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 1ytb_1_A DATA FIRST_RESID 61 DATA SEQUENCE SGIVPTLQNI VATVTLGCRL DLKTVALHAR NAEYNPKRFA AVIMRIREPK DATA SEQUENCE TTALIFASGK MVVTGAKSED DSKLASRKYA RIIQKIGFAA KFTDFKIQNI DATA SEQUENCE VGSCDVKFPI RLEGLAFSHG TFSSYEPELF PGLIYRMVKP KIVLLIFVSG DATA SEQUENCE KIVLTGAKQR EEIYQAFEAI YPVLSEFRKM 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.518 174.600 -0.136 0.000 1.055 61 S CA 0.000 57.987 58.200 -0.356 0.000 1.107 61 S CB 0.000 62.870 63.200 -0.550 0.000 0.593 62 G N 0.534 109.256 108.800 -0.130 0.000 2.238 62 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 62 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 62 G C -0.184 174.688 174.900 -0.046 0.000 0.996 62 G CA 0.136 45.197 45.100 -0.065 0.000 0.632 62 G HN 0.759 nan 8.290 nan 0.000 0.503 63 I N 1.548 122.108 120.570 -0.016 0.000 2.474 63 I HA 0.548 4.718 4.170 0.000 0.000 0.287 63 I C 0.378 176.491 176.117 -0.008 0.000 1.048 63 I CA -0.715 60.590 61.300 0.009 0.000 1.383 63 I CB 1.730 39.786 38.000 0.093 0.000 1.412 63 I HN -0.031 nan 8.210 nan 0.000 0.531 64 V N 6.352 126.187 119.914 -0.132 0.000 2.638 64 V HA 0.425 4.545 4.120 0.000 0.000 0.306 64 V C -2.305 173.649 176.094 -0.234 0.000 1.052 64 V CA -1.716 60.455 62.300 -0.214 0.000 0.885 64 V CB 1.695 33.353 31.823 -0.275 0.000 0.999 64 V HN 0.583 nan 8.190 nan 0.000 0.424 65 P HA 0.259 nan 4.420 nan 0.000 0.269 65 P C -0.313 176.999 177.300 0.020 0.000 1.209 65 P CA 0.081 63.092 63.100 -0.148 0.000 0.776 65 P CB 0.326 31.989 31.700 -0.062 0.000 0.876 66 T N 3.147 117.691 114.554 -0.018 0.000 2.799 66 T HA 0.363 4.713 4.350 0.000 0.000 0.286 66 T C 0.272 174.990 174.700 0.029 0.000 0.973 66 T CA -0.588 61.523 62.100 0.018 0.000 1.035 66 T CB 0.266 69.128 68.868 -0.010 0.000 0.932 66 T HN 0.162 nan 8.240 nan 0.000 0.469 67 L N 3.343 124.592 121.223 0.043 0.000 2.380 67 L HA 0.226 4.566 4.340 0.000 0.000 0.273 67 L C 1.263 178.144 176.870 0.019 0.000 1.138 67 L CA -0.352 54.502 54.840 0.024 0.000 0.832 67 L CB 0.628 42.697 42.059 0.017 0.000 1.124 67 L HN 0.645 nan 8.230 nan 0.000 0.454 68 Q N 1.567 121.377 119.800 0.016 0.000 2.369 68 Q HA 0.192 4.532 4.340 0.000 0.000 0.254 68 Q C -0.248 175.764 176.000 0.021 0.000 0.858 68 Q CA 0.251 56.064 55.803 0.016 0.000 0.961 68 Q CB 0.833 29.579 28.738 0.014 0.000 1.119 68 Q HN 0.679 nan 8.270 nan 0.000 0.538 69 N N -0.049 118.664 118.700 0.022 0.000 2.431 69 N HA 0.324 5.065 4.740 0.000 0.000 0.275 69 N C -1.852 173.675 175.510 0.028 0.000 1.091 69 N CA -0.215 52.852 53.050 0.027 0.000 0.922 69 N CB 1.430 39.931 38.487 0.024 0.000 1.666 69 N HN -0.142 nan 8.380 nan 0.000 0.484 70 I N 2.725 123.319 120.570 0.040 0.000 2.466 70 I HA 0.431 4.601 4.170 0.000 0.000 0.289 70 I C -0.642 175.505 176.117 0.051 0.000 1.026 70 I CA -1.008 60.318 61.300 0.044 0.000 1.078 70 I CB 1.859 39.899 38.000 0.067 0.000 1.249 70 I HN 0.230 nan 8.210 nan 0.000 0.429 71 V N 5.157 125.086 119.914 0.026 0.000 2.417 71 V HA 0.803 4.924 4.120 0.000 0.000 0.291 71 V C 0.221 176.308 176.094 -0.011 0.000 1.024 71 V CA -0.364 61.947 62.300 0.020 0.000 0.861 71 V CB 1.550 33.376 31.823 0.004 0.000 0.985 71 V HN 0.900 nan 8.190 nan 0.000 0.436 72 A N 3.429 126.251 122.820 0.003 0.000 2.515 72 A HA 0.982 5.302 4.320 0.000 0.000 0.296 72 A C -0.186 177.364 177.584 -0.056 0.000 1.094 72 A CA -0.520 51.461 52.037 -0.094 0.000 0.718 72 A CB 2.163 21.090 19.000 -0.121 0.000 1.307 72 A HN 0.856 nan 8.150 nan 0.000 0.408 73 T N -1.457 113.012 114.554 -0.141 0.000 2.885 73 T HA 0.754 5.105 4.350 0.000 0.000 0.285 73 T C -0.758 173.919 174.700 -0.039 0.000 1.019 73 T CA -0.694 61.369 62.100 -0.063 0.000 1.010 73 T CB 1.387 70.204 68.868 -0.085 0.000 1.022 73 T HN 0.977 nan 8.240 nan 0.000 0.466 74 V N 1.579 121.515 119.914 0.037 0.000 2.808 74 V HA 0.535 4.655 4.120 0.000 0.000 0.308 74 V C -0.234 175.876 176.094 0.026 0.000 1.099 74 V CA -0.867 61.469 62.300 0.059 0.000 0.920 74 V CB 2.497 34.446 31.823 0.211 0.000 1.014 74 V HN 1.134 nan 8.190 nan 0.000 0.425 75 T N 5.190 119.732 114.554 -0.019 0.000 2.749 75 T HA 0.461 4.811 4.350 0.000 0.000 0.287 75 T C 1.052 175.758 174.700 0.011 0.000 0.970 75 T CA -0.267 61.826 62.100 -0.012 0.000 0.980 75 T CB 1.077 69.923 68.868 -0.037 0.000 0.924 75 T HN 0.470 nan 8.240 nan 0.000 0.456 76 L N 2.222 123.466 121.223 0.035 0.000 2.341 76 L HA 0.201 4.542 4.340 0.000 0.000 0.214 76 L C 2.189 179.083 176.870 0.041 0.000 1.115 76 L CA 0.539 55.413 54.840 0.057 0.000 0.820 76 L CB -0.347 41.744 42.059 0.052 0.000 0.944 76 L HN 0.999 nan 8.230 nan 0.000 0.452 77 G N 0.086 108.897 108.800 0.019 0.000 2.179 77 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 77 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 77 G C 0.230 175.142 174.900 0.020 0.000 0.977 77 G CA 0.152 45.261 45.100 0.016 0.000 0.641 77 G HN 0.499 nan 8.290 nan 0.000 0.533 78 C N -1.160 118.151 119.300 0.018 0.000 3.090 78 C HA 0.888 5.348 4.460 0.000 0.000 0.305 78 C C 0.427 175.407 174.990 -0.016 0.000 1.292 78 C CA -1.760 57.272 59.018 0.023 0.000 1.482 78 C CB 1.718 29.498 27.740 0.066 0.000 1.897 78 C HN 0.493 nan 8.230 nan 0.000 0.469 79 R N 1.073 121.568 120.500 -0.009 0.000 2.594 79 R HA 0.631 4.971 4.340 0.000 0.000 0.272 79 R C -0.777 175.437 176.300 -0.144 0.000 1.074 79 R CA -0.029 56.043 56.100 -0.047 0.000 1.105 79 R CB 0.569 30.866 30.300 -0.005 0.000 1.008 79 R HN 0.770 nan 8.270 nan 0.000 0.472 80 L N 1.021 122.095 121.223 -0.248 0.000 2.354 80 L HA 0.318 4.659 4.340 0.000 0.000 0.269 80 L C 0.049 176.733 176.870 -0.310 0.000 1.005 80 L CA -0.776 53.732 54.840 -0.553 0.000 0.819 80 L CB 2.070 43.752 42.059 -0.628 0.000 1.311 80 L HN 0.442 nan 8.230 nan 0.000 0.423 81 D N 2.561 122.815 120.400 -0.244 0.000 2.428 81 D HA 0.216 4.856 4.640 0.000 0.000 0.221 81 D C 0.972 177.209 176.300 -0.105 0.000 1.123 81 D CA -0.303 53.688 54.000 -0.014 0.000 0.869 81 D CB 1.367 42.283 40.800 0.194 0.000 1.032 81 D HN 0.515 nan 8.370 nan 0.000 0.506 82 L N 3.327 124.408 121.223 -0.237 0.000 2.131 82 L HA -0.176 4.164 4.340 0.000 0.000 0.210 82 L C 2.432 179.027 176.870 -0.457 0.000 1.092 82 L CA 0.793 55.333 54.840 -0.499 0.000 0.759 82 L CB -0.266 41.267 42.059 -0.877 0.000 0.903 82 L HN 0.289 nan 8.230 nan 0.000 