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 1k68_1_B DATA FIRST_RESID 9 DATA SEQUENCE AHKKIFLVED NKADIRLIQE ALANSTVPHE VVTVRDGMEA MAYLRQEGEY DATA SEQUENCE ANASRPDLIL LXLNLPKKDG REVLAEIKSD PTLKRIPVVV LSTSINEDDI DATA SEQUENCE FHSYDLHVNC YITKSANLSQ LFQIVKGIEE FWLSTATLPS 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.651 177.584 0.112 0.000 1.274 9 A CA 0.000 52.091 52.037 0.091 0.000 0.836 9 A CB 0.000 19.036 19.000 0.060 0.000 0.831 10 H N 1.135 120.230 119.070 0.042 0.000 2.771 10 H HA 0.539 5.096 4.556 0.002 0.000 0.364 10 H C -0.895 174.492 175.328 0.098 0.000 1.133 10 H CA 0.310 56.400 56.048 0.069 0.000 1.423 10 H CB 0.669 30.465 29.762 0.056 0.000 1.425 10 H HN -0.010 nan 8.280 nan 0.000 0.606 11 K N 2.268 122.650 120.400 -0.030 0.000 2.110 11 K HA 0.253 4.574 4.320 0.002 0.000 0.263 11 K C -0.087 176.416 176.600 -0.161 0.000 0.975 11 K CA -0.778 55.438 56.287 -0.119 0.000 0.895 11 K CB 1.890 34.401 32.500 0.019 0.000 1.060 11 K HN 0.701 nan 8.250 nan 0.000 0.448 12 K N 2.776 123.067 120.400 -0.182 0.000 2.339 12 K HA 0.363 4.684 4.320 0.002 0.000 0.264 12 K C -0.965 175.611 176.600 -0.040 0.000 0.986 12 K CA -0.600 55.647 56.287 -0.068 0.000 0.866 12 K CB 0.598 33.066 32.500 -0.054 0.000 1.103 12 K HN 0.355 nan 8.250 nan 0.000 0.441 13 I N 4.563 125.124 120.570 -0.014 0.000 2.377 13 I HA 0.310 4.480 4.170 0.002 0.000 0.293 13 I C -0.807 175.343 176.117 0.056 0.000 0.987 13 I CA -0.563 60.721 61.300 -0.026 0.000 1.185 13 I CB 1.160 39.104 38.000 -0.093 0.000 1.341 13 I HN 0.477 nan 8.210 nan 0.000 0.455 14 F N 7.617 127.479 119.950 -0.148 0.000 2.388 14 F HA 0.597 5.125 4.527 0.002 0.000 0.358 14 F C -0.934 174.754 175.800 -0.186 0.000 1.122 14 F CA -1.059 56.825 58.000 -0.193 0.000 1.056 14 F CB 1.148 40.031 39.000 -0.194 0.000 1.155 14 F HN 0.268 nan 8.300 nan 0.000 0.461 15 L N 7.573 128.481 121.223 -0.524 0.000 2.272 15 L HA 0.581 4.921 4.340 0.002 0.000 0.289 15 L C -1.306 175.175 176.870 -0.648 0.000 1.032 15 L CA -0.433 54.128 54.840 -0.466 0.000 0.810 15 L CB 1.291 43.180 42.059 -0.284 0.000 1.205 15 L HN 0.358 nan 8.230 nan 0.000 0.422 16 V N 4.899 124.510 119.914 -0.505 0.000 2.277 16 V HA 0.608 4.729 4.120 0.002 0.000 0.269 16 V C -0.359 175.582 176.094 -0.255 0.000 1.036 16 V CA -0.404 61.645 62.300 -0.418 0.000 0.821 16 V CB 0.615 32.248 31.823 -0.316 0.000 1.052 16 V HN 0.820 nan 8.190 nan 0.000 0.462 17 E N 3.119 123.186 120.200 -0.222 0.000 2.352 17 E HA 0.363 4.714 4.350 0.002 0.000 0.280 17 E C -0.178 176.351 176.600 -0.117 0.000 0.930 17 E CA -0.466 55.844 56.400 -0.151 0.000 0.765 17 E CB 1.994 31.609 29.700 -0.141 0.000 1.219 17 E HN 0.502 nan 8.360 nan 0.000 0.434 18 D N 2.377 122.726 120.400 -0.085 0.000 2.417 18 D HA -0.016 4.625 4.640 0.002 0.000 0.207 18 D C -0.279 175.993 176.300 -0.047 0.000 1.075 18 D CA -0.207 53.755 54.000 -0.062 0.000 0.851 18 D CB 0.160 40.931 40.800 -0.049 0.000 0.976 18 D HN 0.273 nan 8.370 nan 0.000 0.505 19 N N 1.293 119.964 118.700 -0.048 0.000 2.508 19 N HA 0.029 4.770 4.740 0.002 0.000 0.253 19 N C 1.413 176.904 175.510 -0.032 0.000 1.145 19 N CA 0.308 53.337 53.050 -0.034 0.000 0.973 19 N CB 1.087 39.555 38.487 -0.032 0.000 1.305 19 N HN 0.249 nan 8.380 nan 0.000 0.506 20 K N 2.661 123.045 120.400 -0.027 0.000 2.207 20 K HA -0.242 4.079 4.320 0.002 0.000 0.208 20 K C 1.930 178.521 176.600 -0.015 0.000 1.046 20 K CA 2.004 58.278 56.287 -0.022 0.000 0.929 20 K CB -0.904 31.586 32.500 -0.015 0.000 0.720 20 K HN 0.666 nan 8.250 nan 0.000 0.463 21 A N 1.594 124.408 122.820 -0.011 0.000 1.873 21 A HA -0.148 4.173 4.320 0.002 0.000 0.215 21 A C 2.148 179.732 177.584 0.001 0.000 1.186 21 A CA 1.724 53.759 52.037 -0.002 0.000 0.616 21 A CB -0.229 18.771 19.000 -0.001 0.000 0.823 21 A HN 0.609 nan 8.150 nan 0.000 0.442 22 D N 0.053 120.448 120.400 -0.009 0.000 2.144 22 D HA -0.079 4.562 4.640 0.002 0.000 0.200 22 D C 1.902 178.192 176.300 -0.018 0.000 0.978 22 D CA 0.979 54.973 54.000 -0.011 0.000 0.833 22 D CB -0.323 40.460 40.800 -0.028 0.000 0.961 22 D HN 0.519 nan 8.370 nan 0.000 0.470 23 I N 1.028 121.579 120.570 -0.031 0.000 2.163 23 I HA -0.325 3.846 4.170 0.002 0.000 0.243 23 I C 3.060 179.168 176.117 -0.014 0.000 1.085 23 I CA 1.614 62.890 61.300 -0.040 0.000 1.347 23 I CB -0.383 37.587 38.000 -0.050 0.000 1.044 23 I HN -0.004 nan 8.210 nan 0.000 0.408 24 R N 0.905 121.405 120.500 0.001 0.000 2.083 24 R HA -0.158 4.182 4.340 0.002 0.000 0.237 24 R C 2.199 178.529 176.300 0.050 0.000 1.137 24 R CA 1.735 57.848 56.100 0.020 0.000 0.951 24 R CB -1.618 28.693 30.300 0.018 0.000 0.851 24 R HN 0.359 nan 8.270 nan 0.000 0.434 25 L N 0.544 121.803 121.223 0.060 0.000 1.994 25 L HA -0.095 4.246 4.340 0.002 0.000 0.208 25 L C 