 0.440 106 Q N -0.114 119.590 119.800 -0.160 0.000 2.392 106 Q HA 0.097 4.435 4.340 -0.004 0.000 0.203 106 Q C 0.169 176.099 176.000 -0.117 0.000 0.917 106 Q CA -0.023 55.709 55.803 -0.119 0.000 0.939 106 Q CB 0.748 29.422 28.738 -0.106 0.000 1.063 106 Q HN 0.205 nan 8.270 nan 0.000 0.516 107 V N -2.266 117.551 119.914 -0.162 0.000 2.547 107 V HA 0.290 4.408 4.120 -0.004 0.000 0.299 107 V C 0.737 176.785 176.094 -0.075 0.000 1.040 107 V CA -0.871 61.362 62.300 -0.113 0.000 0.913 107 V CB 1.811 33.553 31.823 -0.135 0.000 0.992 107 V HN 0.027 nan 8.190 nan 0.000 0.449 108 K N 2.545 122.922 120.400 -0.038 0.000 2.001 108 K HA 0.011 4.328 4.320 -0.004 0.000 0.208 108 K C 0.242 176.830 176.600 -0.020 0.000 1.048 108 K CA 1.282 57.553 56.287 -0.027 0.000 0.932 108 K CB -0.245 32.246 32.500 -0.015 0.000 0.715 108 K HN 0.749 nan 8.250 nan 0.000 0.437 109 N N 1.168 119.865 118.700 -0.004 0.000 2.609 109 N HA 0.083 4.820 4.740 -0.004 0.000 0.234 109 N C -1.218 174.314 175.510 0.036 0.000 1.001 109 N CA -0.158 52.898 53.050 0.010 0.000 0.926 109 N CB 1.260 39.755 38.487 0.013 0.000 1.130 109 N HN 0.095 nan 8.380 nan 0.000 0.510 110 C N 3.676 122.991 119.300 0.025 0.000 2.176 110 C HA 0.221 4.678 4.460 -0.004 0.000 0.329 110 C C 1.814 176.839 174.990 0.059 0.000 1.113 110 C CA -0.601 58.460 59.018 0.071 0.000 1.562 110 C CB -0.903 26.851 27.740 0.024 0.000 2.040 110 C HN 0.743 nan 8.230 nan 0.000 0.460 111 K N 4.146 124.585 120.400 0.064 0.000 2.167 111 K HA 0.145 4.463 4.320 -0.004 0.000 0.203 111 K C 1.020 177.628 176.600 0.014 0.000 1.052 111 K CA 0.827 57.125 56.287 0.018 0.000 0.956 111 K CB 0.013 32.510 32.500 -0.004 0.000 0.735 111 K HN 0.757 nan 8.250 nan 0.000 0.451 112 A N 2.267 125.131 122.820 0.072 0.000 2.511 112 A HA 0.028 4.346 4.320 -0.004 0.000 0.242 112 A C -0.464 177.143 177.584 0.038 0.000 1.069 112 A CA -0.042 52.025 52.037 0.051 0.000 0.763 112 A CB 0.156 19.215 19.000 0.098 0.000 1.001 112 A HN 0.372 nan 8.150 nan 0.000 0.498 113 K N 3.133 123.516 120.400 -0.028 0.000 2.312 113 K HA 0.414 4.732 4.320 -0.004 0.000 0.287 113 K C -1.031 175.622 176.600 0.088 0.000 1.062 113 K CA -0.097 56.204 56.287 0.025 0.000 0.934 113 K CB 0.152 32.648 32.500 -0.007 0.000 1.027 113 K HN 0.621 nan 8.250 nan 0.000 0.478 114 I N 4.567 125.192 120.570 0.092 0.000 2.312 114 I HA 0.211 4.379 4.170 -0.004 0.000 0.290 114 I C -0.171 175.993 176.117 0.079 0.000 1.008 114 I CA -0.259 61.092 61.300 0.084 0.000 1.226 114 I CB 