0.435 83 K N -0.318 119.994 120.400 -0.147 0.000 2.097 83 K HA -0.077 4.243 4.320 0.000 0.000 0.205 83 K C 2.106 178.738 176.600 0.054 0.000 1.050 83 K CA 1.510 57.826 56.287 0.050 0.000 0.938 83 K CB -0.568 32.014 32.500 0.136 0.000 0.718 83 K HN 0.293 nan 8.250 nan 0.000 0.442 84 T N 1.652 116.270 114.554 0.107 0.000 2.708 84 T HA -0.089 4.261 4.350 0.000 0.000 0.266 84 T C 2.172 177.036 174.700 0.273 0.000 1.037 84 T CA 1.238 63.484 62.100 0.244 0.000 1.146 84 T CB -0.257 68.818 68.868 0.346 0.000 0.865 84 T HN -0.099 nan 8.240 nan 0.000 0.435 85 V N 1.823 121.835 119.914 0.162 0.000 2.255 85 V HA -0.194 3.927 4.120 0.000 0.000 0.247 85 V C 2.927 179.057 176.094 0.060 0.000 1.051 85 V CA 1.845 64.213 62.300 0.113 0.000 1.018 85 V CB -1.257 30.521 31.823 -0.074 0.000 0.641 85 V HN 0.541 nan 8.190 nan 0.000 0.445 86 A N -0.428 122.378 122.820 -0.024 0.000 1.933 86 A HA -0.198 4.123 4.320 0.000 0.000 0.218 86 A C 2.155 179.752 177.584 0.021 0.000 1.175 86 A CA 2.124 54.168 52.037 0.011 0.000 0.628 86 A CB -0.552 18.482 19.000 0.056 0.000 0.814 86 A HN 0.464 nan 8.150 nan 0.000 0.444 87 L N -1.070 120.145 121.223 -0.014 0.000 2.056 87 L HA -0.111 4.229 4.340 0.000 0.000 0.207 87 L C 2.211 178.932 176.870 -0.247 0.000 1.078 87 L CA 2.044 56.799 54.840 -0.140 0.000 0.749 87 L CB -0.632 41.297 42.059 -0.216 0.000 0.901 87 L HN 0.516 nan 8.230 nan 0.000 0.433 88 H N -0.462 118.640 119.070 0.053 0.000 2.525 88 H HA 0.332 4.888 4.556 0.000 0.000 0.275 88 H C 0.954 176.311 175.328 0.049 0.000 0.984 88 H CA 0.463 56.540 56.048 0.049 0.000 1.264 88 H CB -0.202 29.591 29.762 0.052 0.000 1.432 88 H HN 0.409 nan 8.280 nan 0.000 0.549 89 A N 1.277 124.176 122.820 0.131 0.000 2.407 89 A HA 0.119 4.440 4.320 0.000 0.000 0.248 89 A C 1.313 178.938 177.584 0.069 0.000 1.082 89 A CA -0.325 51.773 52.037 0.103 0.000 0.785 89 A CB 0.514 19.573 19.000 0.098 0.000 1.020 89 A HN 0.348 nan 8.150 nan 0.000 0.489 90 R N 0.641 121.178 120.500 0.062 0.000 2.115 90 R HA -0.036 4.304 4.340 0.000 0.000 0.226 90 R C 0.055 176.380 176.300 0.042 0.000 1.100 90 R CA 1.127 57.252 56.100 0.043 0.000 0.980 90 R CB 0.089 30.409 30.300 0.033 0.000 0.875 90 R HN 0.665 nan 8.270 nan 0.000 0.445 91 N N 0.322 119.056 118.700 0.056 0.000 2.791 91 N HA 0.272 5.012 4.740 0.000 0.000 0.265 91 N C -1.888 173.665 175.510 0.071 0.000 1.580 91 N CA -0.062 53.023 53.050 0.058 0.000 0.809 91 N CB 1.340 39.864 38.487 0.060 0.000 1.178 91 N HN 0.129 nan 8.380 nan 0.000 0.499 92 A N 0.905 123.761 122.820 0.060 0.000 2.423 92 A HA 0.793 5.113 4.320 0.000 0.000 0.304 92 A C -0.652 176.970 177.584 0.064 0.000 1.104 92 A CA -0.538 51.536 52.037 0.062 0.000 0.757 92 A CB 1.773 20.808 19.000 0.057 0.000 1.313 92 A HN 0.390 nan 8.150 nan 0.000 0.423 93 E N -0.384 119.863 120.200 0.078 0.000 2.293 93 E HA 0.519 4.869 4.350 0.000 0.000 0.270 93 E C -2.273 174.431 176.600 0.174 0.000 0.879 93 E CA -0.480 55.975 56.400 0.092 0.000 0.756 93 E CB 2.610 32.348 29.700 0.064 0.000 1.208 93 E HN 0.549 nan 8.360 nan 0.000 0.428 94 Y N 2.603 122.902 120.300 -0.003 0.000 2.264 94 Y HA 0.234 4.784 4.550 0.000 0.000 0.321 94 Y C -1.917 173.983 175.900 -0.001 0.000 1.199 94 Y CA -0.899 57.196 58.100 -0.008 0.000 1.175 94 Y CB 0.749 39.197 38.460 -0.020 0.000 1.213 94 Y HN 0.450 nan 8.280 nan 0.000 0.414 95 N N 8.832 127.330 118.700 -0.337 0.000 2.682 95 N HA 0.223 4.963 4.740 0.000 0.000 0.252 95 N C -2.553 172.713 175.510 -0.407 0.000 1.081 95 N CA -1.481 51.354 53.050 -0.358 0.000 0.844 95 N CB 2.070 40.475 38.487 -0.136 0.000 1.167 95 N HN 0.352 nan 8.380 nan 0.000 0.523 96 P HA -0.186 nan 4.420 nan 0.000 0.218 96 P C 1.119 178.324 177.300 -0.157 0.000 1.152 96 P CA 1.519 64.384 63.100 -0.391 0.000 0.857 96 P CB 0.465 31.964 31.700 -0.335 0.000 0.787 97 K N -1.181 119.137 120.400 -0.136 0.000 2.280 97 K HA -0.111 4.209 4.320 0.000 0.000 0.202 97 K C 2.335 178.924 176.600 -0.019 0.000 1.047 97 K CA 0.867 57.117 56.287 -0.063 0.000 0.942 97 K CB -0.086 32.379 32.500 -0.059 0.000 0.739 97 K HN 0.060 nan 8.250 nan 0.000 0.457 98 R N -0.834 119.662 120.500 -0.006 0.000 2.103 98 R HA 0.106 4.446 4.340 0.000 0.000 0.212 98 R C -0.454 175.958 176.300 0.187 0.000 1.107 98 R CA 0.514 56.651 56.100 0.062 0.000 1.025 98 R CB 0.474 30.800 30.300 0.043 0.000 0.929 98 R HN 0.022 nan 8.270 nan 0.000 0.456 99 F N -0.903 119.030 119.950 -0.029 0.000 2.628 99 F HA 0.457 4.984 4.527 0.001 0.000 0.309 99 F C -1.185 174.630 175.800 0.026 0.000 1.108 99 F CA -1.254 56.751 58.000 0.010 0.000 0.971 99 F CB 1.963 40.968 39.000 0.008 0.000 1.279 99 F HN 0.004 nan 8.300 nan 0.000 0.441 100 A N 4.082 126.577 122.820 -0.542 0.000 3.135 100 A HA 0.755 5.075 4.320 0.000 0.000 0.253 100 A C -0.352 176.987 177.584 -0.409 0.000 1.638 100 A CA 0.654 52.510 52.037 -0.302 0.000 1.295 100 A CB -1.247 17.635 19.000 -0.197 0.000 1.106 100 A HN 1.402 nan 8.150 nan 0.000 0.648 101 A N -0.322 122.336 122.820 -0.270 0.000 2.599 101 A HA 0.580 4.900 4.320 0.000 0.000 0.294 101 A C -0.942 176.596 177.584 -0.077 0.000 1.055 101 A CA -0.439 51.314 52.037 -0.473 0.000 0.683 101 A CB 0.658 19.037 19.000 -1.035 0.000 1.278 101 A HN 0.543 nan 8.150 nan 0.000 0.412 102 V N 1.899 121.677 119.914 -0.227 0.000 2.498 102 V HA 0.335 4.455 4.120 0.000 0.000 0.279 102 V C -0.076 175.975 176.094 -0.070 0.000 1.048 102 V CA 0.019 62.260 62.300 -0.098 0.000 0.967 102 V CB 1.161 32.854 31.823 -0.216 0.000 0.988 102 V HN 0.595 nan 8.190 nan 0.000 0.473 103 I N 6.013 126.592 120.570 0.015 0.000 2.307 103 I HA 0.378 4.549 4.170 0.000 0.000 0.287 103 I C 0.036 176.158 176.117 0.009 0.000 1.054 103 I CA 0.230 61.529 61.300 -0.002 0.000 1.218 103 I CB 0.736 38.750 38.000 0.024 0.000 1.398 103 I HN 0.561 nan 8.210 nan 0.000 0.475 104 M N 6.585 126.176 119.600 -0.016 0.000 2.472 104 M HA 0.584 5.064 4.480 0.000 0.000 0.331 104 M C -0.875 175.519 176.300 0.158 0.000 1.170 104 M CA -0.330 55.012 55.300 0.069 0.000 1.009 104 M CB 1.511 34.164 32.600 0.089 0.000 1.672 104 M HN 0.493 nan 8.290 nan 0.000 0.453 105 R N 3.916 124.563 120.500 0.246 0.000 2.771 105 R HA 0.734 5.074 4.340 0.000 0.000 0.274 105 R C -1.283 175.138 176.300 0.203 0.000 0.987 105 R CA -0.825 55.438 56.100 0.272 0.000 0.908 105 R CB 2.321 32.703 30.300 0.136 0.000 1.213 105 R HN 