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 3hyh_1_B DATA FIRST_RESID 54 DATA SEQUENCE NYQIVKTLGE XXXXKVKLAY HTTTGQKVAL KIINKKVXXX XXMQGRIERE DATA SEQUENCE ISYLRLLRHP HIIKLYDVIK SKDEIIMVIE YAGNELFDYI VQRDKMSEQE DATA SEQUENCE ARRFFQQIIS AVEYCHRHKI VHRDLKPENL LLDEHLNVKI ADFGLSXXXX DATA SEQUENCE XXXXXXXXXX XPNYAAPEVI SXXXXXGPEV DVWSCGVILY VMLCRRLPFD DATA SEQUENCE DESIPVLFKN ISNGVYTLPK FLSPGAAGLI KRMLIVNPLN RISIHEIMQD DATA SEQUENCE DWFKVDLPEY LL 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 54 N HA 0.000 nan 4.740 nan 0.000 0.220 54 N C 0.000 175.119 175.510 -0.651 0.000 1.280 54 N CA 0.000 52.739 53.050 -0.518 0.000 0.885 54 N CB 0.000 38.034 38.487 -0.756 0.000 1.341 55 Y N 0.651 120.835 120.300 -0.194 0.000 2.659 55 Y HA 0.623 5.173 4.550 -0.000 0.000 0.333 55 Y C -0.020 175.672 175.900 -0.347 0.000 1.064 55 Y CA -1.136 56.820 58.100 -0.240 0.000 1.141 55 Y CB 0.638 38.931 38.460 -0.277 0.000 1.316 55 Y HN -0.135 nan 8.280 nan 0.000 0.509 56 Q N 0.674 120.399 119.800 -0.126 0.000 2.432 56 Q HA -0.161 4.179 4.340 -0.000 0.000 0.349 56 Q C -1.347 174.573 176.000 -0.133 0.000 1.441 56 Q CA 0.246 55.914 55.803 -0.225 0.000 0.926 56 Q CB -1.295 27.105 28.738 -0.564 0.000 1.124 56 Q HN 0.508 nan 8.270 nan 0.000 0.331 57 I N 1.150 121.690 120.570 -0.051 0.000 2.662 57 I HA -0.099 4.071 4.170 -0.000 0.000 0.285 57 I C 1.502 177.631 176.117 0.021 0.000 1.161 57 I CA -0.001 61.292 61.300 -0.012 0.000 1.415 57 I CB 0.502 38.498 38.000 -0.007 0.000 1.385 57 I HN 0.290 nan 8.210 nan 0.000 0.552 58 V N 6.003 125.941 119.914 0.040 0.000 2.543 58 V HA 0.103 4.223 4.120 -0.000 0.000 0.232 58 V C 0.938 177.045 176.094 0.020 0.000 1.087 58 V CA 0.853 63.185 62.300 0.053 0.000 1.113 58 V CB -0.223 31.643 31.823 0.072 0.000 0.779 58 V HN 0.648 nan 8.190 nan 0.000 0.495 59 K N -0.532 119.869 120.400 0.002 0.000 2.303 59 K HA 0.597 4.917 4.320 -0.000 0.000 0.233 59 K C -0.804 175.800 176.600 0.006 0.000 1.046 59 K CA -0.346 55.942 56.287 0.001 0.000 0.895 59 K CB 1.750 34.244 32.500 -0.010 0.000 1.220 59 K HN 0.259 nan 8.250 nan 0.000 0.470 60 T N 1.003 115.564 114.554 0.012 0.000 2.949 60 T HA 0.455 4.805 4.350 -0.000 0.000 0.300 60 T C -1.444 173.271 174.700 0.025 0.000 0.988 60 T CA -0.641 61.470 62.100 0.019 0.000 0.993 60 T CB 0.239 69.117 68.868 0.017 0.000 0.984 60 T HN 0.359 nan 8.240 nan 0.000 0.442 61 L N 5.183 126.427 121.223 0.035 0.000 2.594 61 L HA 0.469 4.809 4.340 -0.000 0.000 0.245 61 L C 1.241 178.137 176.870 0.043 0.000 1.460 61 L CA -0.958 53.907 54.840 0.042 0.000 0.865 61 L CB 0.686 42.779 42.059 0.056 0.000 1.131 61 L HN 0.796 nan 8.230 nan 0.000 0.506 62 G N 0.012 108.832 108.800 0.033 0.000 2.481 62 G HA2 0.161 4.121 3.960 -0.000 0.000 0.251 62 G HA3 0.161 4.121 3.960 -0.000 0.000 0.251 62 G C 0.271 175.189 174.900 0.029 0.000 1.492 62 G CA -0.353 44.766 45.100 0.031 0.000 1.060 62 G HN 0.304 nan 8.290 nan 0.000 0.553 69 V N 3.672 123.608 119.914 0.038 0.000 2.513 69 V HA 0.561 4.681 4.120 -0.000 0.000 0.299 69 V C -0.554 175.567 176.094 0.046 0.000 1.035 69 V CA -0.703 61.627 62.300 0.050 0.000 0.889 69 V CB 1.662 33.526 31.823 0.067 0.000 0.988 69 V HN 0.685 nan 8.190 nan 0.000 0.440 70 K N 3.055 123.481 120.400 0.043 0.000 2.385 70 K HA 0.679 4.999 4.320 -0.000 0.000 0.248 70 K C -1.419 175.193 176.600 0.021 0.000 0.955 70 K CA -1.005 55.299 56.287 0.028 0.000 0.816 70 K CB 2.770 35.281 32.500 0.017 0.000 1.250 70 K HN 0.443 nan 8.250 nan 0.000 0.434 71 L N 1.459 122.675 121.223 -0.012 0.000 2.325 71 L HA 0.688 5.028 4.340 -0.000 0.000 0.279 71 L C -0.958 175.899 176.870 -0.020 0.000 1.054 71 L CA 0.279 55.079 54.840 -0.066 0.000 0.804 71 L CB 1.292 43.257 42.059 -0.157 0.000 1.200 71 L HN 0.858 nan 8.230 nan 0.000 0.436 72 A N 3.572 126.389 122.820 -0.004 0.000 2.588 72 A HA 0.803 5.123 4.320 -0.000 0.000 0.290 72 A C -1.955 175.705 177.584 0.128 0.000 1.136 72 A CA -0.299 51.757 52.037 0.032 0.000 0.681 72 A CB 1.286 20.263 19.000 -0.037 0.000 1.282 72 A HN 0.908 nan 8.150 nan 0.000 0.421 73 Y N -1.789 118.503 120.300 -0.012 0.000 2.513 73 Y HA 0.693 5.243 4.550 -0.000 0.000 0.340 73 Y C -0.586 175.356 175.900 0.071 0.000 1.055 73 Y CA -0.876 57.232 58.100 0.014 0.000 1.020 73 Y CB 0.617 39.081 38.460 0.008 0.000 1.301 73 Y HN 0.910 nan 8.280 nan 0.000 0.453 74 H N 2.102 121.203 119.070 0.051 0.000 3.046 74 H HA 0.078 4.634 4.556 -0.000 0.000 0.303 74 H C 1.396 176.821 175.328 0.162 0.000 1.002 74 H CA 1.558 57.651 56.048 0.076 0.000 1.460 74 H CB 1.504 31.251 29.762 -0.025 0.000 1.493 74 H HN 0.985 nan 8.280 nan 0.000 0.559 75 T N 2.007 116.491 114.554 -0.116 0.000 2.849 75 T HA -0.157 4.192 4.350 -0.000 0.000 0.270 75 T C 1.528 176.232 174.700 0.007 0.000 1.066 75 T CA 2.246 64.263 62.100 -0.138 0.000 1.130 75 T CB 0.009 68.649 68.868 -0.380 0.000 0.864 75 T HN 0.771 nan 8.240 nan 0.000 0.481 76 T N 0.181 114.794 114.554 0.097 0.000 2.988 76 T HA 0.053 4.403 4.350 -0.000 0.000 0.240 76 T C 2.076 176.917 174.700 0.235 0.000 1.014 76 T CA 1.181 63.394 62.100 0.188 0.000 1.155 76 T CB -0.411 68.592 68.868 0.226 0.000 0.872 76 T HN 0.346 nan 8.240 nan 0.000 0.440 77 T N 0.474 115.244 114.554 0.361 0.000 3.067 77 T HA 0.299 4.648 4.350 -0.000 0.000 0.261 77 T C 1.783 176.568 174.700 0.142 0.000 1.110 77 T CA 0.781 62.969 62.100 0.147 0.000 1.113 77 T CB -0.321 68.526 68.868 -0.034 0.000 0.917 77 T HN 0.576 nan 8.240 nan 0.000 0.499 78 G N 1.591 110.533 108.800 0.236 0.000 2.168 78 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 78 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 78 G C 0.132 175.147 174.900 0.190 0.000 0.977 78 G CA 0.263 45.502 45.100 0.232 0.000 0.659 78 G HN 0.609 nan 8.290 nan 0.000 0.533 79 Q N 1.073 120.964 119.800 0.151 0.000 2.244 79 Q HA 0.405 4.745 4.340 -0.000 0.000 0.278 79 Q C 0.613 176.682 176.000 0.114 0.000 1.093 79 Q CA 0.522 56.360 55.803 0.059 0.000 0.916 79 Q CB 0.242 28.887 28.738 -0.156 0.000 1.159 79 Q HN 0.458 nan 8.270 nan 0.000 0.384 80 K N 2.402 122.883 120.400 0.135 0.000 2.298 80 K HA 0.378 4.698 4.320 -0.000 0.000 0.280 80 K C -0.984 175.732 176.600 0.193 0.000 1.032 80 K CA -0.338 56.035 56.287 0.144 0.000 0.958 80 K CB 1.063 33.631 32.500 0.114 0.000 0.978 80 K HN 0.408 nan 8.250 nan 0.000 0.472 81 V N 1.626 121.626 119.914 0.142 0.000 2.925 81 V HA 0.504 4.623 4.120 -0.000 0.000 0.311 81 V C -1.069 175.120 176.094 0.159 0.000 1.104 81 V CA -0.883 61.529 62.300 0.186 0.000 0.954 81 V CB 2.090 33.979 31.823 0.110 0.000 1.022 81 V HN 0.909 nan 8.190 nan 0.000 0.427 82 A N 5.007 127.965 122.820 0.231 0.000 2.305 82 A HA 0.878 5.198 4.320 -0.000 0.000 0.322 82 A C -0.984 176.672 177.584 0.120 0.000 1.187 82 A CA -0.466 51.684 52.037 0.189 0.000 0.825 82 A CB 0.628 19.779 19.000 0.251 0.000 1.164 82 A HN 0.757 nan 8.150 nan 0.000 0.498 83 L N 2.670 123.940 121.223 0.079 0.000 2.276 83 L HA 0.387 4.727 4.340 -0.000 0.000 0.286 83 L C 0.107 177.008 176.870 0.052 0.000 1.024 83 L CA -0.195 54.677 54.840 0.054 0.000 0.826 83 L CB 1.276 43.351 42.059 0.026 0.000 1.211 83 L HN 0.624 nan 8.230 nan 0.000 0.422 84 K N 5.138 125.569 120.400 0.051 0.000 2.292 84 K HA 0.508 4.828 4.320 -0.000 0.000 0.270 84 K C -0.722 175.897 176.600 0.031 0.000 1.062 84 K CA -0.362 55.951 56.287 0.043 0.000 0.916 84 K CB 1.314 33.841 32.500 0.046 0.000 1.166 84 K HN 0.497 nan 8.250 nan 0.000 0.458 85 I N 5.302 125.888 120.570 0.026 0.000 2.297 85 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 85 I C -0.121 176.006 176.117 0.016 0.000 1.033 85 I CA -0.612 60.700 61.300 0.019 0.000 1.253 85 I CB 0.572 38.582 38.000 0.017 0.000 1.396 85 I HN 0.271 nan 8.210 nan 0.000 0.476 86 I N 6.841 127.419 120.570 0.014 0.000 2.404 86 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 86 I C 0.063 176.185 176.117 0.008 0.000 0.992 86 I CA -0.292 61.014 61.300 0.010 0.000 1.149 86 I CB 1.180 39.185 38.000 0.008 0.000 1.315 86 I HN 0.732 nan 8.210 nan 0.000 0.446 87 N N 6.241 124.945 118.700 0.006 0.000 2.611 87 N HA 0.030 4.770 