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 1lj7_1_F DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 2 T N 0.886 115.447 114.554 0.013 0.000 2.912 2 T HA 0.471 4.821 4.350 0.000 0.000 0.288 2 T C -0.810 173.860 174.700 -0.050 0.000 1.030 2 T CA -0.524 61.576 62.100 -0.001 0.000 1.020 2 T CB 1.665 70.567 68.868 0.058 0.000 1.056 2 T HN 0.348 nan 8.240 nan 0.000 0.480 3 D N 2.206 122.567 120.400 -0.066 0.000 2.456 3 D HA 0.198 4.838 4.640 0.000 0.000 0.219 3 D C 0.614 176.812 176.300 -0.170 0.000 1.126 3 D CA -0.575 53.369 54.000 -0.093 0.000 0.890 3 D CB 0.540 41.314 40.800 -0.044 0.000 1.025 3 D HN 0.210 nan 8.370 nan 0.000 0.511 4 M N 1.218 120.592 119.600 -0.378 0.000 2.682 4 M HA 0.039 4.519 4.480 0.000 0.000 0.235 4 M C 0.618 176.805 176.300 -0.188 0.000 1.114 4 M CA 0.119 55.083 55.300 -0.560 0.000 1.053 4 M CB -1.133 30.566 32.600 -1.501 0.000 1.599 4 M HN 0.155 nan 8.290 nan 0.000 0.520 5 S N 1.099 116.789 115.700 -0.016 0.000 2.626 5 S HA -0.004 4.466 4.470 0.000 0.000 0.303 5 S C 1.113 175.778 174.600 0.108 0.000 1.256 5 S CA 0.454 58.749 58.200 0.158 0.000 1.069 5 S CB 0.077 63.328 63.200 0.086 0.000 0.807 5 S HN 0.497 nan 8.310 nan 0.000 0.500 6 R N 0.491 121.082 120.500 0.151 0.000 3.936 6 R HA -0.141 4.199 4.340 0.000 0.000 0.366 6 R C -0.697 175.593 176.300 -0.018 0.000 1.158 6 R CA 1.499 57.619 56.100 0.034 0.000 0.969 6 R CB -1.398 28.897 30.300 -0.008 0.000 1.504 6 R HN 0.649 nan 8.270 nan 0.000 0.538 7 K N -0.956 119.477 120.400 0.055 0.000 2.433 7 K HA 0.876 5.196 4.320 0.000 0.000 0.252 7 K C -1.014 175.609 176.600 0.039 0.000 1.015 7 K CA -0.531 55.734 56.287 -0.037 0.000 0.860 7 K CB 2.412 34.847 32.500 -0.108 0.000 1.359 7 K HN 0.065 nan 8.250 nan 0.000 0.452 8 A N 0.936 123.704 122.820 -0.088 0.000 2.574 8 A HA 0.640 4.960 4.320 0.000 0.000 0.297 8 A C -1.634 175.888 177.584 -0.104 0.000 1.062 8 A CA -0.783 51.246 52.037 -0.013 0.000 0.686 8 A CB 0.584 19.569 19.000 -0.025 0.000 1.285 8 A HN 0.469 nan 8.150 nan 0.000 0.403 9 F N 0.728 120.779 119.950 0.169 0.000 2.443 9 F HA 0.477 5.004 4.527 0.000 0.000 0.353 9 F C 0.698 176.409 175.800 -0.149 0.000 1.101 9 F CA -0.077 57.880 58.000 -0.071 0.000 1.226 9 F CB 1.676 40.617 39.000 -0.099 0.000 1.140 9 F HN 0.407 nan 8.300 nan 0.000 0.557 10 V N 5.233 125.086 119.914 -0.101 0.000 2.531 10 V HA 0.545 4.665 4.120 0.000 0.000 0.301 10 V C -1.387 174.566 176.094 -0.234 0.000 1.034 10 V CA -0.794 61.472 62.300 -0.056 0.000 0.865 10 V CB 1.140 33.013 31.823 0.083 0.000 0.995 10 V HN 0.516 nan 8.190 nan 0.000 0.424 11 F N 7.969 128.019 119.950 0.166 0.000 2.300 11 F HA 0.511 5.038 4.527 0.000 0.000 0.364 11 F C -1.547 174.313 175.800 0.101 0.000 1.090 11 F CA -2.159 55.906 58.000 0.109 0.000 1.200 11 F CB 1.208 40.240 39.000 0.054 0.000 1.493 11 F HN 0.389 nan 8.300 nan 0.000 0.518 12 P HA -0.167 nan 4.420 nan 0.000 0.214 12 P C -0.300 177.083 177.300 0.139 0.000 1.163 12 P CA 1.682 64.891 63.100 0.180 0.000 0.889 12 P CB 0.163 31.995 31.700 0.221 0.000 0.790 13 K N -1.130 119.360 120.400 0.149 0.000 2.443 13 K HA 0.403 4.723 4.320 0.000 0.000 0.251 13 K C -0.639 176.021 176.600 0.100 0.000 0.972 13 K CA -1.003 55.348 56.287 0.106 0.000 0.833 13 K CB 1.592 34.147 32.500 0.092 0.000 1.317 13 K HN -0.256 nan 8.250 nan 0.000 0.441 14 E N 1.371 121.614 120.200 0.072 0.000 2.493 14 E HA -0.020 4.330 4.350 0.000 0.000 0.255 14 E C -0.726 175.914 176.600 0.067 0.000 0.999 14 E CA 0.314 56.750 56.400 0.059 0.000 0.934 14 E CB 0.491 30.223 29.700 0.053 0.000 0.940 14 E HN 0.631 nan 8.360 nan 0.000 0.473 15 S N 2.581 118.319 115.700 0.063 0.000 2.732 15 S HA 0.357 4.827 4.470 0.000 0.000 0.293 15 S C -0.202 174.450 174.600 0.088 0.000 1.159 15 S CA -0.845 57.402 58.200 0.079 0.000 0.847 15 S CB 1.787 65.041 63.200 0.090 0.000 1.169 15 S HN 0.453 nan 8.310 nan 0.000 0.501 16 D N -0.802 119.680 120.400 0.137 0.000 2.520 16 D HA 0.240 4.880 4.640 0.000 0.000 0.223 16 D C 1.088 177.609 176.300 0.369 0.000 1.186 16 D CA 0.869 55.011 54.000 0.238 0.000 0.821 16 D CB 0.742 41.662 40.800 0.200 0.000 1.072 16 D HN 0.707 nan 8.370 nan 0.000 0.518 17 T N -3.814 110.900 114.554 0.266 0.000 3.009 17 T HA 0.253 4.603 4.350 0.000 0.000 0.267 17 T C 0.527 175.390 174.700 0.271 0.000 0.942 17 T CA -0.292 62.005 62.100 0.329 0.000 0.883 17 T CB 0.186 69.170 68.868 0.193 0.000 1.192 17 T HN -0.161 nan 8.240 nan 0.000 0.524 18 S N 2.491 118.289 115.700 0.163 0.000 2.537 18 S HA 0.685 5.155 4.470 0.000 0.000 0.275 18 S C -0.854 173.852 174.600 0.176 0.000 1.272 18 S CA -0.663 57.596 58.200 0.098 0.000 1.050 18 S CB 0.080 63.360 63.200 0.134 0.000 0.961 18 S HN 0.712 nan 8.310 nan 0.000 0.496 19 Y N -1.262 119.090 120.300 0.086 0.000 2.765 19 Y HA 0.623 5.173 4.550 0.000 0.000 0.350 19 Y C -1.967 173.964 175.900 0.052 0.000 1.196 19 Y CA -1.458 56.667 58.100 0.041 0.000 1.119 19 Y CB 0.300 38.690 38.460 -0.117 0.000 1.368 19 Y HN 0.324 nan 8.280 nan 0.000 0.463 20 V N 1.952 121.993 119.914 0.213 0.000 2.604 20 V HA 0.704 4.824 4.120 0.000 0.000 0.305 20 V C -0.610 175.587 176.094 0.173 0.000 1.043 20 V CA -0.432 61.855 62.300 -0.023 0.000 0.888 20 V CB 1.729 33.312 31.823 -0.401 0.000 0.995 20 V HN 0.850 nan 8.190 nan 0.000 0.429 21 S N 4.834 120.629 115.700 0.158 0.000 2.530 21 S HA 0.701 5.171 4.470 0.000 0.000 0.322 21 S C -1.013 173.678 174.600 0.152 0.000 1.085 21 S CA -0.533 57.770 58.200 0.171 0.000 1.096 21 S CB 0.570 63.892 63.200 0.203 0.000 0.988 21 S HN 0.419 nan 8.310 nan 0.000 0.466 22 L N 4.527 125.837 121.223 0.144 0.000 2.325 22 L HA 0.558 4.898 4.340 0.000 0.000 0.279 22 L C 0.200 177.146 176.870 0.127 0.000 1.054 22 L CA 0.043 54.998 54.840 0.190 0.000 0.804 22 L CB 1.113 43.325 42.059 0.254 0.000 1.200 22 L HN 0.660 nan 8.230 nan 0.000 0.436 23 K N 2.128 122.606 120.400 0.130 0.000 2.367 23 K HA 0.707 5.027 4.320 0.000 0.000 0.263 23 K C -0.697 175.965 176.600 0.103 0.000 1.000 23 K CA -0.361 55.979 56.287 0.088 0.000 0.891 23 K CB 1.520 34.058 32.500 0.065 0.000 1.117 23 K HN 0.720 nan 8.250 nan 0.000 0.443 24 A N 4.058 126.938 122.820 0.100 0.000 2.274 24 A HA 0.390 4.710 4.320 0.000 0.000 0.309 24 A C -2.018 175.627 177.584 0.102 0.000 1.226 24 A CA -1.428 50.682 52.037 0.121 0.000 0.853 24 A CB 0.125 19.224 19.000 0.164 0.000 1.146 24 A HN 0.530 nan 8.150 nan 0.000 0.518 25 P HA 0.145 nan 4.420 nan 0.000 0.225 25 P C -0.596 176.763 177.300 0.098 0.000 1.768 25 P CA -0.182 62.969 63.100 0.085 0.000 0.943 25 P CB -0.247 31.499 31.700 0.076 0.000 1.936 26 L N 2.085 123.374 121.223 0.109 0.000 2.397 26 L HA 0.219 4.559 4.340 0.000 0.000 0.271 26 L C 1.587 178.520 176.870 0.104 0.000 1.148 26 L CA 0.942 55.858 54.840 0.125 0.000 0.825 26 L CB 0.797 42.948 42.059 0.155 0.000 1.117 26 L HN 0.225 nan 8.230 nan 0.000 0.456 27 T N -1.114 113.504 114.554 0.106 0.000 3.051 27 T HA 0.279 4.629 4.350 0.000 0.000 0.254 27 T C 0.541 175.297 174.700 0.093 0.000 0.916 27 T CA -0.313 61.840 62.100 0.088 0.000 0.894 27 T CB 0.357 69.271 68.868 0.077 0.000 1.251 27 T HN 0.314 nan 8.240 nan 0.000 