0.815 nan 8.270 nan 0.000 0.468 106 I N -2.140 118.499 120.570 0.116 0.000 2.828 106 I HA 0.494 4.664 4.170 0.000 0.000 0.302 106 I C 0.395 176.496 176.117 -0.026 0.000 1.101 106 I CA -1.182 60.081 61.300 -0.062 0.000 1.031 106 I CB 2.712 40.516 38.000 -0.326 0.000 1.231 106 I HN 0.480 nan 8.210 nan 0.000 0.427 107 R N 0.945 121.422 120.500 -0.038 0.000 2.161 107 R HA 0.189 4.530 4.340 0.000 0.000 0.213 107 R C -0.257 176.026 176.300 -0.028 0.000 1.055 107 R CA 0.817 56.905 56.100 -0.020 0.000 0.996 107 R CB 0.167 30.456 30.300 -0.017 0.000 0.901 107 R HN 0.640 nan 8.270 nan 0.000 0.456 108 E N 0.141 120.308 120.200 -0.055 0.000 2.302 108 E HA 0.275 4.625 4.350 0.000 0.000 0.263 108 E C -2.693 173.860 176.600 -0.079 0.000 0.897 108 E CA -2.161 54.208 56.400 -0.052 0.000 0.809 108 E CB 2.115 31.788 29.700 -0.045 0.000 1.270 108 E HN -0.154 nan 8.360 nan 0.000 0.410 109 P HA 0.080 nan 4.420 nan 0.000 0.275 109 P C -0.985 176.314 177.300 -0.001 0.000 1.228 109 P CA -0.486 62.602 63.100 -0.020 0.000 0.786 109 P CB 0.553 32.251 31.700 -0.004 0.000 0.927 110 K N 2.829 123.238 120.400 0.014 0.000 2.361 110 K HA 0.153 4.473 4.320 0.000 0.000 0.283 110 K C -0.297 176.344 176.600 0.069 0.000 1.078 110 K CA 0.622 56.929 56.287 0.034 0.000 1.041 110 K CB -0.576 31.940 32.500 0.027 0.000 0.932 110 K HN 0.606 nan 8.250 nan 0.000 0.462 111 T N -0.079 114.544 114.554 0.115 0.000 2.754 111 T HA 0.427 4.777 4.350 0.000 0.000 0.296 111 T C -0.669 174.163 174.700 0.219 0.000 1.205 111 T CA -0.909 61.295 62.100 0.174 0.000 1.009 111 T CB 1.861 70.893 68.868 0.274 0.000 1.368 111 T HN 0.280 nan 8.240 nan 0.000 0.509 112 T N 0.657 115.310 114.554 0.164 0.000 2.916 112 T HA 0.789 5.139 4.350 0.000 0.000 0.298 112 T C -0.913 173.734 174.700 -0.089 0.000 1.031 112 T CA -0.631 61.514 62.100 0.075 0.000 0.993 112 T CB 1.504 70.392 68.868 0.033 0.000 1.045 112 T HN 1.101 nan 8.240 nan 0.000 0.454 113 A N 2.945 125.582 122.820 -0.305 0.000 2.365 113 A HA 0.867 5.187 4.320 0.000 0.000 0.318 113 A C -1.029 176.417 177.584 -0.230 0.000 1.091 113 A CA -0.734 51.025 52.037 -0.464 0.000 0.763 113 A CB 0.849 19.145 19.000 -1.173 0.000 1.248 113 A HN 0.813 nan 8.150 nan 0.000 0.442 114 L N 3.205 124.358 121.223 -0.116 0.000 2.295 114 L HA 0.456 4.796 4.340 0.000 0.000 0.281 114 L C -0.914 175.862 176.870 -0.156 0.000 1.018 114 L CA -0.088 54.701 54.840 -0.085 0.000 0.841 114 L CB 0.950 43.092 42.059 0.139 0.000 1.218 114 L HN 0.568 nan 8.230 nan 0.000 0.424 115 I N 3.180 123.562 120.570 -0.313 0.000 2.339 115 I HA 0.354 4.525 4.170 0.000 0.000 0.290 115 I C -0.414 175.425 176.117 -0.464 0.000 0.994 115 I CA -0.284 60.863 61.300 -0.255 0.000 1.191 115 I CB 0.984 38.875 38.000 -0.182 0.000 1.343 115 I HN 0.314 nan 8.210 nan 0.000 0.458 116 F N 3.219 123.110 119.950 -0.098 0.000 2.440 116 F HA 0.462 4.989 4.527 0.000 0.000 0.328 116 F C 1.413 177.127 175.800 -0.143 0.000 1.070 116 F CA -0.491 57.439 58.000 -0.117 0.000 1.011 116 F CB 1.315 40.258 39.000 -0.095 0.000 1.226 116 F HN 0.492 nan 8.300 nan 0.000 0.491 117 A N 0.384 123.222 122.820 0.030 0.000 2.019 117 A HA -0.152 4.168 4.320 0.000 0.000 0.219 117 A C 2.119 179.686 177.584 -0.027 0.000 1.164 117 A CA 1.890 53.899 52.037 -0.046 0.000 0.644 117 A CB -1.195 17.787 19.000 -0.030 0.000 0.805 117 A HN 0.750 nan 8.150 nan 0.000 0.449 118 S N -1.947 113.767 115.700 0.024 0.000 2.474 118 S HA 0.292 4.762 4.470 0.000 0.000 0.235 118 S C 1.543 176.137 174.600 -0.010 0.000 0.997 118 S CA 1.238 59.437 58.200 -0.001 0.000 0.949 118 S CB -0.389 62.804 63.200 -0.012 0.000 0.766 118 S HN 1.910 nan 8.310 nan 0.000 0.517 119 G N 0.480 109.278 108.800 -0.003 0.000 2.176 119 G HA2 -0.184 3.776 3.960 0.000 0.000 0.232 119 G HA3 -0.184 3.776 3.960 0.000 0.000 0.232 119 G C -0.010 174.906 174.900 0.026 0.000 0.986 119 G CA -0.039 45.050 45.100 -0.017 0.000 0.643 119 G HN 0.446 nan 8.290 nan 0.000 0.522 120 K N 0.159 120.592 120.400 0.055 0.000 2.154 120 K HA 0.693 5.013 4.320 0.000 0.000 0.264 120 K C 0.207 176.909 176.600 0.171 0.000 1.008 120 K CA -0.272 56.047 56.287 0.052 0.000 0.937 120 K CB 1.521 33.993 32.500 -0.046 0.000 1.002 120 K HN 0.487 nan 8.250 nan 0.000 0.469 121 M N 1.296 120.977 119.600 0.136 0.000 2.433 121 M HA 0.281 4.761 4.480 0.000 0.000 0.290 121 M C -1.726 174.654 176.300 0.133 0.000 1.173 121 M CA -0.796 54.604 55.300 0.166 0.000 0.905 121 M CB 1.963 34.618 32.600 0.092 0.000 1.692 121 M HN 0.177 nan 8.290 nan 0.000 0.462 122 V N 4.692 124.703 119.914 0.162 0.000 2.417 122 V HA 0.588 4.708 4.120 0.000 0.000 0.291 122 V C -0.757 175.363 176.094 0.043 0.000 1.024 122 V CA -0.637 61.728 62.300 0.109 0.000 0.861 122 V CB 1.766 33.685 31.823 0.161 0.000 0.985 122 V HN 0.699 nan 8.190 nan 0.000 0.436 123 V N 4.078 124.024 119.914 0.054 0.000 2.448 123 V HA 0.682 4.802 4.120 0.000 0.000 0.295 123 V C 0.059 176.200 176.094 0.079 0.000 1.025 123 V CA -0.182 62.148 62.300 0.050 0.000 0.859 123 V CB 1.770 33.692 31.823 0.164 0.000 0.988 123 V HN 0.945 nan 8.190 nan 0.000 0.431 124 T N 2.381 116.973 114.554 0.062 0.000 2.865 124 T HA 0.685 5.035 4.350 0.000 0.000 0.294 124 T C 0.691 175.435 174.700 0.073 0.000 1.119 124 T CA 0.763 62.901 62.100 0.063 0.000 1.007 124 T CB 1.657 70.546 68.868 0.035 0.000 1.225 124 T HN 1.521 nan 8.240 nan 0.000 0.515 125 G N 0.763 109.600 108.800 0.062 0.000 2.213 125 G HA2 0.049 4.009 3.960 0.000 0.000 0.226 125 G HA3 0.049 4.009 3.960 0.000 0.000 0.226 125 G C 0.427 175.365 174.900 0.064 0.000 0.992 125 G CA 0.171 45.306 45.100 0.059 0.000 0.632 125 G HN 1.293 nan 8.290 nan 0.000 0.511 126 A N 0.168 123.035 122.820 0.079 0.000 2.386 126 A HA 0.664 4.984 4.320 0.000 0.000 0.248 126 A C 1.213 178.831 177.584 0.057 0.000 1.082 126 A CA 0.775 52.857 52.037 0.075 0.000 0.789 126 A CB 0.381 19.442 19.000 0.102 0.000 1.025 126 A HN 0.219 nan 8.150 nan 0.000 0.490 127 K N 0.230 120.658 120.400 0.046 0.000 2.353 127 K HA 0.118 4.438 4.320 0.000 0.000 0.195 127 K C 0.193 176.815 176.600 0.037 0.000 1.031 127 K CA 0.839 57.148 56.287 0.036 0.000 1.079 127 K CB 0.254 32.770 32.500 0.028 0.000 0.857 127 K HN 0.804 nan 8.250 nan 0.000 0.535 128 S N -0.620 115.107 115.700 0.046 0.000 2.579 128 S HA 0.306 4.776 4.470 0.000 0.000 0.272 128 S C 0.298 174.940 174.600 0.069 