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 1tx4_1_A DATA FIRST_RESID 39 DATA SEQUENCE PLPNQQFGVS LQHLQEKNPE QEPIPIVLRE TVAYLQAHAL TTEGIFRRSA DATA SEQUENCE NTQVVREVQQ KYNMGLPVDF DQYNALHLPA VILKTFLREL PEPLLTFDLY DATA SEQUENCE PHVVGFLNID ESQRVPATLQ VLQTLPEENY QVLRFLTAFL VQISAHSDQN DATA SEQUENCE KMTNTNLAVV FGPNLLWAKD AAITLKAINP INTFTKFLLD HQGELF 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 39 P HA 0.000 nan 4.420 nan 0.000 0.216 39 P C 0.000 177.328 177.300 0.047 0.000 1.155 39 P CA 0.000 63.123 63.100 0.039 0.000 0.800 39 P CB 0.000 31.708 31.700 0.013 0.000 0.726 40 L N 3.758 125.019 121.223 0.064 0.000 2.473 40 L HA 0.217 4.559 4.340 0.003 0.000 0.265 40 L C -0.551 176.369 176.870 0.083 0.000 1.243 40 L CA -1.226 53.654 54.840 0.068 0.000 0.822 40 L CB -0.441 41.663 42.059 0.075 0.000 1.101 40 L HN 0.348 nan 8.230 nan 0.000 0.507 41 P HA -0.098 nan 4.420 nan 0.000 0.220 41 P C 0.264 177.627 177.300 0.106 0.000 1.148 41 P CA 1.306 64.458 63.100 0.087 0.000 0.803 41 P CB 0.193 31.931 31.700 0.063 0.000 0.782 42 N N -1.134 117.629 118.700 0.105 0.000 2.238 42 N HA 0.057 4.799 4.740 0.003 0.000 0.222 42 N C 0.270 175.873 175.510 0.156 0.000 1.133 42 N CA -0.317 52.803 53.050 0.117 0.000 0.854 42 N CB -0.236 38.311 38.487 0.099 0.000 1.041 42 N HN -0.000 nan 8.380 nan 0.000 0.510 43 Q N 1.272 121.170 119.800 0.165 0.000 2.398 43 Q HA -0.115 4.227 4.340 0.003 0.000 0.329 43 Q C 0.719 176.843 176.000 0.207 0.000 1.079 43 Q CA 0.972 56.887 55.803 0.187 0.000 1.041 43 Q CB 0.471 29.296 28.738 0.145 0.000 1.084 43 Q HN 0.228 nan 8.270 nan 0.000 0.386 44 Q N 3.089 123.035 119.800 0.243 0.000 2.442 44 Q HA 0.168 4.510 4.340 0.003 0.000 0.228 44 Q C -0.380 175.667 176.000 0.078 0.000 0.902 44 Q CA 0.501 56.390 55.803 0.144 0.000 0.933 44 Q CB 0.417 29.169 28.738 0.022 0.000 1.071 44 Q HN 0.561 nan 8.270 nan 0.000 0.562 45 F N 0.605 120.654 119.950 0.165 0.000 2.385 45 F HA 0.472 5.002 4.527 0.004 0.000 0.336 45 F C 1.381 177.183 175.800 0.003 0.000 1.100 45 F CA 0.429 58.477 58.000 0.080 0.000 1.116 45 F CB 1.481 40.533 39.000 0.088 0.000 1.166 45 F HN 0.290 nan 8.300 nan 0.000 0.511 46 G N 1.522 110.356 108.800 0.057 0.000 2.147 46 G HA2 -0.090 3.872 3.960 0.003 0.000 0.244 46 G HA3 -0.090 3.872 3.960 0.003 0.000 0.244 46 G C -0.616 174.283 174.900 -0.003 0.000 1.005 46 G CA 0.068 45.185 45.100 0.028 0.000 0.713 46 G HN 1.098 nan 8.290 nan 0.000 0.515 47 V N -2.224 117.675 119.914 -0.025 0.000 2.914 47 V HA 0.935 5.057 4.120 0.003 0.000 0.314 47 V C 0.634 176.730 176.094 0.003 0.000 1.084 47 V CA -0.298 61.992 62.300 -0.016 0.000 0.963 47 V CB 1.585 33.420 31.823 0.021 0.000 1.025 47 V HN 1.532 nan 8.190 nan 0.000 0.432 48 S N 2.993 118.710 115.700 0.028 0.000 2.573 48 S HA 0.278 4.750 4.470 0.003 0.000 0.277 48 S C 0.975 175.631 174.600 0.093 0.000 1.346 48 S CA -0.232 57.998 58.200 0.049 0.000 1.034 48 S CB 0.447 63.682 63.200 0.059 0.000 0.879 48 S HN 0.814 nan 8.310 nan 0.000 0.528 49 L N 1.333 122.595 121.223 0.066 0.000 2.127 49 L HA -0.177 4.165 4.340 0.003 0.000 0.211 49 L C 2.735 179.648 176.870 0.072 0.000 1.089 49 L CA 1.283 56.174 54.840 0.084 0.000 0.757 49 L CB -0.669 41.433 42.059 0.071 0.000 0.899 49 L HN 0.683 nan 8.230 nan 0.000 0.434 50 Q N -1.135 118.709 119.800 0.073 0.000 2.079 50 Q HA -0.228 4.113 4.340 0.003 0.000 0.200 50 Q C 2.070 178.116 176.000 0.076 0.000 0.974 50 Q CA 1.736 57.577 55.803 0.063 0.000 0.840 50 Q CB -0.588 28.186 28.738 0.060 0.000 0.898 50 Q HN 0.528 nan 8.270 nan 0.000 0.430 51 H N 0.142 119.224 119.070 0.021 0.000 2.353 51 H HA -0.034 4.523 4.556 0.003 0.000 0.300 51 H C 1.607 176.948 175.328 0.023 0.000 1.090 51 H CA 1.496 57.557 56.048 0.022 0.000 1.327 51 H CB -0.147 29.630 29.762 0.025 0.000 1.383 51 H HN 0.170 nan 8.280 nan 0.000 0.508 52 L N -0.001 121.229 121.223 0.012 0.000 2.083 52 L HA -0.187 4.155 4.340 0.003 0.000 0.209 52 L C 2.780 179.598 176.870 -0.086 0.000 1.083 52 L CA 1.716 56.525 54.840 -0.051 0.000 0.752 52 L CB -0.506 41.592 42.059 0.065 0.000 0.899 52 L HN 0.461 nan 8.230 nan 0.000 0.433 53 Q N 0.370 120.142 119.800 -0.046 0.000 2.050 53 Q HA -0.237 4.104 4.340 0.003 0.000 0.202 53 Q C 2.057 178.017 176.000 -0.067 0.000 0.980 53 Q CA 1.816 57.591 55.803 -0.047 0.000 0.840 53 Q CB -0.046 28.679 28.738 -0.021 0.000 0.898 53 Q HN 0.475 nan 8.270 nan 0.000 0.424 54 E N 0.578 120.730 120.200 -0.080 0.000 2.478 54 E HA -0.181 4.170 4.350 0.003 0.000 0.198 54 E C 1.091 177.630 176.600 -0.102 0.000 1.046 54 E CA 0.879 57.235 56.400 -0.073 0.000 0.870 54 E CB 0.007 29.680 29.700 -0.046 0.000 0.818 54 E HN 0.395 nan 8.360 nan 0.000 0.527 55 K N 0.500 120.807 120.400 -0.156 0.000 2.288 55 K HA 0.005 4.327 4.320 0.003 0.000 0.201 55 K C 0.941 177.494 176.600 -0.077 0.000 1.048 55 K CA 0.257 56.461 56.287 -0.138 0.000 0.956 55 K CB -0.025 32.364 32.500 -0.185 0.000 0.746 55 K HN 0.008 nan 8.250 nan 0.000 0.461 56 N N 1.238 119.898 118.700 -0.068 0.000 2.434 56 N HA 0.050 4.792 4.740 0.003 0.000 0.272 56 N C -1.891 173.596 175.510 -0.037 0.000 1.040 56 N CA -1.890 51.132 53.050 -0.047 0.000 0.956 56 N CB 1.380 39.837 38.487 -0.050 0.000 1.108 56 N HN -0.148 nan 8.380 nan 0.000 0.481 57 P HA -0.131 nan 4.420 nan 0.000 0.216 57 P C 0.319 177.607 177.300 -0.020 0.000 1.150 57 P CA 1.401 64.488 63.100 -0.021 0.000 0.837 57 P CB 0.467 32.157 31.700 -0.016 0.000 0.786 58 E N -0.149 120.038 120.200 -0.022 0.000 2.481 58 E HA -0.066 4.286 4.350 0.003 0.000 0.195 58 E C 0.584 177.170 176.600 -0.024 0.000 1.047 58 E CA -0.019 56.369 56.400 -0.020 0.000 0.867 58 E CB -0.288 29.399 29.700 -0.021 0.000 0.858 58 E HN 0.365 nan 8.360 nan 0.000 0.513 59 Q N 0.496 120.279 119.800 -0.029 0.000 2.453 59 Q HA -0.244 4.098 4.340 0.003 0.000 0.294 59 Q C -1.315 174.664 176.000 -0.034 0.000 1.295 59 Q CA 0.722 56.506 55.803 -0.030 0.000 0.853 59 Q CB -2.390 26.336 28.738 -0.021 0.000 1.193 59 Q HN 0.347 nan 8.270 nan 0.000 0.461 60 E N 1.488 121.660 120.200 -0.046 0.000 2.417 60 E HA 0.028 4.380 4.350 0.003 0.000 0.261 60 E C -1.372 175.182 176.600 -0.076 0.000 1.000 60 E CA -0.870 55.492 56.400 -0.064 0.000 0.919 60 E CB 0.682 30.334 29.700 -0.080 0.000 0.955 60 E HN 0.354 nan 8.360 nan 0.000 0.455 61 P HA -0.022 nan 4.420 nan 0.000 0.222 61 P C 0.340 177.562 177.300 -0.130 0.000 1.153 61 P CA 0.794 63.849 63.100 -0.075 0.000 0.798 61 P CB 0.396 32.067 31.700 -0.048 0.000 0.796 62 I N 3.086 123.520 120.570 -0.226 0.000 2.325 62 I HA 0.258 4.430 4.170 0.003 0.000 0.291 62 I C -2.127 173.826 176.117 -0.273 0.000 1.019 62 I CA -3.335 57.758 61.300 -0.344 0.000 1.302 62 I CB 0.252 37.833 38.000 -0.699 0.000 1.401 62 I HN -0.089 nan 8.210 nan 0.000 0.485 63 P HA 0.234 nan 4.420 nan 0.000 0.274 63 P C 1.244 178.341 177.300 -0.339 0.000 1.246 