4.740 -0.000 0.000 0.180 87 N C 0.922 176.434 175.510 0.003 0.000 1.769 87 N CA -0.277 52.776 53.050 0.005 0.000 1.349 87 N CB 0.463 38.954 38.487 0.005 0.000 0.860 87 N HN 0.390 nan 8.380 nan 0.000 0.711 88 K N 1.164 121.566 120.400 0.004 0.000 2.008 88 K HA -0.273 4.047 4.320 -0.000 0.000 0.231 88 K C 0.796 177.397 176.600 0.001 0.000 1.031 88 K CA 1.592 57.881 56.287 0.003 0.000 0.995 88 K CB -0.647 31.855 32.500 0.003 0.000 0.747 88 K HN 0.337 nan 8.250 nan 0.000 0.447 89 K N 1.404 121.805 120.400 0.001 0.000 2.322 89 K HA 0.266 4.586 4.320 -0.000 0.000 0.283 89 K C -1.028 175.570 176.600 -0.002 0.000 1.042 89 K CA -0.271 56.016 56.287 -0.000 0.000 0.958 89 K CB 1.203 33.703 32.500 0.000 0.000 0.984 89 K HN 0.230 nan 8.250 nan 0.000 0.473 97 Q N 0.475 120.262 119.800 -0.021 0.000 2.061 97 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 97 Q C 1.560 177.539 176.000 -0.035 0.000 0.984 97 Q CA 2.609 58.398 55.803 -0.024 0.000 0.846 97 Q CB -0.025 28.701 28.738 -0.019 0.000 0.902 97 Q HN 1.014 nan 8.270 nan 0.000 0.421 98 G N 0.586 109.362 108.800 -0.039 0.000 2.442 98 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 98 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 98 G C 1.422 176.273 174.900 -0.081 0.000 1.141 98 G CA 0.422 45.489 45.100 -0.055 0.000 0.763 98 G HN 0.232 nan 8.290 nan 0.000 0.554 99 R N -0.402 120.055 120.500 -0.072 0.000 2.093 99 R HA 0.152 4.492 4.340 -0.000 0.000 0.224 99 R C 2.462 178.708 176.300 -0.090 0.000 1.101 99 R CA 0.416 56.462 56.100 -0.091 0.000 0.979 99 R CB -0.268 29.994 30.300 -0.063 0.000 0.877 99 R HN 0.273 nan 8.270 nan 0.000 0.441 100 I N 1.289 121.825 120.570 -0.058 0.000 2.202 100 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 100 I C 1.979 178.064 176.117 -0.053 0.000 1.091 100 I CA 1.412 62.687 61.300 -0.042 0.000 1.368 100 I CB -0.713 37.274 38.000 -0.022 0.000 1.058 100 I HN 0.064 nan 8.210 nan 0.000 0.410 101 E N 0.594 120.758 120.200 -0.060 0.000 2.118 101 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 101 E C 2.274 178.809 176.600 -0.110 0.000 0.992 101 E CA 1.033 57.395 56.400 -0.064 0.000 0.804 101 E CB -0.321 29.348 29.700 -0.053 0.000 0.741 101 E HN 0.268 nan 8.360 nan 0.000 0.458 102 R N 0.417 120.808 120.500 -0.183 0.000 2.073 102 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 102 R C 1.883 177.933 176.300 -0.416 0.000 1.134 102 R CA 1.355 57.225 56.100 -0.384 0.000 0.952 102 R CB 0.012 30.036 30.300 -0.462 0.000 0.850 102 R HN 0.096 nan 8.270 nan 0.000 0.433 103 E N 0.711 120.783 120.200 -0.213 0.000 2.038 103 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 103 E C 2.116 178.723 176.600 0.012 0.000 1.000 103 E CA 1.506 57.877 56.400 -0.049 0.000 0.803 103 E CB -0.358 29.352 29.700 0.018 0.000 0.750 103 E HN 0.419 nan 8.360 nan 0.000 0.448 104 I N 1.678 122.244 120.570 -0.007 0.000 2.118 104 I HA -0.343 3.826 4.170 -0.000 0.000 0.241 104 I C 2.755 178.886 176.117 0.023 0.000 1.070 104 I CA 1.786 63.096 61.300 0.016 0.000 1.327 104 I CB -0.443 37.559 38.000 0.004 0.000 1.034 104 I HN 0.104 nan 8.210 nan 0.000 0.405 105 S N 0.263 115.964 115.700 0.002 0.000 2.359 105 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 105 S C 2.147 176.818 174.600 0.118 0.000 1.035 105 S CA 1.260 59.486 58.200 0.044 0.000 1.018 105 S CB -0.986 62.237 63.200 0.039 0.000 0.876 105 S HN 0.322 nan 8.310 nan 0.000 0.448 106 Y N 2.093 122.296 120.300 -0.163 0.000 2.128 106 Y HA 0.049 4.599 4.550 -0.000 0.000 0.284 106 Y C 2.434 178.189 175.900 -0.241 0.000 1.154 106 Y CA 0.230 58.133 58.100 -0.329 0.000 1.149 106 Y CB -1.059 37.007 38.460 -0.657 0.000 0.976 106 Y HN 0.237 nan 8.280 nan 0.000 0.505 107 L N -0.643 120.638 121.223 0.096 0.000 2.005 107 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 107 L C 2.714 179.635 176.870 0.084 0.000 1.072 107 L CA 1.536 56.472 54.840 0.160 0.000 0.744 107 L CB -0.521 41.647 42.059 0.182 0.000 0.895 107 L HN 0.059 nan 8.230 nan 0.000 0.433 108 R N 0.242 120.772 120.500 0.051 0.000 2.117 108 R HA -0.239 4.101 4.340 -0.000 0.000 0.243 108 R C 2.283 178.593 176.300 0.016 0.000 1.143 108 R CA 1.734 57.850 56.100 0.026 0.000 0.968 108 R CB -0.267 30.046 30.300 0.020 0.000 0.863 108 R HN 0.243 nan 8.270 nan 0.000 0.444 109 L N 0.732 121.955 121.223 0.000 0.000 2.179 109 L HA 0.076 4.415 4.340 -0.000 0.000 0.208 109 L C 0.237 177.106 176.870 -0.002 0.000 1.096 109 L CA 1.237 56.046 54.840 -0.053 0.000 0.779 109 L CB 0.140 42.126 42.059 -0.123 0.000 0.922 109 L HN 0.052 nan 8.230 nan 0.000 0.443 110 L N 2.604 123.886 121.223 0.097 0.000 2.270 110 L HA 0.355 4.695 4.340 -0.000 0.000 0.286 110 L C -0.468 176.563 176.870 0.268 0.000 1.059 110 L CA -0.519 54.525 54.840 0.340 0.000 0.839 110 L CB 0.348 42.629 42.059 0.371 0.000 1.221 110 L HN 0.027 nan 8.230 nan 0.000 0.431 111 R N 3.404 124.045 120.500 0.236 0.000 2.215 111 R HA 0.459 4.799 4.340 -0.000 0.000 0.336 111 R C -0.728 175.456 176.300 -0.193 0.000 0.996 111 R CA -0.391 55.730 56.100 0.035 0.000 0.847 111 R CB 0.948 31.269 30.300 0.035 0.000 1.127 111 R HN 0.542 nan 8.270 nan 0.000 0.465 112 H N 3.424 122.325 119.070 -0.282 0.000 3.038 112 H HA 0.220 4.776 4.556 -0.000 0.000 0.362 112 H C -2.145 173.069 175.328 -0.190 0.000 1.167 112 H CA -1.537 54.292 56.048 -0.365 0.000 1.197 112 H CB 2.927 32.395 29.762 -0.490 0.000 1.840 112 H HN 0.111 nan 8.280 nan 0.000 0.540 113 P HA -0.047 nan 4.420 nan 0.000 0.225 113 P C 0.365 177.388 177.300 -0.461 0.000 1.148 113 P CA 1.197 64.030 63.100 -0.446 0.000 0.779 113 P CB 0.186 31.564 31.700 -0.535 0.000 0.780 114 H N -1.519 117.702 119.070 0.252 0.000 2.475 114 H HA 0.388 4.944 4.556 -0.000 0.000 0.276 114 H C 0.237 175.674 175.328 0.180 0.000 1.126 114 H CA -0.293 55.898 56.048 0.239 0.000 1.023 114 H CB 0.441 30.356 29.762 0.254 0.000 1.669 114 H HN 0.194 nan 8.280 nan 0.000 0.573 115 I N 1.374 122.074 120.570 0.216 0.000 2.466 115 I HA 0.128 4.297 4.170 -0.000 0.000 0.289 115 I C 0.007 176.176 176.117 0.088 0.000 1.026 115 I CA -1.093 60.297 61.300 0.150 0.000 1.078 115 I CB 2.591 40.725 38.000 0.225 0.000 1.249 115 I HN -0.085 nan 8.210 nan 0.000 0.429 116 I N 6.790 127.393 120.570 0.055 0.000 2.906 116 I HA -0.129 4.041 4.170 -0.000 0.000 0.302 116 I C 0.333 176.447 176.117 -0.005 0.000 1.220 116 I CA 0.829 62.142 61.300 0.021 0.000 1.441 116 I CB 0.096 38.105 38.000 0.015 0.000 1.336 116 I HN 0.460 nan 8.210 nan 0.000 0.565 117 K N 6.717 127.051 120.400 -0.109 0.000 2.174 117 K HA 0.407 4.727 4.320 -0.000 0.000 0.275 117 K C -0.947 175.458 176.600 -0.325 0.000 1.015 117 K CA -0.727 55.391 56.287 -0.282 0.000 0.933 117 K CB 1.014 33.175 32.500 -0.566 0.000 1.025 117 K HN 0.396 nan 8.250 nan 0.000 0.463 118 L N 3.812 124.885 121.223 -0.250 0.000 2.277 118 L HA 0.224 4.564 4.340 -0.000 0.000 0.284 118 L C -0.391 176.363 176.870 -0.193 0.000 1.028 118 L CA 0.066 54.819 54.840 -0.146 0.000 0.835 118 L CB 0.400 42.449 42.059 -0.017 0.000 1.215 118 L HN 0.626 nan 8.230 nan 0.000 0.425 119 Y N 1.680 121.998 120.300 0.030 0.000 2.286 119 Y HA 0.209 4.759 4.550 -0.000 0.000 0.293 119 Y C 0.774 176.678 175.900 0.006 0.000 1.124 119 Y CA 0.360 58.466 58.100 0.011 0.000 1.178 119 Y CB 0.288 38.748 38.460 -0.000 0.000 1.010 119 Y HN 0.588 nan 8.280 nan 0.000 0.536 120 D N -2.090 118.395 120.400 0.141 0.000 2.648 120 D HA 0.382 5.022 4.640 -0.000 0.000 0.244 120 D C -1.781 174.551 176.300 0.052 0.000 1.244 120 D CA -0.376 53.672 54.000 0.079 0.000 0.772 120 D CB 2.225 43.059 40.800 0.057 0.000 1.379 120 D HN -0.327 nan 8.370 nan 0.000 0.428 121 V N 2.798 122.733 119.914 0.037 0.000 2.419 121 V HA 0.450 4.570 4.120 -0.000 0.000 0.287 121 V C -0.098 176.008 176.094 0.020 0.000 1.017 121 V CA -0.567 61.749 62.300 0.027 0.000 0.844 121 V CB 1.209 33.046 31.823 0.024 0.000 1.011 121 V HN 0.399 nan 8.190 nan 0.000 0.429 122 I N 5.149 125.729 120.570 0.016 0.000 2.315 122 I HA 0.465 4.634 4.170 -0.000 0.000 0.291 122 I C 0.158 176.282 176.117 0.011 0.000 1.006 122 I CA -0.161 