0.000 1.141 128 S CA -0.743 57.485 58.200 0.047 0.000 0.843 128 S CB 1.981 65.204 63.200 0.037 0.000 1.122 128 S HN -0.065 nan 8.310 nan 0.000 0.468 129 E N 1.084 121.329 120.200 0.074 0.000 2.153 129 E HA -0.122 4.228 4.350 0.000 0.000 0.194 129 E C 1.383 178.051 176.600 0.114 0.000 0.988 129 E CA 1.424 57.897 56.400 0.122 0.000 0.811 129 E CB -0.069 29.695 29.700 0.107 0.000 0.746 129 E HN 0.738 nan 8.360 nan 0.000 0.466 130 D N 0.991 121.426 120.400 0.057 0.000 2.097 130 D HA -0.188 4.452 4.640 0.000 0.000 0.197 130 D C 1.207 177.505 176.300 -0.003 0.000 0.984 130 D CA 1.210 55.218 54.000 0.014 0.000 0.826 130 D CB -0.049 40.757 40.800 0.009 0.000 0.973 130 D HN -0.010 nan 8.370 nan 0.000 0.460 131 D N -0.116 120.297 120.400 0.021 0.000 2.178 131 D HA -0.115 4.525 4.640 0.000 0.000 0.201 131 D C 2.037 178.363 176.300 0.043 0.000 0.980 131 D CA 0.710 54.721 54.000 0.019 0.000 0.842 131 D CB -0.368 40.451 40.800 0.031 0.000 0.948 131 D HN 0.132 nan 8.370 nan 0.000 0.472 132 S N -0.129 115.632 115.700 0.102 0.000 2.348 132 S HA -0.180 4.290 4.470 0.000 0.000 0.221 132 S C 1.825 176.492 174.600 0.111 0.000 1.033 132 S CA 1.461 59.784 58.200 0.205 0.000 1.010 132 S CB -0.017 63.395 63.200 0.353 0.000 0.891 132 S HN 0.148 nan 8.310 nan 0.000 0.442 133 K N 0.409 120.708 120.400 -0.167 0.000 2.097 133 K HA 0.028 4.348 4.320 0.000 0.000 0.205 133 K C 2.239 178.617 176.600 -0.371 0.000 1.050 133 K CA 1.049 56.922 56.287 -0.691 0.000 0.938 133 K CB -0.304 31.761 32.500 -0.725 0.000 0.718 133 K HN 0.367 nan 8.250 nan 0.000 0.442 134 L N 0.514 121.609 121.223 -0.214 0.000 1.994 134 L HA -0.184 4.156 4.340 0.000 0.000 0.208 134 L C 2.458 179.229 176.870 -0.166 0.000 1.071 134 L CA 1.751 56.479 54.840 -0.187 0.000 0.745 134 L CB -0.604 41.385 42.059 -0.117 0.000 0.892 134 L HN 0.355 nan 8.230 nan 0.000 0.431 135 A N -1.146 121.627 122.820 -0.077 0.000 1.933 135 A HA -0.194 4.127 4.320 0.000 0.000 0.218 135 A C 2.381 180.002 177.584 0.061 0.000 1.175 135 A CA 1.975 53.980 52.037 -0.054 0.000 0.628 135 A CB -0.563 18.481 19.000 0.074 0.000 0.814 135 A HN 0.507 nan 8.150 nan 0.000 0.444 136 S N -0.374 115.415 115.700 0.149 0.000 2.356 136 S HA -0.166 4.304 4.470 0.000 0.000 0.223 136 S C 2.070 176.706 174.600 0.060 0.000 1.032 136 S CA 1.471 59.846 58.200 0.290 0.000 1.005 136 S CB -0.313 63.146 63.200 0.432 0.000 0.867 136 S HN 0.638 nan 8.310 nan 0.000 0.449 137 R N 1.247 121.523 120.500 -0.373 0.000 2.081 137 R HA -0.033 4.307 4.340 0.000 0.000 0.235 137 R C 2.355 178.503 176.300 -0.253 0.000 1.131 137 R CA 1.240 56.958 56.100 -0.636 0.000 0.960 137 R CB -0.233 29.609 30.300 -0.763 0.000 0.856 137 R HN 0.355 nan 8.270 nan 0.000 0.436 138 K N -0.349 119.924 120.400 -0.212 0.000 2.057 138 K HA -0.173 4.147 4.320 0.000 0.000 0.207 138 K C 1.921 178.432 176.600 -0.148 0.000 1.049 138 K CA 1.540 57.703 56.287 -0.206 0.000 0.931 138 K CB -0.183 32.142 32.500 -0.291 0.000 0.714 138 K HN 0.183 nan 8.250 nan 0.000 0.440 139 Y N 0.638 120.933 120.300 -0.009 0.000 2.242 139 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 139 Y C 2.452 178.378 175.900 0.044 0.000 1.137 139 Y CA 1.099 59.216 58.100 0.029 0.000 1.181 139 Y CB -0.548 37.947 38.460 0.058 0.000 0.989 139 Y HN 0.077 nan 8.280 nan 0.000 0.527 140 A N -0.028 122.918 122.820 0.209 0.000 1.902 140 A HA -0.228 4.092 4.320 0.000 0.000 0.217 140 A C 2.220 179.869 177.584 0.108 0.000 1.181 140 A CA 1.897 54.038 52.037 0.174 0.000 0.623 140 A CB -0.553 18.581 19.000 0.223 0.000 0.818 140 A HN 0.295 nan 8.150 nan 0.000 0.443 141 R N 0.314 120.840 120.500 0.043 0.000 2.081 141 R HA -0.025 4.315 4.340 0.000 0.000 0.235 141 R C 1.743 178.069 176.300 0.044 0.000 1.131 141 R CA 1.715 57.827 56.100 0.020 0.000 0.960 141 R CB -0.840 29.441 30.300 -0.032 0.000 0.856 141 R HN 0.594 nan 8.270 nan 0.000 0.436 142 I N 0.105 120.708 120.570 0.055 0.000 2.163 142 I HA -0.287 3.884 4.170 0.000 0.000 0.243 142 I C 1.735 177.923 176.117 0.119 0.000 1.085 142 I CA 0.926 62.272 61.300 0.077 0.000 1.347 142 I CB -0.324 37.733 38.000 0.095 0.000 1.044 142 I HN 0.111 nan 8.210 nan 0.000 0.408 143 I N 0.632 121.290 120.570 0.146 0.000 2.208 143 I HA -0.294 3.876 4.170 0.000 0.000 0.245 143 I C 2.582 178.836 176.117 0.228 0.000 1.097 143 I CA 1.687 63.105 61.300 0.196 0.000 1.363 143 I CB -1.393 36.694 38.000 0.144 0.000 1.051 143 I HN 0.392 nan 8.210 nan 0.000 0.413 144 Q N 0.386 120.275 119.800 0.148 0.000 2.050 144 Q HA -0.239 4.102 4.340 0.000 0.000 0.202 144 Q C 2.295 178.327 176.000 0.054 0.000 0.980 144 Q CA 1.586 57.452 55.803 0.105 0.000 0.840 144 Q CB -0.231 28.550 28.738 0.072 0.000 0.898 144 Q HN 0.423 nan 8.270 nan 0.000 0.424 145 K N 0.846 121.273 120.400 0.044 0.000 2.147 145 K HA -0.131 4.189 4.320 0.000 0.000 0.205 145 K C 1.757 178.345 176.600 -0.019 0.000 1.049 145 K CA 0.931 57.223 56.287 0.009 0.000 0.936 145 K CB 0.005 32.514 32.500 0.015 0.000 0.722 145 K HN 0.204 nan 8.250 nan 0.000 0.446 146 I N -0.630 119.951 120.570 0.020 0.000 2.928 146 I HA -0.054 4.116 4.170 0.000 0.000 0.266 146 I C 1.209 177.187 176.117 -0.232 0.000 1.234 146 I CA 0.934 62.208 61.300 -0.044 0.000 1.483 146 I CB 0.260 38.350 38.000 0.149 0.000 1.097 146 I HN 0.517 nan 8.210 nan 0.000 0.455 147 G N 0.246 108.935 108.800 -0.186 0.000 2.205 147 G HA2 -0.191 3.769 3.960 0.000 0.000 0.180 147 G HA3 -0.191 3.769 3.960 0.000 0.000 0.180 147 G C 0.063 174.727 174.900 -0.393 0.000 1.004 147 G CA -0.723 44.180 45.100 -0.328 0.000 0.670 147 G HN 0.141 nan 8.290 nan 0.000 0.496 148 F N 0.894 120.837 119.950 -0.011 0.000 2.378 148 F HA 0.666 5.193 4.527 -0.000 0.000 0.325 148 F C 1.156 176.961 175.800 0.008 0.000 1.097 148 F CA -0.198 57.802 58.000 -0.000 0.000 1.079 148 F CB 1.535 40.538 39.000 0.006 0.000 1.240 148 F HN 0.123 nan 8.300 nan 0.000 0.519 149 A N 1.879 124.821 122.820 0.203 0.000 3.074 149 A HA 0.589 4.910 4.320 0.000 0.000 0.251 149 A C 0.379 178.034 177.584 0.119 0.000 1.695 149 A CA -0.153 51.955 52.037 0.119 0.000 1.343 149 A CB -1.504 17.545 19.000 0.082 0.000 1.078 149 A HN 0.724 nan 8.150 nan 0.000 0.644 150 A N 0.842 123.747 122.820 0.140 0.000 2.322 150 A HA 0.623 4.943 4.320 0.000 0.000 0.269 150 A C 0.356 178.006 177.584 0.110 0.000 1.094 150 A CA -0.308 51.800 52.037 0.119 