63 P CA -0.426 62.524 63.100 -0.250 0.000 0.795 63 P CB 1.757 33.339 31.700 -0.195 0.000 1.006 64 I N 1.310 121.720 120.570 -0.267 0.000 2.208 64 I HA -0.232 3.940 4.170 0.003 0.000 0.245 64 I C 1.818 177.754 176.117 -0.301 0.000 1.097 64 I CA 1.620 62.807 61.300 -0.189 0.000 1.363 64 I CB -0.040 37.932 38.000 -0.046 0.000 1.051 64 I HN 0.005 nan 8.210 nan 0.000 0.413 65 V N 0.855 120.387 119.914 -0.637 0.000 2.295 65 V HA -0.291 3.831 4.120 0.003 0.000 0.246 65 V C 2.395 178.202 176.094 -0.478 0.000 1.049 65 V CA 1.495 63.322 62.300 -0.790 0.000 1.024 65 V CB -0.661 30.435 31.823 -1.213 0.000 0.648 65 V HN 0.372 nan 8.190 nan 0.000 0.447 66 L N -0.399 120.468 121.223 -0.593 0.000 2.093 66 L HA -0.057 4.285 4.340 0.003 0.000 0.208 66 L C 2.559 179.382 176.870 -0.078 0.000 1.085 66 L CA 1.683 56.354 54.840 -0.280 0.000 0.755 66 L CB -1.063 40.833 42.059 -0.271 0.000 0.904 66 L HN 0.253 nan 8.230 nan 0.000 0.435 67 R N -0.513 119.890 120.500 -0.161 0.000 2.070 67 R HA -0.170 4.172 4.340 0.003 0.000 0.233 67 R C 2.105 178.440 176.300 0.057 0.000 1.137 67 R CA 1.659 57.726 56.100 -0.055 0.000 0.945 67 R CB -0.318 29.916 30.300 -0.111 0.000 0.845 67 R HN 0.486 nan 8.270 nan 0.000 0.430 68 E N -0.257 119.990 120.200 0.077 0.000 2.047 68 E HA -0.137 4.215 4.350 0.003 0.000 0.191 68 E C 2.146 178.900 176.600 0.256 0.000 0.987 68 E CA 1.761 58.296 56.400 0.225 0.000 0.799 68 E CB -0.107 29.806 29.700 0.355 0.000 0.752 68 E HN 0.475 nan 8.360 nan 0.000 0.449 69 T N -0.526 114.121 114.554 0.154 0.000 2.746 69 T HA -0.117 4.235 4.350 0.003 0.000 0.267 69 T C 2.174 176.841 174.700 -0.056 0.000 1.039 69 T CA 1.044 63.137 62.100 -0.013 0.000 1.142 69 T CB -0.679 68.156 68.868 -0.056 0.000 0.866 69 T HN -0.060 nan 8.240 nan 0.000 0.444 70 V N 2.286 122.110 119.914 -0.149 0.000 2.343 70 V HA -0.101 4.021 4.120 0.003 0.000 0.247 70 V C 3.256 179.220 176.094 -0.216 0.000 1.051 70 V CA 1.746 63.744 62.300 -0.503 0.000 1.036 70 V CB -1.426 30.022 31.823 -0.625 0.000 0.654 70 V HN 0.707 nan 8.190 nan 0.000 0.451 71 A N -1.282 121.537 122.820 -0.000 0.000 1.902 71 A HA -0.262 4.060 4.320 0.003 0.000 0.217 71 A C 2.149 179.812 177.584 0.131 0.000 1.181 71 A CA 2.034 54.118 52.037 0.077 0.000 0.623 71 A CB -0.771 18.305 19.000 0.128 0.000 0.818 71 A HN 0.610 nan 8.150 nan 0.000 0.443 72 Y N 0.457 120.809 120.300 0.087 0.000 2.145 72 Y HA -0.151 4.401 4.550 0.002 0.000 0.286 72 Y C 2.044 178.035 175.900 0.153 0.000 1.145 72 Y CA 1.918 60.121 58.100 0.172 0.000 1.148 72 Y CB -0.239 38.305 38.460 0.140 0.000 0.981 72 Y HN 0.223 nan 8.280 nan 0.000 0.507 73 L N -0.298 121.027 121.223 0.170 0.000 2.083 73 L HA -0.276 4.066 4.340 0.003 0.000 0.209 73 L C 2.411 179.365 176.870 0.141 0.000 1.083 73 L CA 1.563 56.492 54.840 0.149 0.000 0.752 73 L CB -0.644 41.571 42.059 0.260 0.000 0.899 73 L HN 0.284 nan 8.230 nan 0.000 0.433 74 Q N -0.294 119.587 119.800 0.135 0.000 2.124 74 Q HA -0.165 4.177 4.340 0.003 0.000 0.202 74 Q C 2.389 178.354 176.000 -0.059 0.000 0.977 74 Q CA 1.584 57.444 55.803 0.095 0.000 0.850 74 Q CB -0.215 28.574 28.738 0.085 0.000 0.901 74 Q HN 0.575 nan 8.270 nan 0.000 0.429 75 A N -0.416 122.319 122.820 -0.141 0.000 2.016 75 A HA -0.105 4.217 4.320 0.003 0.000 0.217 75 A C 0.973 178.216 177.584 -0.569 0.000 1.162 75 A CA 1.238 53.054 52.037 -0.368 0.000 0.662 75 A CB -0.125 18.595 19.000 -0.467 0.000 0.812 75 A HN 0.361 nan 8.150 nan 0.000 0.450 76 H N -2.865 116.039 119.070 -0.276 0.000 3.091 76 H HA 0.452 5.011 4.556 0.004 0.000 0.249 76 H C 1.616 176.837 175.328 -0.178 0.000 0.985 76 H CA 0.573 56.462 56.048 -0.265 0.000 1.177 76 H CB 0.592 30.083 29.762 -0.451 0.000 1.456 76 H HN 0.421 nan 8.280 nan 0.000 0.467 77 A N 0.731 123.531 122.820 -0.032 0.000 2.430 77 A HA 0.228 4.550 4.320 0.003 0.000 0.243 77 A C 1.451 178.991 177.584 -0.074 0.000 1.254 77 A CA -0.161 51.842 52.037 -0.057 0.000 0.914 77 A CB -0.337 18.622 19.000 -0.068 0.000 0.998 77 A HN 0.248 nan 8.150 nan 0.000 0.515 78 L N -0.900 120.248 121.223 -0.124 0.000 2.187 78 L HA -0.101 4.241 4.340 0.003 0.000 0.213 78 L C 1.913 178.675 176.870 -0.180 0.000 1.100 78 L CA 1.510 56.220 54.840 -0.218 0.000 0.765 78 L CB -0.269 41.493 42.059 -0.495 0.000 0.904 78 L HN 0.300 nan 8.230 nan 0.000 0.437 79 T N -1.198 113.277 114.554 -0.132 0.000 3.174 79 T HA 0.085 4.437 4.350 0.003 0.000 0.269 79 T C 0.456 175.142 174.700 -0.023 0.000 1.017 79 T CA -0.015 62.048 62.100 -0.061 0.000 0.899 79 T CB 0.020 68.839 68.868 -0.082 0.000 1.077 79 T HN 0.061 nan 8.240 nan 0.000 0.552 80 T N 2.792 117.330 114.554 -0.027 0.000 2.749 80 T HA 0.201 4.553 4.350 0.003 0.000 0.295 80 T C 0.040 174.767 174.700 0.046 0.000 0.936 80 T CA -0.355 61.741 62.100 -0.007 0.000 1.060 80 T CB 1.063 69.886 68.868 -0.074 0.000 0.904 80 T HN 0.337 nan 8.240 nan 0.000 0.500 81 E N 2.160 122.399 120.200 0.065 0.000 2.480 81 E HA 0.247 4.599 4.350 0.003 0.000 0.258 81 E C 1.185 177.861 176.600 0.127 0.000 0.984 81 E CA 0.633 57.081 56.400 0.079 0.000 0.930 81 E CB -0.094 29.643 29.700 0.063 0.000 0.936 81 E HN 0.966 nan 8.360 nan 0.000 0.466 82 G N 4.188 113.054 108.800 0.111 0.000 2.143 82 G HA2 -0.304 3.658 3.960 0.003 0.000 0.248 82 G HA3 -0.304 3.658 3.960 0.003 0.000 0.248 82 G C 0.199 175.201 174.900 0.171 0.000 0.991 82 G CA 0.106 45.272 45.100 0.110 0.000 0.689 82 G HN 0.618 nan 8.290 nan 0.000 0.522 83 I N -0.091 120.584 120.570 0.175 0.000 2.752 83 I HA 0.423 4.594 4.170 0.003 0.000 0.289 83 I C 1.351 177.552 176.117 0.140 0.000 1.197 83 I CA 0.827 62.172 61.300 0.077 0.000 1.432 83 I CB -0.363 37.587 38.000 -0.084 0.000 1.359 83 I HN 0.568 nan 8.210 nan 0.000 0.571 84 F N 3.595 123.671 119.950 0.209 0.000 2.502 84 F HA -0.295 4.235 4.527 0.005 0.000 0.480 84 F C 1.748 177.590 175.800 0.069 0.000 0.543 84 F CA 1.373 59.462 58.000 0.148 0.000 1.350 84 F CB -1.517 37.627 39.000 0.240 0.000 1.999 84 F HN 0.615 nan 8.300 nan 0.000 0.267 85 R N 0.495 121.104 120.500 0.182 0.000 2.146 85 R HA 0.148 4.489 4.340 0.003 0.000 0.206 85 R C 0.985 177.275 176.300 -0.016 0.000 1.049 85 R CA 0.252 56.400 56.100 0.081 0.000 1.029 85 R CB 0.288 30.627 30.300 0.066 0.000 0.949 85 R HN -0.074 nan 8.270 nan 0.000 0.471 86 R N 1.166 121.594 120.500 -0.120 0.000 2.539 86 R HA 0.178 4.520 4.340 0.003 0.000 0.275 86 R C -0.148 176.045 176.300 -0.178 0.000 1.077 86 R CA -0.034 55.891 56.100 -0.293 0.000 1.097 86 R CB 1.470 31.261 30.300 -0.848 0.000 1.018 86 R HN 0.108 nan 8.270 nan 0.000 0.483 87 S N 0.303 115.919 115.700 -0.140 0.000 2.634 87 S HA 0.508 4.980 4.470 0.003 0.000 0.261 87 S C 0.114 174.690 174.600 -0.040 0.000 1.271 87 S CA -0.530 57.631 58.200 -0.064 0.000 0.985 87 S CB 1.323 64.494 63.200 -0.049 0.000 0.968 87 S HN 0.716 nan 8.310 nan 0.000 0.568 88 A N 0.992 123.807 