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 2zvw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLELRLVQGS LLKKVLEAVK DLVNDANFDC STTGFSLQAM DSSHVALVSL DATA SEQUENCE LLRSEGFEHY RCDRNLSMGM NLGNMSKMLK CAGNDDIITI KADDGSDTVT DATA SEQUENCE FMFESPTQDK IADFEMKLMD IDSEHLGIPD AEYHSIVRMP SGEFSRICKD DATA SEQUENCE LSSIGDTVVI SVTKEGVKFS TAGDIGTANI VLRQNTTVDK PEDAIVIEMN DATA SEQUENCE EPVSLSFALR YMNSFTKATP LSETVTISLS SELPVVVEYK VAEMGYIRYY DATA SEQUENCE LAPKI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 L N 2.929 124.098 121.223 -0.091 0.000 2.376 2 L HA 0.695 5.035 4.340 0.000 0.000 0.275 2 L C -1.538 175.234 176.870 -0.164 0.000 0.987 2 L CA 0.330 55.083 54.840 -0.145 0.000 0.828 2 L CB 1.838 43.824 42.059 -0.122 0.000 1.249 2 L HN 0.780 nan 8.230 nan 0.000 0.409 3 E N 5.576 125.643 120.200 -0.222 0.000 2.265 3 E HA 0.554 4.904 4.350 0.000 0.000 0.262 3 E C -2.000 174.429 176.600 -0.284 0.000 0.889 3 E CA -0.523 55.776 56.400 -0.169 0.000 0.789 3 E CB 1.168 30.852 29.700 -0.027 0.000 1.221 3 E HN 0.714 nan 8.360 nan 0.000 0.414 4 L N 3.978 125.036 121.223 -0.274 0.000 2.362 4 L HA 0.640 4.980 4.340 0.000 0.000 0.275 4 L C -0.240 176.626 176.870 -0.007 0.000 0.998 4 L CA -0.953 53.689 54.840 -0.330 0.000 0.820 4 L CB 2.056 43.716 42.059 -0.664 0.000 1.270 4 L HN 0.407 nan 8.230 nan 0.000 0.415 5 R N 2.982 123.582 120.500 0.166 0.000 2.409 5 R HA 0.607 4.947 4.340 0.000 0.000 0.313 5 R C -1.755 174.716 176.300 0.284 0.000 0.953 5 R CA -0.712 55.515 56.100 0.213 0.000 0.849 5 R CB 1.594 32.014 30.300 0.200 0.000 1.171 5 R HN 0.523 nan 8.270 nan 0.000 0.458 6 L N 6.119 127.462 121.223 0.201 0.000 2.316 6 L HA 0.283 4.623 4.340 0.000 0.000 0.280 6 L C 0.361 177.245 176.870 0.023 0.000 1.006 6 L CA -0.190 54.696 54.840 0.077 0.000 0.836 6 L CB 1.895 43.945 42.059 -0.015 0.000 1.221 6 L HN 0.605 nan 8.230 nan 0.000 0.418 7 V N 2.729 122.648 119.914 0.009 0.000 2.295 7 V HA -0.197 3.923 4.120 0.000 0.000 0.246 7 V C 1.311 177.388 176.094 -0.029 0.000 1.049 7 V CA 1.567 63.867 62.300 -0.000 0.000 1.024 7 V CB -0.460 31.364 31.823 0.003 0.000 0.648 7 V HN 0.876 nan 8.190 nan 0.000 0.447 8 Q N 0.523 120.290 119.800 -0.055 0.000 2.678 8 Q HA 0.196 4.536 4.340 0.000 0.000 0.222 8 Q C 1.396 177.344 176.000 -0.086 0.000 1.281 8 Q CA 0.193 55.955 55.803 -0.068 0.000 0.994 8 Q CB 0.540 29.235 28.738 -0.073 0.000 1.452 8 Q HN 0.525 nan 8.270 nan 0.000 0.570 9 G N 1.219 109.967 108.800 -0.086 0.000 2.470 9 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 9 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 9 G C 1.399 176.213 174.900 -0.143 0.000 1.121 9 G CA 0.883 45.913 45.100 -0.117 0.000 0.766 9 G HN 0.675 nan 8.290 nan 0.000 0.553 10 S N 0.652 116.278 115.700 -0.123 0.000 2.400 10 S HA -0.055 4.415 4.470 0.000 0.000 0.232 10 S C 2.258 176.800 174.600 -0.097 0.000 1.025 10 S CA 1.041 59.172 58.200 -0.115 0.000 0.993 10 S CB -0.365 62.781 63.200 -0.089 0.000 0.808 10 S HN 0.338 nan 8.310 nan 0.000 0.478 11 L N 0.107 121.276 121.223 -0.089 0.000 2.017 11 L HA -0.062 4.278 4.340 0.000 0.000 0.208 11 L C 2.659 179.493 176.870 -0.061 0.000 1.073 11 L CA 1.139 55.935 54.840 -0.074 0.000 0.745 11 L CB -0.689 41.316 42.059 -0.091 0.000 0.894 11 L HN 0.305 nan 8.230 nan 0.000 0.432 12 L N 0.073 121.250 121.223 -0.077 0.000 2.083 12 L HA -0.203 4.137 4.340 0.000 0.000 0.209 12 L C 2.501 179.328 176.870 -0.072 0.000 1.083 12 L CA 1.788 56.595 54.840 -0.056 0.000 0.752 12 L CB -0.522 41.483 42.059 -0.090 0.000 0.899 12 L HN 0.118 nan 8.230 nan 0.000 0.433 13 K N -0.646 119.684 120.400 -0.116 0.000 2.026 13 K HA -0.186 4.134 4.320 0.000 0.000 0.208 13 K C 2.108 178.668 176.600 -0.066 0.000 1.048 13 K CA 1.655 57.869 56.287 -0.121 0.000 0.929 13 K CB -0.193 32.213 32.500 -0.157 0.000 0.713 13 K HN 0.285 nan 8.250 nan 0.000 0.439 14 K N 0.637 121.004 120.400 -0.055 0.000 2.097 14 K HA -0.096 4.224 4.320 0.000 0.000 0.206 14 K C 2.090 178.688 176.600 -0.005 0.000 1.049 14 K CA 1.081 57.348 56.287 -0.034 0.000 0.933 14 K CB -0.068 32.409 32.500 -0.038 0.000 0.717 14 K HN -0.061 nan 8.250 nan 0.000 0.442 15 V N 1.638 121.561 119.914 0.014 0.000 2.295 15 V HA -0.228 3.892 4.120 0.000 0.000 0.246 15 V C 2.187 178.335 176.094 0.090 0.000 1.049 15 V CA 1.371 63.706 62.300 0.058 0.000 1.024 15 V CB -0.332 31.547 31.823 0.094 0.000 0.648 15 V HN 0.313 nan 8.190 nan 0.000 0.447 16 L N -0.327 120.946 121.223 0.084 0.000 2.141 16 L HA -0.083 4.257 4.340 0.000 0.000 0.209 16 L C 2.592 179.507 176.870 0.075 0.000 1.094 16 L CA 1.703 56.607 54.840 0.107 0.000 0.763 16 L CB -1.156 40.945 42.059 0.069 0.000 0.908 16 L HN 0.414 nan 8.230 nan 0.000 0.437 17 E N -0.296 119.926 120.200 0.037 0.000 2.204 17 E HA -0.114 4.236 4.350 0.000 0.000 0.194 17 E C 2.031 178.658 176.600 0.046 0.000 0.989 17 E CA 1.004 57.419 56.400 0.025 0.000 0.824 17 E CB 0.326 30.022 29.700 -0.006 0.000 0.756 17 E HN 0.420 nan 8.360 nan 0.000 0.477 18 A N 0.550 123.410 122.820 0.067 0.000 1.831 18 A HA -0.090 4.230 4.320 0.000 0.000 0.213 18 A C 2.467 180.163 177.584 0.185 0.000 1.223 18 A CA 1.149 53.255 52.037 0.116 0.000 0.604 18 A CB -0.832 18.244 19.000 0.127 0.000 0.878 18 A HN 0.112 nan 8.150 nan 0.000 0.450 19 V N 1.963 121.985 119.914 0.180 0.000 2.568 19 V HA -0.322 3.798 4.120 0.000 0.000 0.253 19 V C 2.549 178.735 176.094 0.152 0.000 1.072 19 V CA 2.472 64.879 62.300 0.180 0.000 1.084 19 V CB -1.150 30.738 31.823 0.110 0.000 0.676 19 V HN 0.856 nan 8.190 nan 0.000 0.469 20 K N 0.095 120.571 120.400 0.126 0.000 2.147 20 K HA -0.200 4.120 4.320 0.000 0.000 0.205 20 K C 1.481 178.136 