1.273 39.338 38.000 0.108 0.000 1.371 114 I HN 0.645 nan 8.210 nan 0.000 0.468 115 E N 5.574 125.819 120.200 0.075 0.000 2.393 115 E HA 0.494 4.841 4.350 -0.004 0.000 0.273 115 E C -1.183 175.445 176.600 0.046 0.000 0.918 115 E CA -1.021 55.425 56.400 0.077 0.000 0.773 115 E CB 2.799 32.597 29.700 0.163 0.000 1.275 115 E HN 0.408 nan 8.360 nan 0.000 0.451 116 L N 2.873 124.115 121.223 0.031 0.000 2.410 116 L HA -0.008 4.330 4.340 -0.004 0.000 0.273 116 L C 1.446 178.359 176.870 0.073 0.000 1.144 116 L CA -0.104 54.752 54.840 0.026 0.000 0.863 116 L CB 0.272 42.335 42.059 0.006 0.000 1.140 116 L HN 0.588 nan 8.230 nan 0.000 0.463 117 L N 4.351 125.613 121.223 0.066 0.000 2.021 117 L HA -0.154 4.184 4.340 -0.004 0.000 0.215 117 L C 2.194 179.159 176.870 0.157 0.000 1.074 117 L CA 2.361 57.269 54.840 0.112 0.000 0.760 117 L CB -0.918 41.173 42.059 0.053 0.000 0.889 117 L HN 0.769 nan 8.230 nan 0.000 0.433 118 G N -1.552 107.290 108.800 0.070 0.000 2.501 118 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.220 118 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.220 118 G C 1.556 176.473 174.900 0.029 0.000 1.114 118 G CA 1.057 46.185 45.100 0.047 0.000 0.757 118 G HN 0.645 nan 8.290 nan 0.000 0.559 119 S N -0.569 115.121 115.700 -0.016 0.000 2.474 119 S HA -0.059 4.408 4.470 -0.004 0.000 0.235 119 S C 1.797 176.244 174.600 -0.255 0.000 0.997 119 S CA 0.639 58.745 58.200 -0.157 0.000 0.949 119 S CB -0.491 62.564 63.200 -0.242 0.000 0.766 119 S HN 0.481 nan 8.310 nan 0.000 0.517 120 Y N 1.491 121.815 120.300 0.040 0.000 2.490 120 Y HA 0.316 4.862 4.550 -0.006 0.000 0.281 120 Y C 0.804 176.729 175.900 0.041 0.000 1.174 120 Y CA -0.522 57.614 58.100 0.061 0.000 1.295 120 Y CB -0.096 38.428 38.460 0.107 0.000 1.062 120 Y HN 0.225 nan 8.280 nan 0.000 0.522 121 D N 1.421 121.895 120.400 0.123 0.000 2.382 121 D HA 0.012 4.650 4.640 -0.004 0.000 0.259 121 D C -1.709 174.623 176.300 0.054 0.000 1.224 121 D CA -1.956 52.090 54.000 0.076 0.000 0.894 121 D CB 1.276 42.100 40.800 0.039 0.000 1.127 121 D HN 0.038 nan 8.370 nan 0.000 0.487 122 P HA -0.164 nan 4.420 nan 0.000 0.216 122 P C 0.824 178.139 177.300 0.025 0.000 1.150 122 P CA 1.270 64.394 63.100 0.040 0.000 0.843 122 P CB 0.171 31.894 31.700 0.038 0.000 0.787 123 Q N -0.822 118.991 119.800 0.021 0.000 2.472 123 Q HA 0.013 4.351 4.340 -0.004 0.000 0.208 123 Q C 0.174 176.181 176.000 0.011 0.000 0.958 123 Q CA 0.239 56.051 55.803 0.015 0.000 0.932 123 Q CB -0.277 