2.461 179.402 176.870 0.118 0.000 1.071 25 L CA 2.258 57.172 54.840 0.123 0.000 0.745 25 L CB -0.865 41.263 42.059 0.116 0.000 0.892 25 L HN 0.495 nan 8.230 nan 0.000 0.431 26 I N 0.097 120.689 120.570 0.036 0.000 2.163 26 I HA -0.394 3.777 4.170 0.002 0.000 0.243 26 I C 2.731 178.843 176.117 -0.008 0.000 1.085 26 I CA 1.448 62.737 61.300 -0.017 0.000 1.347 26 I CB -0.365 37.606 38.000 -0.049 0.000 1.044 26 I HN 0.395 nan 8.210 nan 0.000 0.408 27 Q N 0.493 120.299 119.800 0.010 0.000 2.096 27 Q HA -0.293 4.048 4.340 0.002 0.000 0.208 27 Q C 2.501 178.537 176.000 0.060 0.000 0.993 27 Q CA 2.558 58.375 55.803 0.024 0.000 0.862 27 Q CB -0.461 28.291 28.738 0.023 0.000 0.915 27 Q HN 0.716 nan 8.270 nan 0.000 0.416 28 E N 0.733 120.996 120.200 0.106 0.000 2.072 28 E HA -0.062 4.289 4.350 0.002 0.000 0.191 28 E C 1.925 178.647 176.600 0.203 0.000 0.985 28 E CA 1.189 57.700 56.400 0.184 0.000 0.801 28 E CB -0.815 29.040 29.700 0.259 0.000 0.750 28 E HN 0.509 nan 8.360 nan 0.000 0.452 29 A N -0.126 122.725 122.820 0.052 0.000 2.125 29 A HA 0.192 4.513 4.320 0.002 0.000 0.219 29 A C 2.146 179.627 177.584 -0.172 0.000 1.156 29 A CA 1.250 53.035 52.037 -0.421 0.000 0.671 29 A CB -0.177 18.388 19.000 -0.726 0.000 0.794 29 A HN 0.451 nan 8.150 nan 0.000 0.459 30 L N -1.623 119.589 121.223 -0.019 0.000 2.728 30 L HA 0.232 4.573 4.340 0.002 0.000 0.238 30 L C 2.231 179.187 176.870 0.143 0.000 1.143 30 L CA 0.396 55.289 54.840 0.090 0.000 0.937 30 L CB 0.129 42.231 42.059 0.071 0.000 1.225 30 L HN 0.327 nan 8.230 nan 0.000 0.507 31 A N 0.024 122.900 122.820 0.094 0.000 2.072 31 A HA 0.031 4.352 4.320 0.002 0.000 0.216 31 A C 1.307 178.919 177.584 0.047 0.000 1.156 31 A CA 0.947 53.030 52.037 0.076 0.000 0.701 31 A CB -0.800 18.249 19.000 0.082 0.000 0.816 31 A HN 0.460 nan 8.150 nan 0.000 0.458 32 N N 0.100 118.834 118.700 0.056 0.000 2.415 32 N HA 0.503 5.244 4.740 0.002 0.000 0.246 32 N C -0.386 175.111 175.510 -0.022 0.000 1.078 32 N CA 0.559 53.628 53.050 0.031 0.000 0.942 32 N CB 0.482 39.009 38.487 0.066 0.000 1.140 32 N HN 0.309 nan 8.380 nan 0.000 0.501 33 S N 0.874 116.522 115.700 -0.088 0.000 2.584 33 S HA 0.241 4.712 4.470 0.002 0.000 0.282 33 S C 1.051 175.564 174.600 -0.145 0.000 1.138 33 S CA 0.244 58.327 58.200 -0.194 0.000 0.987 33 S CB 0.949 63.790 63.200 -0.599 0.000 1.137 33 S HN 0.755 nan 8.310 nan 0.000 0.457 34 T N 3.041 117.543 114.554 -0.087 0.000 2.649 34 T HA -0.105 4.246 4.350 0.002 0.000 0.268 34 T C 0.639 175.303 174.700 -0.061 0.000 1.036 34 T CA 2.168 64.237 62.100 -0.053 0.000 1.157 34 T CB -0.177 68.673 68.868 -0.029 0.000 0.861 34 T HN 0.491 nan 8.240 nan 0.000 0.445 35 V N 4.013 123.877 119.914 -0.084 0.000 2.288 35 V HA 0.334 4.454 4.120 0.002 0.000 0.266 35 V C -2.336 173.689 176.094 -0.115 0.000 1.048 35 V CA -1.943 60.326 62.300 -0.052 0.000 0.842 35 V CB 0.694 32.517 31.823 0.000 0.000 1.064 35 V HN 0.304 nan 8.190 nan 0.000 0.472 36 P HA -0.066 nan 4.420 nan 0.000 0.257 36 P C -0.017 177.298 177.300 0.025 0.000 1.153 36 P CA 0.681 63.735 63.100 -0.077 0.000 0.762 36 P CB 0.075 31.761 31.700 -0.024 0.000 0.743 37 H N 1.864 120.994 119.070 0.100 0.000 2.607 37 H HA 0.153 4.710 4.556 0.002 0.000 0.367 37 H C 0.479 175.903 175.328 0.160 0.000 1.181 37 H CA 0.078 56.200 56.048 0.122 0.000 1.402 37 H CB 0.706 30.505 29.762 0.061 0.000 1.474 37 H HN 0.448 nan 8.280 nan 0.000 0.596 38 E N 1.972 122.381 120.200 0.349 0.000 2.101 38 E HA 0.314 4.665 4.350 0.002 0.000 0.260 38 E C -1.254 175.440 176.600 0.156 0.000 0.897 38 E CA -0.577 55.980 56.400 0.262 0.000 0.744 38 E CB 0.484 30.405 29.700 0.367 0.000 1.140 38 E HN 0.211 nan 8.360 nan 0.000 0.419 39 V N 4.917 124.900 119.914 0.115 0.000 2.407 39 V HA 0.311 4.432 4.120 0.002 0.000 0.278 39 V C -0.053 176.065 176.094 0.040 0.000 1.037 39 V CA -0.650 61.684 62.300 0.057 0.000 0.900 39 V CB 1.424 33.268 31.823 0.035 0.000 0.983 39 V HN 0.440 nan 8.190 nan 0.000 0.459 40 V N 4.049 123.976 119.914 0.022 0.000 2.604 40 V HA 0.620 4.741 4.120 0.002 0.000 0.305 40 V C 0.044 176.032 176.094 -0.177 0.000 1.043 40 V CA -0.277 62.015 62.300 -0.014 0.000 0.888 40 V CB 2.421 34.272 31.823 0.046 0.000 0.995 40 V HN 0.957 nan 8.190 nan 0.000 0.429 41 T N 3.758 118.184 114.554 -0.213 0.000 2.876 41 T HA 0.752 5.102 4.350 0.002 0.000 0.289 41 T C -0.642 173.864 174.700 -0.324 0.000 1.014 41 T CA -0.564 61.338 62.100 -0.330 0.000 0.986 41 T CB 1.883 70.632 68.868 -0.198 0.000 1.021 41 T HN 0.770 nan 8.240 nan 0.000 0.458 42 V N -1.202 118.454 119.914 -0.430 0.000 2.925 42 V HA 0.945 5.066 4.120 0.002 0.000 0.311 42 V C 0.512 176.476 176.094 -0.217 0.000 1.104 42 V CA -1.097 61.041 62.300 -0.271 0.000 0.954 42 V CB 1.327 32.986 31.823 -0.273 