176.600 0.092 0.000 1.049 20 K CA 2.008 58.358 56.287 0.106 0.000 0.936 20 K CB -0.312 32.242 32.500 0.091 0.000 0.722 20 K HN 0.340 nan 8.250 nan 0.000 0.446 21 D N 0.556 121.007 120.400 0.086 0.000 2.289 21 D HA -0.049 4.591 4.640 0.000 0.000 0.207 21 D C 1.692 178.039 176.300 0.078 0.000 0.966 21 D CA 0.500 54.536 54.000 0.060 0.000 0.868 21 D CB 0.201 41.015 40.800 0.024 0.000 0.943 21 D HN 0.193 nan 8.370 nan 0.000 0.514 22 L N -0.172 121.134 121.223 0.139 0.000 2.249 22 L HA 0.116 4.456 4.340 0.000 0.000 0.207 22 L C 0.160 177.138 176.870 0.179 0.000 1.090 22 L CA 0.745 55.701 54.840 0.193 0.000 0.802 22 L CB 0.615 42.873 42.059 0.331 0.000 0.947 22 L HN -0.308 nan 8.230 nan 0.000 0.453 23 V N 0.612 120.615 119.914 0.149 0.000 2.623 23 V HA 0.306 4.426 4.120 0.000 0.000 0.304 23 V C 0.409 176.561 176.094 0.097 0.000 1.054 23 V CA -0.769 61.603 62.300 0.120 0.000 0.882 23 V CB 1.680 33.563 31.823 0.101 0.000 1.002 23 V HN 0.141 nan 8.190 nan 0.000 0.424 24 N N 2.803 121.556 118.700 0.089 0.000 2.216 24 N HA -0.021 4.719 4.740 0.000 0.000 0.183 24 N C 0.082 175.643 175.510 0.086 0.000 1.017 24 N CA 1.184 54.283 53.050 0.083 0.000 0.861 24 N CB 0.351 38.883 38.487 0.074 0.000 0.986 24 N HN 0.977 nan 8.380 nan 0.000 0.428 25 D N -1.471 118.974 120.400 0.076 0.000 2.661 25 D HA 0.711 5.351 4.640 0.000 0.000 0.228 25 D C -1.356 174.966 176.300 0.037 0.000 1.210 25 D CA -0.942 53.103 54.000 0.074 0.000 0.826 25 D CB 2.067 42.914 40.800 0.078 0.000 1.542 25 D HN 0.106 nan 8.370 nan 0.000 0.447 26 A N 1.015 123.840 122.820 0.009 0.000 2.608 26 A HA 0.569 4.889 4.320 0.000 0.000 0.292 26 A C -1.544 175.981 177.584 -0.099 0.000 1.066 26 A CA -1.066 50.930 52.037 -0.069 0.000 0.676 26 A CB 1.298 20.199 19.000 -0.165 0.000 1.277 26 A HN 0.499 nan 8.150 nan 0.000 0.413 27 N N 0.413 119.056 118.700 -0.096 0.000 2.488 27 N HA 0.459 5.199 4.740 0.000 0.000 0.274 27 N C -1.497 173.898 175.510 -0.192 0.000 1.111 27 N CA 0.492 53.508 53.050 -0.057 0.000 0.974 27 N CB 0.458 38.926 38.487 -0.031 0.000 1.089 27 N HN 0.462 nan 8.380 nan 0.000 0.465 28 F N 1.259 121.171 119.950 -0.064 0.000 2.391 28 F HA 0.190 4.717 4.527 0.000 0.000 0.359 28 F C 0.630 176.316 175.800 -0.191 0.000 1.122 28 F CA -0.592 57.261 58.000 -0.246 0.000 1.120 28 F CB 0.926 39.738 39.000 -0.313 0.000 1.142 28 F HN 0.180 nan 8.300 nan 0.000 0.483 29 D N 3.550 123.913 120.400 -0.062 0.000 2.198 29 D HA 0.313 4.953 4.640 0.000 0.000 0.245 29 D C -0.834 175.499 176.300 0.055 0.000 1.079 29 D CA -0.040 53.970 54.000 0.018 0.000 0.854 29 D CB 1.619 42.443 40.800 0.040 0.000 1.148 29 D HN 0.349 nan 8.370 nan 0.000 0.456 30 C N 1.863 121.238 119.300 0.125 0.000 2.379 30 C HA 0.724 5.184 4.460 0.000 0.000 0.323 30 C C 0.518 175.596 174.990 0.147 0.000 1.262 30 C CA -0.663 58.475 59.018 0.199 0.000 1.581 30 C CB 0.494 28.363 27.740 0.215 0.000 2.221 30 C HN 0.723 nan 8.230 nan 0.000 0.497 31 S N 0.588 116.402 115.700 0.189 0.000 2.720 31 S HA 0.444 4.914 4.470 0.000 0.000 0.287 31 S C 0.505 175.231 174.600 0.210 0.000 1.168 31 S CA 0.162 58.449 58.200 0.144 0.000 0.832 31 S CB 1.230 64.487 63.200 0.094 0.000 1.166 31 S HN 0.693 nan 8.310 nan 0.000 0.493 32 T N 0.269 114.906 114.554 0.139 0.000 3.007 32 T HA -0.010 4.340 4.350 0.000 0.000 0.270 32 T C 1.395 176.093 174.700 -0.004 0.000 1.107 32 T CA 2.290 64.467 62.100 0.128 0.000 1.118 32 T CB -1.066 67.842 68.868 0.066 0.000 0.889 32 T HN 0.690 nan 8.240 nan 0.000 0.506 33 T N 0.119 114.669 114.554 -0.007 0.000 2.894 33 T HA 0.458 4.808 4.350 0.000 0.000 0.258 33 T C 0.933 175.549 174.700 -0.139 0.000 1.043 33 T CA 0.814 62.875 62.100 -0.065 0.000 1.141 33 T CB -0.089 68.774 68.868 -0.008 0.000 0.873 33 T HN 0.657 nan 8.240 nan 0.000 0.449 34 G N 0.093 108.871 108.800 -0.036 0.000 2.320 34 G HA2 0.401 4.361 3.960 0.000 0.000 0.296 34 G HA3 0.401 4.361 3.960 0.000 0.000 0.296 34 G C -2.113 172.983 174.900 0.326 0.000 1.306 34 G CA -1.016 44.111 45.100 0.044 0.000 0.836 34 G HN 0.053 nan 8.290 nan 0.000 0.517 35 F N 2.707 122.793 119.950 0.226 0.000 2.350 35 F HA 0.684 5.211 4.527 0.000 0.000 0.365 35 F C 0.744 176.674 175.800 0.215 0.000 1.122 35 F CA -0.553 57.596 58.000 0.249 0.000 1.139 35 F CB 0.938 40.138 39.000 0.332 0.000 1.220 35 F HN 0.685 nan 8.300 nan 0.000 0.499 36 S N 6.593 122.266 115.700 -0.046 0.000 2.751 36 S HA 0.902 5.372 4.470 0.000 0.000 0.310 36 S C -1.203 173.271 174.600 -0.210 0.000 1.128 36 S CA -0.828 57.314 58.200 -0.097 0.000 0.931 36 S CB 2.124 65.295 63.200 -0.049 0.000 1.177 36 S HN 0.883 nan 8.310 nan 0.000 0.530 37 L N 0.096 121.193 121.223 -0.210 0.000 2.592 37 L HA 0.543 4.883 4.340 0.000 0.000 0.258 37 L C -2.003 174.716 176.870 -0.251 0.000 0.926 37 L CA -0.235 54.428 54.840 -0.295 0.000 0.885 37 L CB 1.909 43.650 42.059 -0.530 0.000 1.380 37 L HN 0.981 nan 8.230 nan 0.000 0.415 38 Q N 3.542 123.182 119.800 -0.267 0.000 2.271 38 Q HA 0.835 5.175 4.340 0.000 0.000 0.268 38 Q C -1.908 173.987 176.000 -0.174 0.000 1.021 38 Q CA -0.400 55.206 55.803 -0.329 0.000 0.802 38 Q CB 2.454 30.790 28.738 -0.669 0.000 1.282 38 Q HN 0.882 nan 8.270 nan 0.000 0.431 39 A N 3.990 126.740 122.820 -0.117 0.000 2.604 39 A HA 0.689 5.009 4.320 0.000 0.000 0.295 39 A C -1.469 176.104 177.584 -0.019 0.000 1.067 39 A CA -0.685 51.328 52.037 -0.040 0.000 0.683 39 A CB 1.739 20.723 19.000 -0.026 0.000 1.281 39 A HN 0.743 nan 8.150 nan 0.000 0.407 40 M N 2.044 121.635 119.600 -0.016 0.000 2.598 40 M HA 0.325 4.805 4.480 0.000 0.000 0.317 40 M C -0.174 176.187 176.300 0.103 0.000 1.201 40 M CA -0.871 54.432 55.300 0.005 0.000 0.971 