0.000 0.807 150 A CB 0.455 19.534 19.000 0.132 0.000 1.047 150 A HN 0.582 nan 8.150 nan 0.000 0.487 151 K N 0.875 121.340 120.400 0.109 0.000 2.464 151 K HA 0.431 4.751 4.320 0.000 0.000 0.253 151 K C -1.748 174.952 176.600 0.167 0.000 0.933 151 K CA -0.596 55.763 56.287 0.121 0.000 0.801 151 K CB 1.382 33.928 32.500 0.077 0.000 1.271 151 K HN 0.552 nan 8.250 nan 0.000 0.430 152 F N 4.507 124.487 119.950 0.049 0.000 2.464 152 F HA 0.236 4.764 4.527 0.000 0.000 0.353 152 F C -0.499 175.341 175.800 0.066 0.000 1.191 152 F CA 0.287 58.323 58.000 0.060 0.000 1.147 152 F CB 0.006 39.032 39.000 0.043 0.000 1.294 152 F HN 0.467 nan 8.300 nan 0.000 0.583 153 T N 1.037 115.405 114.554 -0.310 0.000 2.887 153 T HA 0.337 4.687 4.350 0.000 0.000 0.292 153 T C -0.451 174.069 174.700 -0.300 0.000 1.087 153 T CA -0.844 61.071 62.100 -0.307 0.000 1.009 153 T CB 1.640 70.440 68.868 -0.114 0.000 1.203 153 T HN 0.341 nan 8.240 nan 0.000 0.518 154 D N -0.514 119.762 120.400 -0.207 0.000 2.811 154 D HA -0.172 4.468 4.640 0.000 0.000 0.231 154 D C -0.387 175.833 176.300 -0.134 0.000 1.157 154 D CA 0.638 54.555 54.000 -0.138 0.000 0.716 154 D CB -1.523 39.216 40.800 -0.102 0.000 1.077 154 D HN 0.609 nan 8.370 nan 0.000 0.428 155 F N 1.493 121.253 119.950 -0.317 0.000 2.590 155 F HA 0.172 4.699 4.527 0.000 0.000 0.389 155 F C 0.673 176.430 175.800 -0.072 0.000 1.049 155 F CA 0.362 58.251 58.000 -0.186 0.000 1.199 155 F CB 0.412 39.320 39.000 -0.153 0.000 1.058 155 F HN -0.098 nan 8.300 nan 0.000 0.556 156 K N 7.654 127.550 120.400 -0.839 0.000 2.553 156 K HA 0.408 4.728 4.320 0.000 0.000 0.250 156 K C -1.420 174.796 176.600 -0.641 0.000 0.953 156 K CA -0.704 55.218 56.287 -0.608 0.000 0.800 156 K CB 1.230 33.559 32.500 -0.285 0.000 1.243 156 K HN 0.683 nan 8.250 nan 0.000 0.435 157 I N 4.699 124.970 120.570 -0.497 0.000 2.416 157 I HA 0.018 4.188 4.170 0.000 0.000 0.288 157 I C 1.134 177.148 176.117 -0.171 0.000 1.051 157 I CA -0.061 61.068 61.300 -0.285 0.000 1.375 157 I CB 1.405 39.322 38.000 -0.139 0.000 1.407 157 I HN 0.640 nan 8.210 nan 0.000 0.516 158 Q N 3.739 123.462 119.800 -0.127 0.000 2.396 158 Q HA 0.190 4.531 4.340 0.000 0.000 0.220 158 Q C -0.093 175.875 176.000 -0.054 0.000 0.900 158 Q CA 0.413 56.164 55.803 -0.086 0.000 0.925 158 Q CB 0.369 29.061 28.738 -0.077 0.000 1.065 158 Q HN 0.630 nan 8.270 nan 0.000 0.535 159 N N -0.141 118.534 118.700 -0.043 0.000 2.371 159 N HA 0.395 5.135 4.740 0.000 0.000 0.280 159 N C -1.873 173.627 175.510 -0.015 0.000 1.084 159 N CA -0.256 52.779 53.050 -0.024 0.000 0.892 159 N CB 1.518 39.996 38.487 -0.015 0.000 1.653 159 N HN -0.117 nan 8.380 nan 0.000 0.480 160 I N 2.243 122.804 120.570 -0.014 0.000 2.498 160 I HA 0.465 4.635 4.170 0.000 0.000 0.290 160 I C -0.691 175.424 176.117 -0.003 0.000 1.032 160 I CA -1.085 60.208 61.300 -0.012 0.000 1.073 160 I CB 2.083 40.065 38.000 -0.031 0.000 1.251 160 I HN 0.158 nan 8.210 nan 0.000 0.426 161 V N 4.428 124.346 119.914 0.006 0.000 2.513 161 V HA 0.843 4.963 4.120 0.000 0.000 0.299 161 V C 0.357 176.460 176.094 0.015 0.000 1.035 161 V CA -0.391 61.919 62.300 0.016 0.000 0.889 161 V CB 1.633 33.469 31.823 0.022 0.000 0.988 161 V HN 0.926 nan 8.190 nan 0.000 0.440 162 G N 2.193 111.006 108.800 0.021 0.000 2.642 162 G HA2 0.818 4.778 3.960 0.000 0.000 0.293 162 G HA3 0.818 4.778 3.960 0.000 0.000 0.293 162 G C -0.889 174.017 174.900 0.011 0.000 1.341 162 G CA -0.236 44.874 45.100 0.016 0.000 0.916 162 G HN 1.053 nan 8.290 nan 0.000 0.474 163 S N -2.039 113.651 115.700 -0.017 0.000 2.570 163 S HA 0.804 5.274 4.470 0.000 0.000 0.270 163 S C -0.323 174.214 174.600 -0.105 0.000 1.149 163 S CA -0.218 57.960 58.200 -0.036 0.000 0.837 163 S CB 1.165 64.361 63.200 -0.007 0.000 1.124 163 S HN 2.165 nan 8.310 nan 0.000 0.465 164 C N -0.282 118.935 119.300 -0.138 0.000 3.314 164 C HA 0.896 5.356 4.460 0.000 0.000 0.344 164 C C -1.977 172.942 174.990 -0.120 0.000 1.461 164 C CA -0.649 58.253 59.018 -0.194 0.000 1.249 164 C CB 0.780 28.261 27.740 -0.431 0.000 1.632 164 C HN 0.976 nan 8.230 nan 0.000 0.452 165 D N 0.114 120.453 120.400 -0.101 0.000 2.696 165 D HA 0.472 5.113 4.640 0.000 0.000 0.251 165 D C 0.715 176.998 176.300 -0.029 0.000 1.188 165 D CA -0.285 53.682 54.000 -0.056 0.000 0.876 165 D CB 2.214 42.988 40.800 -0.044 0.000 1.334 165 D HN 1.040 nan 8.370 nan 0.000 0.540 166 V N 1.165 121.031 119.914 -0.080 0.000 3.461 166 V HA 0.175 4.295 4.120 0.000 0.000 0.267 166 V C 0.911 176.890 176.094 -0.191 0.000 1.186 166 V CA 0.184 62.410 62.300 -0.124 0.000 1.154 166 V CB -0.590 30.935 31.823 -0.496 0.000 0.802 166 V HN 0.633 nan 8.190 nan 0.000 0.474 167 K N -0.054 120.266 120.400 -0.133 0.000 3.391 167 K HA -0.192 4.128 4.320 0.000 0.000 0.307 167 K C -0.283 176.388 176.600 0.118 0.000 1.304 167 K CA 1.417 57.711 56.287 0.012 0.000 0.904 167 K CB -2.565 29.996 32.500 0.101 0.000 1.293 167 K HN 0.885 nan 8.250 nan 0.000 0.470 168 F N -2.146 117.834 119.950 0.050 0.000 2.631 168 F HA 0.721 5.248 4.527 0.000 0.000 0.308 168 F C -2.950 172.866 175.800 0.026 0.000 1.097 168 F CA -2.961 55.056 58.000 0.029 0.000 0.952 168 F CB 1.233 40.241 39.000 0.013 0.000 1.307 168 F HN -0.329 nan 8.300 nan 0.000 0.450 169 P HA 0.469 nan 4.420 nan 0.000 0.277 169 P C -0.809 176.625 177.300 0.224 0.000 1.240 169 P CA -0.170 63.028 63.100 0.162 0.000 0.798 169 P CB 1.106 32.879 31.700 0.122 0.000 0.979 170 I N 1.741 122.391 120.570 0.133 0.000 2.569 170 I HA 0.402 4.572 4.170 0.000 0.000 0.296 170 I C 0.509 176.667 176.117 0.070 0.000 1.028 170 I CA -0.984 60.394 61.300 0.130 0.000 1.082 170 I CB 2.094 40.130 38.000 0.061 0.000 1.264 170 I HN 0.077 nan 8.210 nan 0.000 0.429 171 R N 4.963 125.525 120.500 0.102 0.000 2.608 171 R HA 0.309 4.649 4.340 0.000 0.000 0.277 171 R C 0.868 177.121 176.300 -0.078 0.000 1.341 171 R CA -0.200 55.938 56.100 0.063 0.000 1.199 171 R CB 0.225 30.626 30.300 0.168 0.000 1.156 171 R HN 0.637 nan 8.270 nan 0.000 0.558 172 L N 0.982 122.085 121.223 -0.200 0.000 2.083 172 L HA -0.198 4.142 4.340 0.000 0.000 0.209 172 L C 2.170 178.766 176.870 -0.458 0.000 1.083 172 L CA 1.114 55.663 54.840 -0.485 0.000 0.752 172 L CB -0.193 41.322 42.059 -0.907 0.000 0.899 172 L HN 0.497 nan 8.230 nan 0.000 0.433 173 E N 0.803 120.897 120.200 -0.178 