28.468 28.738 0.012 0.000 1.007 123 Q HN 0.220 nan 8.270 nan 0.000 0.508 124 K N 0.474 120.881 120.400 0.011 0.000 3.129 124 K HA -0.145 4.173 4.320 -0.004 0.000 0.273 124 K C -0.851 175.750 176.600 0.002 0.000 1.123 124 K CA 0.303 56.592 56.287 0.003 0.000 0.800 124 K CB -0.919 31.582 32.500 0.000 0.000 1.238 124 K HN 0.171 nan 8.250 nan 0.000 0.492 125 Q N 0.996 120.799 119.800 0.004 0.000 2.377 125 Q HA 0.114 4.452 4.340 -0.004 0.000 0.249 125 Q C 0.986 176.987 176.000 0.001 0.000 1.005 125 Q CA -0.106 55.698 55.803 0.002 0.000 0.912 125 Q CB 1.313 30.053 28.738 0.002 0.000 1.223 125 Q HN 0.209 nan 8.270 nan 0.000 0.459 126 L N 3.064 124.286 121.223 -0.002 0.000 2.217 126 L HA 0.024 4.361 4.340 -0.004 0.000 0.211 126 L C 0.271 177.139 176.870 -0.002 0.000 1.107 126 L CA 1.389 56.226 54.840 -0.005 0.000 0.783 126 L CB 0.402 42.456 42.059 -0.009 0.000 0.919 126 L HN 0.425 nan 8.230 nan 0.000 0.442 127 I N 0.433 121.001 120.570 -0.002 0.000 2.404 127 I HA 0.246 4.413 4.170 -0.004 0.000 0.293 127 I C -0.273 175.839 176.117 -0.009 0.000 0.992 127 I CA -0.643 60.655 61.300 -0.003 0.000 1.149 127 I CB 1.449 39.449 38.000 -0.001 0.000 1.315 127 I HN -0.126 nan 8.210 nan 0.000 0.446 128 I N 5.669 126.230 120.570 -0.015 0.000 2.337 128 I HA 0.225 4.393 4.170 -0.004 0.000 0.285 128 I C 0.564 176.662 176.117 -0.031 0.000 1.041 128 I CA -0.430 60.853 61.300 -0.029 0.000 1.199 128 I CB 0.664 38.640 38.000 -0.040 0.000 1.370 128 I HN 0.504 nan 8.210 nan 0.000 0.470 129 E N 3.770 123.953 120.200 -0.029 0.000 2.373 129 E HA 0.051 4.399 4.350 -0.004 0.000 0.263 129 E C -0.492 176.080 176.600 -0.046 0.000 1.073 129 E CA -0.612 55.775 56.400 -0.021 0.000 0.894 129 E CB 0.999 30.694 29.700 -0.008 0.000 1.008 129 E HN 0.367 nan 8.360 nan 0.000 0.420 130 D N 2.644 123.034 120.400 -0.017 0.000 2.382 130 D HA 0.010 4.647 4.640 -0.004 0.000 0.259 130 D C -1.570 174.687 176.300 -0.072 0.000 1.224 130 D CA -1.661 52.322 54.000 -0.028 0.000 0.894 130 D CB 0.775 41.606 40.800 0.052 0.000 1.127 130 D HN 0.135 nan 8.370 nan 0.000 0.487 131 P HA -0.041 nan 4.420 nan 0.000 0.257 131 P C 1.042 178.162 177.300 -0.300 0.000 1.281 131 P CA -0.035 62.823 63.100 -0.403 0.000 0.826 131 P CB -0.033 31.090 31.700 -0.962 0.000 1.237 132 Y N 0.996 121.136 120.300 -0.267 0.000 2.207 132 Y HA -0.226 4.322 4.550 -0.004 0.000 0.287 132 Y C 1.267 177.015 175.900 -0.253 0.000 1.156 132 Y CA 1.761 59.726 58.100 -0.224 0.000 1.182 132 Y CB -0.669 37.548 38.460 -0.404 0.000 0.979 132 Y HN -0.141 nan 8.280 nan 0.000 0.521 133 Y N -0.003 120.347 120.300 0.083 0.000 2.470 133 Y HA 0.287 4.834 4.550 -0.005 0.000 0.284 133 Y C 1.365 177.267 175.900 0.003 0.000 1.188 133 Y CA -0.074 58.033 58.100 0.011 0.000 1.269 133 Y CB -0.430 38.080 38.460 0.084 0.000 1.094 133 Y HN 0.060 nan 8.280 nan 0.000 0.518 134 G N 0.136 108.998 108.800 0.103 0.000 2.736 134 G HA2 0.349 4.306 3.960 -0.004 0.000 0.229 134 G HA3 0.349 4.306 3.960 -0.004 0.000 0.229 134 G C -0.273 174.711 174.900 0.140 0.000 1.380 134 G CA -0.618 44.545 45.100 0.107 0.000 1.040 134 G HN 0.249 nan 8.290 nan 0.000 0.568 135 N N -1.847 116.946 118.700 0.155 0.000 3.184 135 N HA 0.238 4.976 4.740 -0.004 0.000 0.353 135 N C 0.258 175.905 175.510 0.228 0.000 1.441 135 N CA -0.505 52.630 53.050 0.141 0.000 0.723 135 N CB 0.084 38.610 38.487 0.065 0.000 1.547 135 N HN 0.184 nan 8.380 nan 0.000 0.624 136 D N -0.248 120.212 120.400 0.099 0.000 2.149 136 D HA -0.064 4.574 4.640 -0.004 0.000 0.198 136 D C 1.460 177.857 176.300 0.163 0.000 0.990 136 D CA 1.392 55.442 54.000 0.083 0.000 0.839 136 D CB -0.292 40.502 40.800 -0.010 0.000 0.948 136 D HN 0.505 nan 8.370 nan 0.000 0.460 137 S N 0.455 116.228 115.700 0.122 0.000 2.383 137 S HA -0.140 4.328 4.470 -0.004 0.000 0.227 137 S C 1.375 176.050 174.600 0.125 0.000 1.026 137 S CA 1.115 59.379 58.200 0.106 0.000 0.981 137 S CB -0.241 62.999 63.200 0.068 0.000 0.818 137 S HN 0.329 nan 8.310 nan 0.000 0.472 138 D N 0.861 121.342 120.400 0.135 0.000 2.144 138 D HA -0.051 4.586 4.640 -0.004 0.000 0.199 138 D C 1.329 177.643 176.300 0.023 0.000 0.984 138 D CA 0.908 54.942 54.000 0.057 0.000 0.834 138 D CB -0.254 40.545 40.800 -0.001 0.000 0.955 138 D HN 0.321 nan 8.370 nan 0.000 0.465 139 F N 0.736 120.707 119.950 0.035 0.000 2.186 139 F HA -0.057 4.468 4.527 -0.003 0.000 0.299 139 F C 2.399 178.249 175.800 0.084 0.000 1.090 139 F CA 0.847 58.877 58.000 0.049 0.000 1.307 139 F CB -0.301 38.719 39.000 0.032 0.000 1.019 139 F HN -0.142 nan 8.300 nan 0.000 0.489 140 E N 0.559 120.912 120.200 0.254 0.000 2.110 140 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 140 E C 2.140 178.850 176.600 0.183 0.000 0.988 140 E CA 1.221 57.750 56.400 0.215 0.000 0.804 140 E CB -0.429 29.369 29.700 0.163 0.000 0.745 140 E HN 0.161 nan 8.360 nan 0.000 0.458 141 V N -0.287 119.696 119.914 0.115 0.000 2.343 141 V HA -0.241 3.877 4.120 -0.004 0.000 0.247 141 V C 2.391 178.511 176.094 0.044 0.000 1.051 