40 M CB 1.511 34.013 32.600 -0.163 0.000 1.657 40 M HN 0.957 nan 8.290 nan 0.000 0.470 41 D N 0.446 120.953 120.400 0.179 0.000 2.414 41 D HA 0.058 4.698 4.640 0.000 0.000 0.251 41 D C 0.866 177.319 176.300 0.255 0.000 1.252 41 D CA -0.105 54.028 54.000 0.222 0.000 0.999 41 D CB 0.415 41.392 40.800 0.296 0.000 1.093 41 D HN 0.703 nan 8.370 nan 0.000 0.515 42 S N -0.116 115.711 115.700 0.211 0.000 2.383 42 S HA -0.188 4.282 4.470 0.000 0.000 0.229 42 S C 1.838 176.533 174.600 0.159 0.000 1.030 42 S CA 1.260 59.565 58.200 0.176 0.000 1.002 42 S CB -0.621 62.646 63.200 0.111 0.000 0.829 42 S HN 0.453 nan 8.310 nan 0.000 0.467 43 S N 0.202 116.016 115.700 0.190 0.000 2.489 43 S HA 0.058 4.528 4.470 0.000 0.000 0.228 43 S C 0.140 174.854 174.600 0.190 0.000 0.995 43 S CA 0.602 58.885 58.200 0.138 0.000 0.934 43 S CB -0.425 62.883 63.200 0.180 0.000 0.771 43 S HN 0.707 nan 8.310 nan 0.000 0.522 44 H N -1.620 117.491 119.070 0.068 0.000 3.237 44 H HA -0.119 4.437 4.556 0.000 0.000 0.231 44 H C 1.023 176.363 175.328 0.020 0.000 1.148 44 H CA 0.653 56.728 56.048 0.045 0.000 1.155 44 H CB -2.233 27.550 29.762 0.035 0.000 1.210 44 H HN 0.264 nan 8.280 nan 0.000 0.317 45 V N -1.269 118.702 119.914 0.094 0.000 2.488 45 V HA 0.184 4.304 4.120 0.000 0.000 0.246 45 V C 1.635 177.677 176.094 -0.087 0.000 1.046 45 V CA 1.442 63.697 62.300 -0.074 0.000 1.053 45 V CB -0.078 31.563 31.823 -0.305 0.000 0.679 45 V HN 0.620 nan 8.190 nan 0.000 0.458 46 A N -0.341 122.479 122.820 0.001 0.000 2.384 46 A HA 0.828 5.148 4.320 0.000 0.000 0.312 46 A C -1.201 176.498 177.584 0.191 0.000 1.113 46 A CA -0.455 51.688 52.037 0.177 0.000 0.779 46 A CB 1.906 21.142 19.000 0.394 0.000 1.307 46 A HN 0.238 nan 8.150 nan 0.000 0.436 47 L N 1.459 122.808 121.223 0.210 0.000 2.422 47 L HA 0.792 5.132 4.340 0.000 0.000 0.264 47 L C -1.537 175.434 176.870 0.167 0.000 0.984 47 L CA -0.791 54.121 54.840 0.121 0.000 0.819 47 L CB 2.051 44.100 42.059 -0.017 0.000 1.330 47 L HN 0.662 nan 8.230 nan 0.000 0.410 48 V N 3.353 123.318 119.914 0.085 0.000 2.555 48 V HA 0.708 4.828 4.120 0.000 0.000 0.302 48 V C -0.766 175.288 176.094 -0.067 0.000 1.038 48 V CA -0.023 62.271 62.300 -0.009 0.000 0.887 48 V CB 2.101 33.926 31.823 0.005 0.000 0.991 48 V HN 0.808 nan 8.190 nan 0.000 0.434 49 S N 6.568 122.229 115.700 -0.065 0.000 2.659 49 S HA 0.677 5.147 4.470 0.000 0.000 0.312 49 S C -1.220 173.381 174.600 0.002 0.000 1.114 49 S CA -0.552 57.638 58.200 -0.017 0.000 1.063 49 S CB 1.153 64.424 63.200 0.120 0.000 0.996 49 S HN 0.919 nan 8.310 nan 0.000 0.478 50 L N 5.686 126.863 121.223 -0.077 0.000 2.329 50 L HA 0.916 5.256 4.340 0.000 0.000 0.279 50 L C -1.605 175.146 176.870 -0.197 0.000 1.014 50 L CA -0.624 54.147 54.840 -0.115 0.000 0.814 50 L CB 1.708 43.712 42.059 -0.092 0.000 1.257 50 L HN 0.668 nan 8.230 nan 0.000 0.424 51 L N 5.846 126.820 121.223 -0.415 0.000 2.476 51 L HA 0.589 4.929 4.340 0.000 0.000 0.269 51 L C -1.899 174.812 176.870 -0.265 0.000 0.965 51 L CA -0.225 54.367 54.840 -0.412 0.000 0.845 51 L CB 1.781 43.411 42.059 -0.715 0.000 1.259 51 L HN 0.596 nan 8.230 nan 0.000 0.403 52 L N 5.819 127.059 121.223 0.029 0.000 2.353 52 L HA 0.549 4.889 4.340 0.000 0.000 0.270 52 L C 0.137 177.163 176.870 0.260 0.000 1.003 52 L CA -0.686 54.244 54.840 0.151 0.000 0.862 52 L CB 1.252 43.542 42.059 0.385 0.000 1.221 52 L HN 0.622 nan 8.230 nan 0.000 0.430 53 R N 0.686 121.238 120.500 0.087 0.000 2.679 53 R HA 0.006 4.346 4.340 0.000 0.000 0.268 53 R C 1.502 177.875 176.300 0.122 0.000 1.044 53 R CA 0.326 56.459 56.100 0.054 0.000 1.105 53 R CB 0.769 31.065 30.300 -0.007 0.000 0.989 53 R HN 0.752 nan 8.270 nan 0.000 0.447 54 S N 1.750 117.351 115.700 -0.166 0.000 2.387 54 S HA -0.213 4.257 4.470 0.000 0.000 0.230 54 S C 1.145 175.728 174.600 -0.028 0.000 1.035 54 S CA 1.512 59.411 58.200 -0.501 0.000 1.014 54 S CB -0.213 62.411 63.200 -0.961 0.000 0.836 54 S HN 0.661 nan 8.310 nan 0.000 0.466 55 E N 1.775 121.963 120.200 -0.020 0.000 2.409 55 E HA 0.138 4.488 4.350 0.000 0.000 0.198 55 E C 1.942 178.570 176.600 0.047 0.000 1.024 55 E CA 0.730 57.145 56.400 0.025 0.000 0.861 55 E CB -0.897 28.802 29.700 -0.001 0.000 0.788 55 E HN 0.689 nan 8.360 nan 0.000 0.521 56 G N 0.116 108.939 108.800 0.038 0.000 2.464 56 G HA2 -0.055 3.905 3.960 0.000 0.000 0.217 56 G HA3 -0.055 3.905 3.960 0.000 0.000 0.217 56 G C 0.002 174.806 174.900 -0.159 0.000 1.138 56 G CA -0.210 44.822 45.100 -0.114 0.000 0.793 56 G HN 0.086 nan 8.290 nan 0.000 0.539 57 F N 0.676 120.653 119.950 0.045 0.000 2.396 57 F HA 0.316 4.843 4.527 0.000 0.000 0.343 57 F C 1.487 177.343 175.800 0.092 0.000 1.104 57 F CA -1.002 57.053 58.000 0.090 0.000 1.161 57 F CB 1.405 40.522 39.000 0.195 0.000 1.146 57 F HN 0.039 nan 8.300 nan 0.000 0.522 58 E N 1.338 121.684 120.200 0.243 0.000 2.204 58 E HA -0.245 4.105 4.350 0.000 0.000 0.195 58 E C -0.359 176.397 176.600 0.260 0.000 0.990 58 E CA 1.106 57.618 56.400 0.187 0.000 0.821 58 E CB 0.087 29.867 29.700 0.133 0.000 0.750 58 E HN 0.696 nan 8.360 nan 0.000 0.477 59 H N -1.561 117.616 119.070 0.179 0.000 3.017 59 H HA 0.246 4.802 4.556 0.000 0.000 0.340 59 H C -2.258 173.156 175.328 0.143 0.000 1.014 59 H CA -0.674 55.451 56.048 0.128 0.000 1.341 59 H CB 0.614 30.414 29.762 0.063 0.000 1.739 59 H HN -0.003 nan 8.280 nan 0.000 0.506 60 Y N 4.925 125.005 120.300 -0.367 0.000 2.326 60 Y HA 0.506 5.056 4.550 0.000 0.000 0.329 60 Y C -1.125 174.514 175.900 -0.435 0.000 0.973 60 Y CA -0.864 57.008 58.100 -0.380 0.000 1.162 60 Y CB 0.930 39.257 38.460 -0.222 0.000 1.147 60 Y HN 0.669 nan 8.280 