0.517 28 K N 2.764 123.231 120.400 0.112 0.000 2.259 28 K HA 0.539 4.859 4.320 0.000 0.000 0.252 28 K C -2.960 173.726 176.600 0.143 0.000 0.936 28 K CA -2.294 54.062 56.287 0.116 0.000 0.810 28 K CB 1.991 34.560 32.500 0.116 0.000 1.143 28 K HN 0.164 nan 8.250 nan 0.000 0.427 29 P HA 0.098 nan 4.420 nan 0.000 0.271 29 P C -0.456 176.971 177.300 0.211 0.000 1.216 29 P CA -0.617 62.585 63.100 0.170 0.000 0.776 29 P CB 0.472 32.260 31.700 0.146 0.000 0.881 30 L N 4.038 125.412 121.223 0.252 0.000 2.367 30 L HA 0.138 4.478 4.340 0.000 0.000 0.275 30 L C 1.542 178.678 176.870 0.444 0.000 1.129 30 L CA 0.760 55.797 54.840 0.328 0.000 0.839 30 L CB -0.047 42.199 42.059 0.310 0.000 1.133 30 L HN 0.337 nan 8.230 nan 0.000 0.453 31 K N 2.299 122.930 120.400 0.386 0.000 2.374 31 K HA 0.599 4.919 4.320 0.000 0.000 0.202 31 K C -0.336 176.334 176.600 0.117 0.000 1.040 31 K CA 0.106 56.573 56.287 0.301 0.000 1.085 31 K CB 0.948 33.547 32.500 0.165 0.000 0.873 31 K HN 0.619 nan 8.250 nan 0.000 0.539 32 A N 0.794 123.814 122.820 0.334 0.000 2.571 32 A HA 0.593 4.913 4.320 0.000 0.000 0.296 32 A C -1.638 176.251 177.584 0.508 0.000 1.005 32 A CA -1.012 51.145 52.037 0.201 0.000 0.682 32 A CB 0.467 19.472 19.000 0.008 0.000 1.292 32 A HN 0.148 nan 8.150 nan 0.000 0.420 33 F N -1.454 118.667 119.950 0.285 0.000 2.807 33 F HA 0.879 5.406 4.527 0.000 0.000 0.316 33 F C -0.826 175.044 175.800 0.117 0.000 1.162 33 F CA -0.458 57.672 58.000 0.217 0.000 0.910 33 F CB 1.330 40.481 39.000 0.251 0.000 1.314 33 F HN 0.670 nan 8.300 nan 0.000 0.454 34 T N 1.970 116.678 114.554 0.257 0.000 3.071 34 T HA 0.581 4.931 4.350 0.000 0.000 0.311 34 T C -1.812 173.037 174.700 0.249 0.000 1.042 34 T CA -0.708 61.405 62.100 0.022 0.000 1.028 34 T CB 1.399 70.073 68.868 -0.323 0.000 1.068 34 T HN 1.081 nan 8.240 nan 0.000 0.451 35 V N 2.629 122.609 119.914 0.110 0.000 2.588 35 V HA 0.800 4.920 4.120 0.000 0.000 0.304 35 V C -1.062 174.929 176.094 -0.173 0.000 1.042 35 V CA -0.343 61.955 62.300 -0.003 0.000 0.877 35 V CB 0.939 32.623 31.823 -0.232 0.000 0.996 35 V HN 1.152 nan 8.190 nan 0.000 0.425 36 c N 6.631 125.148 118.600 -0.138 0.000 2.634 36 c HA 0.974 5.544 4.570 0.000 0.000 0.313 36 c C -0.505 173.391 174.090 -0.324 0.000 1.198 36 c CA -0.744 55.404 56.329 -0.302 0.000 1.605 36 c CB 0.883 43.283 42.510 -0.184 0.000 2.196 36 c HN 1.159 nan 8.230 nan 0.000 0.486 37 L N 0.074 121.005 121.223 -0.487 0.000 2.940 37 L HA 0.646 4.986 4.340 0.000 0.000 0.270 37 L C -1.233 175.376 176.870 -0.434 0.000 1.030 37 L CA -0.526 54.109 54.840 -0.341 0.000 0.928 37 L CB 1.199 43.150 42.059 -0.181 0.000 1.506 37 L HN 0.703 nan 8.230 nan 0.000 0.405 38 H N 0.355 119.217 119.070 -0.347 0.000 2.495 38 H HA 0.843 5.399 4.556 0.000 0.000 0.348 38 H C -1.549 173.466 175.328 -0.522 0.000 1.113 38 H CA -0.102 55.542 56.048 -0.673 0.000 1.195 38 H CB 1.862 30.869 29.762 -1.259 0.000 1.521 38 H HN 0.712 nan 8.280 nan 0.000 0.509 39 F N 2.472 122.173 119.950 -0.415 0.000 2.615 39 F HA 0.438 4.965 4.527 0.000 0.000 0.312 39 F C -2.522 173.300 175.800 0.035 0.000 1.119 39 F CA -1.115 56.816 58.000 -0.115 0.000 0.979 39 F CB 1.082 40.075 39.000 -0.011 0.000 1.266 39 F HN 0.403 nan 8.300 nan 0.000 0.444 40 Y N 2.883 123.267 120.300 0.140 0.000 2.346 40 Y HA 0.711 5.261 4.550 0.000 0.000 0.332 40 Y C -1.073 174.919 175.900 0.153 0.000 0.985 40 Y CA -0.972 57.176 58.100 0.080 0.000 1.112 40 Y CB 1.623 40.229 38.460 0.244 0.000 1.170 40 Y HN 1.100 nan 8.280 nan 0.000 0.447 41 T N 3.278 117.843 114.554 0.018 0.000 2.792 41 T HA 0.334 4.684 4.350 0.000 0.000 0.303 41 T C -0.329 174.265 174.700 -0.176 0.000 1.310 41 T CA -0.415 61.573 62.100 -0.187 0.000 1.007 41 T CB 1.853 70.575 68.868 -0.243 0.000 1.335 41 T HN 0.754 nan 8.240 nan 0.000 0.504 42 E N 0.784 120.885 120.200 -0.165 0.000 2.498 42 E HA 0.201 4.551 4.350 0.000 0.000 0.203 42 E C 1.284 177.884 176.600 -0.001 0.000 1.013 42 E CA -0.046 56.311 56.400 -0.072 0.000 0.927 42 E CB 0.213 29.869 29.700 -0.074 0.000 1.012 42 E HN 0.384 nan 8.360 nan 0.000 0.482 43 L N 0.514 121.733 121.223 -0.006 0.000 2.017 43 L HA -0.158 4.182 4.340 0.000 0.000 0.208 43 L C 2.033 179.068 176.870 0.275 0.000 1.073 43 L CA 1.448 56.371 54.840 0.138 0.000 0.745 43 L CB -1.132 41.031 42.059 0.174 0.000 0.894 43 L HN 0.072 nan 8.230 nan 0.000 0.432 44 S N 0.061 115.942 115.700 0.301 0.000 2.615 44 S HA -0.373 4.097 4.470 0.000 0.000 0.330 44 S C 1.930 176.790 174.600 0.434 0.000 1.300 44 S CA 2.422 60.742 58.200 0.200 0.000 1.166 44 S CB -0.994 62.108 63.200 -0.162 0.000 1.246 44 S HN 0.693 nan 8.310 nan 0.000 0.442 45 S N 0.301 116.150 115.700 0.248 0.000 2.489 45 S HA -0.032 4.438 4.470 0.000 0.000 0.228 45 S C 1.891 176.596 174.600 0.175 0.000 0.995 45 S CA 1.314 59.639 58.200 0.209 0.000 0.934 45 S CB -0.509 62.772 63.200 0.136 0.000 0.771 45 S HN 0.859 nan 8.310 nan 0.000 0.522 46 T N 0.889 115.550 114.554 0.178 0.000 3.053 46 T HA 0.224 4.574 4.350 0.000 0.000 0.236 46 T C 0.826 175.612 174.700 0.144 0.000 0.996 46 T CA -0.119 62.062 62.100 0.137 0.000 1.185 46 T CB -0.122 68.813 68.868 0.111 0.000 0.892 46 T HN 0.623 nan 8.240 nan 0.000 0.432 47 R N 0.101 120.714 120.500 0.188 0.000 3.045 47 R HA 0.765 5.105 4.340 0.000 0.000 0.245 47 R C 0.083 176.502 176.300 0.198 0.000 1.333 47 R CA -0.902 55.297 56.100 0.164 0.000 1.036 47 R CB 0.691 31.076 30.300 0.142 0.000 1.340 47 R HN 0.284 nan 8.270 nan 0.000 0.488 48 G N -0.678 108.188 108.800 0.111 0.000 2.491 48 G HA2 0.630 4.590 3.960 0.000 0.000 0.327 48 G HA3 0.630 4.590 3.960 0.000 0.000 0.327 48 G C -1.498 173.316 174.900 -0.143 0.000 1.189 48 G CA -0.702 44.355 45.100 -0.071 0.000 0.956 48 G HN 0.643 nan 8.290 nan 0.000 0.491 49 Y N -2.204 117.791 120.300 -0.508 0.000 2.677 49 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 49 Y C -0.386 174.934 175.900 -0.965 0.000 1.196 49 Y CA -1.660 56.117 58.100 -0.538 0.000 1.059 49 Y CB 1.067 39.373 38.460 -0.258 0.000 1.315 49 Y HN 0.650 nan 8.280 nan 0.000 0.455 50 S N 0.954 116.521 115.700 -0.222 0.000 2.480 50 S HA 0.583 5.053 4.470 0.000 0.000 0.286 50 S C 0.043 174.636 174.600 -0.011 0.000 1.180 50 S CA -0.560 57.594 58.200 -0.077 0.000 1.075 50 S CB 0.206 63.459 63.200 0.089 0.000 0.996 50 S HN 0.725 nan 8.310 nan 0.000 0.487 51 I N 2.911 123.509 120.570 0.046 0.000 2.681 51 I HA 0.323 4.493 4.170 0.000 0.000 0.247 51 I C -0.046 176.181 176.117 0.183 0.000 1.091 51 I CA 0.285 61.593 61.300 0.014 0.000 1.442 51 I CB 0.149 38.106 38.000 -0.072 0.000 1.219 51 I HN 0.586 nan 8.210 nan 0.000 0.451 52 F N 1.038 121.037 119.950 0.082 0.000 2.536 52 F HA 0.497 5.024 4.527 0.000 0.000 0.322 52 F C -0.295 175.590 175.800 0.141 0.000 1.144 52 F CA -0.778 57.293 58.000 0.118 0.000 0.924 52 F CB 1.663 40.753 39.000 0.151 0.000 1.181 52 F HN -0.293 nan 8.300 nan 0.000 0.438 53 S N 6.197 121.665 115.700 -0.386 0.000 2.498 53 S HA 0.492 4.962 4.470 0.000 0.000 0.317 53 S C -1.953 172.394 174.600 -0.422 0.000 1.090 53 S CA -0.316 57.721 58.200 -0.272 0.000 1.089 53 S CB 0.568 63.682 