0.000 1.022 42 V HN 0.893 nan 8.190 nan 0.000 0.427 43 R N 0.895 121.326 120.500 -0.114 0.000 2.334 43 R HA 0.493 4.834 4.340 0.002 0.000 0.216 43 R C 0.255 176.514 176.300 -0.068 0.000 0.905 43 R CA 1.074 57.121 56.100 -0.089 0.000 1.064 43 R CB -1.145 29.124 30.300 -0.053 0.000 1.046 43 R HN 1.143 nan 8.270 nan 0.000 0.508 44 D N -5.448 114.917 120.400 -0.058 0.000 2.655 44 D HA 0.378 5.019 4.640 0.002 0.000 0.229 44 D C 0.983 177.272 176.300 -0.018 0.000 1.229 44 D CA -0.065 53.915 54.000 -0.032 0.000 0.807 44 D CB 0.984 41.780 40.800 -0.007 0.000 1.514 44 D HN -0.095 nan 8.370 nan 0.000 0.444 45 G N 0.294 109.087 108.800 -0.011 0.000 2.475 45 G HA2 -0.264 3.697 3.960 0.002 0.000 0.220 45 G HA3 -0.264 3.697 3.960 0.002 0.000 0.220 45 G C 1.115 176.038 174.900 0.039 0.000 1.125 45 G CA 0.881 45.986 45.100 0.008 0.000 0.755 45 G HN 0.434 nan 8.290 nan 0.000 0.565 46 M N 0.118 119.744 119.600 0.043 0.000 2.099 46 M HA 0.009 4.489 4.480 0.002 0.000 0.262 46 M C 2.329 178.692 176.300 0.106 0.000 1.067 46 M CA 1.276 56.615 55.300 0.065 0.000 1.124 46 M CB -0.976 31.657 32.600 0.056 0.000 1.353 46 M HN 0.246 nan 8.290 nan 0.000 0.410 47 E N 0.469 120.736 120.200 0.112 0.000 2.153 47 E HA -0.061 4.290 4.350 0.002 0.000 0.194 47 E C 1.921 178.636 176.600 0.192 0.000 0.988 47 E CA 1.534 58.040 56.400 0.177 0.000 0.811 47 E CB -0.108 29.674 29.700 0.136 0.000 0.746 47 E HN 0.406 nan 8.360 nan 0.000 0.466 48 A N 0.165 123.074 122.820 0.147 0.000 1.873 48 A HA -0.164 4.157 4.320 0.002 0.000 0.215 48 A C 2.065 179.793 177.584 0.240 0.000 1.186 48 A CA 1.759 53.947 52.037 0.251 0.000 0.616 48 A CB -0.391 18.691 19.000 0.138 0.000 0.823 48 A HN 0.235 nan 8.150 nan 0.000 0.442 49 M N -0.323 119.365 119.600 0.146 0.000 2.175 49 M HA -0.008 4.473 4.480 0.002 0.000 0.264 49 M C 2.467 178.829 176.300 0.104 0.000 1.063 49 M CA 1.335 56.696 55.300 0.102 0.000 1.119 49 M CB -1.651 30.992 32.600 0.072 0.000 1.377 49 M HN 0.475 nan 8.290 nan 0.000 0.415 50 A N -0.913 121.998 122.820 0.152 0.000 1.902 50 A HA -0.220 4.101 4.320 0.002 0.000 0.217 50 A C 2.206 179.915 177.584 0.209 0.000 1.181 50 A CA 1.426 53.582 52.037 0.199 0.000 0.623 50 A CB -1.098 18.075 19.000 0.288 0.000 0.818 50 A HN 0.490 nan 8.150 nan 0.000 0.443 51 Y N 0.343 120.611 120.300 -0.053 0.000 2.133 51 Y HA -0.128 4.422 4.550 0.001 0.000 0.287 51 Y C 2.062 177.763 175.900 -0.332 0.000 1.134 51 Y CA 1.897 59.736 58.100 -0.435 0.000 1.133 51 Y CB -0.207 37.870 38.460 -0.639 0.000 0.987 51 Y HN 0.206 nan 8.280 nan 0.000 0.502 52 L N -0.096 121.085 121.223 -0.070 0.000 2.083 52 L HA -0.211 4.130 4.340 0.002 0.000 0.209 52 L C 2.066 178.867 176.870 -0.115 0.000 1.083 52 L CA 1.432 56.186 54.840 -0.144 0.000 0.752 52 L CB -0.438 41.571 42.059 -0.083 0.000 0.899 52 L HN 0.142 nan 8.230 nan 0.000 0.433 53 R N 0.146 120.613 120.500 -0.055 0.000 2.320 53 R HA 0.037 4.377 4.340 0.002 0.000 0.211 53 R C -0.015 176.257 176.300 -0.048 0.000 0.931 53 R CA -0.058 56.019 56.100 -0.039 0.000 1.071 53 R CB 0.039 30.337 30.300 -0.003 0.000 1.025 53 R HN 0.378 nan 8.270 nan 0.000 0.495 54 Q N 0.765 120.510 119.800 -0.091 0.000 2.435 54 Q HA -0.208 4.133 4.340 0.002 0.000 0.312 54 Q C -1.103 174.891 176.000 -0.009 0.000 1.333 54 Q CA 0.860 56.612 55.803 -0.084 0.000 0.883 54 Q CB -1.305 27.370 28.738 -0.105 0.000 1.170 54 Q HN 0.486 nan 8.270 nan 0.000 0.443 55 E N -0.450 119.779 120.200 0.048 0.000 2.283 55 E HA 0.439 4.790 4.350 0.002 0.000 0.278 55 E C 1.257 177.869 176.600 0.021 0.000 1.027 55 E CA 0.038 56.462 56.400 0.041 0.000 0.843 55 E CB 1.088 30.823 29.700 0.058 0.000 1.062 55 E HN 0.400 nan 8.360 nan 0.000 0.401 56 G N 3.380 112.167 108.800 -0.023 0.000 2.629 56 G HA2 -0.497 3.464 3.960 0.002 0.000 0.313 56 G HA3 -0.497 3.464 3.960 0.002 0.000 0.313 56 G C 1.030 175.858 174.900 -0.121 0.000 1.217 56 G CA 0.754 45.813 45.100 -0.069 0.000 0.994 56 G HN 0.826 nan 8.290 nan 0.000 0.549 57 E N 0.326 120.383 120.200 -0.238 0.000 2.396 57 E HA -0.094 4.257 4.350 0.002 0.000 0.200 57 E C 1.735 178.143 176.600 -0.319 0.000 1.023 57 E CA 1.632 57.843 56.400 -0.316 0.000 0.857 57 E CB -0.245 29.189 29.700 -0.443 0.000 0.775 57 E HN 0.788 nan 8.360 nan 0.000 0.525 58 Y N -0.552 119.701 120.300 -0.079 0.000 2.524 58 Y HA 0.394 4.945 4.550 0.001 0.000 0.266 58 Y C 2.253 178.029 175.900 -0.207 0.000 1.180 58 Y CA -0.281 57.705 58.100 -0.190 0.000 1.244 58 Y CB 0.500 38.795 38.460 -0.275 0.000 1.125 58 Y HN 0.158 nan 8.280 nan 0.000 0.524 59 A N 0.837 123.646 122.820 -0.020 0.000 2.042 59 A HA -0.231 4.090 4.320 0.002 0.000 0.222 59 A C 1.625 179.177 177.584 -0.054 0.000 1.167 59 A CA 1.838 53.851 52.037 -0.040 0.000 0.649 59 A CB -0.330 18.647 19.000 -0.038 0.000 0.809 59 A