61.146 61.300 0.012 0.000 1.265 122 I CB 0.948 38.951 38.000 0.006 0.000 1.387 122 I HN 0.435 nan 8.210 nan 0.000 0.475 123 K N 5.103 125.509 120.400 0.011 0.000 2.324 123 K HA 0.656 4.976 4.320 -0.000 0.000 0.253 123 K C -0.637 175.967 176.600 0.008 0.000 0.932 123 K CA -0.648 55.644 56.287 0.009 0.000 0.799 123 K CB 2.398 34.903 32.500 0.008 0.000 1.154 123 K HN 0.746 nan 8.250 nan 0.000 0.425 124 S N 0.200 115.904 115.700 0.007 0.000 2.851 124 S HA 0.259 4.729 4.470 -0.000 0.000 0.317 124 S C 0.884 175.486 174.600 0.004 0.000 1.144 124 S CA -0.898 57.305 58.200 0.006 0.000 0.862 124 S CB 1.175 64.379 63.200 0.006 0.000 1.259 124 S HN 0.722 nan 8.310 nan 0.000 0.564 125 K N 0.028 120.430 120.400 0.004 0.000 2.147 125 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 125 K C 0.505 177.107 176.600 0.003 0.000 1.049 125 K CA 1.748 58.037 56.287 0.003 0.000 0.936 125 K CB -0.367 32.135 32.500 0.003 0.000 0.722 125 K HN 0.470 nan 8.250 nan 0.000 0.446 126 D N 1.190 121.592 120.400 0.003 0.000 2.259 126 D HA 0.003 4.643 4.640 -0.000 0.000 0.216 126 D C 0.307 176.609 176.300 0.004 0.000 0.961 126 D CA 0.831 54.833 54.000 0.003 0.000 0.878 126 D CB 0.388 41.190 40.800 0.004 0.000 1.009 126 D HN 0.570 nan 8.370 nan 0.000 0.490 127 E N -0.086 120.116 120.200 0.005 0.000 2.429 127 E HA 0.592 4.942 4.350 -0.000 0.000 0.276 127 E C -0.988 175.616 176.600 0.006 0.000 0.953 127 E CA -0.780 55.623 56.400 0.006 0.000 0.787 127 E CB 2.150 31.854 29.700 0.007 0.000 1.307 127 E HN -0.153 nan 8.360 nan 0.000 0.458 128 I N 1.751 122.325 120.570 0.007 0.000 2.389 128 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 128 I C -0.694 175.431 176.117 0.012 0.000 0.999 128 I CA -0.811 60.494 61.300 0.009 0.000 1.129 128 I CB 1.398 39.402 38.000 0.007 0.000 1.288 128 I HN 0.413 nan 8.210 nan 0.000 0.444 129 I N 6.768 127.346 120.570 0.013 0.000 2.354 129 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 129 I C -0.230 175.900 176.117 0.023 0.000 1.007 129 I CA -0.343 60.967 61.300 0.016 0.000 1.167 129 I CB 1.152 39.159 38.000 0.011 0.000 1.320 129 I HN 0.438 nan 8.210 nan 0.000 0.458 130 M N 6.127 125.746 119.600 0.031 0.000 2.180 130 M HA 0.317 4.797 4.480 -0.000 0.000 0.358 130 M C -0.538 175.795 176.300 0.055 0.000 1.233 130 M CA -0.532 54.793 55.300 0.042 0.000 1.114 130 M CB 1.391 34.017 32.600 0.044 0.000 1.594 130 M HN 0.240 nan 8.290 nan 0.000 0.467 131 V N 6.073 126.029 119.914 0.069 0.000 2.277 131 V HA 0.418 4.537 4.120 -0.000 0.000 0.269 131 V C -0.157 176.040 176.094 0.171 0.000 1.036 131 V CA -0.298 62.064 62.300 0.103 0.000 0.821 131 V CB 0.022 31.895 31.823 0.083 0.000 1.052 131 V HN 0.689 nan 8.190 nan 0.000 0.462 132 I N 2.912 123.586 120.570 0.174 0.000 2.441 132 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 132 I C 0.591 176.860 176.117 0.253 0.000 0.994 132 I CA -0.645 60.749 61.300 0.157 0.000 1.144 132 I CB 1.878 39.944 38.000 0.111 0.000 1.314 132 I HN 0.583 nan 8.210 nan 0.000 0.445 133 E N 4.973 125.306 120.200 0.223 0.000 2.708 133 E HA -0.181 4.168 4.350 -0.000 0.000 0.260 133 E C -1.411 175.336 176.600 0.244 0.000 0.937 133 E CA 0.243 56.833 56.400 0.316 0.000 0.953 133 E CB 0.481 30.265 29.700 0.140 0.000 0.915 133 E HN 0.445 nan 8.360 nan 0.000 0.487 134 Y N 3.504 123.894 120.300 0.151 0.000 2.365 134 Y HA 0.430 4.980 4.550 -0.000 0.000 0.340 134 Y C -0.668 175.277 175.900 0.075 0.000 1.016 134 Y CA -0.399 57.760 58.100 0.098 0.000 1.196 134 Y CB 0.969 39.483 38.460 0.090 0.000 1.167 134 Y HN 0.494 nan 8.280 nan 0.000 0.509 135 A N 4.357 126.837 122.820 -0.567 0.000 2.410 135 A HA 0.520 4.840 4.320 -0.000 0.000 0.289 135 A C 0.653 177.779 177.584 -0.762 0.000 1.200 135 A CA -0.139 51.591 52.037 -0.512 0.000 0.751 135 A CB 0.382 19.257 19.000 -0.208 0.000 1.161 135 A HN 1.071 nan 8.150 nan 0.000 0.459 136 G N 1.465 109.771 108.800 -0.823 0.000 2.985 136 G HA2 0.141 4.100 3.960 -0.000 0.000 0.209 136 G HA3 0.141 4.100 3.960 -0.000 0.000 0.209 136 G C 0.145 174.954 174.900 -0.152 0.000 1.165 136 G CA -0.049 44.747 45.100 -0.506 0.000 0.776 136 G HN 0.605 nan 8.290 nan 0.000 0.541 137 N N 0.479 119.096 118.700 -0.138 0.000 2.265 137 N HA 0.327 5.067 4.740 -0.000 0.000 0.300 137 N C -1.038 174.439 175.510 -0.054 0.000 1.148 137 N CA -0.444 52.575 53.050 -0.053 0.000 0.772 137 N CB 2.090 40.563 38.487 -0.023 0.000 1.434 137 N HN 0.141 nan 8.380 nan 0.000 0.481 138 E N 0.733 120.928 120.200 -0.008 0.000 2.214 138 E HA 0.144 4.494 4.350 -0.000 0.000 0.274 138 E C 0.875 177.488 176.600 0.022 0.000 0.977 138 E CA -0.647 55.759 56.400 0.010 0.000 0.827 138 E CB 2.118 31.847 29.700 0.049 0.000 1.130 138 E HN 0.320 nan 8.360 nan 0.000 0.394 139 L N 2.471 123.690 121.223 -0.007 0.000 2.012 139 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 139 L C 1.506 178.367 176.870 -0.015 0.000 1.073 139 L CA 1.925 56.697 54.840 -0.112 0.000 0.748 139 L CB -0.290 41.660 42.059 -0.182 0.000 0.891 139 L HN 0.600 nan 8.230 nan 0.000 0.431 140 F N -0.161 119.768 119.950 -0.036 0.000 2.407 140 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 140 F C 2.181 178.000 175.800 0.032 0.000 1.097 140 F CA 1.022 59.029 58.000 0.011 0.000 1.422 140 F CB -0.623 38.381 39.000 0.008 0.000 1.067 140 F HN 0.186 nan 8.300 nan 0.000 0.539 141 D N -1.139 119.368 120.400 0.178 0.000 2.117 141 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 141 D C 2.007 178.365 176.300 0.097 0.000 0.982 141 D CA 1.124 55.193 54.000 0.116 0.000 0.828 141 D CB -0.633 40.224 40.800 0.094 0.000 0.967 141 D HN 0.348 nan 8.370 nan 0.000 0.464 142 Y N 1.142 121.424 120.300 -0.030 0.000 2.242 142 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 142 Y C 2.037 177.905 175.900 -0.054 0.000 1.137 142 Y CA 1.174 59.248 58.100 -0.043 0.000 1.181 142 Y CB -0.181 38.236 38.460 -0.072 0.000 0.989 142 Y HN -0.091 nan 8.280 nan 0.000 0.527 143 I N -1.133 119.414 120.570 -0.039 0.000 2.202 143 I HA -0.272 3.897 4.170 -0.000 0.000 0.242 143 I C 2.181 178.227 176.117 -0.118 0.000 1.091 143 I CA 1.190 62.408 61.300 -0.137 0.000 1.368 143 I CB -0.572 37.300 38.000 -0.213 0.000 1.058 143 I HN 0.049 nan 8.210 nan 0.000 0.410 144 V N 0.228 120.116 119.914 -0.044 0.000 2.427 144 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 144 V C 2.018 178.084 176.094 -0.047 0.000 1.051 144 V CA 1.608 63.899 62.300 -0.014 0.000 1.048 144 V CB -0.619 31.230 31.823 0.043 0.000 0.666 144 V HN 0.478 nan 8.190 nan 0.000 0.456 145 Q N -0.516 119.242 119.800 -0.070 0.000 2.373 145 Q HA 0.162 4.502 4.340 -0.000 0.000 0.206 145 Q C 0.532 176.453 176.000 -0.131 0.000 0.942 145 Q CA 0.186 55.943 55.803 -0.076 0.000 0.953 145 Q CB 0.312 29.023 28.738 -0.046 0.000 1.022 145 Q HN 0.565 nan 8.270 nan 0.000 0.502 146 R N 0.464 120.857 120.500 -0.179 0.000 2.855 146 R HA 0.145 4.485 4.340 -0.000 0.000 0.266 146 R C -0.952 175.260 176.300 -0.147 0.000 1.034 146 R CA -0.844 55.137 56.100 -0.199 0.000 0.944 146 R CB 1.033 31.122 30.300 -0.351 0.000 1.219 146 R HN 0.086 nan 8.270 nan 0.000 0.474 147 D N 0.840 121.163 120.400 -0.128 0.000 2.371 147 D HA -0.018 4.621 4.640 -0.000 0.000 0.242 147 D C -0.463 175.766 176.300 -0.118 0.000 1.218 147 D CA -0.287 53.647 54.000 -0.109 0.000 0.945 147 D CB 0.575 41.317 40.800 -0.097 0.000 1.137 147 D HN 0.204 nan 8.370 nan 0.000 0.464 148 K N 0.387 120.711 120.400 -0.127 0.000 2.466 148 K HA -0.004 4.316 4.320 -0.000 0.000 0.278 148 K C 0.638 177.173 176.600 -0.109 0.000 1.048 148 K CA -0.058 56.146 56.287 -0.138 0.000 1.088 148 K CB 0.044 32.405 32.500 -0.231 0.000 0.884 148 K HN 0.526 nan 8.250 nan 0.000 0.478 149 M N 2.068 121.632 119.600 -0.060 0.000 2.226 149 M HA 0.133 4.613 4.480 -0.000 0.000 0.324 149 M C 0.129 176.422 176.300 -0.012 0.000 1.112 149 M CA -0.267 55.026 55.300 -0.011 0.000 1.176 149 M CB 0.899 33.546 32.600 0.080 0.000 1.430 149 M HN 0.495 nan 8.290 nan 0.000 0.462 150 S N 0.584 116.283 115.700 -0.002 0.000 2.593 150 S HA 0.124 4.594 4.470 -0.000 0.000 0.269 150 S C 0.651 175.278 