63.200 -0.142 0.000 0.997 53 S HN 0.610 nan 8.310 nan 0.000 0.470 54 Y N 4.258 124.331 120.300 -0.379 0.000 2.363 54 Y HA 0.666 5.216 4.550 0.000 0.000 0.325 54 Y C -0.505 175.312 175.900 -0.139 0.000 0.984 54 Y CA -0.528 57.403 58.100 -0.283 0.000 1.248 54 Y CB 0.981 39.308 38.460 -0.221 0.000 1.116 54 Y HN 0.866 nan 8.280 nan 0.000 0.470 55 A N 3.969 126.730 122.820 -0.099 0.000 2.374 55 A HA 0.865 5.185 4.320 0.000 0.000 0.317 55 A C -0.722 176.883 177.584 0.036 0.000 1.094 55 A CA -0.615 51.433 52.037 0.018 0.000 0.765 55 A CB 1.139 20.158 19.000 0.030 0.000 1.268 55 A HN 0.620 nan 8.150 nan 0.000 0.438 56 T N 0.738 115.329 114.554 0.062 0.000 2.932 56 T HA 0.358 4.708 4.350 0.000 0.000 0.289 56 T C 1.121 175.744 174.700 -0.127 0.000 1.039 56 T CA -0.685 61.404 62.100 -0.019 0.000 1.024 56 T CB 1.799 70.677 68.868 0.015 0.000 1.090 56 T HN 0.654 nan 8.240 nan 0.000 0.496 57 K N 0.769 120.904 120.400 -0.441 0.000 2.034 57 K HA -0.193 4.127 4.320 0.000 0.000 0.214 57 K C 2.478 178.969 176.600 -0.180 0.000 1.051 57 K CA 1.514 57.516 56.287 -0.476 0.000 0.931 57 K CB -0.040 32.117 32.500 -0.572 0.000 0.715 57 K HN 0.495 nan 8.250 nan 0.000 0.446 58 R N 0.402 120.827 120.500 -0.126 0.000 2.148 58 R HA -0.101 4.239 4.340 0.000 0.000 0.223 58 R C 0.053 176.341 176.300 -0.019 0.000 1.088 58 R CA 1.062 57.128 56.100 -0.057 0.000 0.985 58 R CB 0.194 30.470 30.300 -0.040 0.000 0.880 58 R HN 0.086 nan 8.270 nan 0.000 0.451 59 Q N 1.266 121.064 119.800 -0.005 0.000 2.275 59 Q HA 0.096 4.436 4.340 0.000 0.000 0.266 59 Q C -0.636 175.375 176.000 0.017 0.000 1.002 59 Q CA -0.506 55.306 55.803 0.014 0.000 0.761 59 Q CB 2.010 30.774 28.738 0.044 0.000 1.255 59 Q HN 0.281 nan 8.270 nan 0.000 0.446 60 D N 2.232 122.638 120.400 0.010 0.000 2.323 60 D HA -0.066 4.574 4.640 0.000 0.000 0.209 60 D C -0.411 175.890 176.300 0.000 0.000 0.973 60 D CA 0.355 54.368 54.000 0.021 0.000 0.874 60 D CB 0.253 41.064 40.800 0.018 0.000 0.930 60 D HN 0.609 nan 8.370 nan 0.000 0.521 61 N N 0.446 119.129 118.700 -0.028 0.000 2.699 61 N HA 0.048 4.788 4.740 0.000 0.000 0.317 61 N C 0.480 175.929 175.510 -0.102 0.000 1.661 61 N CA -0.189 52.824 53.050 -0.061 0.000 0.979 61 N CB 0.983 39.413 38.487 -0.096 0.000 1.329 61 N HN -0.055 nan 8.380 nan 0.000 0.497 62 E N 1.123 121.295 120.200 -0.046 0.000 2.058 62 E HA -0.086 4.264 4.350 0.000 0.000 0.194 62 E C 0.170 176.603 176.600 -0.279 0.000 0.997 62 E CA 1.161 57.492 56.400 -0.115 0.000 0.801 62 E CB 0.229 29.991 29.700 0.104 0.000 0.746 62 E HN 0.520 nan 8.360 nan 0.000 0.450 63 I N -0.722 119.746 120.570 -0.168 0.000 2.611 63 I HA 0.400 4.570 4.170 0.000 0.000 0.287 63 I C -2.139 173.995 176.117 0.029 0.000 1.184 63 I CA -0.886 60.289 61.300 -0.207 0.000 1.054 63 I CB 1.736 39.478 38.000 -0.431 0.000 1.257 63 I HN 0.001 nan 8.210 nan 0.000 0.435 64 L N 7.808 129.050 121.223 0.032 0.000 2.476 64 L HA 0.685 5.025 4.340 0.000 0.000 0.269 64 L C -1.766 175.301 176.870 0.328 0.000 0.965 64 L CA -0.399 54.551 54.840 0.184 0.000 0.845 64 L CB 1.673 43.781 42.059 0.083 0.000 1.259 64 L HN 0.654 nan 8.230 nan 0.000 0.403 65 I N 5.400 126.265 120.570 0.492 0.000 2.297 65 I HA 0.353 4.523 4.170 0.000 0.000 0.291 65 I C -0.808 175.586 176.117 0.461 0.000 1.033 65 I CA -0.048 61.579 61.300 0.546 0.000 1.253 65 I CB 0.926 39.227 38.000 0.501 0.000 1.396 65 I HN 0.503 nan 8.210 nan 0.000 0.476 66 F N 6.729 126.845 119.950 0.275 0.000 2.611 66 F HA 0.533 5.060 4.527 0.000 0.000 0.324 66 F C -1.375 174.558 175.800 0.221 0.000 1.061 66 F CA -0.725 57.381 58.000 0.177 0.000 0.954 66 F CB 2.418 41.459 39.000 0.069 0.000 1.301 66 F HN 0.401 nan 8.300 nan 0.000 0.482 67 W N 5.178 126.158 121.300 -0.533 0.000 2.391 67 W HA 0.441 5.101 4.660 0.000 0.000 0.312 67 W C -1.370 174.897 176.519 -0.420 0.000 1.003 67 W CA -0.925 56.135 57.345 -0.476 0.000 1.375 67 W CB 1.533 30.437 29.460 -0.926 0.000 1.253 67 W HN 0.616 nan 8.180 nan 0.000 0.416 68 S N 5.337 120.734 115.700 -0.504 0.000 2.430 68 S HA 0.189 4.659 4.470 0.000 0.000 0.289 68 S C 0.190 174.303 174.600 -0.812 0.000 1.143 68 S CA -0.526 57.453 58.200 -0.367 0.000 1.067 68 S CB 1.607 64.709 63.200 -0.163 0.000 0.964 68 S HN 0.494 nan 8.310 nan 0.000 0.485 69 K N 1.877 121.969 120.400 -0.513 0.000 2.580 69 K HA -0.118 4.202 4.320 0.000 0.000 0.278 69 K C -0.006 176.413 176.600 -0.301 0.000 0.960 69 K CA 1.010 57.108 56.287 -0.316 0.000 0.988 69 K CB -0.139 32.338 32.500 -0.038 0.000 0.887 69 K HN 0.863 nan 8.250 nan 0.000 0.509 70 D N 1.028 121.320 120.400 -0.180 0.000 3.059 70 D HA -0.245 4.395 4.640 0.000 0.000 0.222 70 D C 0.673 176.850 176.300 -0.206 0.000 1.185 70 D CA 1.602 55.524 54.000 -0.129 0.000 0.904 70 D CB -0.657 40.099 40.800 -0.072 0.000 1.122 70 D HN 0.577 nan 8.370 nan 0.000 0.410 71 I N -2.616 117.723 120.570 -0.386 0.000 3.746 71 I HA 0.425 4.595 4.170 0.000 0.000 0.262 71 I C 1.526 177.390 176.117 -0.423 0.000 1.153 71 I CA 0.537 61.632 61.300 -0.341 0.000 1.395 71 I CB 0.664 38.480 38.000 -0.306 0.000 1.589 71 I HN 0.194 nan 8.210 nan 0.000 0.441 72 G N -0.217 108.101 108.800 -0.802 0.000 2.347 72 G HA2 0.048 4.008 3.960 0.000 0.000 0.224 72 G HA3 0.048 4.008 3.960 0.000 0.000 0.224 72 G C -1.833 172.656 174.900 -0.685 0.000 1.318 72 G CA -0.793 43.863 45.100 -0.739 0.000 1.016 72 G HN -0.105 nan 8.290 nan 0.000 0.469 73 Y N 0.758 121.073 120.300 0.025 0.000 2.299 73 Y HA 0.645 5.195 4.550 0.000 0.000 0.326 73 Y C 0.911 176.824 175.900 0.022 0.000 1.164 73 Y CA 0.052 58.242 58.100 0.150 0.000 1.234 73 Y CB 2.003 40.567 38.460 0.174 0.000 1.219 73 Y HN 0.554 nan 8.280 nan 0.000 0.497 74 S N 5.093 120.970 115.700 0.294 0.000 2.667 74 S HA 0.395 4.865 4.470 0.000 0.000 0.304 74 S C -1.366 173.415 174.600 0.302 0.000 1.135 74 S CA -0.566 57.741 58.200 0.178 0.000 1.125 74 S CB -0.356 62.908 63.200 0.107 0.000 0.996 74 S HN 0.434 nan 8.310 nan 0.000 0.474 75 F N 5.107 125.117 119.950 0.100 0.000 2.410 75 F HA 0.646 5.173 4.527 0.000 0.000 0.349 75 F C 0.137 175.981 175.800 0.074 0.000 1.117 75 F CA -0.257 57.855 58.000 0.187 0.000 1.104 75 F CB 1.572 40.756 39.000 0.307 0.000 1.122 75 F HN 0.524 nan 8.300 nan 0.000 0.483 76 T N 6.545 120.807 114.554 -0.487 0.000 3.011 76 T HA 0.540 4.890 4.350 0.000 0.000 0.303 76 T C -1.979 172.346 174.700 -0.625 0.000 0.997 76 T CA -0.659 61.145 62.100 -0.494 0.000 1.007 76 T CB 0.872 69.585 68.868 -0.258 0.000 1.017 76 T HN 0.731 nan 8.240 nan 0.000 0.443 77 V N 4.815 124.324 119.914 -0.675 0.000 2.444 77 V HA 0.760 4.880 4.120 0.000 0.000 0.294 77 V C 0.824 176.512 176.094 -0.677 0.000 1.022 77 V CA 0.836 62.722 62.300 -0.690 0.000 0.850 77 V CB 0.495 31.810 31.823 -0.848 0.000 0.992 77 V HN 1.779 nan 8.190 nan 0.000 0.426 78 G N 4.472 112.890 108.800 -0.638 0.000 2.256 78 G HA2 0.094 4.054 3.960 0.000 0.000 0.272 78 G HA3 0.094 4.054 3.960 0.000 0.000 0.272 78 G C 1.402 176.131 174.900 -0.285 0.000 1.076 78 G CA 0.848 45.571 45.100 -0.629 0.000 0.882 78 G HN 2.565 nan 8.290 nan 0.000 0.497 79 G N -1.632 107.034 108.800 -0.224 0.000 2.347 79 G HA2 -0.162 3.798 3.960 0.000 0.000 0.247 79 G HA3 -0.162 3.798 3.960 0.000 0.000 0.247 79 G C 0.765 175.575 174.900 -0.150 0.000 1.037 79 G CA 0.820 45.833 45.100 -0.145 0.000 0.622 79 G HN 1.835 nan 8.290 nan 0.000 0.521 80 S N 1.228 116.824 115.700 -0.174 0.000 2.499 80 S HA 0.498 4.968 4.470 0.000 0.000 0.275 80 S C 0.027 174.516 174.600 -0.185 0.000 1.257 80 S CA -0.145 57.967 58.200 -0.146 0.000 1.050 80 S CB 1.478 64.613 63.200 -0.108 0.000 0.937 80 S HN 0.536 nan 8.310 nan 0.000 0.490 81 E N 3.615 123.721 120.200 -0.157 0.000 2.191 81 E HA 0.567 4.917 4.350 0.000 0.000 0.274 81 E C -1.126 175.384 176.600 -0.150 0.000 0.948 81 E CA -0.547 55.753 56.400 -0.167 0.000 0.802 81 E CB 1.061 30.665 29.700 -0.160 0.000 1.137 81 E HN 0.582 nan 8.360 nan 0.000 0.397 82 I N 3.848 124.324 120.570 -0.158 0.000 2.740 82 I HA 0.339 4.509 4.170 0.000 0.000 0.303 82 I C -1.687 174.261 176.117 -0.282 0.000 1.044 82 I CA -1.125 60.048 61.300 -0.212 0.000 1.064 82 I CB 1.526 39.401 38.000 -0.209 0.000 1.249 82 I HN 0.492 nan 8.210 nan 0.000 0.433 83 L N 6.390 127.388 121.223 -0.376 0.000 2.362 83 L HA 0.459 4.799 4.340 0.000 0.000 0.275 83 L C -1.250 175.335 176.870 -0.476 0.000 0.998 83 L CA -0.055 54.580 54.840 -0.342 0.000 0.820 83 L CB 1.463 43.397 42.059 -0.209 0.000 1.270 83 L HN 0.322 nan 8.230 nan 0.000 0.415 84 F N 2.742 122.602 119.950 -0.149 0.000 2.307 84 F HA 0.358 4.885 4.527 0.000 0.000 0.369 84 F C 0.727 176.486 175.800 -0.068 0.000 1.076 84 F CA -0.899 57.007 58.000 -0.156 0.000 1.149 84 F CB 0.385 39.148 39.000 -0.396 0.000 1.410 84 F HN 0.429 nan 8.300 nan 0.000 0.481 85 E N 1.576 121.818 120.200 0.070 0.000 2.437 85 E HA 0.264 4.614 4.350 0.000 0.000 0.263 85 E C -0.669 175.980 176.600 0.083 0.000 1.030 85 E CA 0.004 56.416 56.400 0.020 0.000 0.934 85 E CB 1.434 31.127 29.700 -0.011 0.000 0.943 85 E HN 0.196 nan 8.360 nan 0.000 0.444 86 V N 4.172 124.113 119.914 0.045 0.000 2.559 86 V HA 0.082 4.202 4.120 0.000 0.000 0.289 86 V C -1.424 174.718 176.094 0.080 0.000 1.036 86 V CA -1.009 61.358 62.300 0.112 0.000 0.887 86 V CB 1.552 33.500 31.823 0.208 0.000 1.022 86 V HN 0.692 nan 8.190 nan 0.000 0.442 87 P HA -0.055 nan 4.420 nan 0.000 0.210 87 P C 0.413 177.760 177.300 0.078 0.000 1.192 87 P CA 0.730 63.862 63.100 0.053 0.000 0.913 87 P CB 0.663 32.387 31.700 0.040 0.000 0.774 88 E N 0.737 120.986 120.200 0.082 0.000 2.044 88 E HA 0.292 4.642 4.350 0.000 0.000 0.282 88 E C -0.804 175.861 176.600 0.108 0.000 1.031 88 E CA -0.583 55.867 56.400 0.084 0.000 0.824 88 E CB 0.871 30.608 29.700 0.062 0.000 1.076 88 E HN -0.156 nan 8.360 nan 0.000 0.395 89 V N 4.445 124.436 119.914 0.129 0.000 2.583 89 V HA 0.273 4.393 4.120 0.000 0.000 0.287 89 V C -0.281 175.858 176.094 0.075 0.000 1.051 89 V CA 0.209 62.583 62.300 0.125 0.000 1.010 89 V CB 1.647 33.574 31.823 0.174 0.000 0.988 89 V HN 0.736 nan 8.190 nan 0.000 0.478 90 T N 5.219 119.803 114.554 0.049 0.000 2.812 90 T HA 0.355 4.705 4.350 0.000 0.000 0.282 90 T C -0.797 173.925 174.700 0.038 0.000 0.990 90 T CA -0.313 61.813 62.100 0.043 0.000 0.960 90 T CB 1.343 70.233 68.868 0.037 0.000 0.948 90 T HN 0.953 nan 8.240 nan 0.000 0.438 91 V N 5.359 125.311 119.914 0.063 0.000 2.397 91 V HA 0.731 4.851 4.120 0.000 0.000 0.262 91 V C -0.075 176.099 176.094 0.133 0.000 1.047 91 V CA 0.780 63.149 62.300 0.115 0.000 1.003 91 V CB -0.835 31.063 31.823 0.125 0.000 1.037 91 V HN 1.219 nan 8.190 nan 0.000 0.480 92 A N 6.524 129.418 122.820 0.124 0.000 2.571 92 A HA 0.684 5.004 4.320 0.000 0.000 0.296 92 A C -3.261 174.155 177.584 -0.279 0.000 1.005 92 A CA -1.074 50.889 52.037 -0.123 0.000 0.682 92 A CB 0.937 19.877 19.000 -0.100 0.000 1.292 92 A HN 0.614 nan 8.150 nan 0.000 0.420 93 P HA 0.323 nan 4.420 nan 0.000 0.265 93 P C -0.405 176.710 177.300 -0.309 0.000 1.193 93 P CA 0.177 63.023 63.100 -0.425 0.000 0.765 93 P CB 0.852 32.384 31.700 -0.279 0.000 0.823 94 V N 3.438 123.059 119.914 -0.488 0.000 2.823 94 V HA 0.571 4.691 4.120 0.000 0.000 0.312 94 V C -1.369 174.396 176.094 -0.548 0.000 1.072 94 V CA -0.802 61.224 62.300 -0.458 0.000 0.937 94 V CB 1.975 33.507 31.823 -0.485 0.000 1.013 94 V HN 0.625 nan 8.190 nan 0.000 0.430 95 H N 5.907 124.647 119.070 -0.549 0.000 2.489 95 H HA 0.765 5.321 4.556 0.000 0.000 0.343 95 H C -0.523 174.482 175.328 -0.539 0.000 1.086 95 H CA -0.243 55.356 56.048 -0.748 0.000 1.198 95 H CB 1.603 30.828 29.762 -0.895 0.000 1.490 95 H HN 0.930 nan 8.280 nan 0.000 0.504 96 I N 1.700 121.660 120.570 -1.015 0.000 2.785 96 I HA 0.653 4.823 4.170 0.000 0.000 0.302 96 I C -1.315 174.257 176.117 -0.908 0.000 1.069 96 I CA -0.932 59.857 61.300 -0.851 0.000 1.045 96 I CB 2.120 39.679 38.000 -0.736 0.000 1.236 96 I HN 0.557 nan 8.210 nan 0.000 0.429 97 c N 2.716 120.865 118.600 -0.752 0.000 2.551 97 c HA 0.763 5.333 4.570 0.000 0.000 0.332 97 c C 0.033 173.776 174.090 -0.579 0.000 1.139 97 c CA -0.199 55.775 56.329 -0.591 0.000 1.328 97 c CB 1.548 43.742 42.510 -0.526 0.000 1.903 97 c HN 0.905 nan 8.230 nan 0.000 0.459 98 T N 1.960 116.204 114.554 -0.517 0.000 2.900 98 T HA 0.878 5.228 4.350 0.000 0.000 0.295 98 T C -0.721 173.742 174.700 -0.394 0.000 1.044 98 T CA -0.154 61.642 62.100 -0.506 0.000 0.995 98 T CB 1.347 69.821 68.868 -0.657 0.000 1.072 98 T HN 1.031 nan 8.240 nan 0.000 0.473 99 S N 2.813 118.292 115.700 -0.369 0.000 2.541 99 S HA 0.741 5.211 4.470 0.000 0.000 0.271 99 S C -1.748 172.695 174.600 -0.262 0.000 1.133 99 S CA -1.020 56.940 58.200 -0.401 0.000 0.876 99 S CB 1.415 64.439 63.200 -0.294 0.000 1.105 99 S HN 0.953 nan 8.310 nan 0.000 0.470 100 W N 1.959 122.868 121.300 -0.652 0.000 2.915 100 W HA 0.699 5.359 4.660 0.000 0.000 0.337 100 W C -1.430 174.988 176.519 -0.168 0.000 1.102 100 W CA -0.474 56.697 57.345 -0.290 0.000 1.224 100 W CB 1.476 30.843 29.460 -0.154 0.000 1.416 100 W HN 0.937 nan 8.180 nan 0.000 0.503 101 E N 4.350 123.991 120.200 -0.931 0.000 2.220 101 E HA 0.201 4.552 4.350 0.000 0.000 0.256 101 E C 0.187 176.070 176.600 -1.194 0.000 0.881 101 E CA -0.147 55.708 56.400 -0.908 0.000 0.766 101 E CB 2.214 31.679 29.700 -0.391 0.000 1.187 101 E HN 0.517 nan 8.360 nan 0.000 0.419 102 S N 3.501 118.338 115.700 -1.439 0.000 2.359 102 S HA -0.259 4.211 4.470 0.000 0.000 0.223 102 S C 1.907 176.360 174.600 -0.244 0.000 1.039 102 S CA 2.025 59.823 58.200 -0.670 0.000 1.042 102 S CB -0.250 62.821 63.200 -0.216 0.000 0.915 102 S HN 0.688 nan 8.310 nan 0.000 0.439 103 A N 0.155 122.854 122.820 -0.202 0.000 2.159 103 A HA -0.127 4.193 4.320 0.000 0.000 0.222 103 A C 2.155 179.694 177.584 -0.076 0.000 1.163 103 A CA 2.524 54.504 52.037 -0.095 0.000 0.664 103 A CB -0.580 18.372 19.000 -0.080 0.000 0.803 103 A HN 0.925 nan 8.150 nan 0.000 0.470 104 S N -5.009 110.622 115.700 -0.115 0.000 2.648 104 S HA 0.420 4.890 4.470 0.000 0.000 0.270 104 S C 1.324 175.903 174.600 -0.035 0.000 1.080 104 S CA 1.085 59.248 58.200 -0.061 0.000 1.159 104 S CB -0.178 62.985 63.200 -0.062 0.000 1.091 104 S HN 2.036 nan 8.310 nan 0.000 0.605 105 G N 1.815 110.562 108.800 -0.089 0.000 2.153 105 