0.000 2.106 173 E HA -0.130 4.221 4.350 0.000 0.000 0.192 173 E C 2.101 178.705 176.600 0.006 0.000 0.984 173 E CA 1.392 57.812 56.400 0.034 0.000 0.806 173 E CB -0.341 29.439 29.700 0.133 0.000 0.750 173 E HN 0.319 nan 8.360 nan 0.000 0.458 174 G N 0.784 109.566 108.800 -0.030 0.000 2.404 174 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 174 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 174 G C 1.442 176.127 174.900 -0.357 0.000 1.174 174 G CA 0.836 45.955 45.100 0.031 0.000 0.780 174 G HN 0.352 nan 8.290 nan 0.000 0.537 175 L N 1.736 122.445 121.223 -0.856 0.000 2.017 175 L HA 0.120 4.461 4.340 0.000 0.000 0.208 175 L C 2.966 179.629 176.870 -0.346 0.000 1.073 175 L CA 2.239 56.449 54.840 -1.051 0.000 0.745 175 L CB -1.150 40.441 42.059 -0.780 0.000 0.894 175 L HN 0.251 nan 8.230 nan 0.000 0.432 176 A N -1.177 121.536 122.820 -0.178 0.000 1.933 176 A HA -0.260 4.060 4.320 0.000 0.000 0.218 176 A C 2.254 179.887 177.584 0.080 0.000 1.175 176 A CA 1.793 53.828 52.037 -0.005 0.000 0.628 176 A CB -1.077 17.973 19.000 0.083 0.000 0.814 176 A HN 0.549 nan 8.150 nan 0.000 0.444 177 F N 0.506 120.428 119.950 -0.046 0.000 2.163 177 F HA -0.053 4.474 4.527 0.000 0.000 0.297 177 F C 2.678 178.490 175.800 0.020 0.000 1.094 177 F CA 1.675 59.673 58.000 -0.002 0.000 1.290 177 F CB -0.450 38.562 39.000 0.021 0.000 1.017 177 F HN 0.226 nan 8.300 nan 0.000 0.483 178 S N -1.039 114.685 115.700 0.040 0.000 2.371 178 S HA -0.148 4.322 4.470 0.000 0.000 0.224 178 S C 1.335 175.973 174.600 0.063 0.000 1.029 178 S CA 0.986 59.231 58.200 0.074 0.000 0.978 178 S CB -0.612 62.839 63.200 0.418 0.000 0.833 178 S HN 0.574 nan 8.310 nan 0.000 0.466 179 H N 0.136 119.166 119.070 -0.066 0.000 2.507 179 H HA 0.277 4.833 4.556 0.000 0.000 0.281 179 H C 1.613 176.825 175.328 -0.193 0.000 1.160 179 H CA 0.043 56.072 56.048 -0.031 0.000 0.981 179 H CB 0.005 29.900 29.762 0.222 0.000 1.665 179 H HN 0.516 nan 8.280 nan 0.000 0.554 180 G N 0.922 109.627 108.800 -0.158 0.000 2.505 180 G HA2 -0.352 3.608 3.960 0.000 0.000 0.220 180 G HA3 -0.352 3.608 3.960 0.000 0.000 0.220 180 G C 1.840 176.569 174.900 -0.284 0.000 1.145 180 G CA 1.626 46.614 45.100 -0.185 0.000 0.761 180 G HN 0.440 nan 8.290 nan 0.000 0.571 181 T N -1.423 112.827 114.554 -0.506 0.000 2.995 181 T HA 0.053 4.403 4.350 0.000 0.000 0.269 181 T C 1.817 176.155 174.700 -0.604 0.000 1.091 181 T CA 0.831 62.577 62.100 -0.591 0.000 1.128 181 T CB -0.248 68.187 68.868 -0.723 0.000 0.891 181 T HN 0.194 nan 8.240 nan 0.000 0.492 182 F N 1.470 121.271 119.950 -0.248 0.000 2.717 182 F HA 0.458 4.985 4.527 0.000 0.000 0.295 182 F C 1.248 176.779 175.800 -0.448 0.000 1.117 182 F CA -1.125 56.626 58.000 -0.415 0.000 1.361 182 F CB -0.238 38.309 39.000 -0.755 0.000 1.112 182 F HN -0.003 nan 8.300 nan 0.000 0.594 183 S N -0.359 115.218 115.700 -0.204 0.000 2.617 183 S HA 0.557 5.027 4.470 0.000 0.000 0.283 183 S C -0.090 174.504 174.600 -0.011 0.000 1.189 183 S CA -0.593 57.555 58.200 -0.087 0.000 1.036 183 S CB 1.701 64.889 63.200 -0.020 0.000 1.014 183 S HN 0.051 nan 8.310 nan 0.000 0.522 184 S N 1.663 117.398 115.700 0.057 0.000 2.668 184 S HA 0.564 5.034 4.470 0.000 0.000 0.277 184 S C -2.109 172.607 174.600 0.193 0.000 1.170 184 S CA -0.519 57.735 58.200 0.090 0.000 0.994 184 S CB 0.695 63.931 63.200 0.061 0.000 1.051 184 S HN 0.644 nan 8.310 nan 0.000 0.484 185 Y N 3.333 123.644 120.300 0.019 0.000 2.315 185 Y HA 0.520 5.070 4.550 0.000 0.000 0.324 185 Y C -1.161 174.754 175.900 0.025 0.000 1.062 185 Y CA -0.924 57.188 58.100 0.021 0.000 1.159 185 Y CB 1.479 39.940 38.460 0.002 0.000 1.145 185 Y HN 0.747 nan 8.280 nan 0.000 0.442 186 E N 8.372 128.430 120.200 -0.237 0.000 2.914 186 E HA 0.222 4.573 4.350 0.000 0.000 0.246 186 E C -2.198 174.214 176.600 -0.314 0.000 1.146 186 E CA -1.864 54.368 56.400 -0.280 0.000 0.803 186 E CB 1.244 30.896 29.700 -0.080 0.000 1.409 186 E HN 0.393 nan 8.360 nan 0.000 0.392 187 P HA -0.204 nan 4.420 nan 0.000 0.220 187 P C 0.859 178.067 177.300 -0.153 0.000 1.144 187 P CA 1.143 64.026 63.100 -0.362 0.000 0.800 187 P CB 0.606 32.047 31.700 -0.431 0.000 0.772 188 E N -0.930 119.191 120.200 -0.132 0.000 2.299 188 E HA -0.013 4.337 4.350 0.000 0.000 0.193 188 E C 1.806 178.398 176.600 -0.014 0.000 0.998 188 E CA 0.253 56.617 56.400 -0.060 0.000 0.851 188 E CB -0.759 28.907 29.700 -0.057 0.000 0.795 188 E HN 0.138 nan 8.360 nan 0.000 0.492 189 L N -1.099 120.125 121.223 0.002 0.000 2.168 189 L HA 0.300 4.640 4.340 0.000 0.000 0.203 189 L C -0.312 176.671 176.870 0.188 0.000 1.078 189 L CA 0.970 55.853 54.840 0.072 0.000 0.780 189 L CB 0.357 42.454 42.059 0.063 0.000 0.939 189 L HN 0.046 nan 8.230 nan 0.000 0.451 190 F N -0.073 119.880 119.950 0.006 0.000 2.622 190 F HA 0.420 4.948 4.527 0.001 0.000 0.318 190 F C -2.193 173.658 175.800 0.085 0.000 1.135 190 F CA -1.906 56.129 58.000 0.059 0.000 1.015 190 F CB 1.115 40.154 39.000 0.065 0.000 1.275 190 F HN -0.197 nan 8.300 nan 0.000 0.457 191 P HA 0.076 nan 4.420 nan 0.000 0.225 191 P C 0.489 177.704 177.300 -0.142 0.000 1.148 191 P CA 0.821 63.782 63.100 -0.232 0.000 0.779 191 P CB 0.267 31.875 31.700 -0.152 0.000 0.780 192 G N 0.304 108.791 108.800 -0.522 0.000 2.412 192 G HA2 0.473 4.434 3.960 0.000 0.000 0.318 192 G HA3 0.473 4.434 3.960 0.000 0.000 0.318 192 G C -1.216 173.647 174.900 -0.062 0.000 1.146 192 G CA -0.683 44.088 45.100 -0.548 0.000 0.882 192 G HN 0.210 nan 8.290 nan 0.000 0.501 193 L N 1.165 122.272 121.223 -0.194 0.000 2.305 193 L HA 0.546 4.886 4.340 0.000 0.000 0.281 193 L C -0.399 176.484 176.870 0.022 0.000 1.085 193 L CA -0.684 54.137 54.840 -0.031 0.000 0.813 193 L CB 0.679 42.601 42.059 -0.228 0.000 1.157 193 L HN 0.341 nan 8.230 nan 0.000 0.436 194 I N 5.694 126.333 120.570 0.115 0.000 2.297 194 I HA 0.155 4.325 4.170 0.000 0.000 0.291 194 I C -1.061 175.140 176.117 0.141 0.000 1.033 194 I CA -0.242 61.126 61.300 0.113 0.000 1.253 194 I CB 0.660 38.716 38.000 0.094 0.000 1.396 194 I HN 0.492 nan 8.210 nan 0.000 0.476 195 Y N 6.839 127.158 120.300 0.032 0.000 2.342 195 Y HA 0.444 4.994 4.550 0.000 0.000 0.338 195 Y C -0.018 175.923 175.900 0.069 0.000 0.965 195 Y CA -0.759 57.378 58.100 0.062 0.000 1.159 195 Y CB 0.759 39.238 38.460 0.031 0.000 1.157 195 Y HN 