174.600 0.045 0.000 1.334 150 S CA -0.458 57.744 58.200 0.004 0.000 1.015 150 S CB 0.837 64.031 63.200 -0.010 0.000 0.912 150 S HN 0.844 nan 8.310 nan 0.000 0.541 151 E N 0.387 120.635 120.200 0.080 0.000 2.160 151 E HA -0.195 4.154 4.350 -0.000 0.000 0.195 151 E C 1.959 178.609 176.600 0.084 0.000 0.991 151 E CA 1.130 57.634 56.400 0.173 0.000 0.810 151 E CB -0.097 29.760 29.700 0.261 0.000 0.742 151 E HN 0.607 nan 8.360 nan 0.000 0.466 152 Q N 0.587 120.378 119.800 -0.016 0.000 2.083 152 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 152 Q C 1.952 177.876 176.000 -0.126 0.000 0.969 152 Q CA 1.103 56.840 55.803 -0.109 0.000 0.838 152 Q CB -0.031 28.642 28.738 -0.108 0.000 0.900 152 Q HN 0.411 nan 8.270 nan 0.000 0.436 153 E N 0.407 120.555 120.200 -0.088 0.000 2.051 153 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 153 E C 1.916 178.444 176.600 -0.119 0.000 0.991 153 E CA 1.095 57.405 56.400 -0.150 0.000 0.799 153 E CB -0.105 29.573 29.700 -0.037 0.000 0.748 153 E HN 0.315 nan 8.360 nan 0.000 0.449 154 A N 1.436 124.305 122.820 0.081 0.000 1.902 154 A HA -0.221 4.098 4.320 -0.000 0.000 0.217 154 A C 2.103 179.829 177.584 0.236 0.000 1.181 154 A CA 1.669 53.841 52.037 0.226 0.000 0.623 154 A CB -0.479 18.646 19.000 0.208 0.000 0.818 154 A HN 0.100 nan 8.150 nan 0.000 0.443 155 R N -0.500 120.072 120.500 0.119 0.000 2.081 155 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 155 R C 2.427 178.670 176.300 -0.096 0.000 1.131 155 R CA 1.545 57.633 56.100 -0.021 0.000 0.960 155 R CB -0.317 29.671 30.300 -0.520 0.000 0.856 155 R HN 0.548 nan 8.270 nan 0.000 0.436 156 R N -0.433 119.951 120.500 -0.193 0.000 2.094 156 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 156 R C 1.967 178.174 176.300 -0.154 0.000 1.137 156 R CA 2.148 58.097 56.100 -0.253 0.000 0.943 156 R CB -0.388 29.694 30.300 -0.363 0.000 0.850 156 R HN 0.191 nan 8.270 nan 0.000 0.433 157 F N -0.056 119.884 119.950 -0.017 0.000 2.095 157 F HA -0.172 4.354 4.527 -0.000 0.000 0.298 157 F C 2.175 178.001 175.800 0.044 0.000 1.104 157 F CA 1.101 59.093 58.000 -0.013 0.000 1.232 157 F CB -1.068 37.946 39.000 0.022 0.000 0.987 157 F HN 0.050 nan 8.300 nan 0.000 0.475 158 F N 1.169 121.225 119.950 0.178 0.000 2.126 158 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 158 F C 2.407 178.299 175.800 0.154 0.000 1.096 158 F CA 1.742 59.853 58.000 0.186 0.000 1.255 158 F CB -0.825 38.345 39.000 0.283 0.000 0.997 158 F HN 0.025 nan 8.300 nan 0.000 0.479 159 Q N -0.236 119.528 119.800 -0.060 0.000 2.061 159 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 159 Q C 2.246 178.168 176.000 -0.130 0.000 0.984 159 Q CA 2.181 57.837 55.803 -0.245 0.000 0.846 159 Q CB -0.394 28.068 28.738 -0.460 0.000 0.902 159 Q HN 0.583 nan 8.270 nan 0.000 0.421 160 Q N 0.210 119.898 119.800 -0.187 0.000 2.061 160 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 160 Q C 2.136 178.043 176.000 -0.155 0.000 0.984 160 Q CA 1.262 56.861 55.803 -0.339 0.000 0.846 160 Q CB -0.171 28.168 28.738 -0.666 0.000 0.902 160 Q HN 0.438 nan 8.270 nan 0.000 0.421 161 I N 0.446 120.952 120.570 -0.106 0.000 2.179 161 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 161 I C 2.139 178.170 176.117 -0.143 0.000 1.088 161 I CA 0.817 62.064 61.300 -0.088 0.000 1.357 161 I CB -0.277 37.706 38.000 -0.028 0.000 1.051 161 I HN 0.238 nan 8.210 nan 0.000 0.409 162 I N 0.135 120.576 120.570 -0.215 0.000 2.226 162 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 162 I C 2.793 178.841 176.117 -0.115 0.000 1.100 162 I CA 1.462 62.628 61.300 -0.222 0.000 1.374 162 I CB -1.305 36.520 38.000 -0.290 0.000 1.057 162 I HN 0.242 nan 8.210 nan 0.000 0.413 163 S N 0.813 116.505 115.700 -0.012 0.000 2.359 163 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 163 S C 2.268 176.789 174.600 -0.133 0.000 1.035 163 S CA 1.665 59.900 58.200 0.057 0.000 1.018 163 S CB -0.178 63.144 63.200 0.203 0.000 0.876 163 S HN 0.481 nan 8.310 nan 0.000 0.448 164 A N 0.726 123.398 122.820 -0.246 0.000 1.883 164 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 164 A C 2.359 179.794 177.584 -0.248 0.000 1.186 164 A CA 1.957 53.702 52.037 -0.487 0.000 0.624 164 A CB -1.082 17.823 19.000 -0.157 0.000 0.822 164 A HN 0.475 nan 8.150 nan 0.000 0.444 165 V N 0.098 119.880 119.914 -0.221 0.000 2.358 165 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 165 V C 2.637 178.455 176.094 -0.459 0.000 1.047 165 V CA 2.062 64.166 62.300 -0.326 0.000 1.035 165 V CB -0.702 30.927 31.823 -0.322 0.000 0.658 165 V HN 0.630 nan 8.190 nan 0.000 0.452 166 E N -0.171 119.856 120.200 -0.288 0.000 2.070 166 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 166 E C 2.158 178.692 176.600 -0.111 0.000 1.004 166 E CA 2.055 58.343 56.400 -0.186 0.000 0.805 166 E CB -0.354 29.313 29.700 -0.055 0.000 0.744 166 E HN 0.715 nan 8.360 nan 0.000 0.451 167 Y N 0.695 120.878 120.300 -0.195 0.000 2.128 167 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 167 Y C 2.760 178.586 175.900 -0.124 0.000 1.154 167 Y CA 2.085 60.094 58.100 -0.151 0.000 1.149 167 Y CB -0.442 37.923 38.460 -0.157 0.000 0.976 167 Y HN 0.154 nan 8.280 nan 0.000 0.505 168 C N -0.174 119.112 119.300 -0.023 0.000 2.393 168 C HA -0.268 4.192 4.460 -0.000 0.000 0.276 168 C C 2.473 177.443 174.990 -0.033 0.000 1.215 168 C CA 1.894 60.904 59.018 -0.013 0.000 1.743 168 C CB -1.633 26.170 27.740 0.105 0.000 2.044 168 C HN 0.642 nan 8.230 nan 0.000 0.464 169 H N -0.900 118.098 119.070 -0.121 0.000 2.495 169 H HA -0.054 4.502 4.556 -0.000 0.000 0.287 169 H C 2.495 177.707 175.328 -0.193 0.000 1.033 169 H CA 0.515 56.480 56.048 -0.138 0.000 1.307 169 H CB -0.011 29.673 29.762 -0.130 0.000 1.401 169 H HN 0.414 nan 8.280 nan 0.000 0.555 170 R N 0.432 120.823 120.500 -0.181 0.000 2.115 170 R HA -0.084 4.255 4.340 -0.000 0.000 0.230 170 R C 0.596 176.634 176.300 -0.438 0.000 1.111 170 R CA 0.905 56.806 56.100 -0.331 0.000 0.976 170 R CB 0.204 30.201 30.300 -0.505 0.000 0.870 170 R HN 0.439 nan 8.270 nan 0.000 0.445 171 H N 0.986 119.921 119.070 -0.226 0.000 2.605 171 H HA 0.149 4.704 4.556 -0.000 0.000 0.308 171 H C 0.091 175.301 175.328 -0.197 0.000 1.080 171 H CA -0.007 55.902 56.048 -0.232 0.000 1.119 171 H CB 0.553 30.119 29.762 -0.326 0.000 1.479 171 H HN 0.048 nan 8.280 nan 0.000 0.537 172 K N -0.169 120.189 120.400 -0.070 0.000 3.104 172 K HA -0.210 4.110 4.320 -0.000 0.000 0.285 172 K C 0.160 176.700 176.600 -0.099 0.000 1.136 172 K CA 0.513 56.756 56.287 -0.072 0.000 0.842 172 K CB -2.227 30.238 32.500 -0.059 0.000 1.217 172 K HN 0.466 nan 8.250 nan 0.000 0.467 173 I N 1.618 122.110 120.570 -0.130 0.000 2.312 173 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 173 I C 0.433 176.598 176.117 0.079 0.000 1.031 173 I CA -0.787 60.382 61.300 -0.219 0.000 1.293 173 I CB 1.215 38.870 38.000 -0.574 0.000 1.403 173 I HN -0.243 nan 8.210 nan 0.000 0.484 174 V N 6.307 126.285 119.914 0.106 0.000 2.394 174 V HA 0.094 4.213 4.120 -0.000 0.000 0.282 174 V C 0.857 177.135 176.094 0.307 0.000 1.031 174 V CA -0.396 62.037 62.300 0.222 0.000 0.881 174 V CB 1.290 33.149 31.823 0.060 0.000 0.982 174 V HN 0.739 nan 8.190 nan 0.000 0.451 175 H N 4.690 123.948 119.070 0.314 0.000 2.333 175 H HA -0.026 4.530 4.556 -0.000 0.000 0.302 175 H C 1.649 177.113 175.328 0.227 0.000 1.075 175 H CA 2.164 58.411 56.048 0.332 0.000 1.348 175 H CB 0.151 30.061 29.762 0.246 0.000 1.393 175 H HN 0.693 nan 8.280 nan 0.000 0.509 176 R N -1.428 119.278 120.500 0.343 0.000 3.953 176 R HA -0.183 4.157 4.340 -0.000 0.000 0.448 176 R C -0.337 176.103 176.300 0.234 0.000 1.016 176 R CA 1.305 57.537 56.100 0.221 0.000 1.398 176 R CB -1.581 28.798 30.300 0.132 0.000 2.021 176 R HN 0.442 nan 8.270 nan 0.000 0.538 177 D N 0.216 120.867 120.400 0.418 0.000 2.673 177 D HA 0.114 4.753 4.640 -0.000 0.000 0.278 177 D C -0.599 175.887 176.300 0.311 0.000 1.393 177 D CA -0.271 53.921 54.000 0.320 0.000 0.805 177 D CB 0.450 41.333 40.800 0.138 0.000 1.110 177 D HN -0.100 