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 105 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 105 G C -0.065 174.882 174.900 0.077 0.000 0.994 105 G CA 0.328 45.458 45.100 0.050 0.000 0.698 105 G HN 0.634 nan 8.290 nan 0.000 0.521 106 I N 0.778 121.338 120.570 -0.018 0.000 2.337 106 I HA 0.392 4.562 4.170 0.000 0.000 0.291 106 I C 0.526 176.689 176.117 0.078 0.000 1.046 106 I CA -0.460 60.861 61.300 0.036 0.000 1.324 106 I CB 1.471 39.468 38.000 -0.005 0.000 1.409 106 I HN 0.010 nan 8.210 nan 0.000 0.494 107 V N 7.571 127.599 119.914 0.189 0.000 2.417 107 V HA 0.414 4.534 4.120 0.000 0.000 0.291 107 V C -0.210 175.994 176.094 0.183 0.000 1.024 107 V CA -0.236 62.212 62.300 0.247 0.000 0.861 107 V CB 1.733 33.842 31.823 0.477 0.000 0.985 107 V HN 0.740 nan 8.190 nan 0.000 0.436 108 E N 4.852 125.088 120.200 0.059 0.000 2.222 108 E HA 0.505 4.855 4.350 0.000 0.000 0.272 108 E C -1.707 174.831 176.600 -0.104 0.000 0.982 108 E CA -0.543 55.851 56.400 -0.010 0.000 0.842 108 E CB 2.416 32.196 29.700 0.133 0.000 1.144 108 E HN 0.668 nan 8.360 nan 0.000 0.397 109 F N 2.496 122.104 119.950 -0.571 0.000 2.745 109 F HA 0.317 4.844 4.527 0.000 0.000 0.343 109 F C -1.839 173.584 175.800 -0.629 0.000 1.196 109 F CA -0.623 56.943 58.000 -0.724 0.000 1.021 109 F CB 0.708 38.779 39.000 -1.548 0.000 1.297 109 F HN 0.404 nan 8.300 nan 0.000 0.486 110 W N 5.994 126.878 121.300 -0.693 0.000 2.433 110 W HA 0.705 5.365 4.660 0.000 0.000 0.315 110 W C -1.171 174.984 176.519 -0.606 0.000 1.087 110 W CA -1.084 55.950 57.345 -0.518 0.000 1.205 110 W CB 1.509 30.708 29.460 -0.435 0.000 1.288 110 W HN 0.169 nan 8.180 nan 0.000 0.504 111 V N 3.735 123.519 119.914 -0.216 0.000 2.487 111 V HA 0.193 4.313 4.120 0.000 0.000 0.298 111 V C -0.279 175.676 176.094 -0.231 0.000 1.028 111 V CA -1.114 61.046 62.300 -0.232 0.000 0.860 111 V CB 1.536 33.316 31.823 -0.071 0.000 0.991 111 V HN 0.636 nan 8.190 nan 0.000 0.427 112 D N 4.207 124.415 120.400 -0.320 0.000 2.701 112 D HA -0.205 4.435 4.640 0.000 0.000 0.235 112 D C 1.391 177.185 176.300 -0.844 0.000 1.155 112 D CA 1.874 55.576 54.000 -0.497 0.000 0.649 112 D CB -0.991 39.676 40.800 -0.223 0.000 1.050 112 D HN 1.439 nan 8.370 nan 0.000 0.425 113 G N -0.988 107.316 108.800 -0.828 0.000 2.234 113 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 113 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 113 G C 0.415 175.295 174.900 -0.034 0.000 0.987 113 G CA 0.825 45.582 45.100 -0.572 0.000 0.625 113 G HN 0.496 nan 8.290 nan 0.000 0.532 114 K N 1.708 122.068 120.400 -0.066 0.000 2.182 114 K HA 0.578 4.898 4.320 0.000 0.000 0.262 114 K C -2.446 174.037 176.600 -0.194 0.000 0.957 114 K CA -1.985 54.273 56.287 -0.048 0.000 0.842 114 K CB 2.533 34.986 32.500 -0.079 0.000 1.099 114 K HN 0.091 nan 8.250 nan 0.000 0.438 115 P HA 0.278 nan 4.420 nan 0.000 0.286 115 P C -1.068 175.882 177.300 -0.582 0.000 1.261 115 P CA -0.691 61.786 63.100 -1.039 0.000 0.821 115 P CB 1.119 31.668 31.700 -1.919 0.000 1.013 116 R N 1.159 121.339 120.500 -0.533 0.000 2.536 116 R HA 0.408 4.748 4.340 0.000 0.000 0.279 116 R C -0.075 176.086 176.300 -0.232 0.000 1.001 116 R CA -1.152 54.777 56.100 -0.285 0.000 1.027 116 R CB 0.408 30.558 30.300 -0.251 0.000 1.096 116 R HN 0.276 nan 8.270 nan 0.000 0.502 117 V N 2.693 122.561 119.914 -0.078 0.000 2.975 117 V HA -0.156 3.965 4.120 0.000 0.000 0.300 117 V C 1.385 177.499 176.094 0.035 0.000 1.186 117 V CA 0.726 63.011 62.300 -0.025 0.000 1.311 117 V CB -0.283 31.558 31.823 0.030 0.000 0.917 117 V HN 0.525 nan 8.190 nan 0.000 0.512 118 R N 3.230 123.735 120.500 0.009 0.000 2.615 118 R HA 0.529 4.869 4.340 0.000 0.000 0.270 118 R C -0.264 176.102 176.300 0.109 0.000 1.081 118 R CA -0.429 55.704 56.100 0.054 0.000 1.154 118 R CB 0.664 30.972 30.300 0.015 0.000 1.063 118 R HN 0.696 nan 8.270 nan 0.000 0.519 119 K N -0.090 120.398 120.400 0.146 0.000 2.495 119 K HA 0.298 4.618 4.320 0.000 0.000 0.268 119 K C -1.116 175.550 176.600 0.109 0.000 1.008 119 K CA -0.747 55.604 56.287 0.106 0.000 0.882 119 K CB 2.265 34.810 32.500 0.075 0.000 1.443 119 K HN 0.327 nan 8.250 nan 0.000 0.447 120 S N 1.025 116.772 115.700 0.078 0.000 2.454 120 S HA 0.677 5.147 4.470 0.000 0.000 0.306 120 S C -1.654 173.015 174.600 0.116 0.000 1.100 120 S CA -0.670 57.588 58.200 0.096 0.000 1.087 120 S CB 0.421 63.659 63.200 0.063 0.000 1.019 120 S HN 0.411 nan 8.310 nan 0.000 0.480 121 L N 4.646 125.986 121.223 0.195 0.000 2.588 121 L HA 0.503 4.843 4.340 0.000 0.000 0.263 121 L C -0.665 176.391 176.870 0.309 0.000 0.935 121 L CA -0.134 54.824 54.840 0.196 0.000 0.891 121 L CB 1.278 43.447 42.059 0.184 0.000 1.318 121 L HN 0.752 nan 8.230 nan 0.000 0.409 122 K N 3.275 123.800 120.400 0.210 0.000 3.730 122 K HA -0.209 4.111 4.320 0.000 0.000 0.276 122 K C -0.082 176.793 176.600 0.458 0.000 0.904 122 K CA 0.654 57.106 56.287 0.274 0.000 0.741 122 K CB -0.522 32.059 32.500 0.135 0.000 1.542 122 K HN 0.662 nan 8.250 nan 0.000 0.446 123 K N 0.290 120.874 120.400 0.307 0.000 2.436 123 K HA 0.057 4.377 4.320 0.000 0.000 0.275 123 K C 1.277 178.033 176.600 0.260 0.000 0.999 123 K CA 1.418 57.854 56.287 0.247 0.000 0.980 123 K CB 0.474 33.053 32.500 0.130 0.000 0.919 123 K HN 0.609 nan 8.250 nan 0.000 0.484 124 G N 2.630 111.572 108.800 0.236 0.000 2.205 124 G HA2 -0.335 3.625 3.960 0.000 0.000 0.261 124 G HA3 -0.335 3.625 3.960 0.000 0.000 0.261 124 G C 0.266 175.338 174.900 0.286 0.000 0.980 124 G CA 0.567 45.790 45.100 0.205 0.000 0.632 124 G HN 0.713 nan 8.290 nan 0.000 0.533 125 Y N 1.351 121.863 120.300 0.353 0.000 2.130 125 Y HA 0.381 4.931 4.550 0.000 0.000 0.383 125 Y C 1.007 177.111 175.900 0.341 0.000 1.258 125 Y CA 1.756 60.044 58.100 0.314 0.000 1.776 125 Y CB 0.645 39.270 38.460 0.276 0.000 1.501 125 Y HN 0.164 nan 8.280 nan 0.000 0.719 126 T N 1.835 116.573 114.554 0.307 0.000 3.262 126 T HA 0.236 4.586 4.350 0.000 0.000 0.336 126 T C -1.305 173.662 174.700 0.445 0.000 0.911 126 T CA -0.704 61.589 62.100 0.321 0.000 1.154 126 T CB 0.009 68.908 68.868 0.053 0.000 1.007 126 T HN 0.424 nan 8.240 nan 0.000 0.488 127 V N 2.739 122.948 119.914 0.491 0.000 2.599 127 V HA 0.366 4.487 4.120 0.000 0.000 0.300 127 V C 1.521 177.759 176.094 0.240 0.000 1.034 127 V CA 0.093 62.554 62.300 0.269 0.000 1.115 127 V CB 0.629 32.445 31.823 -0.012 0.000 0.934 127 V HN 0.951 nan 8.190 nan 0.000 0.485 128 G N 3.224 112.167 108.800 0.238 0.000 2.554 128 G HA2 0.361 4.321 3.960 0.000 0.000 0.238 128 G HA3 0.361 4.321 3.960 0.000 0.000 0.238 128 G C 0.846 175.887 174.900 0.236 0.000 1.259 128 G CA 0.202 45.419 45.100 0.195 0.000 0.843 128 G HN 1.050 nan 8.290 nan 0.000 0.582 129 A N 0.832 123.755 122.820 0.172 0.000 1.881 129 A HA 0.205 4.525 4.320 0.000 0.000 0.210 129 A C 1.388 179.057 177.584 0.141 0.000 1.239 129 A CA 0.940 53.085 52.037 0.179 0.000 0.629 129 A CB -0.435 18.646 19.000 0.135 0.000 0.906 129 A HN 0.784 nan 8.150 nan 0.000 0.460 130 E N 0.531 120.781 120.200 0.082 0.000 2.159 130 E HA 0.512 4.862 4.350 0.000 0.000 0.272 130 