HN 0.460 nan 8.150 nan 0.000 0.457 60 N N -0.721 117.949 118.700 -0.050 0.000 2.235 60 N HA 0.295 5.036 4.740 0.002 0.000 0.231 60 N C -0.110 175.358 175.510 -0.070 0.000 1.177 60 N CA 0.544 53.564 53.050 -0.050 0.000 0.874 60 N CB 0.601 39.074 38.487 -0.025 0.000 1.097 60 N HN 0.400 nan 8.380 nan 0.000 0.518 61 A N 1.412 124.141 122.820 -0.150 0.000 2.362 61 A HA 0.371 4.692 4.320 0.002 0.000 0.276 61 A C 0.880 178.335 177.584 -0.214 0.000 1.153 61 A CA -0.371 51.521 52.037 -0.241 0.000 0.813 61 A CB 0.259 18.828 19.000 -0.718 0.000 1.081 61 A HN 0.243 nan 8.150 nan 0.000 0.507 62 S N 2.876 118.523 115.700 -0.087 0.000 2.584 62 S HA 0.277 4.748 4.470 0.002 0.000 0.270 62 S C 0.386 174.940 174.600 -0.077 0.000 1.346 62 S CA -0.513 57.653 58.200 -0.057 0.000 1.018 62 S CB 0.480 63.684 63.200 0.006 0.000 0.899 62 S HN 0.819 nan 8.310 nan 0.000 0.542 63 R N 2.138 122.591 120.500 -0.078 0.000 2.442 63 R HA 0.275 4.616 4.340 0.002 0.000 0.291 63 R C -2.175 174.085 176.300 -0.068 0.000 1.069 63 R CA -1.605 54.441 56.100 -0.090 0.000 1.022 63 R CB 0.183 30.435 30.300 -0.079 0.000 0.976 63 R HN 0.558 nan 8.270 nan 0.000 0.443 64 P HA 0.052 nan 4.420 nan 0.000 0.274 64 P C -0.790 176.474 177.300 -0.060 0.000 1.246 64 P CA -0.193 62.875 63.100 -0.053 0.000 0.795 64 P CB 0.813 32.494 31.700 -0.031 0.000 1.006 65 D N -0.525 119.837 120.400 -0.063 0.000 2.367 65 D HA 0.164 4.805 4.640 0.002 0.000 0.207 65 D C 0.269 176.530 176.300 -0.065 0.000 1.034 65 D CA 0.682 54.645 54.000 -0.062 0.000 0.861 65 D CB 0.426 41.184 40.800 -0.070 0.000 0.943 65 D HN 0.127 nan 8.370 nan 0.000 0.515 66 L N 0.562 121.738 121.223 -0.078 0.000 2.545 66 L HA 0.418 4.759 4.340 0.002 0.000 0.258 66 L C -1.986 174.827 176.870 -0.095 0.000 0.942 66 L CA -0.554 54.209 54.840 -0.127 0.000 0.855 66 L CB 2.485 44.458 42.059 -0.144 0.000 1.374 66 L HN -0.255 nan 8.230 nan 0.000 0.411 67 I N 5.054 125.542 120.570 -0.135 0.000 2.465 67 I HA 0.468 4.639 4.170 0.002 0.000 0.291 67 I C -1.003 175.016 176.117 -0.163 0.000 1.014 67 I CA -0.595 60.663 61.300 -0.069 0.000 1.093 67 I CB 1.872 39.866 38.000 -0.010 0.000 1.267 67 I HN 0.419 nan 8.210 nan 0.000 0.431 68 L N 6.819 127.946 121.223 -0.160 0.000 2.305 68 L HA 0.553 4.894 4.340 0.002 0.000 0.284 68 L C -0.652 176.102 176.870 -0.193 0.000 1.013 68 L CA -0.495 54.231 54.840 -0.190 0.000 0.819 68 L CB 1.687 43.641 42.059 -0.176 0.000 1.227 68 L HN 0.430 nan 8.230 nan 0.000 0.417 72 N N 2.213 120.895 118.700 -0.029 0.000 3.245 72 N HA 0.384 5.125 4.740 0.002 0.000 0.296 72 N C -0.714 174.779 175.510 -0.028 0.000 1.254 72 N CA 0.092 53.131 53.050 -0.020 0.000 1.190 72 N CB -0.240 38.241 38.487 -0.011 0.000 1.460 72 N HN 0.199 nan 8.380 nan 0.000 0.538 73 L N 1.185 122.389 121.223 -0.032 0.000 2.399 73 L HA 0.573 4.914 4.340 0.002 0.000 0.265 73 L C -1.794 175.062 176.870 -0.023 0.000 1.089 73 L CA -2.116 52.703 54.840 -0.035 0.000 0.802 73 L CB 0.766 42.799 42.059 -0.044 0.000 1.180 73 L HN 0.219 nan 8.230 nan 0.000 0.454 74 P HA 0.094 nan 4.420 nan 0.000 0.274 74 P C -0.269 177.027 177.300 -0.007 0.000 1.231 74 P CA -0.491 62.601 63.100 -0.012 0.000 0.790 74 P CB 0.517 32.210 31.700 -0.012 0.000 0.951 75 K N 0.160 120.559 120.400 -0.002 0.000 3.377 75 K HA -0.309 4.012 4.320 0.002 0.000 0.314 75 K C -0.297 176.306 176.600 0.005 0.000 1.246 75 K CA 1.698 57.988 56.287 0.004 0.000 0.961 75 K CB -1.647 30.858 32.500 0.009 0.000 1.233 75 K HN 0.544 nan 8.250 nan 0.000 0.428 76 K N 1.053 121.453 120.400 0.000 0.000 2.474 76 K HA 0.024 4.345 4.320 0.002 0.000 0.313 76 K C -1.659 174.937 176.600 -0.007 0.000 1.204 76 K CA 0.006 56.293 56.287 0.001 0.000 1.122 76 K CB 0.708 33.213 32.500 0.009 0.000 1.407 76 K HN 0.280 nan 8.250 nan 0.000 0.450 77 D N 2.314 122.709 120.400 -0.009 0.000 2.357 77 D HA 0.126 4.767 4.640 0.002 0.000 0.242 77 D C 1.225 177.515 176.300 -0.017 0.000 1.153 77 D CA 0.168 54.160 54.000 -0.014 0.000 0.918 77 D CB 0.822 41.615 40.800 -0.012 0.000 1.181 77 D HN 0.528 nan 8.370 nan 0.000 0.435 78 G N 0.392 109.176 108.800 -0.026 0.000 2.462 78 G HA2 -0.289 3.671 3.960 0.002 0.000 0.220 78 G HA3 -0.289 3.671 3.960 0.002 0.000 0.220 78 G C 1.485 176.373 174.900 -0.019 0.000 1.121 78 G CA 0.308 45.388 45.100 -0.034 0.000 0.758 78 G HN 0.333 nan 8.290 nan 0.000 0.559 79 R N 0.583 121.078 120.500 -0.008 0.000 2.080 79 R HA -0.068 4.273 4.340 0.002 0.000 0.236 79 R C 2.395 178.693 176.300 -0.003 0.000 1.137 79 R CA 1.485 57.585 56.100 -0.001 0.000 0.943 79 R CB -0.730 29.564 30.300 -0.011 0.000 0.846 79 R HN 0.537 nan 8.270 nan 0.000 0.431 80 E N 0.194 120.390 120.200 -0.006 0.000 2.106 80 E HA -0.099 4.252 4.350 0.002 0.000 0.192 80 E C 2.112 178.716 176.600 0.007 0.000 0.984 80 E CA 