nan 8.370 nan 0.000 0.476 178 L N 2.408 123.732 121.223 0.169 0.000 2.530 178 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 178 L C 0.733 177.505 176.870 -0.164 0.000 1.141 178 L CA 0.882 55.647 54.840 -0.124 0.000 0.905 178 L CB -0.466 41.524 42.059 -0.114 0.000 1.202 178 L HN 0.150 nan 8.230 nan 0.000 0.473 179 K N 3.143 123.357 120.400 -0.309 0.000 2.617 179 K HA 0.524 4.844 4.320 -0.000 0.000 0.293 179 K C -2.650 173.570 176.600 -0.633 0.000 1.034 179 K CA -1.386 54.513 56.287 -0.648 0.000 0.884 179 K CB 0.729 32.968 32.500 -0.435 0.000 1.541 179 K HN -0.115 nan 8.250 nan 0.000 0.409 180 P HA -0.178 nan 4.420 nan 0.000 0.216 180 P C 0.374 177.507 177.300 -0.280 0.000 1.153 180 P CA 1.469 64.122 63.100 -0.746 0.000 0.858 180 P CB 0.115 31.379 31.700 -0.726 0.000 0.789 181 E N -1.209 118.855 120.200 -0.227 0.000 2.268 181 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 181 E C 1.280 177.825 176.600 -0.092 0.000 0.995 181 E CA 0.891 57.221 56.400 -0.116 0.000 0.836 181 E CB -0.693 28.954 29.700 -0.088 0.000 0.763 181 E HN 0.315 nan 8.360 nan 0.000 0.491 182 N N -0.805 117.823 118.700 -0.119 0.000 2.325 182 N HA 0.122 4.862 4.740 -0.000 0.000 0.182 182 N C -0.446 175.001 175.510 -0.106 0.000 1.088 182 N CA 0.201 53.194 53.050 -0.095 0.000 0.879 182 N CB 0.567 39.004 38.487 -0.084 0.000 0.983 182 N HN 0.050 nan 8.380 nan 0.000 0.471 183 L N 1.779 122.948 121.223 -0.089 0.000 2.360 183 L HA 0.395 4.735 4.340 -0.000 0.000 0.265 183 L C -0.566 176.277 176.870 -0.044 0.000 1.066 183 L CA -0.308 54.499 54.840 -0.054 0.000 0.929 183 L CB 0.415 42.480 42.059 0.010 0.000 1.306 183 L HN -0.071 nan 8.230 nan 0.000 0.434 184 L N 2.808 123.995 121.223 -0.061 0.000 2.439 184 L HA 0.534 4.874 4.340 -0.000 0.000 0.259 184 L C -0.223 176.599 176.870 -0.080 0.000 1.129 184 L CA -0.630 54.167 54.840 -0.073 0.000 0.803 184 L CB 1.393 43.399 42.059 -0.088 0.000 1.161 184 L HN 0.401 nan 8.230 nan 0.000 0.462 185 L N 0.996 122.160 121.223 -0.098 0.000 2.362 185 L HA 0.331 4.671 4.340 -0.000 0.000 0.275 185 L C -0.574 176.248 176.870 -0.080 0.000 0.998 185 L CA -0.884 53.901 54.840 -0.092 0.000 0.820 185 L CB 2.049 44.013 42.059 -0.159 0.000 1.270 185 L HN 0.648 nan 8.230 nan 0.000 0.415 186 D N 0.787 121.169 120.400 -0.029 0.000 2.447 186 D HA -0.009 4.630 4.640 -0.000 0.000 0.265 186 D C 0.807 177.063 176.300 -0.074 0.000 1.250 186 D CA -0.471 53.508 54.000 -0.036 0.000 1.046 186 D CB 0.480 41.306 40.800 0.045 0.000 1.095 186 D HN 0.662 nan 8.370 nan 0.000 0.555 187 E N -1.512 118.588 120.200 -0.167 0.000 2.472 187 E HA -0.199 4.151 4.350 -0.000 0.000 0.200 187 E C 0.382 176.745 176.600 -0.395 0.000 1.046 187 E CA 0.829 57.055 56.400 -0.291 0.000 0.871 187 E CB -0.464 29.021 29.700 -0.358 0.000 0.806 187 E HN 0.448 nan 8.360 nan 0.000 0.533 188 H N 0.639 119.725 119.070 0.026 0.000 2.528 188 H HA 0.278 4.834 4.556 -0.000 0.000 0.282 188 H C 0.414 175.761 175.328 0.031 0.000 1.097 188 H CA -0.134 55.929 56.048 0.024 0.000 1.121 188 H CB 0.435 30.209 29.762 0.019 0.000 1.590 188 H HN 0.093 nan 8.280 nan 0.000 0.553 189 L N 0.799 122.072 121.223 0.084 0.000 3.843 189 L HA -0.253 4.087 4.340 -0.000 0.000 0.411 189 L C -0.531 176.477 176.870 0.229 0.000 1.205 189 L CA 0.376 55.273 54.840 0.096 0.000 0.945 189 L CB -1.503 40.589 42.059 0.055 0.000 1.929 189 L HN 0.338 nan 8.230 nan 0.000 0.934 190 N N 0.177 119.001 118.700 0.206 0.000 2.426 190 N HA 0.400 5.140 4.740 -0.000 0.000 0.275 190 N C 0.127 175.781 175.510 0.240 0.000 1.019 190 N CA -0.351 52.871 53.050 0.286 0.000 0.941 190 N CB 1.999 40.665 38.487 0.298 0.000 1.123 190 N HN -0.089 nan 8.380 nan 0.000 0.486 191 V N 3.054 123.124 119.914 0.260 0.000 2.655 191 V HA 0.045 4.165 4.120 -0.000 0.000 0.300 191 V C 0.447 176.682 176.094 0.236 0.000 1.044 191 V CA 0.215 62.598 62.300 0.138 0.000 1.095 191 V CB 0.305 32.154 31.823 0.044 0.000 0.952 191 V HN 0.426 nan 8.190 nan 0.000 0.485 192 K N 5.547 126.006 120.400 0.098 0.000 2.604 192 K HA 0.488 4.808 4.320 -0.000 0.000 0.247 192 K C -0.751 175.854 176.600 0.008 0.000 0.956 192 K CA -0.454 55.881 56.287 0.080 0.000 0.896 192 K CB 2.072 34.595 32.500 0.040 0.000 1.131 192 K HN 0.498 nan 8.250 nan 0.000 0.440 193 I N 2.087 122.656 120.570 -0.002 0.000 2.598 193 I HA -0.076 4.094 4.170 -0.000 0.000 0.284 193 I C 1.273 177.314 176.117 -0.126 0.000 1.140 193 I CA 0.276 61.511 61.300 -0.108 0.000 1.420 193 I CB 1.022 38.921 38.000 -0.168 0.000 1.387 193 I HN 0.689 nan 8.210 nan 0.000 0.553 194 A N 4.110 126.845 122.820 -0.141 0.000 2.229 194 A HA 0.026 4.345 4.320 -0.000 0.000 0.211 194 A C 1.302 178.817 177.584 -0.116 0.000 1.193 194 A CA 0.821 52.799 52.037 -0.097 0.000 0.879 194 A CB -0.070 18.894 19.000 -0.059 0.000 0.911 194 A HN 0.859 nan 8.150 nan 0.000 0.492 195 D N -3.637 116.635 120.400 -0.213 0.000 2.559 195 D HA 0.130 4.770 4.640 -0.000 0.000 0.296 195 D C 0.529 176.753 176.300 -0.126 0.000 1.118 195 D CA 0.597 54.526 54.000 -0.118 0.000 0.967 195 D CB -0.145 40.634 40.800 -0.035 0.000 1.607 195 D HN 0.122 nan 8.370 nan 0.000 0.493 196 F N -0.652 119.197 119.950 -0.168 0.000 2.748 196 F HA -0.146 4.381 4.527 -0.000 0.000 0.370 196 F C 1.333 176.931 175.800 -0.337 0.000 0.620 196 F CA 0.691 58.395 58.000 -0.493 0.000 1.233 196 F CB -1.447 37.540 39.000 -0.022 0.000 1.708 196 F HN 0.465 nan 8.300 nan 0.000 0.298 197 G N -0.551 108.187 108.800 -0.105 0.000 4.332 197 G HA2 0.042 4.002 3.960 -0.000 0.000 0.198 197 G HA3 0.042 4.002 3.960 -0.000 0.000 0.198 197 G C -0.356 174.534 174.900 -0.018 0.000 1.460 197 G CA -0.277 44.796 45.100 -0.046 0.000 0.900 197 G HN 0.143 nan 8.290 nan 0.000 0.325 198 L N 3.513 124.732 121.223 -0.007 0.000 2.302 198 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 198 L C 0.488 177.361 176.870 0.005 0.000 1.090 198 L CA -0.333 54.506 54.840 -0.001 0.000 0.866 198 L CB 1.243 43.300 42.059 -0.003 0.000 1.244 198 L HN 0.234 nan 8.230 nan 0.000 0.435 216 N N 0.114 118.798 118.700 -0.027 0.000 2.443 216 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 216 N C 0.660 176.010 175.510 -0.266 0.000 1.037 216 N CA 1.131 54.072 53.050 -0.181 0.000 0.896 216 N CB -0.013 38.272 38.487 -0.337 0.000 0.959 216 N HN 0.475 nan 8.380 nan 0.000 0.442 217 Y N -0.155 120.223 120.300 0.131 0.000 2.444 217 Y HA 0.381 4.931 4.550 -0.000 0.000 0.249 217 Y C 0.960 177.013 175.900 0.255 0.000 1.134 217 Y CA -0.492 57.723 58.100 0.191 0.000 1.261 217 Y CB 0.286 38.803 38.460 0.095 0.000 1.143 217 Y HN -0.127 nan 8.280 nan 0.000 0.523 218 A N 1.331 124.303 122.820 0.253 0.000 2.366 218 A HA 0.657 4.977 4.320 -0.000 0.000 0.272 218 A C 0.557 178.052 177.584 -0.148 0.000 1.135 218 A CA -0.235 51.866 52.037 0.107 0.000 0.804 218 A CB -0.139 18.900 19.000 0.066 0.000 1.064 218 A HN 0.308 nan 8.150 nan 0.000 0.499 219 A N 4.110 126.724 122.820 -0.343 0.000 2.448 219 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 219 A C -1.269 175.834 177.584 -0.802 0.000 1.080 219 A CA -0.778 50.643 52.037 -1.026 0.000 0.779 219 A CB -0.362 18.325 19.000 -0.522 0.000 1.026 219 A HN 0.614 nan 8.150 nan 0.000 0.499 220 P HA -0.204 nan 4.420 nan 0.000 0.216 220 P C 1.235 178.335 177.300 -0.335 0.000 1.150 220 P CA 1.696 64.449 63.100 -0.579 0.000 0.843 220 P CB 0.067 31.425 31.700 -0.571 0.000 0.787 221 E N -0.334 119.682 120.200 -0.306 0.000 2.418 221 E HA -0.059 4.291 4.350 -0.000 0.000 0.197 221 E C 1.555 178.069 176.600 -0.143 0.000 1.026 221 E CA 0.956 57.246 56.400 -0.182 0.000 0.862 221 E CB -0.952 28.664 29.700 -0.140 0.000 0.799 221 E HN 0.128 nan 8.360 nan 0.000 0.518 222 V N 1.038 120.856 119.914 -0.160 0.000 2.725 222 V HA -0.067 4.052 4.120 -0.000 0.000 0.247 222 V C 2.310 178.354 176.094 -0.083 0.000 1.058 222 V CA 0.784 63.026 62.300 -0.096 0.000 1.080 222 V CB -0.279 31.501 31.823 -0.071 0.000 0.713 222 V HN 0.159 nan 8.190 nan 0.000 0.465 223 I N 0.322 120.828 120.570 -0.108 0.000 2.333 223 I HA -0.058 4.112 4.170 -0.000 0.000 0.246 223 I C 1.764 177.799 176.117 -0.137 0.000 1.106 223 I CA 0.726 61.973 61.300 -0.088 0.000 1.411 223 I CB -0.090 37.893 38.000 -0.029 0.000 1.082 223 I HN 0.414 nan 8.210 nan 0.000 0.420 231 P HA -0.020 nan 4.420 nan 0.000 0.223 231 P C 0.987 178.232 177.300 -0.092 0.000 1.144 231 P CA 1.122 63.992 63.100 -0.383 0.000 0.783 231 P CB 0.236 31.518 31.700 -0.696 0.000 0.771 232 E N -0.173 120.012 120.200 -0.025 0.000 2.265 232 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 232 E C 1.978 178.652 176.600 0.124 0.000 0.996 232 E CA 0.409 56.848 56.400 0.064 0.000 0.832 232 E CB -1.260 28.469 29.700 0.049 0.000 0.756 232 E HN 0.092 nan 8.360 nan 0.000 0.491 233 V N 1.175 121.144 119.914 0.092 0.000 2.407 233 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 233 V C 1.128 177.353 176.094 0.219 0.000 1.055 233 V CA 2.113 64.487 62.300 0.124 0.000 1.049 233 V CB -0.138 31.732 31.823 0.078 0.000 0.662 233 V HN 0.182 nan 8.190 nan 0.000 0.455 234 D N -0.482 120.057 120.400 0.233 0.000 2.183 234 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 234 D C 2.181 178.625 176.300 0.241 0.000 0.969 234 D CA 1.379 55.535 54.000 0.260 0.000 0.842 234 D CB -0.146 40.858 40.800 0.340 0.000 0.957 234 D HN 0.425 nan 8.370 nan 0.000 0.484 235 V N 0.974 121.032 119.914 0.241 0.000 2.295 235 V HA -0.206 3.913 4.120 -0.000 0.000 0.246 235 V C 2.207 178.455 176.094 0.256 0.000 1.049 235 V CA 1.367 63.797 62.300 0.216 0.000 1.024 235 V CB -0.468 31.463 31.823 0.180 0.000 0.648 235 V HN 0.393 nan 8.190 nan 0.000 0.447 236 W N 1.107 122.474 121.300 0.110 0.000 2.355 236 W HA -0.197 4.462 4.660 -0.000 0.000 0.309 236 W C 2.543 179.146 176.519 0.139 0.000 1.206 236 W CA 2.119 59.527 57.345 0.105 0.000 1.284 236 W CB -0.536 28.965 29.460 0.068 0.000 1.145 236 W HN 0.337 nan 8.180 nan 0.000 0.502 237 S N 0.403 116.374 115.700 0.452 0.000 2.370 237 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 237 S C 1.872 176.642 174.600 0.283 0.000 1.033 237 S CA 1.747 60.175 58.200 0.381 0.000 1.011 237 S CB -0.959 62.431 63.200 0.316 0.000 0.852 237 S HN 0.323 nan 8.310 nan 0.000 0.457 238 C N 1.461 120.909 119.300 0.246 0.000 2.435 238 C HA 0.046 4.505 4.460 -0.000 0.000 0.279 238 C C 2.912 178.084 174.990 0.304 0.000 1.321 238 C CA 0.286 59.481 59.018 0.296 0.000 1.752 238 C CB -1.775 26.131 27.740 0.276 0.000 1.959 238 C HN 0.733 nan 8.230 nan 0.000 0.500 239 G N 0.625 109.507 108.800 0.137 0.000 2.421 239 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 239 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 239 G C 1.656 176.495 174.900 -0.102 0.000 1.171 239 G CA 1.404 46.473 45.100 -0.051 0.000 0.775 239 G HN 0.395 nan 8.290 nan 0.000 0.543 240 V N 1.121 120.980 119.914 -0.092 0.000 2.343 240 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 240 V C 2.789 179.006 176.094 0.206 0.000 1.051 240 V CA 1.579 63.855 62.300 -0.040 0.000 1.036 240 V CB -0.428 31.400 31.823 0.010 0.000 0.654 240 V HN 0.385 nan 8.190 nan 0.000 0.451 241 I N -0.521 120.254 120.570 0.342 0.000 2.163 241 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 241 I C 2.413 178.681 176.117 0.250 0.000 1.085 241 I CA 1.412 62.967 61.300 0.426 0.000 1.347 241 I CB -0.460 37.784 38.000 0.407 0.000 1.044 241 I HN 0.289 nan 8.210 nan 0.000 0.408 242 L N 0.192 121.511 121.223 0.160 0.000 2.013 242 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 242 L C 2.465 179.304 176.870 -0.053 0.000 1.073 242 L CA 1.961 56.764 54.840 -0.061 0.000 0.753 242 L CB -0.993 40.791 42.059 -0.458 0.000 0.890 242 L HN 0.267 nan 8.230 nan 0.000 0.432 243 Y N -0.882 119.325 120.300 -0.156 0.000 2.097 243 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 243 Y C 2.371 178.228 175.900 -0.073 0.000 1.152 243 Y CA 2.465 60.465 58.100 -0.166 0.000 1.136 243 Y CB -0.296 37.999 38.460 -0.275 0.000 0.975 243 Y HN 0.030 nan 8.280 nan 0.000 0.498 244 V N 0.672 120.743 119.914 0.261 0.000 2.332 244 V HA -0.395 3.725 4.120 -0.000 0.000 0.248 244 V C 2.337 178.441 176.094 0.017 0.000 1.055 244 V CA 2.329 64.746 62.300 0.194 0.000 1.038 244 V CB -0.668 31.341 31.823 0.310 0.000 0.651 244 V HN 0.522 nan 8.190 nan 0.000 0.450 245 M N -1.162 118.427 119.600 -0.018 0.000 2.175 245 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 245 M C 2.104 178.404 176.300 -0.000 0.000 1.063 245 M CA 1.522 56.808 55.300 -0.023 0.000 1.119 245 M CB -0.307 32.324 32.600 0.051 0.000 1.377 245 M HN 0.275 nan 8.290 nan 0.000 0.415 246 L N -0.780 120.423 121.223 -0.034 0.000 2.131 246 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 246 L C 2.037 178.905 176.870 -0.003 0.000 1.087 246 L CA 1.548 56.368 54.840 -0.034 0.000 0.767 246 L CB -0.678 41.309 42.059 -0.120 0.000 0.917 246 L HN 0.388 nan 8.230 nan 0.000 0.441 247 C N -2.478 116.768 119.300 -0.090 0.000 3.228 247 C HA 0.318 4.778 4.460 -0.000 0.000 0.290 247 C C 1.504 176.511 174.990 0.029 0.000 1.301 247 C CA -0.671 58.348 59.018 0.001 0.000 1.703 247 C CB -0.192 27.333 27.740 -0.360 0.000 2.141 247 C HN 0.534 nan 8.230 nan 0.000 0.656 248 R N 0.325 120.827 120.500 0.003 0.000 3.525 248 R HA -0.201 4.139 4.340 -0.000 0.000 0.276 248 R C -0.280 176.062 176.300 0.070 0.000 1.116 248 R CA 0.704 56.813 56.100 0.016 0.000 0.745 248 R CB -0.959 29.326 30.300 -0.025 0.000 1.185 248 R HN 0.603 nan 8.270 nan 0.000 0.454 249 R N -0.423 120.155 120.500 0.130 0.000 2.664 249 R HA 0.396 4.735 4.340 -0.000 0.000 0.266 249 R C -1.235 175.217 176.300 0.253 0.000 1.046 249 R CA -0.711 55.494 56.100 0.175 0.000 0.885 249 R CB 1.062 31.472 30.300 0.183 0.000 1.254 249 R HN 0.077 nan 8.270 nan 0.000 0.465 250 L N 5.096 126.394 121.223 0.124 0.000 2.331 250 L HA 0.377 4.717 4.340 -0.000 0.000 0.278 250 L C -1.233 175.484 176.870 -0.254 0.000 1.106 250 L CA -1.646 53.171 54.840 -0.038 0.000 0.824 250 L CB 1.263 43.277 42.059 -0.074 0.000 1.142 250 L HN 0.645 nan 8.230 nan 0.000 0.443 251 P HA -0.125 nan 4.420 nan 0.000 0.219 251 P C 1.022 177.806 177.300 -0.859 0.000 1.150 251 P CA 1.504 63.799 63.100 -1.341 0.000 0.814 251 P CB 0.172 30.441 31.700 -2.385 0.000 0.787 252 F N -1.039 118.742 119.950 -0.281 0.000 2.720 252 F HA 0.214 4.741 4.527 -0.000 0.000 0.301 252 F C 0.989 176.722 175.800 -0.113 0.000 1.103 252 F CA -0.715 57.199 58.000 -0.144 0.000 1.291 252 F CB -0.238 38.697 39.000 -0.107 0.000 1.086 252 F HN -0.181 nan 8.300 nan 0.000 0.592 253 D N 1.375 121.776 120.400 0.002 0.000 2.472 253 D HA 0.022 4.662 4.640 -0.000 0.000 0.237 253 D C -0.537 175.760 176.300 -0.005 0.000 1.141 253 D CA 0.966 54.956 54.000 -0.016 0.000 0.875 253 D CB 0.458 41.241 40.800 -0.028 0.000 1.192 253 D HN 0.111 nan 8.370 nan 0.000 0.450 254 D N 1.849 122.237 120.400 -0.020 0.000 2.717 254 D HA 0.050 4.690 4.640 -0.000 0.000 0.223 254 D C 0.028 176.314 176.300 -0.022 0.000 1.240 254 D CA -0.338 53.655 54.000 -0.011 0.000 0.801 254 D CB 1.234 42.033 40.800 -0.002 0.000 1.556 254 D HN 0.439 nan 8.370 nan 0.000 0.462 255 E N 0.160 120.355 120.200 -0.008 0.000 2.268 255 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 255 E C 0.506 177.102 176.600 -0.006 0.000 0.995 255 E CA 0.478 56.875 56.400 -0.006 0.000 0.836 255 E CB 0.260 29.962 29.700 0.004 0.000 0.763 255 E HN 0.098 nan 8.360 nan 0.000 0.491 256 S N 0.149 115.846 115.700 -0.005 0.000 2.452 256 S HA 0.192 4.662 4.470 -0.000 0.000 0.284 256 S C 1.067 175.665 174.600 -0.004 0.000 1.171 256 S CA -0.529 57.675 58.200 0.006 0.000 1.064 256 S CB 0.417 63.627 63.200 0.016 0.000 0.967 256 S HN 0.075 nan 8.310 nan 0.000 0.484 257 I N 6.865 127.444 120.570 0.015 0.000 2.069 257 I HA -0.109 4.061 4.170 -0.000 0.000 0.237 257 I C -0.428 175.759 176.117 0.117 0.000 1.053 257 I CA 1.066 62.386 61.300 0.033 0.000 1.311 257 I CB -1.223 36.849 38.000 0.119 0.000 1.030 257 I HN 0.533 nan 8.210 nan 0.000 0.398 258 P HA -0.116 nan 4.420 nan 0.000 0.216 258 P C 1.984 179.360 177.300 0.127 0.000 1.150 258 P CA 1.441 64.651 63.100 0.184 0.000 0.837 258 P CB -0.098 31.666 31.700 0.106 0.000 0.786 259 V N 0.415 120.369 119.914 0.067 0.000 