0.419 nan 8.280 nan 0.000 0.486 196 R N 7.107 127.643 120.500 0.060 0.000 2.369 196 R HA 0.262 4.602 4.340 0.000 0.000 0.310 196 R C -0.431 175.905 176.300 0.059 0.000 1.141 196 R CA -0.498 55.657 56.100 0.091 0.000 1.116 196 R CB 0.725 31.061 30.300 0.059 0.000 1.135 196 R HN 0.723 nan 8.270 nan 0.000 0.529 197 M N 2.671 122.364 119.600 0.154 0.000 2.228 197 M HA 0.002 4.482 4.480 0.000 0.000 0.351 197 M C 0.918 177.187 176.300 -0.052 0.000 1.233 197 M CA 0.029 55.360 55.300 0.052 0.000 1.129 197 M CB 1.181 33.846 32.600 0.109 0.000 1.604 197 M HN 0.350 nan 8.290 nan 0.000 0.457 198 V N 2.595 122.408 119.914 -0.167 0.000 2.273 198 V HA 0.018 4.138 4.120 0.000 0.000 0.242 198 V C 0.897 176.964 176.094 -0.045 0.000 1.035 198 V CA 1.356 63.600 62.300 -0.094 0.000 1.013 198 V CB -0.281 31.472 31.823 -0.118 0.000 0.652 198 V HN 0.685 nan 8.190 nan 0.000 0.452 199 K N 1.308 121.678 120.400 -0.051 0.000 2.579 199 K HA 0.386 4.706 4.320 0.000 0.000 0.250 199 K C -2.764 173.830 176.600 -0.009 0.000 0.952 199 K CA -1.942 54.333 56.287 -0.020 0.000 0.857 199 K CB 1.861 34.353 32.500 -0.014 0.000 1.123 199 K HN 0.201 nan 8.250 nan 0.000 0.433 200 P HA 0.183 nan 4.420 nan 0.000 0.274 200 P C -0.724 176.581 177.300 0.010 0.000 1.246 200 P CA -0.497 62.609 63.100 0.009 0.000 0.795 200 P CB 0.953 32.663 31.700 0.018 0.000 1.006 201 K N 1.945 122.350 120.400 0.009 0.000 2.110 201 K HA 0.245 4.565 4.320 0.000 0.000 0.260 201 K C -0.594 176.021 176.600 0.024 0.000 1.126 201 K CA -0.157 56.139 56.287 0.014 0.000 1.005 201 K CB -0.454 32.052 32.500 0.009 0.000 1.336 201 K HN 0.305 nan 8.250 nan 0.000 0.369 202 I N 3.533 124.127 120.570 0.040 0.000 2.730 202 I HA 0.274 4.445 4.170 0.000 0.000 0.298 202 I C -0.437 175.729 176.117 0.081 0.000 1.089 202 I CA -1.074 60.258 61.300 0.053 0.000 1.041 202 I CB 2.013 40.046 38.000 0.056 0.000 1.235 202 I HN 0.097 nan 8.210 nan 0.000 0.423 203 V N 6.089 126.049 119.914 0.077 0.000 2.398 203 V HA 0.479 4.599 4.120 0.000 0.000 0.286 203 V C -0.283 175.875 176.094 0.105 0.000 1.026 203 V CA -0.556 61.803 62.300 0.097 0.000 0.868 203 V CB 1.743 33.606 31.823 0.066 0.000 0.982 203 V HN 0.389 nan 8.190 nan 0.000 0.443 204 L N 5.906 127.212 121.223 0.138 0.000 2.346 204 L HA 0.592 4.932 4.340 0.000 0.000 0.276 204 L C -0.439 176.488 176.870 0.095 0.000 1.006 204 L CA -0.229 54.678 54.840 0.111 0.000 0.817 204 L CB 1.666 43.769 42.059 0.073 0.000 1.272 204 L HN 0.391 nan 8.230 nan 0.000 0.421 205 L N 4.469 125.740 121.223 0.079 0.000 2.280 205 L HA 0.568 4.908 4.340 0.000 0.000 0.287 205 L C -0.646 176.112 176.870 -0.186 0.000 1.023 205 L CA -0.338 54.487 54.840 -0.024 0.000 0.819 205 L CB 1.126 43.281 42.059 0.160 0.000 1.212 205 L HN 0.500 nan 8.230 nan 0.000 0.420 206 I N 3.218 123.571 120.570 -0.361 0.000 2.378 206 I HA 0.413 4.583 4.170 0.000 0.000 0.291 206 I C -0.602 175.189 176.117 -0.542 0.000 0.992 206 I CA -0.261 60.861 61.300 -0.296 0.000 1.154 206 I CB 1.377 39.278 38.000 -0.166 0.000 1.315 206 I HN 0.318 nan 8.210 nan 0.000 0.448 207 F N 4.273 124.207 119.950 -0.025 0.000 2.507 207 F HA 0.338 4.865 4.527 0.000 0.000 0.327 207 F C 1.161 176.930 175.800 -0.053 0.000 1.068 207 F CA -0.743 57.231 58.000 -0.043 0.000 0.965 207 F CB 1.310 40.289 39.000 -0.036 0.000 1.192 207 F HN 0.096 nan 8.300 nan 0.000 0.476 208 V N 0.840 120.830 119.914 0.127 0.000 2.380 208 V HA -0.310 3.810 4.120 0.000 0.000 0.251 208 V C 2.108 178.246 176.094 0.075 0.000 1.063 208 V CA 2.504 64.846 62.300 0.070 0.000 1.055 208 V CB -0.910 30.956 31.823 0.071 0.000 0.657 208 V HN 0.919 nan 8.190 nan 0.000 0.455 209 S N -0.201 115.553 115.700 0.089 0.000 2.447 209 S HA 0.085 4.555 4.470 0.000 0.000 0.233 209 S C 1.731 176.341 174.600 0.017 0.000 1.006 209 S CA 1.132 59.360 58.200 0.047 0.000 0.957 209 S CB 0.147 63.360 63.200 0.022 0.000 0.773 209 S HN 1.269 nan 8.310 nan 0.000 0.507 210 G N 0.490 109.300 108.800 0.017 0.000 2.179 210 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 210 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 210 G C -0.079 174.801 174.900 -0.033 0.000 0.990 210 G CA -0.135 44.914 45.100 -0.085 0.000 0.646 210 G HN 0.446 nan 8.290 nan 0.000 0.517 211 K N 0.748 121.179 120.400 0.051 0.000 2.298 211 K HA 0.575 4.896 4.320 0.000 0.000 0.280 211 K C 0.221 176.941 176.600 0.200 0.000 1.032 211 K CA -0.183 56.140 56.287 0.061 0.000 0.958 211 K CB 1.366 33.855 32.500 -0.019 0.000 0.978 211 K HN 0.229 nan 8.250 nan 0.000 0.472 212 I N 2.516 123.167 120.570 0.135 0.000 2.545 212 I HA 0.311 4.481 4.170 0.000 0.000 0.292 212 I C -0.212 175.995 176.117 0.150 0.000 1.040 212 I CA -1.059 60.343 61.300 0.169 0.000 1.068 212 I CB 1.785 39.861 38.000 0.127 0.000 1.251 212 I HN 0.120 nan 8.210 nan 0.000 0.424 213 V N 6.638 126.677 119.914 0.207 0.000 2.495 213 V HA 0.534 4.654 4.120 0.000 0.000 0.298 213 V C -0.395 175.774 176.094 0.125 0.000 1.031 213 V CA -0.558 61.842 62.300 0.167 0.000 0.871 213 V CB 2.308 34.278 31.823 0.244 0.000 0.988 213 V HN 0.433 nan 8.190 nan 0.000 0.432 214 L N 4.181 125.457 121.223 0.088 0.000 2.362 214 L HA 0.869 5.209 4.340 0.000 0.000 0.275 214 L C -0.074 176.832 176.870 0.060 0.000 0.998 214 L CA 0.095 54.983 54.840 0.080 0.000 0.820 214 L CB 2.158 44.266 42.059 0.083 0.000 1.270 214 L HN 0.724 nan 8.230 nan 0.000 0.415 215 T N 0.487 115.075 114.554 0.055 0.000 2.792 215 T HA 0.620 4.970 4.350 0.000 0.000 0.303 215 T C 0.350 175.067 174.700 0.029 0.000 1.310 215 T CA 0.177 62.299 62.100 0.037 0.000 1.007 215 T CB 1.597 70.488 68.868 0.037 0.000 1.335 215 T HN 1.003 nan 8.240 nan 0.000 0.504 216 G N 0.616 109.424 108.800 0.014 0.000 2.157 216 G HA2 0.111 4.071 3.960 0.000 0.000 0.239 216 G HA3 0.111 4.071 3.960 0.000 0.000 0.239 216 G C 0.295 175.195 174.900 -0.001 0.000 0.982 216 G CA 0.197 45.302 45.100 0.007 0.000 0.650 216 G HN 1.275 nan 8.290 nan 0.000 0.527 217 A N -0.165 122.652 122.820 -0.005 0.000 2.340 217 A HA 0.747 5.068 4.320 0.000 0.000 0.268 217 A C 1.217 178.784 177.584 -0.028 0.000 1.100 217 A CA 0.317 52.343 52.037 -0.017 0.000 0.803 217 A CB 0.604 19.587 19.000 -0.027 0.000 1.043 217 A HN 0.104 nan 8.150 nan 0.000 0.488 218 K N 0.159 120.539 120.400 -0.033 0.000 2.348 218 K HA 0.142 4.463 4.320 0.000 0.000 0.194 218 K C -0.089 176.485 