122.820 -0.009 0.000 2.437 88 A HA 0.575 4.897 4.320 0.003 0.000 0.292 88 A C -0.276 177.306 177.584 -0.005 0.000 1.173 88 A CA -0.853 51.189 52.037 0.008 0.000 0.785 88 A CB 0.604 19.609 19.000 0.008 0.000 1.351 88 A HN 0.791 nan 8.150 nan 0.000 0.431 89 N N -0.038 118.661 118.700 -0.002 0.000 2.497 89 N HA 0.033 4.775 4.740 0.003 0.000 0.268 89 N C 0.719 176.220 175.510 -0.016 0.000 1.171 89 N CA 0.477 53.525 53.050 -0.005 0.000 0.948 89 N CB 0.929 39.420 38.487 0.007 0.000 1.069 89 N HN 0.524 nan 8.380 nan 0.000 0.460 90 T N 2.725 117.269 114.554 -0.017 0.000 2.635 90 T HA -0.251 4.100 4.350 0.003 0.000 0.267 90 T C 1.662 176.345 174.700 -0.028 0.000 1.040 90 T CA 1.653 63.738 62.100 -0.024 0.000 1.156 90 T CB -0.255 68.601 68.868 -0.021 0.000 0.863 90 T HN 0.606 nan 8.240 nan 0.000 0.430 91 Q N 0.730 120.518 119.800 -0.019 0.000 2.050 91 Q HA -0.068 4.274 4.340 0.003 0.000 0.202 91 Q C 2.237 178.224 176.000 -0.021 0.000 0.980 91 Q CA 1.512 57.304 55.803 -0.017 0.000 0.840 91 Q CB -0.768 27.966 28.738 -0.006 0.000 0.898 91 Q HN 0.392 nan 8.270 nan 0.000 0.424 92 V N -0.408 119.495 119.914 -0.018 0.000 2.287 92 V HA -0.256 3.866 4.120 0.003 0.000 0.248 92 V C 2.327 178.374 176.094 -0.079 0.000 1.053 92 V CA 1.660 63.938 62.300 -0.035 0.000 1.027 92 V CB -0.730 31.073 31.823 -0.034 0.000 0.646 92 V HN 0.267 nan 8.190 nan 0.000 0.447 93 V N -0.200 119.672 119.914 -0.071 0.000 2.324 93 V HA -0.329 3.793 4.120 0.003 0.000 0.250 93 V C 2.613 178.650 176.094 -0.096 0.000 1.060 93 V CA 2.307 64.562 62.300 -0.075 0.000 1.042 93 V CB -0.805 30.985 31.823 -0.054 0.000 0.650 93 V HN 0.477 nan 8.190 nan 0.000 0.450 94 R N -0.372 120.080 120.500 -0.081 0.000 2.091 94 R HA -0.181 4.161 4.340 0.003 0.000 0.238 94 R C 2.346 178.600 176.300 -0.075 0.000 1.136 94 R CA 1.848 57.896 56.100 -0.086 0.000 0.959 94 R CB -0.286 29.979 30.300 -0.057 0.000 0.856 94 R HN 0.638 nan 8.270 nan 0.000 0.437 95 E N -0.116 120.054 120.200 -0.049 0.000 2.106 95 E HA -0.135 4.217 4.350 0.003 0.000 0.192 95 E C 2.027 178.609 176.600 -0.031 0.000 0.984 95 E CA 1.177 57.561 56.400 -0.027 0.000 0.806 95 E CB 0.074 29.776 29.700 0.003 0.000 0.750 95 E HN 0.110 nan 8.360 nan 0.000 0.458 96 V N 1.542 121.425 119.914 -0.053 0.000 2.343 96 V HA -0.283 3.839 4.120 0.003 0.000 0.247 96 V C 2.245 178.381 176.094 0.071 0.000 1.051 96 V CA 1.782 64.064 62.300 -0.030 0.000 1.036 96 V CB -0.509 31.285 31.823 -0.048 0.000 0.654 96 V HN 0.248 nan 8.190 nan 0.000 0.451 97 Q N -0.451 119.307 119.800 -0.069 0.000 2.096 97 Q HA -0.284 4.057 4.340 0.003 0.000 0.204 97 Q C 2.386 178.395 176.000 0.016 0.000 0.982 97 Q CA 1.914 57.575 55.803 -0.237 0.000 0.850 97 Q CB -0.238 28.113 28.738 -0.644 0.000 0.901 97 Q HN 0.696 nan 8.270 nan 0.000 0.422 98 Q N 0.587 120.382 119.800 -0.008 0.000 2.096 98 Q HA -0.201 4.141 4.340 0.003 0.000 0.204 98 Q C 2.028 178.061 176.000 0.056 0.000 0.982 98 Q CA 1.257 57.076 55.803 0.027 0.000 0.850 98 Q CB -0.131 28.608 28.738 0.001 0.000 0.901 98 Q HN 0.213 nan 8.270 nan 0.000 0.422 99 K N -0.112 120.301 120.400 0.021 0.000 2.026 99 K HA -0.189 4.133 4.320 0.003 0.000 0.208 99 K C 1.871 178.464 176.600 -0.012 0.000 1.048 99 K CA 1.312 57.575 56.287 -0.041 0.000 0.929 99 K CB -0.068 32.356 32.500 -0.127 0.000 0.713 99 K HN 0.134 nan 8.250 nan 0.000 0.439 100 Y N 1.349 121.718 120.300 0.115 0.000 2.145 100 Y HA -0.189 4.363 4.550 0.003 0.000 0.286 100 Y C 2.131 178.131 175.900 0.166 0.000 1.145 100 Y CA 1.430 59.633 58.100 0.171 0.000 1.148 100 Y CB -0.347 38.326 38.460 0.355 0.000 0.981 100 Y HN 0.200 nan 8.280 nan 0.000 0.507 101 N N -0.425 118.489 118.700 0.358 0.000 2.309 101 N HA -0.139 4.603 4.740 0.003 0.000 0.182 101 N C 1.550 177.155 175.510 0.159 0.000 1.018 101 N CA 1.301 54.506 53.050 0.258 0.000 0.876 101 N CB -0.376 38.245 38.487 0.223 0.000 0.972 101 N HN 0.401 nan 8.380 nan 0.000 0.434 102 M N -0.601 119.069 119.600 0.117 0.000 2.595 102 M HA 0.109 4.591 4.480 0.003 0.000 0.248 102 M C 0.839 177.175 176.300 0.060 0.000 1.119 102 M CA 0.324 55.666 55.300 0.070 0.000 1.079 102 M CB 0.188 32.810 32.600 0.038 0.000 1.472 102 M HN 0.188 nan 8.290 nan 0.000 0.501 103 G N 1.691 110.540 108.800 0.081 0.000 2.160 103 G HA2 -0.248 3.714 3.960 0.003 0.000 0.251 103 G HA3 -0.248 3.714 3.960 0.003 0.000 0.251 103 G C -0.100 174.810 174.900 0.016 0.000 1.008 103 G CA -0.190 44.948 45.100 0.064 0.000 0.724 103 G HN 0.403 nan 8.290 nan 0.000 0.514 104 L N 1.400 122.612 121.223 -0.017 0.000 2.326 104 L HA 0.414 4.756 4.340 0.003 0.000 0.278 104 L C -1.405 175.389 176.870 -0.128 0.000 1.092 104 L CA -2.192 52.610 54.840 -0.063 0.000 0.810 104 L CB 0.973 42.991 42.059 -0.068 0.000 1.153 104 L HN -0.051 nan 8.230 nan 0.000 0.439 105 P HA 0.058 nan 4.420 nan 0.000 0.267 105 P C -0.771 176.375 177.300 -0.256 0.000 1.205 105 P CA -0.084 62.923 63.100 -0.155 0.000 0.765 105 P CB 0.857 32.497 31.700 -0.100 0.000 0.828 106 V N 3.886 123.570 119.914 -0.383 0.000 2.398 106 V HA 0.292 4.414 4.120 0.003 0.000 0.286 106 V C 0.135 175.942 176.094 -0.478 0.000 1.026 106 V CA -0.112 61.863 62.300 -0.542 0.000 0.868 106 V CB 1.529 32.765 31.823 -0.978 0.000 0.982 106 V HN 0.523 nan 8.190 nan 0.000 0.443 107 D N 3.246 123.381 120.400 -0.442 0.000 2.471 107 D HA 0.360 5.001 4.640 0.003 0.000 0.245 107 D C 0.333 176.401 176.300 -0.387 0.000 1.116 107 D CA -0.545 53.252 54.000 -0.339 0.000 0.853 107 D CB 1.278 41.954 40.800 -0.207 0.000 1.123 107 D HN 0.281 nan 8.370 nan 0.000 0.540 108 F N 1.282 121.057 119.950 -0.291 0.000 2.546 108 F HA -0.039 4.489 4.527 0.001 0.000 0.298 108 F C 1.907 177.495 175.800 -0.352 0.000 1.120 108 F CA 0.390 58.110 58.000 -0.467 0.000 1.456 108 F CB 0.017 38.213 39.000 -1.340 0.000 1.088 108 F HN 0.368 nan 8.300 nan 0.000 0.572 109 D N -0.086 120.272 120.400 -0.070 0.000 2.263 109 D HA -0.158 4.484 4.640 0.003 0.000 0.208 109 D C 2.041 178.284 176.300 -0.095 0.000 0.971 109 D CA 0.849 54.869 54.000 0.034 0.000 0.867 109 D CB -0.237 40.606 40.800 0.072 0.000 0.929 109 D HN 0.413 nan 8.370 nan 0.000 0.492 110 Q N -0.829 118.786 119.800 -0.309 0.000 2.224 110 Q HA -0.102 4.239 4.340 0.003 0.000 0.203 110 Q C 0.014 175.688 176.000 -0.544 0.000 0.970 110 Q CA 0.775 56.246 55.803 -0.553 0.000 0.865 110 Q CB 0.177 28.338 28.738 -0.962 0.000 0.922 110 Q HN 0.385 nan 8.270 nan 0.000 0.445 111 Y N 0.126 120.412 120.300 -0.024 0.000 2.496 111 Y HA 0.157 4.708 4.550 0.001 0.000 0.331 111 Y C 1.219 177.128 175.900 0.015 0.000 1.140 111 Y CA -1.172 56.930 58.100 0.003 0.000 1.166 111 Y CB 0.547 39.028 38.460 0.034 0.000 1.249 111 Y HN -0.082 nan 8.280 nan 0.000 0.479 112 N N 1.223 120.034 118.700 0.186 0.000 2.043 112 N HA -0.123 4.619 4.740 0.003 0.000 0.193 112 N C 0.270 175.842 175.510 0.103 0.000 1.037 112 N