0.991 57.391 56.400 0.000 0.000 0.806 80 E CB -0.019 29.682 29.700 0.000 0.000 0.750 80 E HN 0.031 nan 8.360 nan 0.000 0.458 81 V N 1.571 121.488 119.914 0.004 0.000 2.295 81 V HA -0.258 3.863 4.120 0.002 0.000 0.246 81 V C 2.325 178.424 176.094 0.009 0.000 1.049 81 V CA 1.485 63.792 62.300 0.010 0.000 1.024 81 V CB -0.430 31.394 31.823 0.003 0.000 0.648 81 V HN 0.233 nan 8.190 nan 0.000 0.447 82 L N 0.907 122.129 121.223 -0.001 0.000 2.012 82 L HA -0.139 4.202 4.340 0.002 0.000 0.210 82 L C 2.471 179.351 176.870 0.016 0.000 1.073 82 L CA 2.519 57.358 54.840 -0.002 0.000 0.748 82 L CB -1.108 40.946 42.059 -0.009 0.000 0.891 82 L HN 0.236 nan 8.230 nan 0.000 0.431 83 A N -0.859 121.974 122.820 0.021 0.000 1.883 83 A HA -0.247 4.074 4.320 0.002 0.000 0.217 83 A C 2.173 179.775 177.584 0.030 0.000 1.186 83 A CA 1.956 54.012 52.037 0.032 0.000 0.624 83 A CB -0.704 18.312 19.000 0.027 0.000 0.822 83 A HN 0.638 nan 8.150 nan 0.000 0.444 84 E N -0.496 119.717 120.200 0.022 0.000 2.150 84 E HA -0.108 4.243 4.350 0.002 0.000 0.193 84 E C 1.886 178.497 176.600 0.018 0.000 0.985 84 E CA 0.994 57.406 56.400 0.021 0.000 0.814 84 E CB -0.240 29.472 29.700 0.021 0.000 0.752 84 E HN 0.707 nan 8.360 nan 0.000 0.466 85 I N 1.045 121.625 120.570 0.016 0.000 2.202 85 I HA -0.220 3.951 4.170 0.002 0.000 0.242 85 I C 2.042 178.163 176.117 0.006 0.000 1.091 85 I CA 0.890 62.195 61.300 0.008 0.000 1.368 85 I CB -0.090 37.913 38.000 0.005 0.000 1.058 85 I HN -0.066 nan 8.210 nan 0.000 0.410 86 K N 0.461 120.873 120.400 0.020 0.000 2.504 86 K HA 0.046 4.367 4.320 0.002 0.000 0.195 86 K C 1.863 178.479 176.600 0.027 0.000 1.036 86 K CA 0.616 56.921 56.287 0.030 0.000 0.984 86 K CB -0.062 32.486 32.500 0.080 0.000 0.788 86 K HN 0.191 nan 8.250 nan 0.000 0.488 87 S N 0.372 116.088 115.700 0.026 0.000 2.503 87 S HA -0.009 4.462 4.470 0.002 0.000 0.215 87 S C 0.409 175.013 174.600 0.007 0.000 1.003 87 S CA -0.275 57.939 58.200 0.022 0.000 0.910 87 S CB 0.387 63.604 63.200 0.029 0.000 0.790 87 S HN 0.253 nan 8.310 nan 0.000 0.514 88 D N 2.737 123.138 120.400 0.001 0.000 2.317 88 D HA 0.115 4.756 4.640 0.002 0.000 0.252 88 D C -1.698 174.594 176.300 -0.014 0.000 1.174 88 D CA -1.831 52.165 54.000 -0.006 0.000 0.866 88 D CB 1.588 42.384 40.800 -0.008 0.000 1.127 88 D HN 0.064 nan 8.370 nan 0.000 0.467 89 P HA -0.127 nan 4.420 nan 0.000 0.226 89 P C 1.014 178.301 177.300 -0.022 0.000 1.146 89 P CA 1.048 64.137 63.100 -0.018 0.000 0.773 89 P CB 0.144 31.836 31.700 -0.014 0.000 0.772 90 T N -4.561 109.979 114.554 -0.023 0.000 3.022 90 T HA 0.217 4.568 4.350 0.002 0.000 0.250 90 T C 1.600 176.279 174.700 -0.034 0.000 1.060 90 T CA 0.022 62.105 62.100 -0.029 0.000 1.013 90 T CB -0.532 68.318 68.868 -0.031 0.000 0.982 90 T HN 0.053 nan 8.240 nan 0.000 0.508 91 L N 0.397 121.601 121.223 -0.032 0.000 2.717 91 L HA 0.369 4.710 4.340 0.002 0.000 0.239 91 L C 2.417 179.268 176.870 -0.032 0.000 1.086 91 L CA -0.025 54.794 54.840 -0.036 0.000 0.897 91 L CB -0.104 41.935 42.059 -0.034 0.000 1.214 91 L HN 0.193 nan 8.230 nan 0.000 0.508 92 K N 0.914 121.297 120.400 -0.028 0.000 2.360 92 K HA -0.156 4.165 4.320 0.002 0.000 0.201 92 K C 1.750 178.329 176.600 -0.033 0.000 1.046 92 K CA 1.290 57.559 56.287 -0.030 0.000 0.940 92 K CB -0.159 32.319 32.500 -0.037 0.000 0.748 92 K HN 0.294 nan 8.250 nan 0.000 0.465 93 R N 0.628 121.110 120.500 -0.030 0.000 2.280 93 R HA 0.251 4.592 4.340 0.002 0.000 0.195 93 R C 0.316 176.603 176.300 -0.022 0.000 0.935 93 R CA -0.115 55.972 56.100 -0.022 0.000 1.033 93 R CB 0.044 30.333 30.300 -0.017 0.000 0.964 93 R HN 0.178 nan 8.270 nan 0.000 0.489 94 I N 3.269 123.816 120.570 -0.038 0.000 2.598 94 I HA 0.062 4.233 4.170 0.002 0.000 0.284 94 I C -2.130 173.935 176.117 -0.086 0.000 1.140 94 I CA -1.948 59.319 61.300 -0.055 0.000 1.420 94 I CB 0.485 38.449 38.000 -0.061 0.000 1.387 94 I HN -0.294 nan 8.210 nan 0.000 0.553 95 P HA 0.071 nan 4.420 nan 0.000 0.267 95 P C -0.816 176.280 177.300 -0.341 0.000 1.205 95 P CA 0.015 62.954 63.100 -0.269 0.000 0.765 95 P CB 0.652 32.097 31.700 -0.426 0.000 0.828 96 V N 5.184 124.909 119.914 -0.316 0.000 2.409 96 V HA 0.240 4.361 4.120 0.002 0.000 0.291 96 V C 0.003 175.895 176.094 -0.336 0.000 1.020 96 V CA -0.598 61.540 62.300 -0.270 0.000 0.848 96 V CB 2.131 33.863 31.823 -0.152 0.000 0.990 96 V HN 0.191 nan 8.190 nan 0.000 0.430 97 V N 6.009 125.708 119.914 -0.359 0.000 2.328 97 V HA 0.327 4.448 4.120 0.002 0.000 0.278 97 V C 0.110 176.055 176.094 -0.249 0.000 1.021 97 V CA -0.585 61.527 62.300 -0.313 0.000 0.838 97 V CB 1.766 33.383 31.823 -0.344 0.000 0.999 97 V HN 0.604 nan 8.190 nan 0.000 0.447 98 V N 6.793 126.550 119.914 -0.262 0.000 2.455 98 V HA 0.274 4.395 4.120 