E C -0.282 176.335 176.600 0.028 0.000 1.138 130 E CA 0.065 56.498 56.400 0.055 0.000 0.915 130 E CB 0.273 29.997 29.700 0.040 0.000 1.028 130 E HN 0.430 nan 8.360 nan 0.000 0.423 131 A N 3.147 125.949 122.820 -0.030 0.000 2.564 131 A HA 0.596 4.916 4.320 0.000 0.000 0.288 131 A C -0.875 176.622 177.584 -0.145 0.000 1.164 131 A CA -0.704 51.246 52.037 -0.145 0.000 0.712 131 A CB 2.136 20.715 19.000 -0.700 0.000 1.303 131 A HN 0.559 nan 8.150 nan 0.000 0.418 132 S N 0.535 116.129 115.700 -0.176 0.000 2.520 132 S HA 0.611 5.081 4.470 0.000 0.000 0.324 132 S C -0.797 173.628 174.600 -0.292 0.000 1.069 132 S CA -0.404 57.667 58.200 -0.215 0.000 1.121 132 S CB -0.565 62.462 63.200 -0.289 0.000 0.971 132 S HN 0.482 nan 8.310 nan 0.000 0.463 133 I N 5.482 125.902 120.570 -0.249 0.000 2.342 133 I HA 0.479 4.649 4.170 0.000 0.000 0.291 133 I C -0.095 175.928 176.117 -0.157 0.000 1.010 133 I CA -0.357 60.793 61.300 -0.250 0.000 1.308 133 I CB 1.109 39.050 38.000 -0.097 0.000 1.400 133 I HN 0.562 nan 8.210 nan 0.000 0.488 134 I N 6.542 126.981 120.570 -0.218 0.000 2.647 134 I HA 0.366 4.536 4.170 0.000 0.000 0.295 134 I C -1.173 174.896 176.117 -0.080 0.000 1.078 134 I CA -0.899 60.337 61.300 -0.106 0.000 1.048 134 I CB 2.395 40.292 38.000 -0.172 0.000 1.239 134 I HN 0.244 nan 8.210 nan 0.000 0.421 135 L N 3.930 125.176 121.223 0.039 0.000 2.329 135 L HA 0.650 4.990 4.340 0.000 0.000 0.279 135 L C 0.814 177.637 176.870 -0.077 0.000 1.014 135 L CA 0.252 55.139 54.840 0.078 0.000 0.814 135 L CB 1.202 43.408 42.059 0.245 0.000 1.257 135 L HN 0.883 nan 8.230 nan 0.000 0.424 136 G N 1.403 110.048 108.800 -0.259 0.000 2.241 136 G HA2 -0.179 3.782 3.960 0.000 0.000 0.244 136 G HA3 -0.179 3.782 3.960 0.000 0.000 0.244 136 G C 0.357 174.973 174.900 -0.473 0.000 0.998 136 G CA -0.194 44.506 45.100 -0.667 0.000 0.621 136 G HN 0.465 nan 8.290 nan 0.000 0.519 137 Q N -0.252 119.341 119.800 -0.346 0.000 2.484 137 Q HA 0.528 4.868 4.340 0.000 0.000 0.285 137 Q C -1.059 174.763 176.000 -0.297 0.000 1.097 137 Q CA -0.732 54.801 55.803 -0.450 0.000 0.802 137 Q CB 1.699 29.970 28.738 -0.779 0.000 1.444 137 Q HN 0.307 nan 8.270 nan 0.000 0.429 138 E N 1.850 121.894 120.200 -0.259 0.000 2.055 138 E HA 0.148 4.498 4.350 0.000 0.000 0.274 138 E C -0.958 175.680 176.600 0.064 0.000 0.949 138 E CA -0.347 56.041 56.400 -0.019 0.000 0.775 138 E CB 0.865 30.634 29.700 0.116 0.000 1.097 138 E HN 0.430 nan 8.360 nan 0.000 0.404 139 Q N 2.311 122.128 119.800 0.030 0.000 2.289 139 Q HA -0.003 4.337 4.340 0.000 0.000 0.273 139 Q C -0.308 175.734 176.000 0.070 0.000 1.029 139 Q CA 0.389 56.235 55.803 0.073 0.000 0.896 139 Q CB 0.647 29.376 28.738 -0.015 0.000 1.182 139 Q HN 0.326 nan 8.270 nan 0.000 0.385 140 D N 0.789 121.237 120.400 0.080 0.000 2.501 140 D HA 0.147 4.787 4.640 0.000 0.000 0.224 140 D C -0.820 175.483 176.300 0.005 0.000 1.202 140 D CA 0.183 54.202 54.000 0.031 0.000 0.829 140 D CB 0.519 41.338 40.800 0.032 0.000 1.023 140 D HN 0.506 nan 8.370 nan 0.000 0.499 141 S N -1.354 114.354 115.700 0.014 0.000 2.694 141 S HA 0.235 4.705 4.470 0.000 0.000 0.273 141 S C -0.780 173.869 174.600 0.082 0.000 1.180 141 S CA -0.859 57.359 58.200 0.031 0.000 0.864 141 S CB 0.218 63.413 63.200 -0.008 0.000 1.198 141 S HN -0.109 nan 8.310 nan 0.000 0.499 142 F N 2.119 122.033 119.950 -0.061 0.000 2.705 142 F HA 0.589 5.116 4.527 0.000 0.000 0.355 142 F C 1.145 176.900 175.800 -0.075 0.000 1.172 142 F CA 0.140 58.099 58.000 -0.067 0.000 1.332 142 F CB -0.666 38.300 39.000 -0.056 0.000 1.621 142 F HN 1.214 nan 8.300 nan 0.000 0.605 143 G N 0.715 109.346 108.800 -0.281 0.000 2.363 143 G HA2 0.347 4.307 3.960 0.000 0.000 0.213 143 G HA3 0.347 4.307 3.960 0.000 0.000 0.213 143 G C 0.096 174.851 174.900 -0.242 0.000 1.028 143 G CA -0.133 44.743 45.100 -0.373 0.000 0.822 143 G HN 1.402 nan 8.290 nan 0.000 0.536 144 G N -0.393 108.329 108.800 -0.130 0.000 3.226 144 G HA2 0.456 4.416 3.960 0.000 0.000 0.685 144 G HA3 0.456 4.416 3.960 0.000 0.000 0.685 144 G C -0.943 173.762 174.900 -0.324 0.000 1.207 144 G CA 0.075 45.164 45.100 -0.019 0.000 0.877 144 G HN 2.153 nan 8.290 nan 0.000 0.585 145 N N 0.513 118.906 118.700 -0.511 0.000 4.036 145 N HA 0.445 5.186 4.740 0.000 0.000 0.178 145 N C -0.938 174.422 175.510 -0.249 0.000 1.378 145 N CA -0.624 52.123 53.050 -0.506 0.000 0.851 145 N CB -0.185 38.191 38.487 -0.184 0.000 1.714 145 N HN 0.581 nan 8.380 nan 0.000 0.771 146 F N 0.228 120.155 119.950 -0.038 0.000 2.572 146 F HA 0.744 5.271 4.527 0.000 0.000 0.342 146 F C 0.809 176.607 175.800 -0.003 0.000 1.064 146 F CA -1.030 56.959 58.000 -0.018 0.000 1.008 146 F CB 0.779 39.772 39.000 -0.012 0.000 1.303 146 F HN 0.149 nan 8.300 nan 0.000 0.492 147 E N -0.175 120.151 120.200 0.209 0.000 2.312 147 E HA 0.459 4.809 4.350 0.000 0.000 0.267 147 E C -0.127 176.552 176.600 0.132 0.000 0.894 147 E CA -0.737 55.733 56.400 0.117 0.000 0.773 147 E CB 2.285 32.030 29.700 0.076 0.000 1.241 147 E HN 0.841 nan 8.360 nan 0.000 0.432 148 G N 0.697 109.556 108.800 0.098 0.000 2.771 148 G HA2 0.082 4.042 3.960 0.000 0.000 0.242 148 G HA3 0.082 4.042 3.960 0.000 0.000 0.242 148 G C 0.444 175.398 174.900 0.090 0.000 1.233 148 G CA 0.681 45.836 45.100 0.092 0.000 0.858 148 G HN 1.087 nan 8.290 nan 0.000 0.591 149 S N -2.040 113.710 115.700 0.084 0.000 3.380 149 S HA -0.225 4.245 4.470 0.000 0.000 0.300 149 S C 0.170 174.834 174.600 0.106 0.000 1.255 149 S CA 1.803 60.055 58.200 0.087 0.000 0.963 149 S CB -2.271 60.977 63.200 0.080 0.000 1.106 149 S HN 1.057 nan 8.310 nan 0.000 0.629 150 Q N 0.201 120.063 119.800 0.103 0.000 2.589 150 Q HA 0.710 5.050 4.340 0.000 0.000 0.245 150 Q C -0.956 175.063 176.000 0.032 0.000 0.931 150 Q CA 0.006 55.877 55.803 0.114 0.000 0.730 150 Q CB 2.016 30.859 28.738 0.175 0.000 1.315 150 Q HN 0.443 nan 8.270 nan 0.000 0.469 151 S N 1.807 117.506 115.700 -0.002 0.000 2.565 151 S HA 0.481 4.951 4.470 0.000 0.000 0.274 151 S C -2.146 172.378 174.600 -0.126 0.000 1.144 151 S CA -0.701 57.432 58.200 -0.112 0.000 0.849 151 S CB 1.327 64.462 63.200 -0.108 0.000 1.103 151 S HN 0.529 nan 8.310 nan 0.000 0.455 152 L N 4.269 125.324 121.223 -0.280 0.000 2.290 152 L HA 0.758 5.098 4.340 0.000 0.000 0.284 152 L C -1.125 175.593 176.870 -0.253 0.000 1.078 152 L CA 0.081 54.715 54.840 -0.344 0.000 0.815 152 L CB 1.119 42.910 42.059 -0.447 0.000 1.162 152 L HN 0.446 nan 8.230 nan 0.000 0.435 153 V N 6.746 126.564 119.914 -0.161 0.000 2.326 153 V HA 0.927 5.047 4.120 0.000 0.000 0.281 153 V C 0.510 176.611 176.094 0.012 0.000 1.015 153 V CA 0.446 62.742 62.300 -0.006 0.000 0.823 153 V CB 0.103 31.920 31.823 -0.010 0.000 1.009 153 V HN 1.148 nan 8.190 nan 0.000 0.436 154 G N 4.929 113.830 108.800 0.169 0.000 2.366 154 G HA2 0.139 4.099 3.960 0.000 0.000 0.190 154 G HA3 0.139 4.099 3.960 0.000 0.000 0.190 154 G C -1.971 173.114 174.900 0.309 0.000 1.299 154 G CA -0.596 44.585 45.100 0.135 0.000 1.056 154 G HN 0.523 nan 8.290 nan 0.000 0.468 155 D N -0.175 120.430 120.400 0.341 0.000 2.340 155 D HA 0.775 5.415 