CA 1.384 54.501 53.050 0.111 0.000 0.851 112 N CB -0.410 38.132 38.487 0.091 0.000 1.027 112 N HN 0.574 nan 8.380 nan 0.000 0.422 113 A N 0.100 122.989 122.820 0.115 0.000 2.340 113 A HA 0.550 4.871 4.320 0.003 0.000 0.331 113 A C 1.021 178.607 177.584 0.004 0.000 1.140 113 A CA -0.623 51.453 52.037 0.065 0.000 0.801 113 A CB 1.047 20.118 19.000 0.118 0.000 1.234 113 A HN 0.137 nan 8.150 nan 0.000 0.469 114 L N 1.289 122.438 121.223 -0.123 0.000 2.362 114 L HA -0.095 4.247 4.340 0.003 0.000 0.219 114 L C 1.631 178.309 176.870 -0.320 0.000 1.134 114 L CA 0.723 55.444 54.840 -0.198 0.000 0.807 114 L CB -0.419 41.488 42.059 -0.254 0.000 0.927 114 L HN 0.802 nan 8.230 nan 0.000 0.447 115 H N -0.669 118.359 119.070 -0.070 0.000 2.495 115 H HA -0.093 4.464 4.556 0.002 0.000 0.287 115 H C 2.080 177.336 175.328 -0.119 0.000 1.033 115 H CA 0.872 56.853 56.048 -0.112 0.000 1.307 115 H CB 0.217 29.938 29.762 -0.069 0.000 1.401 115 H HN 0.251 nan 8.280 nan 0.000 0.555 116 L N 2.499 123.704 121.223 -0.030 0.000 1.970 116 L HA -0.071 4.271 4.340 0.003 0.000 0.212 116 L C -0.641 176.126 176.870 -0.172 0.000 1.071 116 L CA 1.776 56.567 54.840 -0.081 0.000 0.751 116 L CB -1.292 40.705 42.059 -0.103 0.000 0.889 116 L HN 0.079 nan 8.230 nan 0.000 0.432 117 P HA -0.160 nan 4.420 nan 0.000 0.218 117 P C 1.394 178.545 177.300 -0.247 0.000 1.149 117 P CA 2.018 64.719 63.100 -0.666 0.000 0.817 117 P CB -0.212 30.761 31.700 -1.211 0.000 0.785 118 A N 0.174 122.859 122.820 -0.224 0.000 1.877 118 A HA -0.117 4.205 4.320 0.003 0.000 0.216 118 A C 2.485 180.145 177.584 0.127 0.000 1.186 118 A CA 1.915 53.831 52.037 -0.202 0.000 0.620 118 A CB -1.647 16.941 19.000 -0.687 0.000 0.822 118 A HN 0.061 nan 8.150 nan 0.000 0.443 119 V N 0.633 120.576 119.914 0.048 0.000 2.343 119 V HA -0.233 3.889 4.120 0.003 0.000 0.247 119 V C 2.430 178.604 176.094 0.133 0.000 1.051 119 V CA 1.631 63.986 62.300 0.091 0.000 1.036 119 V CB -0.664 31.185 31.823 0.043 0.000 0.654 119 V HN 0.506 nan 8.190 nan 0.000 0.451 120 I N -0.354 120.293 120.570 0.127 0.000 2.226 120 I HA -0.246 3.926 4.170 0.003 0.000 0.245 120 I C 2.418 178.720 176.117 0.308 0.000 1.100 120 I CA 1.701 63.145 61.300 0.241 0.000 1.374 120 I CB -0.936 37.238 38.000 0.290 0.000 1.057 120 I HN 0.325 nan 8.210 nan 0.000 0.413 121 L N 0.938 122.313 121.223 0.254 0.000 2.012 121 L HA -0.265 4.077 4.340 0.003 0.000 0.210 121 L C 2.686 179.767 176.870 0.351 0.000 1.073 121 L CA 1.760 56.782 54.840 0.303 0.000 0.748 121 L CB -0.253 42.038 42.059 0.386 0.000 0.891 121 L HN 0.175 nan 8.230 nan 0.000 0.431 122 K N -1.124 119.445 120.400 0.282 0.000 2.057 122 K HA -0.121 4.201 4.320 0.003 0.000 0.206 122 K C 1.913 178.613 176.600 0.167 0.000 1.050 122 K CA 1.795 58.155 56.287 0.121 0.000 0.935 122 K CB -0.299 32.169 32.500 -0.054 0.000 0.715 122 K HN 0.383 nan 8.250 nan 0.000 0.439 123 T N 1.477 116.158 114.554 0.212 0.000 2.684 123 T HA -0.183 4.169 4.350 0.003 0.000 0.267 123 T C 1.480 176.401 174.700 0.368 0.000 1.036 123 T CA 1.334 63.574 62.100 0.233 0.000 1.148 123 T CB -0.409 68.586 68.868 0.211 0.000 0.863 123 T HN 0.191 nan 8.240 nan 0.000 0.436 124 F N 1.746 121.904 119.950 0.346 0.000 2.091 124 F HA -0.143 4.385 4.527 0.002 0.000 0.299 124 F C 1.964 177.828 175.800 0.107 0.000 1.103 124 F CA 1.328 59.400 58.000 0.119 0.000 1.228 124 F CB -0.489 38.426 39.000 -0.142 0.000 0.984 124 F HN 0.065 nan 8.300 nan 0.000 0.477 125 L N 0.146 121.500 121.223 0.218 0.000 2.046 125 L HA -0.214 4.127 4.340 0.003 0.000 0.208 125 L C 2.678 179.642 176.870 0.157 0.000 1.077 125 L CA 1.846 56.781 54.840 0.159 0.000 0.747 125 L CB -0.779 41.450 42.059 0.283 0.000 0.896 125 L HN 0.174 nan 8.230 nan 0.000 0.432 126 R N 0.739 121.307 120.500 0.114 0.000 2.148 126 R HA -0.143 4.199 4.340 0.003 0.000 0.227 126 R C 1.537 177.759 176.300 -0.131 0.000 1.103 126 R CA 1.389 57.468 56.100 -0.036 0.000 0.983 126 R CB -0.114 30.135 30.300 -0.085 0.000 0.874 126 R HN 0.418 nan 8.270 nan 0.000 0.451 127 E N 0.669 120.848 120.200 -0.036 0.000 2.479 127 E HA 0.092 4.444 4.350 0.003 0.000 0.193 127 E C -0.058 176.511 176.600 -0.052 0.000 1.049 127 E CA -0.305 56.075 56.400 -0.034 0.000 0.870 127 E CB 0.233 29.983 29.700 0.085 0.000 0.944 127 E HN 0.330 nan 8.360 nan 0.000 0.492 128 L N 1.909 123.091 121.223 -0.068 0.000 2.514 128 L HA -0.025 4.317 4.340 0.003 0.000 0.280 128 L C -1.347 175.592 176.870 0.115 0.000 1.223 128 L CA -1.007 53.795 54.840 -0.062 0.000 0.864 128 L CB 0.190 42.202 42.059 -0.078 0.000 1.118 128 L HN -0.123 nan 8.230 nan 0.000 0.494 129 P HA -0.121 nan 4.420 nan 0.000 0.216 129 P C -0.123 177.285 177.300 0.180 0.000 1.153 129 P CA 1.161 64.329 63.100 0.113 0.000 0.848 129 P CB 0.270 32.005 31.700 0.058 0.000 0.787 130 E N -0.405 119.830 120.200 0.059 0.000 2.238 130 E HA 0.280 4.632 4.350 0.003 0.000 0.267 130 E C -2.531 173.855 176.600 -0.357 0.000 0.887 130 E CA -3.170 53.141 56.400 -0.149 0.000 0.769 130 E CB 1.615 31.199 29.700 -0.194 0.000 1.187 130 E HN -0.115 nan 8.360 nan 0.000 0.416 131 P HA -0.087 nan 4.420 nan 0.000 0.267 131 P C 0.796 177.785 177.300 -0.519 0.000 1.200 131 P CA -0.114 62.315 63.100 -1.118 0.000 0.772 131 P CB 0.794 31.365 31.700 -1.882 0.000 0.855 132 L N 3.581 124.646 121.223 -0.264 0.000 2.043 132 L HA -0.190 4.152 4.340 0.003 0.000 0.212 132 L C 2.209 179.018 176.870 -0.103 0.000 1.075 132 L CA 1.808 56.586 54.840 -0.103 0.000 0.752 132 L CB -1.208 40.857 42.059 0.011 0.000 0.891 132 L HN 0.337 nan 8.230 nan 0.000 0.432 133 L N -0.561 120.580 121.223 -0.136 0.000 2.275 133 L HA -0.035 4.307 4.340 0.003 0.000 0.215 133 L C 0.652 177.445 176.870 -0.129 0.000 1.119 133 L CA 0.699 55.497 54.840 -0.070 0.000 0.790 133 L CB -1.007 41.036 42.059 -0.025 0.000 0.919 133 L HN 0.710 nan 8.230 nan 0.000 0.443 134 T N -5.741 108.647 114.554 -0.276 0.000 0.541 134 T HA -0.249 4.102 4.350 0.003 0.000 0.774 134 T C 0.237 174.767 174.700 -0.283 0.000 0.992 134 T CA 0.076 61.995 62.100 -0.302 0.000 4.077 134 T CB -1.208 67.596 68.868 -0.107 0.000 2.303 134 T HN 0.003 nan 8.240 nan 0.000 0.398 135 F N 1.001 120.894 119.950 -0.095 0.000 2.365 135 F HA 0.150 4.679 4.527 0.003 0.000 0.300 135 F C 2.360 178.157 175.800 -0.004 0.000 1.090 135 F CA 1.148 59.106 58.000 -0.071 0.000 1.408 135 F CB -0.667 38.256 39.000 -0.128 0.000 1.060 135 F HN 0.860 nan 8.300 nan 0.000 0.534 136 D N -0.156 120.329 120.400 0.141 0.000 2.263 136 D HA -0.120 4.522 4.640 0.003 0.000 0.208 136 D C 1.705 178.054 176.300 0.081 0.000 0.971 136 D CA 0.876 54.933 54.000 0.096 0.000 0.867 136 D CB 0.001 40.835 40.800 0.056 0.000 0.929 136 D HN 0.116 nan 8.370 nan 0.000 0.492 137 L N -0.274 120.985 121.223 0.059 0.000 2.592 137 L HA 0.111 4.453 4.340 0.003 0.000 0.227 137 L C 1.295 178.190 176.870 