nan 0.000 0.456 61 R N 4.862 124.964 120.500 -0.663 0.000 2.473 61 R HA 0.586 4.926 4.340 0.000 0.000 0.303 61 R C -2.181 173.881 176.300 -0.397 0.000 1.002 61 R CA -0.334 55.523 56.100 -0.405 0.000 0.884 61 R CB 0.920 31.020 30.300 -0.332 0.000 1.173 61 R HN 0.672 nan 8.270 nan 0.000 0.464 62 C N 6.213 125.375 119.300 -0.229 0.000 2.789 62 C HA 0.418 4.878 4.460 0.000 0.000 0.324 62 C C 0.468 175.434 174.990 -0.039 0.000 1.042 62 C CA -0.648 58.278 59.018 -0.153 0.000 1.396 62 C CB 0.169 27.833 27.740 -0.127 0.000 1.870 62 C HN 0.954 nan 8.230 nan 0.000 0.470 63 D N 2.559 122.933 120.400 -0.043 0.000 2.119 63 D HA -0.054 4.586 4.640 0.000 0.000 0.199 63 D C 0.931 177.231 176.300 0.001 0.000 0.987 63 D CA 1.382 55.372 54.000 -0.016 0.000 0.858 63 D CB 0.102 40.890 40.800 -0.020 0.000 1.008 63 D HN 0.655 nan 8.370 nan 0.000 0.450 64 R N 0.321 120.821 120.500 -0.001 0.000 2.674 64 R HA 0.399 4.739 4.340 0.000 0.000 0.266 64 R C -0.012 176.299 176.300 0.018 0.000 1.016 64 R CA -0.652 55.453 56.100 0.009 0.000 1.062 64 R CB 0.787 31.090 30.300 0.005 0.000 1.142 64 R HN 0.080 nan 8.270 nan 0.000 0.517 65 N N 1.255 119.970 118.700 0.025 0.000 2.483 65 N HA 0.151 4.891 4.740 0.000 0.000 0.264 65 N C -0.916 174.612 175.510 0.030 0.000 1.197 65 N CA -0.013 53.058 53.050 0.035 0.000 0.927 65 N CB 0.395 38.901 38.487 0.032 0.000 1.065 65 N HN 0.205 nan 8.380 nan 0.000 0.461 66 L N -0.996 120.252 121.223 0.042 0.000 2.466 66 L HA 0.671 5.011 4.340 0.000 0.000 0.258 66 L C -0.795 176.109 176.870 0.056 0.000 0.973 66 L CA -0.801 54.062 54.840 0.039 0.000 0.826 66 L CB 1.974 44.052 42.059 0.032 0.000 1.372 66 L HN 0.175 nan 8.230 nan 0.000 0.409 67 S N 2.662 118.389 115.700 0.046 0.000 2.473 67 S HA 0.827 5.297 4.470 0.000 0.000 0.307 67 S C -0.579 174.066 174.600 0.076 0.000 1.094 67 S CA -0.554 57.679 58.200 0.055 0.000 1.070 67 S CB 1.338 64.547 63.200 0.016 0.000 1.019 67 S HN 0.668 nan 8.310 nan 0.000 0.480 68 M N 2.859 122.536 119.600 0.128 0.000 2.046 68 M HA 0.357 4.837 4.480 0.000 0.000 0.309 68 M C 0.390 176.799 176.300 0.183 0.000 0.935 68 M CA -0.593 54.797 55.300 0.151 0.000 0.915 68 M CB 1.551 34.269 32.600 0.197 0.000 1.474 68 M HN 0.762 nan 8.290 nan 0.000 0.415 69 G N 4.824 113.697 108.800 0.121 0.000 2.358 69 G HA2 0.590 4.550 3.960 0.000 0.000 0.273 69 G HA3 0.590 4.550 3.960 0.000 0.000 0.273 69 G C -0.530 174.466 174.900 0.160 0.000 1.215 69 G CA -0.338 44.831 45.100 0.114 0.000 0.910 69 G HN 0.652 nan 8.290 nan 0.000 0.467 70 M N 2.359 122.086 119.600 0.211 0.000 2.457 70 M HA 0.218 4.698 4.480 0.000 0.000 0.300 70 M C -0.394 176.029 176.300 0.205 0.000 1.141 70 M CA -0.969 54.480 55.300 0.248 0.000 0.901 70 M CB 2.455 35.296 32.600 0.402 0.000 1.687 70 M HN 0.489 nan 8.290 nan 0.000 0.449 71 N N 3.382 122.187 118.700 0.176 0.000 2.399 71 N HA 0.135 4.875 4.740 0.000 0.000 0.259 71 N C 0.503 176.119 175.510 0.176 0.000 1.160 71 N CA 0.143 53.281 53.050 0.146 0.000 0.946 71 N CB 0.675 39.236 38.487 0.123 0.000 1.156 71 N HN 0.744 nan 8.380 nan 0.000 0.489 72 L N 2.930 124.254 121.223 0.168 0.000 2.191 72 L HA -0.079 4.261 4.340 0.000 0.000 0.212 72 L C 2.275 179.231 176.870 0.143 0.000 1.103 72 L CA 1.186 56.136 54.840 0.183 0.000 0.769 72 L CB -0.390 41.764 42.059 0.159 0.000 0.908 72 L HN 0.575 nan 8.230 nan 0.000 0.438 73 G N -0.028 108.842 108.800 0.117 0.000 2.404 73 G HA2 -0.233 3.728 3.960 0.000 0.000 0.215 73 G HA3 -0.233 3.728 3.960 0.000 0.000 0.215 73 G C 1.377 176.340 174.900 0.106 0.000 1.174 73 G CA 0.524 45.682 45.100 0.096 0.000 0.780 73 G HN 0.305 nan 8.290 nan 0.000 0.537 74 N N 0.201 118.977 118.700 0.126 0.000 2.084 74 N HA -0.073 4.667 4.740 0.000 0.000 0.190 74 N C 2.071 177.687 175.510 0.177 0.000 1.030 74 N CA 1.124 54.262 53.050 0.147 0.000 0.849 74 N CB -0.452 38.127 38.487 0.153 0.000 1.012 74 N HN 0.326 nan 8.380 nan 0.000 0.423 75 M N 0.078 119.794 119.600 0.194 0.000 2.159 75 M HA -0.115 4.365 4.480 0.000 0.000 0.263 75 M C 2.116 178.443 176.300 0.046 0.000 1.063 75 M CA 1.264 56.673 55.300 0.182 0.000 1.110 75 M CB -0.052 32.676 32.600 0.214 0.000 1.374 75 M HN 0.080 nan 8.290 nan 0.000 0.411 76 S N 0.208 115.944 115.700 0.061 0.000 2.383 76 S HA -0.132 4.338 4.470 0.000 0.000 0.227 76 S C 1.738 176.341 174.600 0.004 0.000 1.026 76 S CA 1.317 59.526 58.200 0.014 0.000 0.981 76 S CB -0.142 63.082 63.200 0.040 0.000 0.818 76 S HN 0.521 nan 8.310 nan 0.000 0.472 77 K N 0.286 120.718 120.400 0.053 0.000 2.097 77 K HA 0.024 4.344 4.320 0.000 0.000 0.205 77 K C 2.204 178.847 176.600 0.071 0.000 1.050 77 K CA 1.370 57.697 56.287 0.067 0.000 0.938 77 K CB -0.204 32.360 32.500 0.106 0.000 0.718 77 K HN 0.455 nan 8.250 nan 0.000 0.442 78 M N 0.512 120.168 119.600 0.094 0.000 2.156 78 M HA -0.093 4.387 4.480 0.000 0.000 0.264 78 M C 2.061 178.271 176.300 -0.151 0.000 1.067 78 M CA 1.379 56.711 55.300 0.053 0.000 1.131 78 M CB -0.226 32.544 32.600 0.285 0.000 1.368 78 M HN 0.098 nan 8.290 nan 0.000 0.416 79 L N 0.019 121.136 121.223 -0.176 0.000 2.275 79 L HA -0.158 4.182 4.340 0.000 0.000 0.215 79 L C 2.478 179.131 176.870 -0.360 0.000 1.119 79 L CA 0.882 55.517 54.840 -0.342 0.000 0.790 79 L CB -0.575 41.299 42.059 -0.309 0.000 0.919 79 L HN 0.324 nan 8.230 nan 0.000 0.443 80 K N -0.115 120.162 120.400 -0.206 0.000 2.211 80 K HA -0.162 4.158 4.320 0.000 0.000 0.203 80 K C 2.025 178.517 176.600 -0.180 0.000 1.050 80 K CA 1.232 57.425 56.287 -0.156 0.000 0.945 80 K CB -0.047 32.414 32.500 -0.066 0.000 0.732 80 K HN 0.372 nan 8.250 nan 0.000 0.451 81 C N 0.830 120.005 119.300 -0.208 0.000 2.468 81 C HA 0.202 