0.002 0.000 0.273 98 V C -0.122 175.737 176.094 -0.390 0.000 1.045 98 V CA -0.113 61.984 62.300 -0.338 0.000 0.976 98 V CB 1.364 32.926 31.823 -0.435 0.000 0.993 98 V HN 0.622 nan 8.190 nan 0.000 0.475 99 L N 7.272 128.309 121.223 -0.310 0.000 2.388 99 L HA 0.690 5.031 4.340 0.002 0.000 0.267 99 L C -0.027 176.702 176.870 -0.234 0.000 0.995 99 L CA 0.396 55.088 54.840 -0.247 0.000 0.864 99 L CB 1.429 43.391 42.059 -0.162 0.000 1.216 99 L HN 0.741 nan 8.230 nan 0.000 0.430 100 S N 0.788 116.326 115.700 -0.269 0.000 2.661 100 S HA 0.566 5.037 4.470 0.002 0.000 0.285 100 S C 0.743 175.296 174.600 -0.078 0.000 1.138 100 S CA 0.097 58.194 58.200 -0.172 0.000 0.855 100 S CB 1.366 64.447 63.200 -0.198 0.000 1.136 100 S HN 0.602 nan 8.310 nan 0.000 0.484 101 T N -1.899 112.637 114.554 -0.029 0.000 3.054 101 T HA 0.166 4.517 4.350 0.002 0.000 0.259 101 T C 1.002 175.734 174.700 0.052 0.000 1.092 101 T CA 0.716 62.822 62.100 0.011 0.000 1.121 101 T CB -0.404 68.468 68.868 0.007 0.000 0.912 101 T HN 0.670 nan 8.240 nan 0.000 0.489 102 S N 0.453 116.196 115.700 0.071 0.000 2.560 102 S HA 0.286 4.757 4.470 0.002 0.000 0.284 102 S C 0.653 175.375 174.600 0.203 0.000 1.327 102 S CA -0.485 57.793 58.200 0.129 0.000 1.055 102 S CB -0.193 63.100 63.200 0.155 0.000 0.868 102 S HN 0.459 nan 8.310 nan 0.000 0.506 103 I N 3.101 123.756 120.570 0.142 0.000 4.225 103 I HA 0.160 4.331 4.170 0.002 0.000 0.327 103 I C 0.547 176.705 176.117 0.068 0.000 1.422 103 I CA -0.334 61.036 61.300 0.117 0.000 1.150 103 I CB 0.027 38.075 38.000 0.079 0.000 1.192 103 I HN 0.513 nan 8.210 nan 0.000 0.440 104 N N 2.960 121.710 118.700 0.083 0.000 2.434 104 N HA -0.100 4.641 4.740 0.002 0.000 0.268 104 N C 1.103 176.632 175.510 0.032 0.000 1.256 104 N CA 0.738 53.824 53.050 0.059 0.000 0.914 104 N CB 0.887 39.422 38.487 0.079 0.000 1.088 104 N HN 0.295 nan 8.380 nan 0.000 0.478 105 E N 2.896 123.105 120.200 0.015 0.000 2.209 105 E HA -0.249 4.102 4.350 0.002 0.000 0.196 105 E C 1.221 177.847 176.600 0.043 0.000 0.993 105 E CA 1.749 58.151 56.400 0.003 0.000 0.819 105 E CB 0.169 29.867 29.700 -0.003 0.000 0.745 105 E HN 0.769 nan 8.360 nan 0.000 0.477 106 D N 0.704 121.144 120.400 0.068 0.000 2.117 106 D HA -0.186 4.454 4.640 0.002 0.000 0.198 106 D C 1.731 178.179 176.300 0.247 0.000 0.982 106 D CA 1.300 55.384 54.000 0.140 0.000 0.828 106 D CB -0.553 40.334 40.800 0.145 0.000 0.967 106 D HN 0.146 nan 8.370 nan 0.000 0.464 107 D N -0.064 120.445 120.400 0.182 0.000 2.117 107 D HA -0.056 4.585 4.640 0.002 0.000 0.197 107 D C 2.306 178.693 176.300 0.146 0.000 0.987 107 D CA 0.482 54.611 54.000 0.216 0.000 0.829 107 D CB -0.189 40.756 40.800 0.242 0.000 0.961 107 D HN 0.535 nan 8.370 nan 0.000 0.460 108 I N 0.287 120.804 120.570 -0.087 0.000 2.142 108 I HA -0.267 3.904 4.170 0.002 0.000 0.240 108 I C 2.358 178.495 176.117 0.033 0.000 1.078 108 I CA 0.842 61.951 61.300 -0.318 0.000 1.343 108 I CB -0.317 37.456 38.000 -0.378 0.000 1.046 108 I HN -0.089 nan 8.210 nan 0.000 0.405 109 F N 1.364 121.278 119.950 -0.060 0.000 2.069 109 F HA -0.306 4.222 4.527 0.001 0.000 0.298 109 F C 2.806 178.559 175.800 -0.078 0.000 1.113 109 F CA 1.930 59.878 58.000 -0.086 0.000 1.214 109 F CB -0.400 38.475 39.000 -0.208 0.000 0.978 109 F HN 0.106 nan 8.300 nan 0.000 0.474 110 H N -0.624 118.613 119.070 0.278 0.000 2.353 110 H HA -0.095 4.462 4.556 0.001 0.000 0.300 110 H C 2.530 177.868 175.328 0.016 0.000 1.090 110 H CA 1.568 57.714 56.048 0.163 0.000 1.327 110 H CB -0.618 29.249 29.762 0.175 0.000 1.383 110 H HN 0.283 nan 8.280 nan 0.000 0.508 111 S N 0.150 115.931 115.700 0.136 0.000 2.368 111 S HA -0.153 4.318 4.470 0.002 0.000 0.225 111 S C 2.026 176.555 174.600 -0.118 0.000 1.030 111 S CA 1.037 59.249 58.200 0.021 0.000 0.999 111 S CB -0.404 62.848 63.200 0.087 0.000 0.844 111 S HN 0.439 nan 8.310 nan 0.000 0.459 112 Y N 1.263 121.512 120.300 -0.084 0.000 2.314 112 Y HA -0.081 4.470 4.550 0.001 0.000 0.293 112 Y C 2.377 178.114 175.900 -0.271 0.000 1.129 112 Y CA 0.969 58.978 58.100 -0.152 0.000 1.201 112 Y CB -0.190 38.152 38.460 -0.197 0.000 0.999 112 Y HN 0.203 nan 8.280 nan 0.000 0.541 113 D N 0.078 120.338 120.400 -0.233 0.000 2.219 113 D HA -0.122 4.519 4.640 0.002 0.000 0.205 113 D C 1.448 177.582 176.300 -0.277 0.000 0.970 113 D CA 0.986 54.792 54.000 -0.323 0.000 0.851 113 D CB -0.132 40.468 40.800 -0.332 0.000 0.943 113 D HN 0.276 nan 8.370 nan 0.000 0.488 114 L N -0.702 120.435 121.223 -0.143 0.000 2.612 114 L HA 0.097 4.438 4.340 0.002 0.000 0.230 114 L C 0.039 176.900 176.870 -0.015 0.000 1.140 114 L CA 0.104 54.902 54.840 -0.069 0.000 0.896 114 L CB -0.179 41.891 42.059 0.019 0.000 1.065 114 L HN 0.243 nan 8.230 nan 0.000 0.447 115 H N -2.052 117.021 119.070 0.006 0.000 2.976 115 H HA -0.116 4.441 4.556 0.001 0.000 0.273 115 H C 0.277 175.596 175.328 -0.015 0.000 1.259 115 H CA 0.355 56.411 56.048 0.014 0.000 1.122 115 H CB -1.756 28.015 29.762 0.016 0.000 1.298 115 H HN 0.135 nan 8.280 nan 0.000 0.379 116 V N 1.331 121.241 119.914 -0.008 0.000 2.843 116 V HA -0.009 4.112 4.120 0.002 0.000 0.305 116 V C 1.459 177.528 176.094 -0.042 0.000 1.065 116 V CA 0.505 62.750 62.300 -0.092 0.000 1.116 116 V CB 0.851 32.532 31.823 -0.237 0.000 0.968 116 V HN 0.447 nan 8.190 nan 0.000 0.487 117 N N 3.414 122.096 118.700 -0.031 0.000 2.171 117 N HA -0.004 4.737 4.740 0.002 0.000 0.184 117 N C 0.301 175.936 175.510 0.208 0.000 1.021 117 N CA 1.620 54.732 53.050 0.103 0.000 0.854 117 N CB 0.086 38.565 38.487 -0.013 0.000 0.994 117 N HN 0.876 nan 8.380 nan 0.000 0.426 118 C N -2.657 116.679 119.300 0.060 0.000 3.285 118 C HA 0.581 5.042 4.460 0.002 0.000 0.325 118 C C -1.205 173.779 174.990 -0.009 0.000 1.304 118 C CA -1.527 57.589 59.018 0.164 0.000 1.319 118 C CB 0.477 28.433 27.740 0.359 0.000 1.640 118 C HN 0.327 nan 8.230 nan 0.000 0.477 119 Y N 1.155 121.430 120.300 -0.041 0.000 2.376 119 Y HA 0.844 5.395 4.550 0.001 0.000 0.340 119 Y C -0.635 175.296 175.900 0.052 0.000 0.965 119 Y CA -0.874 57.185 58.100 -0.068 0.000 1.078 119 Y CB 1.144 39.550 38.460 -0.089 0.000 1.193 119 Y HN 0.792 nan 8.280 nan 0.000 0.452 120 I N 5.115 125.651 120.570 -0.056 0.000 2.533 120 I HA 0.266 4.437 4.170 0.002 0.000 0.290 120 I C -0.709 175.383 176.117 -0.043 0.000 1.056 120 I CA -0.819 60.506 61.300 0.041 0.000 1.057 120 I CB 2.403 40.407 38.000 0.007 0.000 1.240 120 I HN 0.537 nan 8.210 nan 0.000 0.423 121 T N 5.759 120.376 114.554 0.104 0.000 2.749 121 T HA 0.233 4.584 4.350 0.002 0.000 0.295 121 T C 0.131 174.851 174.700 0.033 0.000 0.936 121 T CA -0.585 61.569 62.100 0.089 0.000 1.060 121 T CB 0.347 69.307 68.868 0.154 0.000 0.904 121 T HN 0.395 nan 8.240 nan 0.000 0.500 122 K N 1.997 122.396 120.400 -0.002 0.000 2.469 122 K HA 0.166 4.487 4.320 0.002 0.000 0.274 122 K C 0.572 177.184 176.600 0.021 0.000 0.983 122 K CA -0.091 56.195 56.287 -0.001 0.000 0.974 122 K CB 0.392 32.883 32.500 -0.015 0.000 0.913 122 K HN 0.452 nan 8.250 nan 0.000 0.493 123 S N 1.303 117.018 115.700 0.026 0.000 2.457 123 S HA 0.323 4.794 4.470 0.002 0.000 0.289 123 S C 1.093 175.711 174.600 0.029 0.000 1.163 123 S CA -0.239 57.980 58.200 0.032 0.000 1.078 123 S CB 1.208 64.432 63.200 0.039 0.000 0.987 123 S HN 0.645 nan 8.310 nan 0.000 0.482 124 A N 4.771 127.607 122.820 0.026 0.000 1.870 124 A HA -0.177 4.144 4.320 0.002 0.000 0.219 124 A C 1.054 178.652 177.584 0.023 0.000 1.224 124 A CA 1.814 53.864 52.037 0.022 0.000 0.650 124 A CB -1.200 17.812 19.000 0.020 0.000 0.836 124 A HN 0.974 nan 8.150 nan 0.000 0.454 125 N N 1.703 120.418 118.700 0.025 0.000 2.423 125 N HA 0.027 4.768 4.740 0.002 0.000 0.275 125 N C 0.561 176.092 175.510 0.035 0.000 1.283 125 N CA -0.045 53.019 53.050 0.024 0.000 0.932 125 N CB 0.504 39.004 38.487 0.022 0.000 1.185 125 N HN 0.270 nan 8.380 nan 0.000 0.483 126 L N 1.530 122.772 121.223 0.032 0.000 2.326 126 L HA -0.296 4.045 4.340 0.002 0.000 0.218 126 L C 2.415 179.330 176.870 0.074 0.000 1.098 126 L CA 1.951 56.820 54.840 0.048 0.000 0.778 126 L CB -1.638 40.438 42.059 0.029 0.000 0.893 126 L HN 0.725 nan 8.230 nan 0.000 0.440 127 S N -0.939 114.791 115.700 0.050 0.000 2.348 127 S HA -0.158 4.313 4.470 0.002 0.000 0.219 127 S C 2.206 176.883 174.600 0.129 0.000 1.033 127 S CA 1.150 59.385 58.200 0.059 0.000 0.974 127 S CB -0.436 62.770 63.200 0.011 0.000 0.868 127 S HN 0.441 nan 8.310 nan 0.000 0.459 128 Q N 1.215 121.068 119.800 0.088 0.000 2.181 128 Q HA 0.092 4.433 4.340 0.002 0.000 0.205 128 Q C 2.241 178.302 176.000 0.101 0.000 0.980 128 Q CA 1.690 57.545 55.803 0.087 0.000 0.862 128 Q CB -1.352 27.420 28.738 0.057 0.000 0.905 128 Q HN 0.628 nan 8.270 nan 0.000 0.429 129 L N -0.933 120.351 121.223 0.102 0.000 2.191 129 L HA 0.057 4.398 4.340 0.002 0.000 0.212 129 L C 2.243 179.182 176.870 0.116 0.000 1.103 129 L CA 1.748 56.640 54.840 0.086 0.000 0.769 129 L CB -0.528 41.575 42.059 0.073 0.000 0.908 129 L HN 0.506 nan 8.230 nan 0.000 0.438 130 F N -0.186 119.772 119.950 0.013 0.000 2.113 130 F HA -0.207 4.321 4.527 0.002 0.000 0.297 130 F C 2.520 178.336 175.800 0.025 0.000 1.103 130 F CA 1.673 59.683 58.000 0.018 0.000 1.248 130 F CB -0.194 38.815 39.000 0.016 0.000 0.999 130 F HN 0.128 nan 8.300 nan 0.000 0.475 131 Q N 0.478 120.393 119.800 0.191 0.000 2.226 131 Q HA -0.109 4.232 4.340 0.002 0.000 0.204 131 Q C 2.122 178.137 176.000 0.024 0.000 0.975 131 Q CA 1.514 57.376 55.803 0.097 0.000 0.866 131 Q CB -0.418 28.389 28.738 0.115 0.000 