0.041 0.000 1.127 137 L CA 0.171 55.023 54.840 0.019 0.000 0.884 137 L CB -0.612 41.420 42.059 -0.045 0.000 1.065 137 L HN 0.110 nan 8.230 nan 0.000 0.457 138 Y N 1.938 122.232 120.300 -0.010 0.000 2.114 138 Y HA -0.227 4.324 4.550 0.003 0.000 0.282 138 Y C -0.529 175.365 175.900 -0.010 0.000 1.165 138 Y CA 1.957 60.059 58.100 0.003 0.000 1.148 138 Y CB -1.305 37.217 38.460 0.103 0.000 0.972 138 Y HN 0.198 nan 8.280 nan 0.000 0.504 139 P HA -0.232 nan 4.420 nan 0.000 0.215 139 P C 1.535 178.812 177.300 -0.038 0.000 1.153 139 P CA 2.290 65.425 63.100 0.059 0.000 0.853 139 P CB -0.341 31.423 31.700 0.107 0.000 0.788 140 H N -0.290 118.715 119.070 -0.108 0.000 2.321 140 H HA -0.090 4.468 4.556 0.003 0.000 0.300 140 H C 1.628 176.807 175.328 -0.247 0.000 1.087 140 H CA 1.582 57.545 56.048 -0.141 0.000 1.319 140 H CB -0.312 29.354 29.762 -0.160 0.000 1.379 140 H HN -0.106 nan 8.280 nan 0.000 0.501 141 V N 0.463 120.144 119.914 -0.389 0.000 2.283 141 V HA -0.181 3.941 4.120 0.003 0.000 0.243 141 V C 2.912 178.791 176.094 -0.358 0.000 1.039 141 V CA 1.292 63.231 62.300 -0.603 0.000 1.016 141 V CB -0.540 30.907 31.823 -0.626 0.000 0.650 141 V HN 0.228 nan 8.190 nan 0.000 0.449 142 V N 0.896 120.562 119.914 -0.413 0.000 2.720 142 V HA -0.095 4.026 4.120 0.003 0.000 0.256 142 V C 2.135 178.117 176.094 -0.186 0.000 1.082 142 V CA 1.960 64.046 62.300 -0.357 0.000 1.101 142 V CB -0.677 30.747 31.823 -0.666 0.000 0.693 142 V HN 0.627 nan 8.190 nan 0.000 0.479 143 G N -2.292 106.406 108.800 -0.169 0.000 3.393 143 G HA2 -0.034 3.927 3.960 0.003 0.000 0.255 143 G HA3 -0.034 3.927 3.960 0.003 0.000 0.255 143 G C 1.062 175.888 174.900 -0.125 0.000 1.097 143 G CA -0.237 44.792 45.100 -0.119 0.000 0.780 143 G HN 0.388 nan 8.290 nan 0.000 0.540 144 F N 1.535 121.299 119.950 -0.309 0.000 2.161 144 F HA -0.038 4.491 4.527 0.003 0.000 0.300 144 F C 2.301 177.976 175.800 -0.209 0.000 1.089 144 F CA 1.204 59.004 58.000 -0.333 0.000 1.282 144 F CB 0.074 38.905 39.000 -0.283 0.000 1.010 144 F HN 0.076 nan 8.300 nan 0.000 0.485 145 L N -0.366 120.795 121.223 -0.103 0.000 2.265 145 L HA -0.228 4.114 4.340 0.003 0.000 0.215 145 L C 1.405 178.151 176.870 -0.207 0.000 1.117 145 L CA 1.497 56.246 54.840 -0.152 0.000 0.782 145 L CB -0.857 41.178 42.059 -0.040 0.000 0.914 145 L HN 0.225 nan 8.230 nan 0.000 0.441 146 N N -0.016 118.567 118.700 -0.195 0.000 2.412 146 N HA 0.084 4.826 4.740 0.003 0.000 0.184 146 N C 0.581 175.970 175.510 -0.202 0.000 1.101 146 N CA -0.141 52.813 53.050 -0.161 0.000 0.881 146 N CB 0.343 38.763 38.487 -0.110 0.000 0.969 146 N HN 0.316 nan 8.380 nan 0.000 0.459 147 I N -0.492 119.885 120.570 -0.321 0.000 2.440 147 I HA 0.211 4.383 4.170 0.003 0.000 0.294 147 I C -0.461 175.476 176.117 -0.299 0.000 0.995 147 I CA -0.706 60.411 61.300 -0.304 0.000 1.306 147 I CB 0.821 38.626 38.000 -0.326 0.000 1.407 147 I HN -0.195 nan 8.210 nan 0.000 0.501 148 D N 5.533 125.819 120.400 -0.190 0.000 2.525 148 D HA -0.092 4.550 4.640 0.003 0.000 0.235 148 D C 1.102 177.302 176.300 -0.168 0.000 1.137 148 D CA 0.460 54.374 54.000 -0.144 0.000 0.868 148 D CB 0.895 41.642 40.800 -0.089 0.000 1.180 148 D HN 0.739 nan 8.370 nan 0.000 0.465 149 E N 1.548 121.667 120.200 -0.134 0.000 2.108 149 E HA -0.258 4.094 4.350 0.003 0.000 0.203 149 E C 1.263 177.827 176.600 -0.061 0.000 1.022 149 E CA 1.305 57.644 56.400 -0.102 0.000 0.823 149 E CB 0.108 29.784 29.700 -0.040 0.000 0.744 149 E HN 0.304 nan 8.360 nan 0.000 0.456 150 S N 0.031 115.706 115.700 -0.042 0.000 2.474 150 S HA -0.066 4.406 4.470 0.003 0.000 0.235 150 S C 1.523 176.116 174.600 -0.011 0.000 0.997 150 S CA 0.688 58.880 58.200 -0.013 0.000 0.949 150 S CB 0.062 63.256 63.200 -0.011 0.000 0.766 150 S HN 0.312 nan 8.310 nan 0.000 0.517 151 Q N -0.184 119.592 119.800 -0.041 0.000 2.281 151 Q HA 0.235 4.577 4.340 0.003 0.000 0.215 151 Q C 1.698 177.693 176.000 -0.008 0.000 0.867 151 Q CA -0.135 55.655 55.803 -0.021 0.000 0.940 151 Q CB 0.166 28.882 28.738 -0.037 0.000 1.111 151 Q HN 0.468 nan 8.270 nan 0.000 0.513 152 R N 0.288 120.747 120.500 -0.067 0.000 2.080 152 R HA -0.113 4.229 4.340 0.003 0.000 0.236 152 R C 2.299 178.729 176.300 0.217 0.000 1.137 152 R CA 1.573 57.616 56.100 -0.096 0.000 0.943 152 R CB -0.396 29.651 30.300 -0.421 0.000 0.846 152 R HN 0.014 nan 8.270 nan 0.000 0.431 153 V N 1.668 121.755 119.914 0.288 0.000 2.237 153 V HA -0.175 3.947 4.120 0.003 0.000 0.245 153 V C -0.897 175.299 176.094 0.170 0.000 1.046 153 V CA 1.933 64.400 62.300 0.278 0.000 1.007 153 V CB -1.259 30.625 31.823 0.102 0.000 0.638 153 V HN 0.292 nan 8.190 nan 0.000 0.445 154 P HA -0.158 nan 4.420 nan 0.000 0.215 154 P C 1.628 178.976 177.300 0.080 0.000 1.157 154 P CA 2.343 65.484 63.100 0.069 0.000 0.868 154 P CB -0.163 31.564 31.700 0.044 0.000 0.788 155 A N -0.524 122.366 122.820 0.116 0.000 1.930 155 A HA -0.125 4.197 4.320 0.003 0.000 0.217 155 A C 2.299 179.947 177.584 0.105 0.000 1.175 155 A CA 2.272 54.391 52.037 0.137 0.000 0.627 155 A CB -1.851 17.279 19.000 0.216 0.000 0.815 155 A HN 0.198 nan 8.150 nan 0.000 0.443 156 T N 0.310 115.002 114.554 0.230 0.000 2.812 156 T HA -0.029 4.323 4.350 0.003 0.000 0.264 156 T C 1.807 176.530 174.700 0.039 0.000 1.042 156 T CA 1.179 63.379 62.100 0.167 0.000 1.140 156 T CB -0.338 68.865 68.868 0.558 0.000 0.870 156 T HN 0.343 nan 8.240 nan 0.000 0.445 157 L N 0.978 122.233 121.223 0.052 0.000 2.079 157 L HA -0.214 4.128 4.340 0.003 0.000 0.210 157 L C 2.935 179.790 176.870 -0.025 0.000 1.081 157 L CA 1.556 56.390 54.840 -0.010 0.000 0.752 157 L CB -0.492 41.564 42.059 -0.005 0.000 0.896 157 L HN 0.384 nan 8.230 nan 0.000 0.433 158 Q N -0.499 119.285 119.800 -0.027 0.000 2.050 158 Q HA -0.202 4.139 4.340 0.003 0.000 0.202 158 Q C 2.255 178.217 176.000 -0.063 0.000 0.980 158 Q CA 1.836 57.615 55.803 -0.039 0.000 0.840 158 Q CB 0.010 28.733 28.738 -0.025 0.000 0.898 158 Q HN 0.321 nan 8.270 nan 0.000 0.424 159 V N 0.813 120.653 119.914 -0.123 0.000 2.379 159 V HA -0.223 3.899 4.120 0.003 0.000 0.245 159 V C 2.276 178.339 176.094 -0.052 0.000 1.044 159 V CA 1.326 63.539 62.300 -0.146 0.000 1.036 159 V CB -0.308 31.277 31.823 -0.396 0.000 0.664 159 V HN 0.405 nan 8.190 nan 0.000 0.453 160 L N 0.255 121.472 121.223 -0.009 0.000 2.127 160 L HA -0.233 4.109 4.340 0.003 0.000 0.211 160 L C 2.633 179.561 176.870 0.098 0.000 1.089 160 L CA 2.005 56.915 54.840 0.117 0.000 0.757 160 L CB -0.700 41.440 42.059 0.134 0.000 0.899 160 L HN 0.490 nan 8.230 nan 0.000 0.434 161 Q N 0.446 120.239 119.800 -0.012 0.000 2.437 161 Q HA -0.170 4.172 4.340 0.003 0.000 0.210 161 Q C 1.672 177.629 176.000 -0.072 0.000 0.972 161 Q CA 1.767 57.513 55.803 -0.094 0.000 0.903 161 Q CB -0.115 28.571 28.738 -0.087 0.000 0.967 161 Q HN 0.580 nan 8.270 nan 