141 V CA 1.588 63.929 62.300 0.067 0.000 1.036 141 V CB -0.469 31.375 31.823 0.035 0.000 0.654 141 V HN 0.190 nan 8.190 nan 0.000 0.451 142 V N -0.841 119.089 119.914 0.026 0.000 2.343 142 V HA -0.307 3.810 4.120 -0.004 0.000 0.247 142 V C 2.202 178.296 176.094 -0.001 0.000 1.051 142 V CA 2.524 64.813 62.300 -0.018 0.000 1.036 142 V CB -0.756 31.017 31.823 -0.083 0.000 0.654 142 V HN 0.687 nan 8.190 nan 0.000 0.451 143 Y N 0.916 121.191 120.300 -0.042 0.000 2.128 143 Y HA -0.275 4.274 4.550 -0.003 0.000 0.284 143 Y C 2.734 178.560 175.900 -0.123 0.000 1.154 143 Y CA 1.970 60.017 58.100 -0.089 0.000 1.149 143 Y CB -0.204 38.201 38.460 -0.092 0.000 0.976 143 Y HN 0.207 nan 8.280 nan 0.000 0.505 144 Q N 0.489 120.284 119.800 -0.008 0.000 2.135 144 Q HA -0.238 4.100 4.340 -0.004 0.000 0.204 144 Q C 2.179 178.098 176.000 -0.136 0.000 0.981 144 Q CA 1.975 57.729 55.803 -0.082 0.000 0.856 144 Q CB -0.464 28.305 28.738 0.051 0.000 0.902 144 Q HN 0.703 nan 8.270 nan 0.000 0.425 145 Q N -0.497 119.244 119.800 -0.098 0.000 2.016 145 Q HA -0.123 4.214 4.340 -0.004 0.000 0.200 145 Q C 2.459 178.378 176.000 -0.135 0.000 0.978 145 Q CA 1.492 57.243 55.803 -0.086 0.000 0.833 145 Q CB -0.165 28.540 28.738 -0.056 0.000 0.895 145 Q HN 0.391 nan 8.270 nan 0.000 0.427 146 C N 0.469 119.647 119.300 -0.203 0.000 2.398 146 C HA -0.173 4.284 4.460 -0.004 0.000 0.276 146 C C 2.623 177.437 174.990 -0.293 0.000 1.222 146 C CA 0.575 59.437 59.018 -0.260 0.000 1.746 146 C CB -1.081 26.461 27.740 -0.330 0.000 2.039 146 C HN 0.506 nan 8.230 nan 0.000 0.470 147 L N 2.442 123.405 121.223 -0.432 0.000 1.989 147 L HA -0.177 4.160 4.340 -0.004 0.000 0.211 147 L C 2.894 179.652 176.870 -0.187 0.000 1.071 147 L CA 2.369 56.976 54.840 -0.388 0.000 0.749 147 L CB -0.835 40.910 42.059 -0.523 0.000 0.890 147 L HN 0.436 nan 8.230 nan 0.000 0.431 148 R N -1.388 119.028 120.500 -0.140 0.000 2.092 148 R HA -0.125 4.213 4.340 -0.004 0.000 0.231 148 R C 2.219 178.518 176.300 -0.001 0.000 1.119 148 R CA 1.671 57.739 56.100 -0.053 0.000 0.970 148 R CB -1.724 28.557 30.300 -0.032 0.000 0.864 148 R HN 0.426 nan 8.270 nan 0.000 0.440 149 C N 0.895 120.194 119.300 -0.001 0.000 2.429 149 C HA -0.061 4.396 4.460 -0.004 0.000 0.277 149 C C 3.093 178.129 174.990 0.076 0.000 1.262 149 C CA 0.420 59.480 59.018 0.071 0.000 1.733 149 C CB -0.993 26.784 27.740 0.062 0.000 2.010 149 C HN 0.690 nan 8.230 nan 0.000 0.483 150 C N 0.669 119.987 119.300 0.031 0.000 2.429 150 C