4.662 4.460 0.000 0.000 0.277 81 C C 1.393 176.218 174.990 -0.275 0.000 1.400 81 C CA -0.247 58.684 59.018 -0.145 0.000 1.770 81 C CB -0.859 26.852 27.740 -0.048 0.000 1.905 81 C HN 0.476 nan 8.230 nan 0.000 0.519 82 A N 0.771 123.162 122.820 -0.714 0.000 2.351 82 A HA 0.540 4.860 4.320 0.000 0.000 0.257 82 A C 0.680 178.002 177.584 -0.438 0.000 1.087 82 A CA 0.439 51.928 52.037 -0.914 0.000 0.798 82 A CB -0.022 17.901 19.000 -1.794 0.000 1.033 82 A HN 0.489 nan 8.150 nan 0.000 0.488 83 G N -0.161 108.468 108.800 -0.284 0.000 2.476 83 G HA2 0.331 4.291 3.960 0.000 0.000 0.286 83 G HA3 0.331 4.291 3.960 0.000 0.000 0.286 83 G C 0.417 175.211 174.900 -0.176 0.000 1.177 83 G CA -0.328 44.670 45.100 -0.170 0.000 0.870 83 G HN 0.863 nan 8.290 nan 0.000 0.528 84 N N 0.035 118.658 118.700 -0.129 0.000 2.205 84 N HA -0.125 4.615 4.740 0.000 0.000 0.186 84 N C 0.924 176.377 175.510 -0.094 0.000 1.015 84 N CA 1.051 54.033 53.050 -0.113 0.000 0.862 84 N CB 0.223 38.660 38.487 -0.083 0.000 0.986 84 N HN 0.483 nan 8.380 nan 0.000 0.429 85 D N 0.320 120.674 120.400 -0.076 0.000 2.350 85 D HA 0.013 4.653 4.640 0.000 0.000 0.213 85 D C -0.258 176.013 176.300 -0.049 0.000 1.031 85 D CA 0.411 54.379 54.000 -0.054 0.000 0.861 85 D CB 0.039 40.817 40.800 -0.036 0.000 0.926 85 D HN 0.195 nan 8.370 nan 0.000 0.520 86 D N 0.796 121.154 120.400 -0.070 0.000 2.423 86 D HA 0.121 4.761 4.640 0.000 0.000 0.238 86 D C 0.520 176.804 176.300 -0.028 0.000 1.142 86 D CA 0.139 54.112 54.000 -0.045 0.000 0.884 86 D CB 1.364 42.116 40.800 -0.081 0.000 1.199 86 D HN 0.035 nan 8.370 nan 0.000 0.438 87 I N 2.700 123.284 120.570 0.025 0.000 2.312 87 I HA 0.188 4.358 4.170 0.000 0.000 0.291 87 I C 0.262 176.439 176.117 0.099 0.000 1.031 87 I CA -0.337 60.989 61.300 0.043 0.000 1.293 87 I CB 0.561 38.589 38.000 0.046 0.000 1.403 87 I HN 0.055 nan 8.210 nan 0.000 0.484 88 I N 6.055 126.680 120.570 0.091 0.000 2.353 88 I HA 0.309 4.479 4.170 0.000 0.000 0.293 88 I C -0.111 176.095 176.117 0.148 0.000 0.992 88 I CA -0.179 61.224 61.300 0.173 0.000 1.268 88 I CB 1.461 39.524 38.000 0.106 0.000 1.387 88 I HN 0.481 nan 8.210 nan 0.000 0.478 89 T N 6.925 121.578 114.554 0.165 0.000 2.812 89 T HA 0.566 4.916 4.350 0.000 0.000 0.282 89 T C -0.199 174.569 174.700 0.113 0.000 0.990 89 T CA -0.394 61.772 62.100 0.109 0.000 0.960 89 T CB 1.406 70.319 68.868 0.075 0.000 0.948 89 T HN 0.262 nan 8.240 nan 0.000 0.438 90 I N 3.426 124.022 120.570 0.043 0.000 2.321 90 I HA 0.427 4.597 4.170 0.000 0.000 0.291 90 I C 0.130 176.197 176.117 -0.083 0.000 0.998 90 I CA -0.682 60.631 61.300 0.021 0.000 1.227 90 I CB 1.090 39.045 38.000 -0.076 0.000 1.368 90 I HN 0.315 nan 8.210 nan 0.000 0.466 91 K N 5.522 125.858 120.400 -0.107 0.000 2.345 91 K HA 0.859 5.179 4.320 0.000 0.000 0.255 91 K C -1.104 175.415 176.600 -0.134 0.000 0.934 91 K CA -0.722 55.498 56.287 -0.112 0.000 0.801 91 K CB 2.674 35.120 32.500 -0.090 0.000 1.137 91 K HN 0.691 nan 8.250 nan 0.000 0.424 92 A N 2.756 125.513 122.820 -0.106 0.000 2.437 92 A HA 0.334 4.654 4.320 0.000 0.000 0.293 92 A C -1.468 176.077 177.584 -0.065 0.000 1.038 92 A CA -0.919 51.064 52.037 -0.089 0.000 0.708 92 A CB 0.933 19.893 19.000 -0.067 0.000 1.251 92 A HN 0.635 nan 8.150 nan 0.000 0.409 93 D N 1.907 122.273 120.400 -0.058 0.000 2.304 93 D HA 0.273 4.913 4.640 0.000 0.000 0.250 93 D C -0.647 175.633 176.300 -0.033 0.000 1.107 93 D CA 0.271 54.245 54.000 -0.044 0.000 0.885 93 D CB 1.188 41.963 40.800 -0.041 0.000 1.192 93 D HN 0.433 nan 8.370 nan 0.000 0.436 94 D N 0.675 121.059 120.400 -0.027 0.000 2.451 94 D HA 0.303 4.943 4.640 0.000 0.000 0.254 94 D C 1.163 177.454 176.300 -0.015 0.000 1.204 94 D CA 0.608 54.598 54.000 -0.018 0.000 0.896 94 D CB 0.205 40.995 40.800 -0.016 0.000 1.136 94 D HN 0.603 nan 8.370 nan 0.000 0.499 95 G N 1.663 110.456 108.800 -0.011 0.000 2.473 95 G HA2 -0.065 3.895 3.960 0.000 0.000 0.289 95 G HA3 -0.065 3.895 3.960 0.000 0.000 0.289 95 G C 0.010 174.902 174.900 -0.014 0.000 1.084 95 G CA 0.231 45.326 45.100 -0.010 0.000 1.215 95 G HN 0.616 nan 8.290 nan 0.000 0.527 96 S N -0.336 115.355 115.700 -0.015 0.000 2.533 96 S HA 0.537 5.007 4.470 0.000 0.000 0.271 96 S C 0.401 174.990 174.600 -0.018 0.000 1.143 96 S CA 0.186 58.374 58.200 -0.021 0.000 0.891 96 S CB 1.140 64.321 63.200 -0.032 0.000 1.105 96 S HN 0.674 nan 8.310 nan 0.000 0.468 97 D N 1.785 122.175 120.400 -0.016 0.000 2.344 97 D HA 0.124 4.764 4.640 0.000 0.000 0.242 97 D C 0.554 176.843 176.300 -0.019 0.000 1.159 97 D CA 0.065 54.059 54.000 -0.010 0.000 0.859 97 D CB -0.399 40.399 40.800 -0.004 0.000 0.925 97 D HN 0.467 nan 8.370 nan 0.000 0.510 98 T N -3.689 110.842 114.554 -0.040 0.000 2.909 98 T HA 0.580 4.930 4.350 0.000 0.000 0.299 98 T C -0.824 173.808 174.700 -0.114 0.000 1.073 98 T CA -1.023 61.035 62.100 -0.069 0.000 0.999 98 T CB 2.118 70.941 68.868 -0.075 0.000 1.098 98 T HN -0.046 nan 8.240 nan 0.000 0.477 99 V N 1.435 121.233 119.914 -0.194 0.000 2.680 99 V HA 0.755 4.875 4.120 0.000 0.000 0.309 99 V C -0.721 175.062 176.094 -0.518 0.000 1.052 99 V CA -0.275 61.829 62.300 -0.326 0.000 0.908 99 V CB 2.258 33.866 31.823 -0.359 0.000 1.001 99 V HN 1.207 nan 8.190 nan 0.000 0.431 100 T N 7.310 121.580 114.554 -0.474 0.000 2.794 100 T HA 0.603 4.953 4.350 0.000 0.000 0.280 100 T C -0.831 173.615 174.700 -0.424 0.000 0.987 100 T CA 0.139 61.995 62.100 -0.407 0.000 0.993 100 T CB 0.650 69.399 68.868 -0.199 0.000 0.939 100 T HN 0.450 nan 8.240 nan 0.000 0.449 101 F N 3.424 123.321 119.950 -0.088 0.000 2.426 101 F HA 0.536 5.063 4.527 0.000 0.000 0.348 101 F