0.000 0.486 162 T N -2.264 112.275 114.554 -0.026 0.000 3.044 162 T HA 0.262 4.614 4.350 0.003 0.000 0.250 162 T C 0.977 175.684 174.700 0.012 0.000 1.081 162 T CA -0.383 61.709 62.100 -0.014 0.000 1.040 162 T CB -0.073 68.787 68.868 -0.013 0.000 0.962 162 T HN 0.134 nan 8.240 nan 0.000 0.506 163 L N 2.297 123.551 121.223 0.052 0.000 2.499 163 L HA 0.270 4.611 4.340 0.003 0.000 0.281 163 L C -1.920 174.989 176.870 0.065 0.000 1.234 163 L CA -1.924 52.969 54.840 0.087 0.000 0.839 163 L CB -0.078 42.100 42.059 0.198 0.000 1.104 163 L HN 0.083 nan 8.230 nan 0.000 0.500 164 P HA -0.074 nan 4.420 nan 0.000 0.266 164 P C 0.254 177.608 177.300 0.090 0.000 1.193 164 P CA -0.012 63.120 63.100 0.054 0.000 0.770 164 P CB 0.564 32.292 31.700 0.047 0.000 0.836 165 E N 2.360 122.599 120.200 0.065 0.000 2.049 165 E HA -0.278 4.074 4.350 0.003 0.000 0.198 165 E C 1.350 178.030 176.600 0.133 0.000 1.007 165 E CA 2.021 58.475 56.400 0.090 0.000 0.809 165 E CB -0.495 29.234 29.700 0.048 0.000 0.749 165 E HN 0.410 nan 8.360 nan 0.000 0.450 166 E N 0.332 120.585 120.200 0.088 0.000 2.058 166 E HA -0.174 4.178 4.350 0.003 0.000 0.194 166 E C 1.901 178.555 176.600 0.090 0.000 0.997 166 E CA 1.659 58.102 56.400 0.073 0.000 0.801 166 E CB -0.533 29.196 29.700 0.049 0.000 0.746 166 E HN 0.373 nan 8.360 nan 0.000 0.450 167 N N -0.385 118.375 118.700 0.099 0.000 2.104 167 N HA -0.195 4.547 4.740 0.003 0.000 0.190 167 N C 1.603 177.195 175.510 0.137 0.000 1.024 167 N CA 1.239 54.348 53.050 0.099 0.000 0.853 167 N CB -0.483 38.052 38.487 0.081 0.000 1.008 167 N HN 0.224 nan 8.380 nan 0.000 0.424 168 Y N 1.621 121.970 120.300 0.080 0.000 2.097 168 Y HA -0.224 4.328 4.550 0.004 0.000 0.282 168 Y C 2.197 178.160 175.900 0.105 0.000 1.152 168 Y CA 1.641 59.822 58.100 0.134 0.000 1.136 168 Y CB -0.178 38.357 38.460 0.126 0.000 0.975 168 Y HN 0.066 nan 8.280 nan 0.000 0.498 169 Q N -0.539 119.370 119.800 0.181 0.000 2.124 169 Q HA -0.144 4.198 4.340 0.003 0.000 0.202 169 Q C 2.494 178.483 176.000 -0.019 0.000 0.977 169 Q CA 1.667 57.513 55.803 0.072 0.000 0.850 169 Q CB -0.762 28.029 28.738 0.089 0.000 0.901 169 Q HN 0.470 nan 8.270 nan 0.000 0.429 170 V N 1.104 121.019 119.914 0.001 0.000 2.358 170 V HA -0.219 3.903 4.120 0.003 0.000 0.246 170 V C 2.329 178.419 176.094 -0.007 0.000 1.047 170 V CA 1.249 63.562 62.300 0.022 0.000 1.035 170 V CB -0.579 31.275 31.823 0.052 0.000 0.658 170 V HN 0.210 nan 8.190 nan 0.000 0.452 171 L N 0.417 121.583 121.223 -0.096 0.000 2.046 171 L HA -0.165 4.177 4.340 0.003 0.000 0.208 171 L C 2.588 179.104 176.870 -0.590 0.000 1.077 171 L CA 2.197 56.903 54.840 -0.223 0.000 0.747 171 L CB -0.647 41.347 42.059 -0.109 0.000 0.896 171 L HN 0.234 nan 8.230 nan 0.000 0.432 172 R N -1.404 118.650 120.500 -0.743 0.000 2.083 172 R HA -0.258 4.084 4.340 0.003 0.000 0.237 172 R C 2.348 178.388 176.300 -0.432 0.000 1.137 172 R CA 2.118 57.654 56.100 -0.941 0.000 0.951 172 R CB -0.693 29.271 30.300 -0.560 0.000 0.851 172 R HN 0.410 nan 8.270 nan 0.000 0.434 173 F N 1.040 120.796 119.950 -0.324 0.000 2.069 173 F HA -0.229 4.299 4.527 0.003 0.000 0.298 173 F C 1.910 177.612 175.800 -0.163 0.000 1.113 173 F CA 1.746 59.631 58.000 -0.192 0.000 1.214 173 F CB -0.544 38.374 39.000 -0.137 0.000 0.978 173 F HN 0.149 nan 8.300 nan 0.000 0.474 174 L N 0.499 121.658 121.223 -0.107 0.000 2.017 174 L HA -0.166 4.176 4.340 0.003 0.000 0.208 174 L C 2.606 179.303 176.870 -0.288 0.000 1.073 174 L CA 2.716 57.447 54.840 -0.183 0.000 0.745 174 L CB -1.400 40.615 42.059 -0.073 0.000 0.894 174 L HN 0.432 nan 8.230 nan 0.000 0.432 175 T N -2.829 111.499 114.554 -0.377 0.000 2.867 175 T HA -0.080 4.272 4.350 0.003 0.000 0.268 175 T C 1.898 176.399 174.700 -0.332 0.000 1.057 175 T CA 0.978 62.844 62.100 -0.390 0.000 1.136 175 T CB -0.924 67.681 68.868 -0.438 0.000 0.874 175 T HN 0.405 nan 8.240 nan 0.000 0.466 176 A N 1.188 123.814 122.820 -0.323 0.000 1.902 176 A HA 0.107 4.429 4.320 0.003 0.000 0.217 176 A C 2.036 179.499 177.584 -0.203 0.000 1.181 176 A CA 1.465 53.364 52.037 -0.230 0.000 0.623 176 A CB -1.115 17.767 19.000 -0.197 0.000 0.818 176 A HN 0.547 nan 8.150 nan 0.000 0.443 177 F N 0.706 120.411 119.950 -0.409 0.000 2.134 177 F HA -0.108 4.420 4.527 0.002 0.000 0.299 177 F C 1.817 177.452 175.800 -0.274 0.000 1.097 177 F CA 1.610 59.396 58.000 -0.357 0.000 1.264 177 F CB -0.355 38.357 39.000 -0.480 0.000 1.001 177 F HN 0.127 nan 8.300 nan 0.000 0.479 178 L N -0.445 120.417 121.223 -0.602 0.000 2.131 178 L HA -0.193 4.149 4.340 0.003 0.000 0.210 178 L C 2.357 178.958 176.870 -0.450 0.000 1.092 178 L CA 0.856 55.286 54.840 -0.684 0.000 0.759 178 L CB -0.769 40.885 42.059 -0.676 0.000 0.903 178 L HN 0.057 nan 8.230 nan 0.000 0.435 179 V N -0.269 119.444 119.914 -0.335 0.000 2.515 179 V HA -0.286 3.836 4.120 0.003 0.000 0.250 179 V C 2.445 178.413 176.094 -0.211 0.000 1.058 179 V CA 1.701 63.859 62.300 -0.238 0.000 1.064 179 V CB -0.387 31.321 31.823 -0.190 0.000 0.675 179 V HN 0.549 nan 8.190 nan 0.000 0.461 180 Q N -0.166 119.495 119.800 -0.232 0.000 2.084 180 Q HA -0.193 4.149 4.340 0.003 0.000 0.202 180 Q C 2.302 178.244 176.000 -0.096 0.000 0.978 180 Q CA 1.834 57.554 55.803 -0.139 0.000 0.844 180 Q CB -0.047 28.632 28.738 -0.098 0.000 0.898 180 Q HN 0.493 nan 8.270 nan 0.000 0.426 181 I N 1.433 121.828 120.570 -0.292 0.000 2.163 181 I HA -0.245 3.927 4.170 0.003 0.000 0.243 181 I C 2.564 178.646 176.117 -0.060 0.000 1.085 181 I CA 1.805 63.000 61.300 -0.175 0.000 1.347 181 I CB -1.387 36.442 38.000 -0.285 0.000 1.044 181 I HN 0.368 nan 8.210 nan 0.000 0.408 182 S N 1.272 116.898 115.700 -0.123 0.000 2.474 182 S HA 0.015 4.487 4.470 0.003 0.000 0.235 182 S C 2.113 176.658 174.600 -0.092 0.000 0.997 182 S CA 0.704 58.852 58.200 -0.087 0.000 0.949 182 S CB -0.404 62.732 63.200 -0.107 0.000 0.766 182 S HN 0.396 nan 8.310 nan 0.000 0.517 183 A N 1.270 124.013 122.820 -0.128 0.000 2.067 183 A HA 0.012 4.334 4.320 0.003 0.000 0.219 183 A C 1.391 178.791 177.584 -0.306 0.000 1.158 183 A CA 1.071 52.974 52.037 -0.222 0.000 0.661 183 A CB -0.685 18.151 19.000 -0.274 0.000 0.801 183 A HN 0.719 nan 8.150 nan 0.000 0.452 184 H N -0.608 118.423 119.070 -0.065 0.000 2.524 184 H HA 0.172 4.730 4.556 0.003 0.000 0.299 184 H C 1.871 177.180 175.328 -0.032 0.000 1.074 184 H CA 0.415 56.436 56.048 -0.045 0.000 1.115 184 H CB 0.299 30.035 29.762 -0.043 0.000 1.522 184 H HN 0.573 nan 8.280 nan 0.000 0.543 185 S N -0.805 114.914 115.700 0.031 0.000 2.447 185 S HA -0.203 4.269 4.470 0.003 0.000 0.233 185 S C 1.786 176.401 174.600 0.025 0.000 1.006 185 S CA 1.389 59.605 58.200 0.026 0.000 0.957 185 S CB 0.100 63.300 63.200 0.001 0.000 0.773 185 S HN 0.404 nan 8.310 nan 0.000 0.507 186 D N 2.107 122.517 120.400 0.016 0.000 2.133 