4.640 0.000 0.000 0.240 155 D C -0.491 176.186 176.300 0.627 0.000 1.001 155 D CA -0.144 54.137 54.000 0.469 0.000 0.888 155 D CB 2.603 43.658 40.800 0.425 0.000 1.310 155 D HN 0.672 nan 8.370 nan 0.000 0.474 156 I N 0.004 120.978 120.570 0.673 0.000 2.692 156 I HA 0.727 4.897 4.170 0.000 0.000 0.293 156 I C -0.885 175.590 176.117 0.597 0.000 1.200 156 I CA -0.133 61.537 61.300 0.616 0.000 1.036 156 I CB 1.589 39.922 38.000 0.556 0.000 1.258 156 I HN 0.519 nan 8.210 nan 0.000 0.421 157 G N 3.447 112.478 108.800 0.383 0.000 2.548 157 G HA2 0.223 4.183 3.960 0.000 0.000 0.301 157 G HA3 0.223 4.183 3.960 0.000 0.000 0.301 157 G C -0.657 173.877 174.900 -0.611 0.000 1.349 157 G CA -0.467 44.595 45.100 -0.062 0.000 0.792 157 G HN 0.801 nan 8.290 nan 0.000 0.481 158 N N -1.538 116.107 118.700 -1.757 0.000 2.735 158 N HA -0.193 4.547 4.740 0.000 0.000 0.248 158 N C 0.236 175.334 175.510 -0.687 0.000 1.083 158 N CA 0.816 53.132 53.050 -1.223 0.000 0.703 158 N CB -0.948 37.429 38.487 -0.184 0.000 1.005 158 N HN 1.234 nan 8.380 nan 0.000 0.550 159 V N -1.178 118.303 119.914 -0.723 0.000 2.614 159 V HA 0.528 4.648 4.120 0.000 0.000 0.291 159 V C 0.232 176.333 176.094 0.012 0.000 1.049 159 V CA -0.260 61.944 62.300 -0.160 0.000 1.038 159 V CB 1.404 33.295 31.823 0.114 0.000 0.980 159 V HN 0.231 nan 8.190 nan 0.000 0.481 160 N N 5.209 123.856 118.700 -0.088 0.000 2.484 160 N HA 0.524 5.264 4.740 0.000 0.000 0.269 160 N C -1.526 173.848 175.510 -0.226 0.000 1.237 160 N CA -0.593 52.323 53.050 -0.223 0.000 0.838 160 N CB 2.364 40.545 38.487 -0.510 0.000 1.593 160 N HN 0.829 nan 8.380 nan 0.000 0.485 161 M N 1.362 120.751 119.600 -0.353 0.000 2.277 161 M HA 0.420 4.900 4.480 0.000 0.000 0.282 161 M C -1.887 174.374 176.300 -0.065 0.000 1.074 161 M CA -0.528 54.757 55.300 -0.025 0.000 0.954 161 M CB 2.249 34.907 32.600 0.097 0.000 1.672 161 M HN 0.502 nan 8.290 nan 0.000 0.471 162 W N 2.597 123.867 121.300 -0.049 0.000 2.639 162 W HA 0.294 4.954 4.660 0.000 0.000 0.347 162 W C 0.171 176.710 176.519 0.033 0.000 1.067 162 W CA -0.588 56.702 57.345 -0.091 0.000 1.218 162 W CB 1.475 30.612 29.460 -0.538 0.000 1.393 162 W HN 0.673 nan 8.180 nan 0.000 0.557 163 D N 0.151 120.808 120.400 0.429 0.000 2.370 163 D HA 0.078 4.718 4.640 0.000 0.000 0.230 163 D C -0.333 176.258 176.300 0.484 0.000 1.143 163 D CA 0.047 54.305 54.000 0.430 0.000 0.834 163 D CB -0.646 40.380 40.800 0.375 0.000 0.944 163 D HN 0.146 nan 8.370 nan 0.000 0.504 164 F N -2.468 117.626 119.950 0.240 0.000 2.662 164 F HA 0.604 5.131 4.527 0.000 0.000 0.312 164 F C -1.054 174.758 175.800 0.020 0.000 1.113 164 F CA -1.870 56.198 58.000 0.113 0.000 0.951 164 F CB 0.913 39.965 39.000 0.087 0.000 1.344 164 F HN -0.307 nan 8.300 nan 0.000 0.462 165 V N 3.702 123.655 119.914 0.065 0.000 2.415 165 V HA 0.149 4.269 4.120 0.000 0.000 0.267 165 V C 0.162 176.149 176.094 -0.178 0.000 1.042 165 V CA -0.299 61.922 62.300 -0.131 0.000 1.000 165 V CB 0.351 32.126 31.823 -0.081 0.000 1.015 165 V HN 0.570 nan 8.190 nan 0.000 0.478 166 L N 5.347 126.289 121.223 -0.469 0.000 2.485 166 L HA 0.181 4.521 4.340 0.000 0.000 0.275 166 L C 0.932 177.613 176.870 -0.315 0.000 1.207 166 L CA 0.894 55.427 54.840 -0.512 0.000 0.855 166 L CB 1.191 42.741 42.059 -0.849 0.000 1.114 166 L HN 0.916 nan 8.230 nan 0.000 0.485 167 S N 4.327 119.896 115.700 -0.218 0.000 2.617 167 S HA 0.421 4.891 4.470 0.000 0.000 0.269 167 S C -1.808 172.633 174.600 -0.264 0.000 1.292 167 S CA -1.001 57.109 58.200 -0.150 0.000 1.010 167 S CB 1.069 64.227 63.200 -0.071 0.000 0.944 167 S HN 0.523 nan 8.310 nan 0.000 0.536 168 P HA -0.124 nan 4.420 nan 0.000 0.214 168 P C 1.011 178.134 177.300 -0.294 0.000 1.163 168 P CA 1.349 64.266 63.100 -0.306 0.000 0.889 168 P CB -0.077 31.692 31.700 0.116 0.000 0.790 169 D N -0.408 119.909 120.400 -0.138 0.000 2.133 169 D HA -0.203 4.437 4.640 0.000 0.000 0.192 169 D C 1.849 178.062 176.300 -0.144 0.000 1.001 169 D CA 1.252 55.191 54.000 -0.102 0.000 0.844 169 D CB -0.359 40.410 40.800 -0.052 0.000 0.944 169 D HN 0.383 nan 8.370 nan 0.000 0.447 170 E N 0.410 120.502 120.200 -0.181 0.000 2.031 170 E HA -0.141 4.209 4.350 0.000 0.000 0.193 170 E C 2.551 178.974 176.600 -0.295 0.000 0.994 170 E CA 0.584 56.867 56.400 -0.196 0.000 0.800 170 E CB -0.169 29.392 29.700 -0.232 0.000 0.752 170 E HN 0.367 nan 8.360 nan 0.000 0.447 171 I N 1.869 122.146 120.570 -0.488 0.000 2.208 171 I HA -0.303 3.867 4.170 0.000 0.000 0.245 171 I C 2.613 178.491 176.117 -0.398 0.000 1.097 171 I CA 1.076 61.999 61.300 -0.627 0.000 1.363 171 I CB -0.624 36.667 38.000 -1.180 0.000 1.051 171 I HN 0.216 nan 8.210 nan 0.000 0.413 172 N N 0.535 119.044 118.700 -0.319 0.000 2.069 172 N HA -0.198 4.542 4.740 0.000 0.000 0.191 172 N C 1.776 177.267 175.510 -0.032 0.000 1.031 172 N CA 2.169 55.154 53.050 -0.110 0.000 0.852 172 N CB 0.052 38.502 38.487 -0.061 0.000 1.018 172 N HN 0.269 nan 8.380 nan 0.000 0.423 173 T N 1.398 115.921 114.554 -0.053 0.000 2.652 173 T HA -0.135 4.215 4.350 0.000 0.000 0.267 173 T C 1.988 176.716 174.700 0.048 0.000 1.039 173 T CA 1.226 63.326 62.100 0.001 0.000 1.153 173 T CB -0.252 68.629 68.868 0.021 0.000 0.863 173 T HN 0.167 nan 8.240 nan 0.000 0.428 174 I N 0.221 120.822 120.570 0.051 0.000 2.151 174 I HA -0.208 3.962 4.170 0.000 0.000 0.243 174 I C 2.097 178.230 176.117 0.027 0.000 1.080 174 I CA 1.412 62.787 61.300 0.125 0.000 1.339 174 I CB -0.514 37.445 38.000 -0.068 0.000 1.039 174 I HN 0.269 nan 8.210 nan 0.000 0.409 175 Y N 0.655 120.814 120.300 -0.234 0.000 2.097 175 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 175 Y C 2.117 177.903 175.900 -0.189 0.000 1.152 175 Y CA 1.436 59.309 58.100 -0.379 0.000 1.136 175 Y CB -0.495 37.785 38.460 -0.300 0.000 0.975 175 Y HN 0.019 nan 8.280 nan 0.000 0.498 176 L N 0.716 121.793 121.223 -0.244 0.000 2.642 176 L HA 0.054 4.394 4.340 0.000 0.000 0.236 176 L C 1.956 178.730 176.870 -0.160 0.000 1.169 176 L CA 1.519 56.190 54.840 -0.281 0.000 0.851 176 L CB -1.602 40.376 42.059 -0.134 0.000 0.968 176 L HN 0.610 nan 8.230 nan 0.000 0.453 177 G N -1.671 107.088 108.800 -0.068 0.000 2.141 177 G HA2 -0.204 3.756 3.960 0.000 0.000 0.242 177 G HA3 -0.204 3.756 3.960 0.000 0.000 0.242 177 G C 0.794 175.721 174.900 0.046 0.000 0.982 177 G CA 0.043 45.160 45.100 0.028 0.000 0.662 177 G HN 0.699 nan 8.290 nan 0.000 0.527 178 G N 0.017 108.853 108.800 0.060 0.000 2.636 178 G HA2 0.544 4.504 3.960 0.000 0.000 0.246 178 G HA3 0.544 4.504 3.960 0.000 0.000 0.246 178 G C -1.834 173.068 174.900 0.002 0.000 1.216 178 G CA -0.525 44.596 45.100 0.035 0.000 0.854 178 G HN 0.241 nan 8.290 nan 0.000 0.572 179 P HA 0.350 nan 4.420 nan 0.000 0.271 179 P C -0.729 176.533 177.300 -0.062 0.000 1.216 179 P CA -0.031 62.917 63.100 -0.253 0.000 0.771 179 P CB 0.598 32.219 31.700 -0.132 0.000 0.864 180 F N -1.464 118.577 119.950 0.152 0.000 2.706 180 F HA 0.770 5.297 4.527 0.000 0.000 0.328 180 F C -0.056 175.878 175.800 0.224 0.000 1.123 180 F CA -1.338 56.809 58.000 0.245 0.000 0.978 180 F CB 0.742 39.984 