HA -0.119 4.338 4.460 -0.004 0.000 0.277 150 C C 2.710 177.795 174.990 0.159 0.000 1.262 150 C CA 1.040 60.146 59.018 0.146 0.000 1.733 150 C CB -1.170 26.644 27.740 0.122 0.000 2.010 150 C HN 0.624 nan 8.230 nan 0.000 0.483 151 K N 1.134 121.561 120.400 0.046 0.000 2.032 151 K HA -0.138 4.179 4.320 -0.004 0.000 0.209 151 K C 2.256 178.897 176.600 0.069 0.000 1.048 151 K CA 1.728 58.032 56.287 0.028 0.000 0.927 151 K CB -0.354 32.144 32.500 -0.004 0.000 0.712 151 K HN 0.482 nan 8.250 nan 0.000 0.441 152 A N 0.831 123.707 122.820 0.093 0.000 1.930 152 A HA -0.166 4.151 4.320 -0.004 0.000 0.217 152 A C 1.992 179.651 177.584 0.125 0.000 1.175 152 A CA 1.109 53.221 52.037 0.126 0.000 0.627 152 A CB -0.665 18.437 19.000 0.169 0.000 0.815 152 A HN 0.377 nan 8.150 nan 0.000 0.443 153 F N 0.050 119.920 119.950 -0.134 0.000 2.102 153 F HA -0.153 4.369 4.527 -0.009 0.000 0.298 153 F C 1.814 177.521 175.800 -0.154 0.000 1.105 153 F CA 1.801 59.539 58.000 -0.436 0.000 1.239 153 F CB -0.279 38.310 39.000 -0.686 0.000 0.991 153 F HN 0.193 nan 8.300 nan 0.000 0.474 154 L N 0.675 121.911 121.223 0.021 0.000 2.056 154 L HA -0.140 4.198 4.340 -0.004 0.000 0.207 154 L C 2.358 179.279 176.870 0.086 0.000 1.078 154 L CA 1.722 56.578 54.840 0.027 0.000 0.749 154 L CB -0.957 41.134 42.059 0.054 0.000 0.901 154 L HN 0.094 nan 8.230 nan 0.000 0.433 155 E N -0.203 120.041 120.200 0.074 0.000 2.051 155 E HA -0.278 4.069 4.350 -0.004 0.000 0.192 155 E C 2.116 178.749 176.600 0.056 0.000 0.991 155 E CA 1.180 57.637 56.400 0.095 0.000 0.799 155 E CB -0.446 29.296 29.700 0.070 0.000 0.748 155 E HN 0.497 nan 8.360 nan 0.000 0.449 156 K N 0.793 121.198 120.400 0.009 0.000 2.044 156 K HA -0.188 4.130 4.320 -0.004 0.000 0.210 156 K C 2.257 178.809 176.600 -0.080 0.000 1.049 156 K CA 2.316 58.602 56.287 -0.002 0.000 0.927 156 K CB -0.214 32.323 32.500 0.061 0.000 0.713 156 K HN 0.283 nan 8.250 nan 0.000 0.443 157 T N -1.302 113.112 114.554 -0.233 0.000 2.674 157 T HA -0.166 4.182 4.350 -0.004 0.000 0.265 157 T C 1.104 175.638 174.700 -0.277 0.000 1.039 157 T CA 0.965 62.870 62.100 -0.325 0.000 1.150 157 T CB -0.581 67.982 68.868 -0.509 0.000 0.864 157 T HN 0.105 nan 8.240 nan 0.000 0.427 158 Y N 0.000 120.300 120.300 0.000 0.000 2.660 158 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 158 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 158 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 158 Y HN 0.000 nan 8.280 nan 0.000 0.758