186 D HA -0.178 4.463 4.640 0.003 0.000 0.195 186 D C 2.475 178.792 176.300 0.029 0.000 0.997 186 D CA 1.879 55.889 54.000 0.016 0.000 0.840 186 D CB -0.050 40.754 40.800 0.007 0.000 0.947 186 D HN 0.704 nan 8.370 nan 0.000 0.452 187 Q N -0.062 119.766 119.800 0.047 0.000 2.107 187 Q HA -0.074 4.268 4.340 0.003 0.000 0.195 187 Q C 1.666 177.693 176.000 0.044 0.000 0.964 187 Q CA 1.184 57.015 55.803 0.046 0.000 0.833 187 Q CB -0.963 27.806 28.738 0.052 0.000 0.910 187 Q HN 0.396 nan 8.270 nan 0.000 0.465 188 N N 0.737 119.470 118.700 0.056 0.000 2.412 188 N HA -0.057 4.684 4.740 0.003 0.000 0.184 188 N C -0.032 175.515 175.510 0.061 0.000 1.101 188 N CA 0.338 53.422 53.050 0.057 0.000 0.881 188 N CB 0.237 38.759 38.487 0.058 0.000 0.969 188 N HN 0.048 nan 8.380 nan 0.000 0.459 189 K N -1.119 119.311 120.400 0.050 0.000 3.349 189 K HA -0.147 4.175 4.320 0.003 0.000 0.310 189 K C -0.662 175.969 176.600 0.051 0.000 1.267 189 K CA 0.785 57.099 56.287 0.044 0.000 0.920 189 K CB -2.029 30.497 32.500 0.043 0.000 1.240 189 K HN 0.399 nan 8.250 nan 0.000 0.453 190 M N 1.849 121.486 119.600 0.060 0.000 2.385 190 M HA 0.103 4.585 4.480 0.003 0.000 0.346 190 M C 0.851 177.170 176.300 0.031 0.000 1.180 190 M CA -0.103 55.239 55.300 0.070 0.000 1.154 190 M CB 0.257 32.932 32.600 0.125 0.000 1.251 190 M HN 0.199 nan 8.290 nan 0.000 0.430 191 T N -1.052 113.513 114.554 0.019 0.000 2.698 191 T HA 0.227 4.579 4.350 0.003 0.000 0.295 191 T C 1.316 176.006 174.700 -0.017 0.000 1.007 191 T CA -0.393 61.703 62.100 -0.007 0.000 0.980 191 T CB 1.014 69.881 68.868 -0.001 0.000 1.036 191 T HN 0.439 nan 8.240 nan 0.000 0.526 192 N N 0.461 119.138 118.700 -0.039 0.000 2.149 192 N HA -0.084 4.658 4.740 0.003 0.000 0.188 192 N C 2.064 177.569 175.510 -0.007 0.000 1.019 192 N CA 1.554 54.575 53.050 -0.048 0.000 0.857 192 N CB -1.246 37.199 38.487 -0.070 0.000 0.997 192 N HN 0.719 nan 8.380 nan 0.000 0.426 193 T N 1.664 116.224 114.554 0.009 0.000 2.684 193 T HA -0.090 4.261 4.350 0.003 0.000 0.267 193 T C 1.559 176.286 174.700 0.046 0.000 1.036 193 T CA 1.240 63.359 62.100 0.032 0.000 1.148 193 T CB -0.254 68.632 68.868 0.032 0.000 0.863 193 T HN 0.263 nan 8.240 nan 0.000 0.436 194 N N 1.177 119.904 118.700 0.046 0.000 2.142 194 N HA 0.048 4.790 4.740 0.003 0.000 0.186 194 N C 1.860 177.429 175.510 0.099 0.000 1.023 194 N CA 0.769 53.859 53.050 0.068 0.000 0.852 194 N CB -0.598 37.929 38.487 0.066 0.000 0.998 194 N HN 0.336 nan 8.380 nan 0.000 0.424 195 L N 0.376 121.652 121.223 0.089 0.000 2.141 195 L HA -0.060 4.282 4.340 0.003 0.000 0.209 195 L C 2.301 179.281 176.870 0.183 0.000 1.094 195 L CA 0.981 55.906 54.840 0.143 0.000 0.763 195 L CB -0.439 41.616 42.059 -0.006 0.000 0.908 195 L HN 0.118 nan 8.230 nan 0.000 0.437 196 A N -0.348 122.532 122.820 0.101 0.000 1.930 196 A HA -0.124 4.198 4.320 0.003 0.000 0.217 196 A C 2.349 180.009 177.584 0.127 0.000 1.175 196 A CA 1.486 53.588 52.037 0.109 0.000 0.627 196 A CB -0.730 18.312 19.000 0.070 0.000 0.815 196 A HN 0.173 nan 8.150 nan 0.000 0.443 197 V N 0.280 120.256 119.914 0.103 0.000 2.332 197 V HA -0.247 3.875 4.120 0.003 0.000 0.248 197 V C 2.646 178.787 176.094 0.077 0.000 1.055 197 V CA 2.165 64.516 62.300 0.085 0.000 1.038 197 V CB -0.661 31.204 31.823 0.069 0.000 0.651 197 V HN 0.632 nan 8.190 nan 0.000 0.450 198 V N -4.430 115.535 119.914 0.084 0.000 3.052 198 V HA 0.086 4.207 4.120 0.003 0.000 0.254 198 V C 2.017 178.012 176.094 -0.164 0.000 1.100 198 V CA 1.100 63.390 62.300 -0.017 0.000 1.112 198 V CB -0.610 31.206 31.823 -0.011 0.000 0.738 198 V HN 0.349 nan 8.190 nan 0.000 0.469 199 F N 2.163 122.121 119.950 0.012 0.000 2.374 199 F HA 0.411 4.941 4.527 0.004 0.000 0.291 199 F C 2.640 178.478 175.800 0.063 0.000 1.084 199 F CA 1.138 59.144 58.000 0.010 0.000 1.413 199 F CB -0.845 38.118 39.000 -0.062 0.000 1.099 199 F HN 0.234 nan 8.300 nan 0.000 0.534 200 G N 2.162 111.091 108.800 0.215 0.000 2.732 200 G HA2 -0.315 3.647 3.960 0.003 0.000 0.222 200 G HA3 -0.315 3.647 3.960 0.003 0.000 0.222 200 G C -0.704 174.314 174.900 0.195 0.000 1.203 200 G CA 1.333 46.544 45.100 0.184 0.000 0.780 200 G HN 0.240 nan 8.290 nan 0.000 0.621 201 P HA 0.020 nan 4.420 nan 0.000 0.237 201 P C 0.806 178.286 177.300 0.299 0.000 1.178 201 P CA 0.678 63.910 63.100 0.220 0.000 0.766 201 P CB 0.054 31.837 31.700 0.140 0.000 0.876 202 N N -0.473 118.370 118.700 0.238 0.000 2.373 202 N HA 0.102 4.844 4.740 0.003 0.000 0.181 202 N C 1.591 177.323 175.510 0.370 0.000 1.082 202 N CA 0.498 53.725 53.050 0.294 0.000 0.885 202 N CB 0.066 38.632 38.487 0.131 0.000 0.977 202 N HN 0.286 nan 8.380 nan 0.000 0.462 203 L N -0.513 120.876 121.223 0.277 0.000 2.470 203 L HA 0.288 4.630 4.340 0.003 0.000 0.219 203 L C -0.056 176.798 176.870 -0.027 0.000 1.071 203 L CA 0.205 55.136 54.840 0.152 0.000 0.850 203 L CB 0.419 42.585 42.059 0.177 0.000 1.040 203 L HN 0.010 nan 8.230 nan 0.000 0.475 204 L N -0.317 120.929 121.223 0.038 0.000 2.505 204 L HA 0.468 4.809 4.340 0.003 0.000 0.259 204 L C -1.988 174.979 176.870 0.162 0.000 0.952 204 L CA -0.324 54.437 54.840 -0.132 0.000 0.840 204 L CB 1.944 43.972 42.059 -0.051 0.000 1.358 204 L HN 0.125 nan 8.230 nan 0.000 0.409 205 W N 3.236 124.640 121.300 0.174 0.000 3.075 205 W HA 0.933 5.596 4.660 0.004 0.000 0.334 205 W C -1.130 175.634 176.519 0.408 0.000 1.243 205 W CA -0.844 56.639 57.345 0.231 0.000 1.170 205 W CB 0.712 30.268 29.460 0.160 0.000 1.452 205 W HN 0.787 nan 8.180 nan 0.000 0.572 206 A N 1.370 124.560 122.820 0.616 0.000 2.279 206 A HA 0.454 4.776 4.320 0.003 0.000 0.303 206 A C 0.879 178.728 177.584 0.441 0.000 1.108 206 A CA -0.654 51.641 52.037 0.429 0.000 0.830 206 A CB 0.976 20.174 19.000 0.330 0.000 1.106 206 A HN 0.818 nan 8.150 nan 0.000 0.493 207 K N -0.006 120.517 120.400 0.205 0.000 2.147 207 K HA -0.097 4.225 4.320 0.003 0.000 0.205 207 K C -0.047 176.621 176.600 0.114 0.000 1.049 207 K CA 1.220 57.611 56.287 0.173 0.000 0.936 207 K CB 0.073 32.557 32.500 -0.027 0.000 0.722 207 K HN 0.734 nan 8.250 nan 0.000 0.446 208 D N -0.135 120.313 120.400 0.080 0.000 2.313 208 D HA 0.159 4.801 4.640 0.003 0.000 0.239 208 D C 0.565 176.921 176.300 0.093 0.000 1.142 208 D CA -0.150 53.887 54.000 0.062 0.000 0.847 208 D CB 1.540 42.360 40.800 0.034 0.000 1.082 208 D HN 0.101 nan 8.370 nan 0.000 0.480 209 A N 4.093 126.955 122.820 0.071 0.000 1.986 209 A HA -0.134 4.187 4.320 0.003 0.000 0.220 209 A C 2.074 179.702 177.584 0.074 0.000 1.171 209 A CA 1.958 54.039 52.037 0.073 0.000 0.640 209 A CB -0.487 18.533 19.000 0.034 0.000 0.811 209 A HN 0.659 nan 8.150 nan 0.000 0.451 210 A N -0.251 122.604 122.820 0.058 0.000 1.972 210 A HA -0.049 4.273 4.320 0.003 0.000 0.219 210 A C 1.941 179.569 177.584 0.072 0.000 1.169 210 A CA 1.582 