C 0.277 175.855 175.800 -0.369 0.000 1.124 101 F CA -1.265 56.632 58.000 -0.173 0.000 1.008 101 F CB 1.428 40.329 39.000 -0.166 0.000 1.139 101 F HN 0.098 nan 8.300 nan 0.000 0.452 102 M N 4.538 124.097 119.600 -0.068 0.000 2.227 102 M HA 0.412 4.892 4.480 0.000 0.000 0.335 102 M C -1.293 175.037 176.300 0.051 0.000 1.053 102 M CA -0.700 54.532 55.300 -0.112 0.000 0.973 102 M CB 1.389 33.988 32.600 -0.002 0.000 1.623 102 M HN 0.300 nan 8.290 nan 0.000 0.434 103 F N 1.924 121.918 119.950 0.073 0.000 2.427 103 F HA 0.489 5.016 4.527 0.000 0.000 0.348 103 F C 0.356 176.173 175.800 0.029 0.000 1.125 103 F CA -1.086 56.925 58.000 0.019 0.000 0.989 103 F CB 0.992 39.978 39.000 -0.023 0.000 1.165 103 F HN 0.479 nan 8.300 nan 0.000 0.442 104 E N 1.395 121.711 120.200 0.194 0.000 2.199 104 E HA 0.395 4.745 4.350 0.000 0.000 0.265 104 E C -0.600 176.045 176.600 0.075 0.000 0.882 104 E CA -0.764 55.703 56.400 0.111 0.000 0.759 104 E CB 2.149 31.894 29.700 0.075 0.000 1.148 104 E HN 0.565 nan 8.360 nan 0.000 0.412 105 S N 2.165 117.901 115.700 0.061 0.000 2.579 105 S HA 0.106 4.576 4.470 0.000 0.000 0.275 105 S C -1.865 172.750 174.600 0.025 0.000 1.345 105 S CA -1.026 57.195 58.200 0.035 0.000 1.031 105 S CB 0.952 64.171 63.200 0.032 0.000 0.892 105 S HN 0.249 nan 8.310 nan 0.000 0.529 106 P HA -0.091 nan 4.420 nan 0.000 0.218 106 P C 1.394 178.700 177.300 0.010 0.000 1.146 106 P CA 1.582 64.688 63.100 0.010 0.000 0.813 106 P CB -0.239 31.463 31.700 0.003 0.000 0.778 107 T N -6.170 108.391 114.554 0.011 0.000 3.107 107 T HA 0.112 4.462 4.350 0.000 0.000 0.249 107 T C 0.846 175.554 174.700 0.013 0.000 1.096 107 T CA -0.002 62.104 62.100 0.010 0.000 1.012 107 T CB -0.498 68.376 68.868 0.009 0.000 0.977 107 T HN -0.082 nan 8.240 nan 0.000 0.527 108 Q N 0.815 120.626 119.800 0.019 0.000 2.362 108 Q HA -0.187 4.153 4.340 0.000 0.000 0.220 108 Q C 0.637 176.651 176.000 0.023 0.000 0.713 108 Q CA 1.414 57.230 55.803 0.022 0.000 1.345 108 Q CB -2.230 26.517 28.738 0.015 0.000 1.570 108 Q HN 0.847 nan 8.270 nan 0.000 0.701 109 D N 0.196 120.610 120.400 0.022 0.000 2.310 109 D HA -0.040 4.600 4.640 0.000 0.000 0.212 109 D C 0.525 176.843 176.300 0.030 0.000 0.965 109 D CA 1.533 55.546 54.000 0.022 0.000 0.879 109 D CB 0.120 40.930 40.800 0.018 0.000 0.921 109 D HN 0.390 nan 8.370 nan 0.000 0.510 110 K N 0.370 120.794 120.400 0.040 0.000 2.541 110 K HA 0.509 4.829 4.320 0.000 0.000 0.250 110 K C -1.654 174.989 176.600 0.072 0.000 0.950 110 K CA -0.654 55.667 56.287 0.056 0.000 0.805 110 K CB 1.196 33.732 32.500 0.060 0.000 1.166 110 K HN 0.027 nan 8.250 nan 0.000 0.430 111 I N 3.352 123.966 120.570 0.073 0.000 2.466 111 I HA 0.626 4.796 4.170 0.000 0.000 0.289 111 I C -0.764 175.409 176.117 0.094 0.000 1.026 111 I CA -1.098 60.248 61.300 0.078 0.000 1.078 111 I CB 2.157 40.184 38.000 0.045 0.000 1.249 111 I HN 0.879 nan 8.210 nan 0.000 0.429 112 A N 4.806 127.703 122.820 0.128 0.000 2.350 112 A HA 0.642 4.962 4.320 0.000 0.000 0.324 112 A C -1.226 176.379 177.584 0.036 0.000 1.118 112 A CA -0.475 51.654 52.037 0.155 0.000 0.783 112 A CB 1.409 20.620 19.000 0.352 0.000 1.236 112 A HN 0.678 nan 8.150 nan 0.000 0.457 113 D N 1.852 122.276 120.400 0.041 0.000 2.505 113 D HA 0.504 5.144 4.640 0.000 0.000 0.250 113 D C -1.856 174.425 176.300 -0.031 0.000 1.164 113 D CA -0.041 53.942 54.000 -0.028 0.000 0.870 113 D CB 0.693 41.457 40.800 -0.060 0.000 1.160 113 D HN 0.190 nan 8.370 nan 0.000 0.549 114 F N 2.439 122.241 119.950 -0.247 0.000 2.402 114 F HA 0.285 4.812 4.527 0.000 0.000 0.355 114 F C 0.676 176.401 175.800 -0.125 0.000 1.123 114 F CA -0.686 57.240 58.000 -0.123 0.000 1.021 114 F CB 1.558 40.529 39.000 -0.049 0.000 1.160 114 F HN 0.064 nan 8.300 nan 0.000 0.451 115 E N 5.218 125.395 120.200 -0.038 0.000 2.113 115 E HA 0.302 4.652 4.350 0.000 0.000 0.273 115 E C -0.689 175.883 176.600 -0.046 0.000 0.924 115 E CA -0.384 55.959 56.400 -0.094 0.000 0.764 115 E CB 2.478 32.117 29.700 -0.100 0.000 1.104 115 E HN 0.636 nan 8.360 nan 0.000 0.406 116 M N 2.712 122.262 119.600 -0.084 0.000 2.436 116 M HA 0.258 4.738 4.480 0.000 0.000 0.331 116 M C -0.546 175.744 176.300 -0.018 0.000 1.135 116 M CA -0.814 54.489 55.300 0.005 0.000 0.987 116 M CB 1.250 33.910 32.600 0.101 0.000 1.687 116 M HN -0.016 nan 8.290 nan 0.000 0.445 117 K N 4.575 124.987 120.400 0.021 0.000 2.322 117 K HA 0.340 4.660 4.320 0.000 0.000 0.283 117 K C -0.426 176.197 176.600 0.038 0.000 1.042 117 K CA -0.042 56.255 56.287 0.017 0.000 0.958 117 K CB 0.475 32.990 32.500 0.025 0.000 0.984 117 K HN 0.733 nan 8.250 nan 0.000 0.473 118 L N 2.812 124.052 121.223 0.028 0.000 2.540 118 L HA 0.440 4.780 4.340 0.000 0.000 0.215 118 L C 0.751 177.653 176.870 0.054 0.000 1.204 118 L CA -0.518 54.352 54.840 0.051 0.000 0.841 118 L CB 0.207 42.289 42.059 0.039 0.000 1.420 118 L HN 0.621 nan 8.230 nan 0.000 0.519 119 M N -1.469 118.167 119.600 0.061 0.000 2.578 119 M HA 0.466 4.946 4.480 0.000 0.000 0.276 119 M C -2.119 174.208 176.300 0.045 0.000 1.245 119 M CA -0.927 54.404 55.300 0.051 0.000 0.871 119 M CB 2.228 34.864 32.600 0.061 0.000 1.722 119 M HN 0.122 nan 8.290 nan 0.000 0.473 120 D N 2.651 123.071 120.400 0.034 0.000 2.280 120 D HA 0.641 5.281 4.640 0.000 0.000 0.243 120 D C -0.936 175.378 176.300 0.024 0.000 1.129 120 D CA 0.253 54.268 54.000 0.024 0.000 0.848 120 D CB 1.167 41.977 40.800 0.017 0.000 1.107 120 D HN 0.541 nan 8.370 nan 0.000 0.471 121 I N 1.524 122.104 120.570 0.018 0.000 2.436 121 I HA 0.133 4.303 4.170 0.000 0.000 0.289 121 I C -0.207 175.905 176.117 -0.008 0.000 1.010 121 I CA -0.810 60.497 61.300 0.013 0.000 1.098 121 I CB 1.964 39.975 38.000 0.017 0.000 1.266 121 I HN 0.064 nan 8.210 nan 0.000 0.434 122 D N 5.482 125.880 120.400 -0.003 0.000 2.435 122 D HA 0.089 4.729 4.640 0.000 0.000 0.230 122 D C 0.234 176.516 176.300 -0.030 0.000 1.215 122 D CA 0.145 54.135 54.000 -0.016 0.000 0.947 122 D CB 0.687 41.487 40.800 0.001 0.000 1.048 122 D HN 0.556 nan 8.370 nan 0.000 0.512 123 S N 2.145 117.796 115.700 -0.082 0.000 2.560 123 S HA 0.046 4.516 4.470 0.000 0.000 0.284 123 S C 0.439 174.980 174.600 -0.099 0.000 1.327 123 S CA -0.446 57.676 58.200 -0.130 0.000 1.055 123 S CB 1.644 64.627 63.200 -0.362 0.000 0.868 123 S HN 0.457 nan 8.310 nan 0.000 0.506 124 E N 1.459 121.649 120.200 -0.017 0.000 3.303 124 E HA 0.174 4.524 4.350 0.000 0.000 0.215 124 E C -0.772 175.878 176.600 0.083 0.000 1.181 124 E CA -0.405 56.000 56.400 0.008 0.000 0.998 124 E CB 0.173 29.873 29.700 0.001 0.000 1.312 124 E HN 0.823 nan 8.360 nan 0.000 0.412 125 H N 2.194 121.223 119.070 -0.068 0.000 2.764 125 H HA 0.224 4.780 4.556 0.000 0.000 0.341 125 H C -0.029 175.248 175.328 -0.085 0.000 1.072 125 H CA -0.194 55.806 56.048 -0.081 0.000 1.444 125 H CB 1.072 30.794 29.762 -0.066 0.000 1.458 125 H HN 0.247 nan 8.280 nan 0.000 0.572 126 L N 1.877 123.082 121.223 -0.030 0.000 2.334 126 L HA 0.364 4.704 4.340 0.000 0.000 0.276 126 L C 0.807 177.619 176.870 -0.098 0.000 1.014 126 L CA -0.924 53.869 54.840 -0.078 0.000 0.815 126 L CB 1.790 43.768 42.059 -0.136 0.000 1.268 126 L HN 0.687 nan 8.230 nan 0.000 0.428 127 G N 3.438 112.197 108.800 -0.070 0.000 2.338 127 G HA2 0.559 4.519 3.960 0.000 0.000 0.295 127 G HA3 0.559 4.519 3.960 0.000 0.000 0.295 127 G C -0.458 174.390 174.900 -0.087 0.000 1.132 127 G CA -0.309 44.752 45.100 -0.064 0.000 0.922 127 G HN 0.454 nan 8.290 nan 0.000 0.427 128 I N 3.916 124.423 120.570 -0.105 0.000 2.354 128 I HA 0.200 4.370 4.170 0.000 0.000 0.286 128 I C -1.875 174.216 176.117 -0.044 0.000 1.007 128 I CA -1.683 59.553 61.300 -0.107 0.000 1.167 128 I CB 1.883 39.758 38.000 -0.208 0.000 1.320 128 I HN 0.309 nan 8.210 nan 0.000 0.458 129 P HA 0.086 nan 4.420 nan 0.000 0.271 129 P C -0.753 176.545 177.300 -0.005 0.000 1.216 129 P CA -0.264 62.822 63.100 -0.024 0.000 0.776 129 P CB 0.491 32.167 31.700 -0.039 0.000 0.881 130 D N 1.403 121.803 120.400 -0.001 0.000 2.393 130 D HA 0.423 5.063 4.640 0.000 0.000 0.232 130 D C -0.499 175.790 176.300 -0.019 0.000 1.192 130 D CA 0.030 54.041 54.000 0.018 0.000 0.882 130 D CB 0.083 40.893 40.800 0.016 0.000 1.038 130 D HN 0.381 nan 8.370 nan 0.000 0.499 131 A N 3.432 126.218 122.820 -0.057 0.000 2.309 131 A HA 0.625 4.945 4.320 0.000 0.000 0.317 131 A C -0.330 177.165 177.584 -0.149 0.000 1.134 131 A CA -0.738 51.189 52.037 -0.183 0.000 0.866 131 A CB 1.088 19.852 19.000 -0.395 0.000 1.329 131 A HN 0.452 nan 8.150 nan 0.000 0.477 132 E N 0.256 120.362 120.200 -0.156 0.000 2.055 132 E HA 0.481 4.831 4.350 0.000 0.000 0.274 132 E C -1.695 174.848 176.600 -0.096 0.000 0.949 132 E CA -0.135 56.247 56.400 -0.031 0.000 0.775 132 E CB -0.052 29.650 29.700 0.004 0.000 1.097 132 E HN 0.398 nan 8.360 nan 0.000 0.404 133 Y N 2.375 122.651 120.300 -0.040 0.000 2.336 133 Y HA 0.094 4.644 4.550 0.000 0.000 0.331 133 Y C 1.547 177.463 175.900 0.027 0.000 1.211 133 Y CA 0.327 58.379 58.100 -0.080 0.000 1.346 133 Y CB 0.678 39.085 38.460 -0.088 0.000 1.271 133 Y HN 0.692 nan 8.280 nan 0.000 0.538 134 H N -0.411 118.726 119.070 0.111 0.000 2.421 134 H HA -0.004 4.552 4.556 0.000 0.000 0.298 134 H C 0.064 175.425 175.328 0.055 0.000 1.087 134 H CA 0.870 56.953 56.048 0.058 0.000 1.330 134 H CB 0.360 30.146 29.762 0.040 0.000 1.388 134 H HN 0.324 nan 8.280 nan 0.000 0.526 135 S N 0.120 115.931 115.700 0.185 0.000 2.547 135 S HA 0.498 4.968 4.470 0.000 0.000 0.281 135 S C -0.866 173.756 174.600 0.036 0.000 1.118 135 S CA -0.711 57.542 58.200 0.089 0.000 0.947 135 S CB 2.011 65.249 63.200 0.064 0.000 1.053 135 S HN 0.110 nan 8.310 nan 0.000 0.482 136 I N 2.518 123.087 120.570 -0.002 0.000 2.499 136 I HA 0.483 4.653 4.170 0.000 0.000 0.288 136 I C -1.138 174.941 176.117 -0.064 0.000 1.048 136 I CA -0.855 60.410 61.300 -0.058 0.000 1.062 136 I CB 2.037 40.005 38.000 -0.054 0.000 1.238 136 I HN 0.236 nan 8.210 nan 0.000 0.426 137 V N 6.321 126.178 119.914 -0.095 0.000 2.448 137 V HA 0.506 4.626 4.120 0.000 0.000 0.295 137 V C -0.202 175.825 176.094 -0.113 0.000 1.025 137 V CA -0.606 61.650 62.300 -0.073 0.000 0.859 137 V CB 2.078 33.882 31.823 -0.033 0.000 0.988 137 V HN 0.655 nan 8.190 nan 0.000 0.431 138 R N 5.815 126.266 120.500 -0.082 0.000 2.437 138 R HA 0.865 5.205 4.340 0.000 0.000 0.310 138 R C -0.707 175.558 176.300 -0.058 0.000 0.955 138 R CA -0.407 55.634 56.100 -0.098 0.000 0.851 138 R CB 1.524 31.776 30.300 -0.079 0.000 1.161 138 R HN 0.914 nan 8.270 nan 0.000 0.446 139 M N 1.511 121.070 119.600 -0.068 0.000 2.721 139 M HA 0.602 5.082 4.480 0.000 0.000 0.271 139 M C -2.787 173.508 176.300 -0.007 0.000 1.259 139 M CA -2.549 52.740 55.300 -0.017 0.000 0.835 139 M CB 2.347 34.959 32.600 0.021 0.000 1.689 139 M HN 0.193 nan 8.290 nan 0.000 0.470 140 P HA 0.112 nan 4.420 nan 0.000 0.268 140 P C 0.422 177.770 177.300 0.080 0.000 1.204 140 P CA 0.079 63.204 63.100 0.042 0.000 0.768 140 P CB 0.889 32.613 31.700 0.040 0.000 0.842 141 S N 2.421 118.186 115.700 0.108 0.000 2.370 141 S HA -0.149 4.321 4.470 0.000 0.000 0.226 141 S C 2.191 176.911 174.600 0.200 0.000 1.033 141 S CA 1.455 59.781 58.200 0.210 0.000 1.011 141 S CB -1.703 61.668 63.200 0.286 0.000 0.852 141 S HN 0.522 nan 8.310 nan 0.000 