2.295 259 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 259 V C 2.714 178.827 176.094 0.031 0.000 1.049 259 V CA 1.689 64.017 62.300 0.047 0.000 1.024 259 V CB -1.387 30.454 31.823 0.031 0.000 0.648 259 V HN 0.030 nan 8.190 nan 0.000 0.447 260 L N -0.199 121.003 121.223 -0.036 0.000 1.990 260 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 260 L C 2.204 178.992 176.870 -0.138 0.000 1.072 260 L CA 2.248 57.011 54.840 -0.128 0.000 0.755 260 L CB -0.843 41.041 42.059 -0.293 0.000 0.889 260 L HN 0.249 nan 8.230 nan 0.000 0.432 261 F N 0.159 120.102 119.950 -0.011 0.000 2.171 261 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 261 F C 2.562 178.332 175.800 -0.050 0.000 1.090 261 F CA 1.771 59.744 58.000 -0.046 0.000 1.293 261 F CB -0.748 38.226 39.000 -0.043 0.000 1.013 261 F HN 0.148 nan 8.300 nan 0.000 0.486 262 K N 0.419 120.912 120.400 0.154 0.000 2.026 262 K HA -0.200 4.119 4.320 -0.000 0.000 0.208 262 K C 1.977 178.621 176.600 0.074 0.000 1.048 262 K CA 1.724 58.064 56.287 0.089 0.000 0.929 262 K CB -0.147 32.399 32.500 0.077 0.000 0.713 262 K HN 0.052 nan 8.250 nan 0.000 0.439 263 N N 0.905 119.657 118.700 0.088 0.000 2.036 263 N HA -0.193 4.546 4.740 -0.000 0.000 0.195 263 N C 1.826 177.389 175.510 0.089 0.000 1.037 263 N CA 1.735 54.878 53.050 0.155 0.000 0.855 263 N CB -0.302 38.324 38.487 0.231 0.000 1.033 263 N HN 0.259 nan 8.380 nan 0.000 0.423 264 I N 0.731 121.226 120.570 -0.126 0.000 2.142 264 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 264 I C 2.381 178.362 176.117 -0.227 0.000 1.078 264 I CA 1.323 62.362 61.300 -0.436 0.000 1.343 264 I CB -0.466 37.302 38.000 -0.387 0.000 1.046 264 I HN 0.181 nan 8.210 nan 0.000 0.405 265 S N 0.433 116.065 115.700 -0.113 0.000 2.400 265 S HA -0.201 4.269 4.470 -0.000 0.000 0.232 265 S C 1.488 176.073 174.600 -0.024 0.000 1.025 265 S CA 1.733 59.879 58.200 -0.089 0.000 0.993 265 S CB -0.847 62.328 63.200 -0.042 0.000 0.808 265 S HN 0.530 nan 8.310 nan 0.000 0.478 266 N N 0.628 119.348 118.700 0.035 0.000 2.280 266 N HA 0.329 5.068 4.740 -0.000 0.000 0.192 266 N C 0.770 176.380 175.510 0.168 0.000 1.109 266 N CA 0.209 53.308 53.050 0.083 0.000 0.855 266 N CB 0.274 38.806 38.487 0.076 0.000 0.974 266 N HN 0.581 nan 8.380 nan 0.000 0.482 267 G N 1.123 110.076 108.800 0.255 0.000 2.305 267 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.287 267 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.287 267 G C -0.208 175.015 174.900 0.538 0.000 1.036 267 G CA -0.021 45.385 45.100 0.510 0.000 0.887 267 G HN 0.151 nan 8.290 nan 0.000 0.505 268 V N 1.144 121.343 119.914 0.474 0.000 2.368 268 V HA 0.678 4.798 4.120 -0.000 0.000 0.266 268 V C 0.167 176.470 176.094 0.348 0.000 1.045 268 V CA 0.171 62.641 62.300 0.283 0.000 0.899 268 V CB -0.034 31.889 31.823 0.168 0.000 1.006 268 V HN 0.773 nan 8.190 nan 0.000 0.470 269 Y N 1.738 122.031 120.300 -0.010 0.000 2.677 269 Y HA 0.696 5.246 4.550 -0.000 0.000 0.334 269 Y C -0.541 175.276 175.900 -0.138 0.000 1.196 269 Y CA -1.157 56.810 58.100 -0.221 0.000 1.059 269 Y CB 1.280 39.320 38.460 -0.699 0.000 1.315 269 Y HN 0.259 nan 8.280 nan 0.000 0.455 270 T N 3.376 117.898 114.554 -0.053 0.000 2.837 270 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 270 T C -0.560 174.208 174.700 0.113 0.000 0.984 270 T CA -0.541 61.521 62.100 -0.064 0.000 1.049 270 T CB 0.820 69.677 68.868 -0.018 0.000 0.947 270 T HN 0.572 nan 8.240 nan 0.000 0.472 271 L N 5.259 126.458 121.223 -0.039 0.000 2.259 271 L HA 0.347 4.687 4.340 -0.000 0.000 0.288 271 L C -1.940 174.805 176.870 -0.207 0.000 1.051 271 L CA -1.943 52.872 54.840 -0.042 0.000 0.824 271 L CB 0.559 42.575 42.059 -0.071 0.000 1.206 271 L HN 0.403 nan 8.230 nan 0.000 0.429 272 P HA 0.055 nan 4.420 nan 0.000 0.269 272 P C 0.175 177.100 177.300 -0.625 0.000 1.217 272 P CA -0.213 62.537 63.100 -0.584 0.000 0.783 272 P CB 0.713 31.761 31.700 -1.088 0.000 0.898 273 K N 1.062 121.175 120.400 -0.479 0.000 2.103 273 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 273 K C 1.685 178.152 176.600 -0.222 0.000 1.052 273 K CA 1.478 57.606 56.287 -0.265 0.000 0.945 273 K CB -0.584 31.847 32.500 -0.115 0.000 0.722 273 K HN 0.505 nan 8.250 nan 0.000 0.443 274 F N 0.971 120.884 119.950 -0.061 0.000 2.546 274 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 274 F C 0.628 176.390 175.800 -0.064 0.000 1.120 274 F CA -0.404 57.562 58.000 -0.056 0.000 1.456 274 F CB -0.750 38.217 39.000 -0.056 0.000 1.088 274 F HN -0.180 nan 8.300 nan 0.000 0.572 275 L N 2.011 123.108 121.223 -0.210 0.000 2.456 275 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 275 L C 0.798 177.622 176.870 -0.077 0.000 1.189 275 L CA -0.453 54.304 54.840 -0.137 0.000 0.846 275 L CB 0.584 42.450 42.059 -0.323 0.000 1.111 275 L HN 0.379 nan 8.230 nan 0.000 0.475 276 S N 5.229 120.907 115.700 -0.037 0.000 2.585 276 S HA 0.310 4.780 4.470 -0.000 0.000 0.273 276 S C -1.648 172.904 174.600 -0.079 0.000 1.339 276 S CA -0.829 57.364 58.200 -0.011 0.000 1.028 276 S CB 0.462 63.716 63.200 0.091 0.000 0.906 276 S HN 0.621 nan 8.310 nan 0.000 0.528 277 P HA -0.024 nan 4.420 nan 0.000 0.218 277 P C 1.631 178.888 177.300 -0.071 0.000 1.148 277 P CA 1.649 64.719 63.100 -0.049 0.000 0.822 277 P CB -0.616 31.080 31.700 -0.007 0.000 0.784 278 G N 0.709 109.493 108.800 -0.027 0.000 2.433 278 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 278 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 278 G C 1.824 176.409 174.900 -0.525 0.000 1.186 278 G CA 1.260 46.340 45.100 -0.033 0.000 0.779 278 G HN 0.362 nan 8.290 nan 0.000 0.543 279 A N 1.143 123.404 122.820 -0.933 0.000 1.855 279 A HA 0.288 4.608 4.320 -0.000 0.000 0.215 279 A C 2.843 180.042 177.584 -0.641 0.000 1.191 279 A CA 2.409 53.699 52.037 -1.244 0.000 0.613 279 A CB -0.929 17.522 19.000 -0.916 0.000 0.829 279 A HN 0.844 nan 8.150 nan 0.000 0.442 280 A N -0.513 122.075 122.820 -0.387 0.000 1.902 280 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 280 A C 2.413 179.894 177.584 -0.172 0.000 1.181 280 A CA 1.976 53.869 52.037 -0.239 0.000 0.623 280 A CB -1.409 17.483 19.000 -0.181 0.000 0.818 280 A HN 0.758 nan 8.150 nan 0.000 0.443 281 G N -0.433 108.270 108.800 -0.160 0.000 2.422 281 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.218 281 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.218 281 G C 1.484 176.335 174.900 -0.081 0.000 1.146 281 G CA 1.233 46.280 45.100 -0.089 0.000 0.769 281 G HN 0.452 nan 8.290 nan 0.000 0.547 282 L N 0.668 121.803 121.223 -0.147 0.000 2.044 282 L HA 0.197 4.537 4.340 -0.000 0.000 0.205 282 L C 2.713 179.514 176.870 -0.116 0.000 1.075 282 L CA 1.120 55.899 54.840 -0.101 0.000 0.747 282 L CB -0.440 41.548 42.059 -0.119 0.000 0.903 282 L HN 0.234 nan 8.230 nan 0.000 0.435 283 I N -0.316 120.128 120.570 -0.209 0.000 2.151 283 I HA -0.393 3.777 4.170 -0.000 0.000 0.243 283 I C 2.566 178.643 176.117 -0.067 0.000 1.080 283 I CA 1.740 62.942 61.300 -0.164 0.000 1.339 283 I CB -0.449 37.455 38.000 -0.161 0.000 1.039 283 I HN 0.313 nan 8.210 nan 0.000 0.409 284 K N 0.698 121.092 120.400 -0.010 0.000 2.152 284 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 284 K C 2.235 178.868 176.600 0.055 0.000 1.048 284 K CA 1.346 57.674 56.287 0.068 0.000 0.933 284 K CB 0.016 32.535 32.500 0.032 0.000 0.721 284 K HN 0.268 nan 8.250 nan 0.000 0.447 285 R N -0.524 119.992 120.500 0.027 0.000 2.200 285 R HA 0.074 4.414 4.340 -0.000 0.000 0.208 285 R C 2.156 178.490 176.300 0.056 0.000 1.033 285 R CA 0.755 56.883 56.100 0.047 0.000 1.000 285 R CB 0.053 30.379 30.300 0.043 0.000 0.906 285 R HN 0.223 nan 8.270 nan 0.000 0.462 286 M N 0.142 119.755 119.600 0.021 0.000 2.334 286 M HA -0.014 4.466 4.480 -0.000 0.000 0.266 286 M C 0.873 177.144 176.300 -0.048 0.000 1.082 286 M CA 1.107 56.419 55.300 0.020 0.000 1.141 286 M CB 0.287 32.891 32.600 0.005 0.000 1.380 286 M HN 0.012 nan 8.290 nan 0.000 0.440 287 L N 1.390 122.514 121.223 -0.166 0.000 2.934 287 L HA 0.338 4.678 