176.600 -0.043 0.000 1.052 218 K CA 0.729 56.992 56.287 -0.040 0.000 1.004 218 K CB 0.475 32.952 32.500 -0.038 0.000 0.873 218 K HN 0.769 nan 8.250 nan 0.000 0.523 219 Q N -0.387 119.385 119.800 -0.047 0.000 2.359 219 Q HA 0.283 4.623 4.340 0.000 0.000 0.274 219 Q C 0.391 176.329 176.000 -0.104 0.000 1.074 219 Q CA -0.304 55.465 55.803 -0.058 0.000 0.810 219 Q CB 2.695 31.408 28.738 -0.041 0.000 1.342 219 Q HN -0.080 nan 8.270 nan 0.000 0.427 220 R N 1.718 122.127 120.500 -0.153 0.000 2.117 220 R HA -0.233 4.107 4.340 0.000 0.000 0.243 220 R C 0.613 176.645 176.300 -0.446 0.000 1.143 220 R CA 2.187 58.094 56.100 -0.321 0.000 0.968 220 R CB 0.242 30.337 30.300 -0.343 0.000 0.863 220 R HN 0.762 nan 8.270 nan 0.000 0.444 221 E N 0.062 120.121 120.200 -0.235 0.000 2.153 221 E HA -0.204 4.146 4.350 0.000 0.000 0.194 221 E C 1.814 178.398 176.600 -0.027 0.000 0.988 221 E CA 1.527 57.869 56.400 -0.096 0.000 0.811 221 E CB 0.021 29.722 29.700 0.003 0.000 0.746 221 E HN 0.578 nan 8.360 nan 0.000 0.466 222 E N 0.460 120.631 120.200 -0.048 0.000 2.106 222 E HA -0.163 4.187 4.350 0.000 0.000 0.192 222 E C 2.083 178.696 176.600 0.022 0.000 0.984 222 E CA 0.622 57.021 56.400 -0.002 0.000 0.806 222 E CB 0.040 29.733 29.700 -0.012 0.000 0.750 222 E HN 0.217 nan 8.360 nan 0.000 0.458 223 I N 0.593 121.146 120.570 -0.029 0.000 2.179 223 I HA -0.248 3.922 4.170 0.000 0.000 0.242 223 I C 2.227 178.465 176.117 0.203 0.000 1.088 223 I CA 1.495 62.816 61.300 0.035 0.000 1.357 223 I CB -0.987 36.977 38.000 -0.059 0.000 1.051 223 I HN 0.147 nan 8.210 nan 0.000 0.409 224 Y N 1.216 121.558 120.300 0.070 0.000 2.224 224 Y HA -0.199 4.352 4.550 0.001 0.000 0.289 224 Y C 2.804 178.769 175.900 0.108 0.000 1.146 224 Y CA 0.867 59.025 58.100 0.096 0.000 1.182 224 Y CB -1.200 37.298 38.460 0.063 0.000 0.983 224 Y HN 0.293 nan 8.280 nan 0.000 0.524 225 Q N -0.421 119.515 119.800 0.227 0.000 2.050 225 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 225 Q C 2.571 178.637 176.000 0.111 0.000 0.980 225 Q CA 1.826 57.710 55.803 0.134 0.000 0.840 225 Q CB -0.327 28.462 28.738 0.085 0.000 0.898 225 Q HN 0.438 nan 8.270 nan 0.000 0.424 226 A N -0.006 122.886 122.820 0.121 0.000 1.877 226 A HA -0.211 4.109 4.320 0.000 0.000 0.216 226 A C 1.883 179.540 177.584 0.121 0.000 1.186 226 A CA 1.349 53.444 52.037 0.096 0.000 0.620 226 A CB -0.890 18.168 19.000 0.096 0.000 0.822 226 A HN 0.510 nan 8.150 nan 0.000 0.443 227 F N 0.979 120.963 119.950 0.056 0.000 2.134 227 F HA -0.138 4.390 4.527 0.000 0.000 0.299 227 F C 2.179 178.022 175.800 0.072 0.000 1.097 227 F CA 2.060 60.097 58.000 0.062 0.000 1.264 227 F CB -0.459 38.588 39.000 0.079 0.000 1.001 227 F HN 0.385 nan 8.300 nan 0.000 0.479 228 E N -0.050 120.134 120.200 -0.026 0.000 2.085 228 E HA -0.228 4.122 4.350 0.000 0.000 0.194 228 E C 2.327 178.865 176.600 -0.102 0.000 0.994 228 E CA 1.161 57.495 56.400 -0.109 0.000 0.801 228 E CB -0.420 29.277 29.700 -0.006 0.000 0.743 228 E HN 0.485 nan 8.360 nan 0.000 0.453 229 A N 0.663 123.452 122.820 -0.052 0.000 1.968 229 A HA -0.120 4.201 4.320 0.000 0.000 0.217 229 A C 2.101 179.635 177.584 -0.083 0.000 1.169 229 A CA 0.804 52.816 52.037 -0.043 0.000 0.638 229 A CB -0.205 18.784 19.000 -0.019 0.000 0.812 229 A HN 0.196 nan 8.150 nan 0.000 0.446 230 I N -2.210 118.272 120.570 -0.146 0.000 2.584 230 I HA -0.051 4.119 4.170 0.000 0.000 0.255 230 I C 2.032 178.029 176.117 -0.199 0.000 1.145 230 I CA 0.637 61.809 61.300 -0.214 0.000 1.462 230 I CB -0.373 37.479 38.000 -0.247 0.000 1.102 230 I HN 0.458 nan 8.210 nan 0.000 0.433 231 Y N 2.265 122.310 120.300 -0.424 0.000 2.102 231 Y HA -0.261 4.290 4.550 0.000 0.000 0.280 231 Y C -0.633 175.191 175.900 -0.127 0.000 1.178 231 Y CA 2.409 60.284 58.100 -0.376 0.000 1.146 231 Y CB -1.703 36.423 38.460 -0.557 0.000 0.968 231 Y HN 0.216 nan 8.280 nan 0.000 0.504 232 P HA -0.176 nan 4.420 nan 0.000 0.217 232 P C 1.760 179.034 177.300 -0.044 0.000 1.150 232 P CA 1.983 65.083 63.100 -0.000 0.000 0.832 232 P CB -0.007 31.714 31.700 0.036 0.000 0.787 233 V N -0.626 119.268 119.914 -0.034 0.000 2.379 233 V HA -0.194 3.926 4.120 0.000 0.000 0.245 233 V C 2.378 178.512 176.094 0.068 0.000 1.044 233 V CA 1.521 63.834 62.300 0.023 0.000 1.036 233 V CB -1.280 30.485 31.823 -0.095 0.000 0.664 233 V HN 0.069 nan 8.190 nan 0.000 0.453 234 L N -0.325 120.867 121.223 -0.052 0.000 2.083 234 L HA -0.133 4.207 4.340 0.000 0.000 0.209 234 L C 2.660 179.611 176.870 0.135 0.000 1.083 234 L CA 1.496 56.351 54.840 0.025 0.000 0.752 234 L CB -0.693 41.300 42.059 -0.110 0.000 0.899 234 L HN 0.272 nan 8.230 nan 0.000 0.433 235 S N -0.541 115.111 115.700 -0.079 0.000 2.382 235 S HA -0.220 4.250 4.470 0.000 0.000 0.228 235 S C 1.938 176.397 174.600 -0.235 0.000 1.027 235 S CA 1.266 59.326 58.200 -0.233 0.000 0.991 235 S CB -0.130 62.904 63.200 -0.277 0.000 0.823 235 S HN 0.418 nan 8.310 nan 0.000 0.469 236 E N -0.544 119.537 120.200 -0.198 0.000 2.204 236 E HA -0.119 4.231 4.350 0.000 0.000 0.195 236 E C 0.133 176.368 176.600 -0.608 0.000 0.990 236 E CA 0.894 57.061 56.400 -0.389 0.000 0.821 236 E CB 0.011 29.457 29.700 -0.423 0.000 0.750 236 E HN 0.529 nan 8.360 nan 0.000 0.477 237 F N 1.037 120.960 119.950 -0.044 0.000 2.750 237 F HA 0.215 4.742 4.527 0.000 0.000 0.297 237 F C 0.584 176.388 175.800 0.007 0.000 1.138 237 F CA -0.580 57.410 58.000 -0.017 0.000 1.346 237 F CB 0.228 39.217 39.000 -0.018 0.000 0.965 237 F HN -0.095 nan 8.300 nan 0.000 0.514 238 R N -0.084 120.442 120.500 0.043 0.000 2.774 238 R HA 0.256 4.596 4.340 0.000 0.000 0.269 238 R C 0.617 176.934 176.300 0.028 0.000 1.068 238 R CA -0.281 55.840 56.100 0.034 0.000 1.180 238 R CB 0.648 30.709 30.300 -0.399 0.000 1.077 238 R HN 0.099 nan 8.270 nan 0.000 0.513 239 K N 0.261 120.701 120.400 0.066 0.000 2.350 239 K HA 0.197 4.517 4.320 0.000 0.000 0.196 239 K C -0.026 176.581 176.600 0.013 0.000 1.084 239 K CA 0.643 56.957 56.287 0.046 0.000 0.967 239 K CB 0.394 32.938 32.500 0.073 0.000 0.950 239 K HN 0.545 nan 8.250 nan 0.000 0.512 240 M N 0.000 119.605 119.600 0.008 0.000 2.572 240 M HA 0.000 4.480 4.480 0.000 0.000 0.227 240 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 240 M CB 0.000 32.612 32.600 0.021 0.000 1.302 240 M HN 0.000 nan 8.290 nan 0.000 0.411