39.000 0.404 0.000 1.404 180 F HN 0.018 nan 8.300 nan 0.000 0.497 181 S N 1.489 117.554 115.700 0.607 0.000 2.293 181 S HA 0.481 4.951 4.470 0.000 0.000 0.154 181 S C -2.765 171.971 174.600 0.227 0.000 1.602 181 S CA -1.004 57.408 58.200 0.353 0.000 1.260 181 S CB 0.084 63.448 63.200 0.274 0.000 1.270 181 S HN 0.344 nan 8.310 nan 0.000 0.416 182 P HA 0.234 nan 4.420 nan 0.000 0.270 182 P C 0.155 177.301 177.300 -0.258 0.000 1.223 182 P CA -0.092 62.511 63.100 -0.830 0.000 0.785 182 P CB 0.417 31.599 31.700 -0.864 0.000 0.923 183 N N -0.125 118.463 118.700 -0.186 0.000 2.184 183 N HA 0.075 4.815 4.740 0.000 0.000 0.234 183 N C -0.054 175.495 175.510 0.066 0.000 1.282 183 N CA -0.086 52.990 53.050 0.044 0.000 0.877 183 N CB -0.135 38.469 38.487 0.195 0.000 1.184 183 N HN 0.155 nan 8.380 nan 0.000 0.510 184 V N -0.774 119.145 119.914 0.009 0.000 3.261 184 V HA 0.390 4.510 4.120 0.000 0.000 0.212 184 V C -0.759 175.381 176.094 0.076 0.000 1.381 184 V CA 0.179 62.529 62.300 0.084 0.000 1.322 184 V CB 0.472 32.379 31.823 0.141 0.000 1.188 184 V HN 0.090 nan 8.190 nan 0.000 0.520 185 L N 2.516 123.748 121.223 0.015 0.000 2.415 185 L HA 0.604 4.944 4.340 0.000 0.000 0.268 185 L C -0.888 175.984 176.870 0.004 0.000 0.984 185 L CA -0.111 54.774 54.840 0.074 0.000 0.853 185 L CB 1.188 43.341 42.059 0.155 0.000 1.215 185 L HN 0.214 nan 8.230 nan 0.000 0.419 186 N N 2.509 121.252 118.700 0.072 0.000 2.446 186 N HA 0.102 4.842 4.740 0.000 0.000 0.265 186 N C 0.590 176.242 175.510 0.237 0.000 0.975 186 N CA -0.424 52.690 53.050 0.106 0.000 0.928 186 N CB 1.059 39.591 38.487 0.075 0.000 1.160 186 N HN 0.671 nan 8.380 nan 0.000 0.495 187 W N 4.156 125.514 121.300 0.097 0.000 2.374 187 W HA -0.080 4.580 4.660 0.000 0.000 0.288 187 W C 0.990 177.577 176.519 0.114 0.000 1.218 187 W CA 0.670 58.091 57.345 0.127 0.000 1.245 187 W CB 0.367 29.928 29.460 0.169 0.000 1.126 187 W HN 0.579 nan 8.180 nan 0.000 0.545 188 R N -0.232 120.404 120.500 0.226 0.000 2.280 188 R HA -0.003 4.337 4.340 0.000 0.000 0.207 188 R C 0.695 177.006 176.300 0.018 0.000 1.043 188 R CA 0.941 57.093 56.100 0.087 0.000 1.006 188 R CB -0.049 30.312 30.300 0.101 0.000 0.885 188 R HN -0.021 nan 8.270 nan 0.000 0.467 189 A N 0.791 123.631 122.820 0.032 0.000 3.234 189 A HA 0.202 4.522 4.320 0.000 0.000 0.247 189 A C -0.781 176.827 177.584 0.039 0.000 0.938 189 A CA -0.595 51.457 52.037 0.024 0.000 1.039 189 A CB 0.244 19.267 19.000 0.039 0.000 1.197 189 A HN 0.072 nan 8.150 nan 0.000 0.498 190 L N 0.414 121.643 121.223 0.010 0.000 2.426 190 L HA 0.382 4.722 4.340 0.000 0.000 0.271 190 L C 0.362 177.326 176.870 0.157 0.000 1.169 190 L CA 0.698 55.586 54.840 0.080 0.000 0.836 190 L CB 0.699 42.740 42.059 -0.031 0.000 1.112 190 L HN 0.311 nan 8.230 nan 0.000 0.465 191 K N 4.409 124.919 120.400 0.182 0.000 2.521 191 K HA 0.318 4.638 4.320 0.000 0.000 0.248 191 K C -1.527 175.188 176.600 0.193 0.000 0.978 191 K CA -0.544 55.815 56.287 0.120 0.000 0.947 191 K CB 0.792 33.333 32.500 0.068 0.000 1.165 191 K HN 0.581 nan 8.250 nan 0.000 0.445 192 Y N -0.318 120.011 120.300 0.048 0.000 2.773 192 Y HA 0.636 5.186 4.550 0.000 0.000 0.323 192 Y C -0.958 174.950 175.900 0.014 0.000 1.183 192 Y CA -1.406 56.724 58.100 0.051 0.000 1.144 192 Y CB 1.197 39.714 38.460 0.095 0.000 1.340 192 Y HN 0.338 nan 8.280 nan 0.000 0.531 193 E N 1.260 121.533 120.200 0.121 0.000 2.378 193 E HA 0.485 4.836 4.350 0.000 0.000 0.282 193 E C -1.855 174.759 176.600 0.024 0.000 0.910 193 E CA -0.559 55.831 56.400 -0.017 0.000 0.816 193 E CB 1.815 31.504 29.700 -0.019 0.000 1.359 193 E HN 0.669 nan 8.360 nan 0.000 0.397 194 V N 2.844 122.771 119.914 0.022 0.000 3.264 194 V HA 0.391 4.511 4.120 0.000 0.000 0.304 194 V C -0.029 175.916 176.094 -0.248 0.000 1.086 194 V CA -0.231 62.007 62.300 -0.103 0.000 1.090 194 V CB 1.371 33.177 31.823 -0.027 0.000 1.112 194 V HN 0.768 nan 8.190 nan 0.000 0.472 195 Q N 0.188 119.754 119.800 -0.389 0.000 2.548 195 Q HA 0.514 4.854 4.340 0.000 0.000 0.232 195 Q C -0.505 175.273 176.000 -0.371 0.000 0.838 195 Q CA 0.754 56.299 55.803 -0.430 0.000 1.032 195 Q CB 1.112 29.439 28.738 -0.686 0.000 1.548 195 Q HN 1.525 nan 8.270 nan 0.000 0.479 196 G N 2.463 111.132 108.800 -0.218 0.000 2.428 196 G HA2 -0.156 3.804 3.960 0.000 0.000 0.202 196 G HA3 -0.156 3.804 3.960 0.000 0.000 0.202 196 G C -1.146 173.633 174.900 -0.202 0.000 1.247 196 G CA -0.408 44.605 45.100 -0.144 0.000 1.020 196 G HN 0.531 nan 8.290 nan 0.000 0.529 197 E N -0.037 120.068 120.200 -0.158 0.000 1.856 197 E HA 0.486 4.836 4.350 0.000 0.000 0.263 197 E C -0.084 176.272 176.600 -0.406 0.000 1.137 197 E CA 0.235 56.467 56.400 -0.280 0.000 1.007 197 E CB 0.633 30.303 29.700 -0.050 0.000 1.117 197 E HN 1.601 nan 8.360 nan 0.000 0.438 198 V N 3.696 123.181 119.914 -0.714 0.000 2.733 198 V HA 0.644 4.764 4.120 0.000 0.000 0.306 198 V C -1.505 174.140 176.094 -0.748 0.000 1.084 198 V CA -0.628 61.285 62.300 -0.646 0.000 0.905 198 V CB 0.710 32.240 31.823 -0.490 0.000 1.010 198 V HN 0.343 nan 8.190 nan 0.000 0.424 199 F N 2.181 122.066 119.950 -0.107 0.000 2.613 199 F HA 0.811 5.338 4.527 0.000 0.000 0.342 199 F C 0.600 176.402 175.800 0.003 0.000 1.066 199 F CA -0.945 57.039 58.000 -0.027 0.000 1.002 199 F CB 2.066 41.046 39.000 -0.034 0.000 1.319 199 F HN 0.397 nan 8.300 nan 0.000 0.495 200 T N 2.280 116.963 114.554 0.215 0.000 2.788 200 T HA 0.489 4.839 4.350 0.000 0.000 0.296 200 T C -0.534 174.173 174.700 0.011 0.000 1.009 200 T CA -0.776 61.350 62.100 0.044 0.000 0.949 200 T CB 0.660 69.531 68.868 0.006 0.000 0.946 200 T HN 0.209 nan 8.240 nan 0.000 0.453 201 K N 2.846 123.222 120.400 -0.039 0.000 2.444 201 K HA 0.588 4.908 4.320 0.000 0.000 0.252 201 K C -2.963 173.569 176.600 -0.113 0.000 0.993 201 K CA -2.776 53.472 56.287 -0.066 0.000 0.847 201 K CB 1.270 33.732 32.500 -0.063 0.000 1.340 201 K HN 0.165 nan 8.250 nan 0.000 0.446 202 P HA 0.009 nan 4.420 nan 0.000 0.268 202 P C -0.511 176.636 177.300 -0.255 0.000 1.204 202 P CA -0.097 62.909 63.100 -0.158 0.000 0.768 202 P CB 0.262 31.884 31.700 -0.130 0.000 0.842 203 Q N 2.304 121.882 119.800 -0.371 0.000 2.364 203 Q HA 0.099 4.439 4.340 0.000 0.000 0.267 203 Q C -0.040 175.541 176.000 -0.698 0.000 0.999 203 Q CA -0.090 55.261 55.803 -0.754 0.000 0.886 203 Q CB 0.351 28.464 28.738 -1.042 0.000 1.243 203 Q HN 0.329 nan 8.270 nan 0.000 0.415 204 L N 0.906 121.671 121.223 -0.764 0.000 2.162 204 L HA 0.080 4.420 4.340 0.000 0.000 0.205 204 L C 0.676 177.366 176.870 -0.300 0.000 1.086 204 L CA 0.296 54.917 54.840 -0.365 0.000 0.778 204 L CB -0.330 41.669 42.059 -0.100 0.000 0.928 204 L HN 0.742 nan 8.230 nan 0.000 0.446 205 W N 1.097 122.299 121.300 -0.163 0.000 2.202 205 W HA 0.483 5.143 4.660 0.000 0.000 0.332 205 W C -2.084 174.303 176.519 -0.220 0.000 1.263 205 W CA -2.583 54.619 57.345 -0.238 0.000 1.223 205 W CB -1.231 28.003 29.460 -0.376 0.000 1.128 205 W HN -0.261 nan 8.180 nan 0.000 0.573 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 206 P CB 0.000 31.687 31.700 -0.022 0.000 0.726