4.340 -0.000 0.000 0.233 287 L C -0.445 176.482 176.870 0.095 0.000 1.358 287 L CA -0.315 54.277 54.840 -0.414 0.000 1.233 287 L CB -0.606 41.066 42.059 -0.646 0.000 1.594 287 L HN 0.201 nan 8.230 nan 0.000 0.439 288 I N -0.588 120.158 120.570 0.293 0.000 2.336 288 I HA 0.102 4.271 4.170 -0.000 0.000 0.292 288 I C 1.382 177.768 176.117 0.447 0.000 0.991 288 I CA -0.346 61.153 61.300 0.332 0.000 1.227 288 I CB 2.305 40.423 38.000 0.195 0.000 1.366 288 I HN -0.040 nan 8.210 nan 0.000 0.466 289 V N 4.636 124.758 119.914 0.346 0.000 2.295 289 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 289 V C 1.080 177.205 176.094 0.051 0.000 1.049 289 V CA 1.469 63.867 62.300 0.162 0.000 1.024 289 V CB -0.628 31.252 31.823 0.095 0.000 0.648 289 V HN 0.837 nan 8.190 nan 0.000 0.447 290 N N 0.682 119.426 118.700 0.073 0.000 2.442 290 N HA 0.093 4.833 4.740 -0.000 0.000 0.265 290 N C -1.756 173.789 175.510 0.058 0.000 1.138 290 N CA -1.610 51.464 53.050 0.040 0.000 0.956 290 N CB 1.467 39.977 38.487 0.039 0.000 1.067 290 N HN 0.029 nan 8.380 nan 0.000 0.474 291 P HA -0.083 nan 4.420 nan 0.000 0.222 291 P C 1.072 178.397 177.300 0.042 0.000 1.147 291 P CA 0.598 63.723 63.100 0.041 0.000 0.790 291 P CB 0.295 31.999 31.700 0.007 0.000 0.780 292 L N -0.630 120.611 121.223 0.030 0.000 2.156 292 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 292 L C 1.611 178.504 176.870 0.038 0.000 1.095 292 L CA 1.683 56.539 54.840 0.027 0.000 0.770 292 L CB -1.075 40.995 42.059 0.018 0.000 0.914 292 L HN -0.022 nan 8.230 nan 0.000 0.439 293 N N -0.922 117.809 118.700 0.051 0.000 2.280 293 N HA 0.038 4.777 4.740 -0.000 0.000 0.192 293 N C 0.551 176.106 175.510 0.075 0.000 1.109 293 N CA 0.107 53.192 53.050 0.058 0.000 0.855 293 N CB 0.151 38.673 38.487 0.059 0.000 0.974 293 N HN 0.205 nan 8.380 nan 0.000 0.482 294 R N 1.353 121.907 120.500 0.089 0.000 2.298 294 R HA 0.202 4.542 4.340 -0.000 0.000 0.310 294 R C 0.261 176.613 176.300 0.086 0.000 1.068 294 R CA -0.400 55.767 56.100 0.112 0.000 0.957 294 R CB 0.569 30.961 30.300 0.154 0.000 1.003 294 R HN 0.088 nan 8.270 nan 0.000 0.454 295 I N 3.753 124.372 120.570 0.082 0.000 2.919 295 I HA -0.152 4.018 4.170 -0.000 0.000 0.303 295 I C 0.314 176.468 176.117 0.062 0.000 1.221 295 I CA 0.751 62.091 61.300 0.067 0.000 1.444 295 I CB 0.607 38.647 38.000 0.066 0.000 1.331 295 I HN 0.810 nan 8.210 nan 0.000 0.572 296 S N 6.305 122.031 115.700 0.043 0.000 2.669 296 S HA 0.305 4.775 4.470 -0.000 0.000 0.270 296 S C 1.058 175.656 174.600 -0.004 0.000 1.225 296 S CA -0.712 57.501 58.200 0.022 0.000 0.991 296 S CB 1.499 64.709 63.200 0.016 0.000 0.987 296 S HN 0.638 nan 8.310 nan 0.000 0.552 297 I N 0.648 121.188 120.570 -0.050 0.000 2.179 297 I HA -0.183 3.986 4.170 -0.000 0.000 0.242 297 I C 2.495 178.546 176.117 -0.110 0.000 1.088 297 I CA 1.654 62.886 61.300 -0.114 0.000 1.357 297 I CB -0.529 37.382 38.000 -0.150 0.000 1.051 297 I HN 0.804 nan 8.210 nan 0.000 0.409 298 H N -0.181 118.860 119.070 -0.048 0.000 2.421 298 H HA -0.156 4.400 4.556 -0.000 0.000 0.298 298 H C 2.064 177.352 175.328 -0.067 0.000 1.087 298 H CA 1.127 57.140 56.048 -0.059 0.000 1.330 298 H CB 0.100 29.846 29.762 -0.027 0.000 1.388 298 H HN 0.401 nan 8.280 nan 0.000 0.526 299 E N 0.439 120.682 120.200 0.071 0.000 2.152 299 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 299 E C 2.003 178.594 176.600 -0.015 0.000 0.983 299 E CA 0.622 57.041 56.400 0.032 0.000 0.818 299 E CB 0.123 29.848 29.700 0.042 0.000 0.758 299 E HN 0.473 nan 8.360 nan 0.000 0.467 300 I N 0.846 121.373 120.570 -0.071 0.000 2.179 300 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 300 I C 2.354 178.201 176.117 -0.451 0.000 1.088 300 I CA 1.170 62.374 61.300 -0.161 0.000 1.357 300 I CB -0.180 37.716 38.000 -0.173 0.000 1.051 300 I HN 0.157 nan 8.210 nan 0.000 0.409 301 M N -0.427 118.861 119.600 -0.519 0.000 2.460 301 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 301 M C 1.893 178.134 176.300 -0.099 0.000 1.071 301 M CA 1.468 56.436 55.300 -0.553 0.000 1.096 301 M CB -0.395 32.058 32.600 -0.246 0.000 1.408 301 M HN 0.309 nan 8.290 nan 0.000 0.463 302 Q N -0.018 119.760 119.800 -0.037 0.000 2.424 302 Q HA 0.014 4.354 4.340 -0.000 0.000 0.204 302 Q C 0.558 176.618 176.000 0.099 0.000 0.933 302 Q CA 0.122 55.952 55.803 0.046 0.000 0.929 302 Q CB 0.167 28.927 28.738 0.036 0.000 1.037 302 Q HN 0.398 nan 8.270 nan 0.000 0.511 303 D N 0.790 121.265 120.400 0.126 0.000 2.424 303 D HA -0.078 4.562 4.640 -0.000 0.000 0.244 303 D C 0.049 176.510 176.300 0.269 0.000 1.134 303 D CA 0.022 54.144 54.000 0.203 0.000 0.881 303 D CB 1.019 41.968 40.800 0.247 0.000 1.191 303 D HN 0.032 nan 8.370 nan 0.000 0.445 304 D N 3.196 123.726 120.400 0.218 0.000 2.104 304 D HA -0.185 4.454 4.640 -0.000 0.000 0.194 304 D C 1.562 177.992 176.300 0.217 0.000 0.994 304 D CA 0.918 55.028 54.000 0.183 0.000 0.830 304 D CB -0.315 40.570 40.800 0.142 0.000 0.959 304 D HN 0.662 nan 8.370 nan 0.000 0.452 305 W N 0.831 122.200 121.300 0.115 0.000 2.338 305 W HA -0.234 4.426 4.660 -0.000 0.000 0.304 305 W C 2.162 178.767 176.519 0.142 0.000 1.212 305 W CA 1.189 58.596 57.345 0.102 0.000 1.264 305 W CB -0.585 28.926 29.460 0.085 0.000 1.142 305 W HN -0.069 nan 8.180 nan 0.000 0.512 306 F N 1.459 121.565 119.950 0.260 0.000 2.146 306 F HA -0.085 4.441 4.527 -0.000 0.000 0.298 306 F C 2.155 177.926 175.800 -0.048 0.000 1.096 306 F CA 2.104 60.194 58.000 0.150 0.000 1.275 306 F CB -0.425 38.764 39.000 0.315 0.000 1.008 306 F HN -0.281 nan 8.300 nan 0.000 0.480 307 K N 0.211 120.717 120.400 0.177 0.000 2.362 307 K HA 0.007 4.327 4.320 -0.000 0.000 0.200 307 K C 0.330 176.866 176.600 -0.107 0.000 1.046 307 K CA 0.241 56.568 56.287 0.067 0.000 0.952 307 K CB -0.200 32.377 32.500 0.128 0.000 0.753 307 K HN 0.019 nan 8.250 nan 0.000 0.466 308 V N 3.570 123.369 119.914 -0.191 0.000 2.509 308 V HA -0.116 4.004 4.120 -0.000 0.000 0.297 308 V C 0.114 176.053 176.094 -0.258 0.000 1.014 308 V CA 0.693 62.858 62.300 -0.224 0.000 1.127 308 V CB 0.029 31.675 31.823 -0.295 0.000 0.925 308 V HN 0.519 nan 8.190 nan 0.000 0.480 309 D N 1.417 121.712 120.400 -0.175 0.000 2.882 309 D HA -0.197 4.442 4.640 -0.000 0.000 0.229 309 D C -0.002 176.194 176.300 -0.174 0.000 1.167 309 D CA 0.669 54.575 54.000 -0.155 0.000 0.759 309 D CB -0.680 40.024 40.800 -0.160 0.000 1.088 309 D HN 0.453 nan 8.370 nan 0.000 0.425 310 L N 1.078 122.190 121.223 -0.186 0.000 2.562 310 L HA 0.242 4.582 4.340 -0.000 0.000 0.271 310 L C -1.945 174.849 176.870 -0.127 0.000 1.167 310 L CA -0.768 53.953 54.840 -0.199 0.000 0.917 310 L CB 0.194 42.161 42.059 -0.154 0.000 1.187 310 L HN -0.233 nan 8.230 nan 0.000 0.482 311 P HA 0.153 nan 4.420 nan 0.000 0.271 311 P C -0.043 177.188 177.300 -0.115 0.000 1.216 311 P CA -0.218 62.839 63.100 -0.071 0.000 0.771 311 P CB 0.701 32.402 31.700 0.001 0.000 0.864 312 E N 1.689 121.884 120.200 -0.009 0.000 2.153 312 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 312 E C 1.565 178.167 176.600 0.004 0.000 0.988 312 E CA 1.328 57.730 56.400 0.002 0.000 0.811 312 E CB -1.032 28.690 29.700 0.037 0.000 0.746 312 E HN 0.677 nan 8.360 nan 0.000 0.466 313 Y N 0.149 120.448 120.300 -0.002 0.000 2.403 313 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 313 Y C 1.545 177.444 175.900 -0.001 0.000 1.143 313 Y CA 0.808 58.900 58.100 -0.015 0.000 1.257 313 Y CB -0.389 38.047 38.460 -0.040 0.000 0.984 313 Y HN -0.026 nan 8.280 nan 0.000 0.550 314 L N 0.357 121.216 121.223 -0.607 0.000 2.554 314 L HA 0.103 4.443 4.340 -0.000 0.000 0.226 314 L C 0.969 177.802 176.870 -0.061 0.000 1.137 314 L CA -0.069 54.523 54.840 -0.414 0.000 0.863 314 L CB -0.130 41.643 42.059 -0.477 0.000 0.985 314 L HN 0.235 nan 8.230 nan 0.000 0.451 315 L N 0.000 121.204 121.223 -0.031 0.000 2.949 315 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 315 L CA 0.000 54.865 54.840 0.041 0.000 0.813 315 L CB 0.000 42.077 42.059 0.030 0.000 0.961 315 L HN 0.000 nan 8.230 nan 0.000 0.502