53.652 52.037 0.054 0.000 0.635 210 A CB -0.392 18.632 19.000 0.040 0.000 0.810 210 A HN 0.436 nan 8.150 nan 0.000 0.446 211 I N -0.125 120.500 120.570 0.093 0.000 2.406 211 I HA -0.116 4.055 4.170 0.003 0.000 0.249 211 I C 2.408 178.620 176.117 0.159 0.000 1.122 211 I CA 1.655 63.029 61.300 0.124 0.000 1.431 211 I CB -1.983 36.102 38.000 0.141 0.000 1.087 211 I HN 0.232 nan 8.210 nan 0.000 0.424 212 T N 2.193 116.855 114.554 0.180 0.000 2.635 212 T HA -0.216 4.136 4.350 0.003 0.000 0.267 212 T C 2.027 176.805 174.700 0.131 0.000 1.040 212 T CA 1.546 63.763 62.100 0.196 0.000 1.156 212 T CB -0.602 68.399 68.868 0.222 0.000 0.863 212 T HN 0.208 nan 8.240 nan 0.000 0.430 213 L N 1.247 122.530 121.223 0.100 0.000 2.042 213 L HA -0.101 4.241 4.340 0.003 0.000 0.210 213 L C 2.171 179.081 176.870 0.065 0.000 1.076 213 L CA 1.836 56.720 54.840 0.074 0.000 0.749 213 L CB -0.494 41.599 42.059 0.057 0.000 0.893 213 L HN 0.001 nan 8.230 nan 0.000 0.432 214 K N -0.208 120.232 120.400 0.067 0.000 2.209 214 K HA 0.017 4.339 4.320 0.003 0.000 0.204 214 K C 1.722 178.351 176.600 0.048 0.000 1.048 214 K CA 1.235 57.554 56.287 0.054 0.000 0.940 214 K CB -0.410 32.123 32.500 0.054 0.000 0.729 214 K HN 0.491 nan 8.250 nan 0.000 0.451 215 A N 0.567 123.422 122.820 0.058 0.000 2.345 215 A HA 0.067 4.389 4.320 0.003 0.000 0.225 215 A C 1.746 179.355 177.584 0.042 0.000 1.243 215 A CA -0.144 51.909 52.037 0.028 0.000 0.875 215 A CB -0.191 18.808 19.000 -0.002 0.000 0.929 215 A HN 0.095 nan 8.150 nan 0.000 0.502 216 I N 0.665 121.272 120.570 0.062 0.000 2.286 216 I HA -0.225 3.947 4.170 0.003 0.000 0.248 216 I C 2.003 178.161 176.117 0.069 0.000 1.115 216 I CA 1.673 63.017 61.300 0.072 0.000 1.392 216 I CB -0.367 37.677 38.000 0.072 0.000 1.065 216 I HN 0.446 nan 8.210 nan 0.000 0.418 217 N N 0.541 119.277 118.700 0.059 0.000 2.058 217 N HA -0.107 4.634 4.740 0.003 0.000 0.191 217 N C -0.893 174.666 175.510 0.082 0.000 1.037 217 N CA 1.998 55.087 53.050 0.066 0.000 0.848 217 N CB -1.247 37.273 38.487 0.054 0.000 1.021 217 N HN 0.211 nan 8.380 nan 0.000 0.422 218 P HA -0.082 nan 4.420 nan 0.000 0.215 218 P C 1.591 178.948 177.300 0.095 0.000 1.157 218 P CA 1.187 64.340 63.100 0.090 0.000 0.868 218 P CB -0.033 31.681 31.700 0.024 0.000 0.788 219 I N -0.339 120.266 120.570 0.059 0.000 2.118 219 I HA -0.296 3.876 4.170 0.003 0.000 0.241 219 I C 2.091 178.295 176.117 0.145 0.000 1.070 219 I CA 1.717 63.071 61.300 0.091 0.000 1.327 219 I CB -0.854 37.198 38.000 0.086 0.000 1.034 219 I HN -0.072 nan 8.210 nan 0.000 0.405 220 N N 0.225 118.999 118.700 0.123 0.000 2.166 220 N HA -0.127 4.615 4.740 0.003 0.000 0.186 220 N C 1.829 177.412 175.510 0.121 0.000 1.019 220 N CA 1.654 54.775 53.050 0.118 0.000 0.856 220 N CB -0.662 37.886 38.487 0.100 0.000 0.993 220 N HN 0.323 nan 8.380 nan 0.000 0.426 221 T N 0.614 115.253 114.554 0.142 0.000 2.821 221 T HA -0.076 4.276 4.350 0.003 0.000 0.267 221 T C 1.597 176.394 174.700 0.161 0.000 1.046 221 T CA 0.551 62.758 62.100 0.179 0.000 1.139 221 T CB -0.380 68.627 68.868 0.232 0.000 0.871 221 T HN 0.180 nan 8.240 nan 0.000 0.454 222 F N 2.265 122.156 119.950 -0.097 0.000 2.102 222 F HA -0.163 4.365 4.527 0.003 0.000 0.298 222 F C 2.440 178.194 175.800 -0.077 0.000 1.105 222 F CA 1.419 59.185 58.000 -0.390 0.000 1.239 222 F CB -0.895 37.799 39.000 -0.511 0.000 0.991 222 F HN 0.061 nan 8.300 nan 0.000 0.474 223 T N 0.377 114.904 114.554 -0.044 0.000 2.746 223 T HA -0.250 4.102 4.350 0.003 0.000 0.267 223 T C 2.003 176.651 174.700 -0.087 0.000 1.039 223 T CA 1.731 63.784 62.100 -0.078 0.000 1.142 223 T CB -0.377 68.531 68.868 0.068 0.000 0.866 223 T HN 0.255 nan 8.240 nan 0.000 0.444 224 K N 0.196 120.596 120.400 0.000 0.000 2.103 224 K HA -0.127 4.195 4.320 0.003 0.000 0.207 224 K C 2.050 178.669 176.600 0.032 0.000 1.048 224 K CA 1.265 57.565 56.287 0.022 0.000 0.930 224 K CB -0.337 32.209 32.500 0.077 0.000 0.716 224 K HN 0.341 nan 8.250 nan 0.000 0.444 225 F N 1.578 121.461 119.950 -0.112 0.000 2.134 225 F HA -0.136 4.393 4.527 0.003 0.000 0.299 225 F C 1.616 177.357 175.800 -0.099 0.000 1.097 225 F CA 1.223 59.204 58.000 -0.032 0.000 1.264 225 F CB -0.115 38.837 39.000 -0.081 0.000 1.001 225 F HN -0.040 nan 8.300 nan 0.000 0.479 226 L N -0.043 121.026 121.223 -0.255 0.000 2.013 226 L HA -0.287 4.055 4.340 0.003 0.000 0.212 226 L C 2.450 179.229 176.870 -0.150 0.000 1.073 226 L CA 1.532 56.237 54.840 -0.226 0.000 0.753 226 L CB -0.922 41.023 42.059 -0.191 0.000 0.890 226 L HN 0.257 nan 8.230 nan 0.000 0.432 227 L N -0.978 120.147 121.223 -0.163 0.000 2.044 227 L HA -0.163 4.179 4.340 0.003 0.000 0.205 227 L C 2.255 179.009 176.870 -0.192 0.000 1.075 227 L CA 0.942 55.681 54.840 -0.168 0.000 0.747 227 L CB -0.732 41.226 42.059 -0.169 0.000 0.903 227 L HN 0.214 nan 8.230 nan 0.000 0.435 228 D N -0.394 119.877 120.400 -0.216 0.000 2.149 228 D HA -0.169 4.473 4.640 0.003 0.000 0.198 228 D C 1.319 177.291 176.300 -0.547 0.000 0.990 228 D CA 1.538 55.330 54.000 -0.347 0.000 0.839 228 D CB -0.135 40.469 40.800 -0.327 0.000 0.948 228 D HN 0.466 nan 8.370 nan 0.000 0.460 229 H N -0.273 118.578 119.070 -0.365 0.000 2.486 229 H HA 0.179 4.737 4.556 0.003 0.000 0.284 229 H C 1.532 176.721 175.328 -0.231 0.000 1.103 229 H CA -0.238 55.587 56.048 -0.371 0.000 1.089 229 H CB 0.591 29.925 29.762 -0.712 0.000 1.603 229 H HN -0.087 nan 8.280 nan 0.000 0.557 230 Q N 0.797 120.554 119.800 -0.072 0.000 2.112 230 Q HA -0.135 4.207 4.340 0.003 0.000 0.206 230 Q C 2.217 178.282 176.000 0.108 0.000 0.987 230 Q CA 1.893 57.736 55.803 0.067 0.000 0.858 230 Q CB -0.310 28.419 28.738 -0.015 0.000 0.905 230 Q HN 0.680 nan 8.270 nan 0.000 0.420 231 G N 0.054 108.863 108.800 0.014 0.000 2.422 231 G HA2 -0.225 3.737 3.960 0.003 0.000 0.218 231 G HA3 -0.225 3.737 3.960 0.003 0.000 0.218 231 G C 1.192 176.109 174.900 0.027 0.000 1.140 231 G CA 0.712 45.827 45.100 0.024 0.000 0.775 231 G HN 0.453 nan 8.290 nan 0.000 0.545 232 E N -0.158 120.046 120.200 0.006 0.000 2.158 232 E HA 0.098 4.450 4.350 0.003 0.000 0.191 232 E C 2.375 178.942 176.600 -0.055 0.000 0.982 232 E CA 0.235 56.632 56.400 -0.005 0.000 0.823 232 E CB -0.053 29.656 29.700 0.015 0.000 0.766 232 E HN 0.370 nan 8.360 nan 0.000 0.468 233 L N -0.306 120.841 121.223 -0.127 0.000 2.341 233 L HA 0.101 4.443 4.340 0.003 0.000 0.214 233 L C 0.262 176.753 176.870 -0.633 0.000 1.115 233 L CA 0.319 54.925 54.840 -0.390 0.000 0.820 233 L CB 0.148 41.890 42.059 -0.529 0.000 0.944 233 L HN -0.006 nan 8.230 nan 0.000 0.452 234 F N 0.000 119.963 119.950 0.022 0.000 2.286 234 F HA 0.000 4.529 4.527 0.003 0.000 0.279 234 F CA 0.000 58.021 58.000 0.036 0.000 1.383 234 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 234 F HN 0.000 nan 8.300 nan 0.000 0.574