0.915 131 Q HN 0.554 nan 8.270 nan 0.000 0.440 132 I N -1.225 119.359 120.570 0.024 0.000 2.286 132 I HA -0.218 3.952 4.170 0.002 0.000 0.245 132 I C 1.786 177.895 176.117 -0.013 0.000 1.104 132 I CA 0.630 61.939 61.300 0.015 0.000 1.397 132 I CB -0.107 37.906 38.000 0.022 0.000 1.072 132 I HN 0.004 nan 8.210 nan 0.000 0.417 133 V N 0.739 120.612 119.914 -0.068 0.000 2.407 133 V HA -0.238 3.883 4.120 0.002 0.000 0.248 133 V C 2.471 178.497 176.094 -0.114 0.000 1.055 133 V CA 1.495 63.731 62.300 -0.106 0.000 1.049 133 V CB -0.670 31.040 31.823 -0.188 0.000 0.662 133 V HN 0.326 nan 8.190 nan 0.000 0.455 134 K N 0.605 120.905 120.400 -0.166 0.000 2.148 134 K HA -0.071 4.249 4.320 0.002 0.000 0.204 134 K C 2.215 178.812 176.600 -0.005 0.000 1.050 134 K CA 1.410 57.630 56.287 -0.111 0.000 0.942 134 K CB -0.914 31.518 32.500 -0.113 0.000 0.724 134 K HN 0.541 nan 8.250 nan 0.000 0.446 135 G N 1.226 110.036 108.800 0.017 0.000 2.402 135 G HA2 -0.191 3.770 3.960 0.002 0.000 0.216 135 G HA3 -0.191 3.770 3.960 0.002 0.000 0.216 135 G C 1.711 176.687 174.900 0.126 0.000 1.162 135 G CA 0.399 45.535 45.100 0.059 0.000 0.777 135 G HN 0.189 nan 8.290 nan 0.000 0.539 136 I N 0.441 121.094 120.570 0.139 0.000 2.179 136 I HA -0.181 3.990 4.170 0.002 0.000 0.242 136 I C 2.694 178.981 176.117 0.284 0.000 1.088 136 I CA 1.626 63.095 61.300 0.282 0.000 1.357 136 I CB -0.228 37.872 38.000 0.167 0.000 1.051 136 I HN 0.320 nan 8.210 nan 0.000 0.409 137 E N 1.083 121.358 120.200 0.124 0.000 2.038 137 E HA -0.321 4.030 4.350 0.002 0.000 0.195 137 E C 2.114 178.778 176.600 0.106 0.000 1.000 137 E CA 1.848 58.298 56.400 0.084 0.000 0.803 137 E CB -0.071 29.654 29.700 0.041 0.000 0.750 137 E HN 0.472 nan 8.360 nan 0.000 0.448 138 E N -0.590 119.668 120.200 0.097 0.000 2.051 138 E HA -0.208 4.143 4.350 0.002 0.000 0.192 138 E C 1.969 178.598 176.600 0.048 0.000 0.991 138 E CA 1.238 57.682 56.400 0.073 0.000 0.799 138 E CB -0.298 29.443 29.700 0.067 0.000 0.748 138 E HN 0.314 nan 8.360 nan 0.000 0.449 139 F N -0.380 119.529 119.950 -0.069 0.000 2.075 139 F HA -0.142 4.386 4.527 0.001 0.000 0.297 139 F C 1.584 177.210 175.800 -0.290 0.000 1.113 139 F CA 1.792 59.658 58.000 -0.224 0.000 1.218 139 F CB -0.431 38.352 39.000 -0.362 0.000 0.984 139 F HN 0.110 nan 8.300 nan 0.000 0.472 140 W N 0.091 121.380 121.300 -0.019 0.000 2.453 140 W HA 0.061 4.722 4.660 0.001 0.000 0.289 140 W C 1.870 178.302 176.519 -0.145 0.000 1.215 140 W CA 0.677 57.951 57.345 -0.119 0.000 1.297 140 W CB -0.365 29.106 29.460 0.019 0.000 1.113 140 W HN -0.098 nan 8.180 nan 0.000 0.551 141 L N -0.572 120.710 121.223 0.098 0.000 2.592 141 L HA 0.167 4.508 4.340 0.002 0.000 0.227 141 L C 1.912 178.793 176.870 0.018 0.000 1.127 141 L CA 0.489 55.354 54.840 0.041 0.000 0.884 141 L CB -0.074 41.986 42.059 0.002 0.000 1.065 141 L HN -0.055 nan 8.230 nan 0.000 0.457 142 S N -1.632 114.041 115.700 -0.045 0.000 3.448 142 S HA -0.008 4.463 4.470 0.002 0.000 0.254 142 S C 1.709 176.229 174.600 -0.134 0.000 1.102 142 S CA 0.570 58.737 58.200 -0.055 0.000 0.797 142 S CB 0.084 63.274 63.200 -0.015 0.000 0.891 142 S HN 0.178 nan 8.310 nan 0.000 0.474 143 T N 3.010 117.420 114.554 -0.238 0.000 2.770 143 T HA 0.356 4.707 4.350 0.002 0.000 0.263 143 T C 1.014 175.462 174.700 -0.421 0.000 1.039 143 T CA 1.076 62.982 62.100 -0.322 0.000 1.142 143 T CB -0.581 68.050 68.868 -0.395 0.000 0.868 143 T HN 0.595 nan 8.240 nan 0.000 0.435 144 A N 1.408 123.844 122.820 -0.641 0.000 2.346 144 A HA 0.466 4.787 4.320 0.002 0.000 0.252 144 A C 0.284 177.735 177.584 -0.221 0.000 1.089 144 A CA -0.203 51.529 52.037 -0.508 0.000 0.797 144 A CB 0.132 18.745 19.000 -0.644 0.000 1.047 144 A HN 0.265 nan 8.150 nan 0.000 0.494 145 T N 2.405 116.877 114.554 -0.137 0.000 2.770 145 T HA 0.472 4.823 4.350 0.002 0.000 0.297 145 T C 0.001 174.690 174.700 -0.018 0.000 0.997 145 T CA 0.014 62.076 62.100 -0.063 0.000 0.949 145 T CB -0.116 68.724 68.868 -0.047 0.000 0.941 145 T HN 0.420 nan 8.240 nan 0.000 0.457 146 L N 4.821 126.045 121.223 0.001 0.000 2.439 146 L HA 0.310 4.651 4.340 0.002 0.000 0.261 146 L C -1.027 175.853 176.870 0.017 0.000 1.153 146 L CA -2.081 52.779 54.840 0.033 0.000 0.808 146 L CB 0.743 42.823 42.059 0.034 0.000 1.126 146 L HN 0.387 nan 8.230 nan 0.000 0.460 147 P HA -0.059 nan 4.420 nan 0.000 0.219 147 P C 0.373 177.671 177.300 -0.003 0.000 1.150 147 P CA 0.490 63.594 63.100 0.007 0.000 0.814 147 P CB 0.126 31.830 31.700 0.007 0.000 0.787 148 S N 0.000 115.696 115.700 -0.006 0.000 2.498 148 S HA 0.000 4.471 4.470 0.002 0.000 0.327 148 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 148 S CB 0.000 63.184 63.200 -0.028 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517