0.457 142 G N 1.447 110.317 108.800 0.115 0.000 2.422 142 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 142 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 142 G C 1.428 176.354 174.900 0.044 0.000 1.146 142 G CA 1.022 46.162 45.100 0.066 0.000 0.769 142 G HN 0.590 nan 8.290 nan 0.000 0.547 143 E N 0.063 120.297 120.200 0.056 0.000 2.106 143 E HA -0.084 4.266 4.350 0.000 0.000 0.192 143 E C 1.930 178.543 176.600 0.022 0.000 0.984 143 E CA 0.475 56.892 56.400 0.028 0.000 0.806 143 E CB -0.504 29.218 29.700 0.037 0.000 0.750 143 E HN 0.319 nan 8.360 nan 0.000 0.458 144 F N 0.300 120.201 119.950 -0.082 0.000 2.186 144 F HA -0.031 4.496 4.527 0.000 0.000 0.299 144 F C 2.434 178.168 175.800 -0.110 0.000 1.090 144 F CA 1.493 59.412 58.000 -0.134 0.000 1.307 144 F CB -0.802 38.155 39.000 -0.072 0.000 1.019 144 F HN 0.076 nan 8.300 nan 0.000 0.489 145 S N 0.128 115.749 115.700 -0.132 0.000 2.368 145 S HA -0.159 4.311 4.470 0.000 0.000 0.224 145 S C 2.240 176.702 174.600 -0.230 0.000 1.029 145 S CA 1.318 59.393 58.200 -0.209 0.000 0.988 145 S CB -0.223 62.944 63.200 -0.055 0.000 0.838 145 S HN 0.480 nan 8.310 nan 0.000 0.462 146 R N 0.256 120.660 120.500 -0.161 0.000 2.073 146 R HA 0.124 4.464 4.340 0.000 0.000 0.229 146 R C 2.316 178.505 176.300 -0.186 0.000 1.120 146 R CA 1.517 57.533 56.100 -0.140 0.000 0.967 146 R CB -0.450 29.797 30.300 -0.087 0.000 0.862 146 R HN 0.438 nan 8.270 nan 0.000 0.436 147 I N 0.368 120.788 120.570 -0.249 0.000 2.127 147 I HA -0.394 3.776 4.170 0.000 0.000 0.241 147 I C 2.355 178.284 176.117 -0.314 0.000 1.075 147 I CA 1.286 62.407 61.300 -0.299 0.000 1.334 147 I CB -0.379 37.335 38.000 -0.476 0.000 1.040 147 I HN 0.282 nan 8.210 nan 0.000 0.405 148 C N 0.392 119.421 119.300 -0.452 0.000 2.432 148 C HA -0.172 4.287 4.460 0.000 0.000 0.277 148 C C 2.847 177.690 174.990 -0.245 0.000 1.249 148 C CA 0.863 59.649 59.018 -0.386 0.000 1.725 148 C CB -0.965 26.428 27.740 -0.578 0.000 2.028 148 C HN 0.459 nan 8.230 nan 0.000 0.477 149 K N 0.877 121.139 120.400 -0.229 0.000 2.026 149 K HA -0.173 4.147 4.320 0.000 0.000 0.208 149 K C 1.524 178.054 176.600 -0.116 0.000 1.048 149 K CA 1.941 58.134 56.287 -0.156 0.000 0.929 149 K CB -0.215 32.202 32.500 -0.137 0.000 0.713 149 K HN 0.387 nan 8.250 nan 0.000 0.439 150 D N 0.931 121.264 120.400 -0.112 0.000 2.097 150 D HA -0.155 4.485 4.640 0.000 0.000 0.195 150 D C 2.021 178.283 176.300 -0.063 0.000 0.989 150 D CA 1.058 55.011 54.000 -0.078 0.000 0.827 150 D CB -0.230 40.528 40.800 -0.070 0.000 0.966 150 D HN 0.224 nan 8.370 nan 0.000 0.456 151 L N 1.092 122.272 121.223 -0.072 0.000 2.083 151 L HA -0.152 4.188 4.340 0.000 0.000 0.209 151 L C 2.409 179.258 176.870 -0.036 0.000 1.083 151 L CA 1.310 56.127 54.840 -0.038 0.000 0.752 151 L CB -0.559 41.487 42.059 -0.021 0.000 0.899 151 L HN 0.080 nan 8.230 nan 0.000 0.433 152 S N -1.093 114.571 115.700 -0.060 0.000 2.507 152 S HA -0.107 4.363 4.470 0.000 0.000 0.235 152 S C 1.901 176.474 174.600 -0.045 0.000 0.988 152 S CA 0.823 58.991 58.200 -0.054 0.000 0.944 152 S CB -0.355 62.797 63.200 -0.080 0.000 0.762 152 S HN 0.515 nan 8.310 nan 0.000 0.526 153 S N 0.255 115.929 115.700 -0.043 0.000 2.593 153 S HA 0.273 4.743 4.470 0.000 0.000 0.217 153 S C 1.339 175.925 174.600 -0.023 0.000 0.966 153 S CA -0.215 57.964 58.200 -0.035 0.000 0.914 153 S CB -0.307 62.871 63.200 -0.036 0.000 0.776 153 S HN 0.462 nan 8.310 nan 0.000 0.523 154 I N 0.770 121.329 120.570 -0.018 0.000 3.565 154 I HA 0.412 4.582 4.170 0.000 0.000 0.287 154 I C 1.342 177.457 176.117 -0.003 0.000 1.193 154 I CA 0.722 62.017 61.300 -0.008 0.000 1.402 154 I CB -0.779 37.220 38.000 -0.002 0.000 1.284 154 I HN 0.460 nan 8.210 nan 0.000 0.454 155 G N -0.102 108.697 108.800 -0.002 0.000 2.788 155 G HA2 0.395 4.355 3.960 0.000 0.000 0.293 155 G HA3 0.395 4.355 3.960 0.000 0.000 0.293 155 G C -0.702 174.200 174.900 0.004 0.000 1.392 155 G CA -0.139 44.964 45.100 0.005 0.000 0.810 155 G HN -0.077 nan 8.290 nan 0.000 0.508 156 D N -0.658 119.750 120.400 0.013 0.000 2.423 156 D HA 0.186 4.826 4.640 0.000 0.000 0.212 156 D C 0.602 176.928 176.300 0.043 0.000 1.060 156 D CA 0.918 54.928 54.000 0.017 0.000 0.872 156 D CB 0.822 41.633 40.800 0.019 0.000 1.012 156 D HN 0.247 nan 8.370 nan 0.000 0.503 157 T N 0.339 114.923 114.554 0.050 0.000 2.856 157 T HA 0.498 4.848 4.350 0.000 0.000 0.283 157 T C -0.703 174.050 174.700 0.088 0.000 1.008 157 T CA -0.591 61.553 62.100 0.073 0.000 0.997 157 T CB 2.988 71.886 68.868 0.050 0.000 0.992 157 T HN -0.262 nan 8.240 nan 0.000 0.454 158 V N 3.470 123.467 119.914 0.138 0.000 2.531 158 V HA 0.607 4.727 4.120 0.000 0.000 0.301 158 V C -0.901 175.304 176.094 0.184 0.000 1.034 158 V CA -0.581 61.825 62.300 0.176 0.000 0.865 158 V CB 1.681 33.647 31.823 0.238 0.000 0.995 158 V HN 0.730 nan 8.190 nan 0.000 0.424 159 V N 8.388 128.381 119.914 0.131 0.000 2.364 159 V HA 0.464 4.584 4.120 0.000 0.000 0.272 159 V C 0.122 176.270 176.094 0.090 0.000 1.036 159 V CA -0.251 62.096 62.300 0.078 0.000 0.880 159 V CB 1.313 33.152 31.823 0.027 0.000 0.991 159 V HN 0.695 nan 8.190 nan 0.000 0.460 160 I N 5.436 126.070 120.570 0.107 0.000 2.328 160 I HA 0.390 4.560 4.170 0.000 0.000 0.287 160 I C 0.183 176.265 176.117 -0.059 0.000 1.012 160 I CA 0.030 61.319 61.300 -0.019 0.000 1.195 160 I CB 1.431 39.515 38.000 0.140 0.000 1.350 160 I HN 0.672 nan 8.210 nan 0.000 0.464 161 S N 5.702 121.316 115.700 -0.144 0.000 2.502 161 S HA 0.740 5.210 4.470 0.000 0.000 0.304 161 S C -0.703 173.827 174.600 -0.117 0.000 1.097 161 S CA -0.727 57.420 58.200 -0.089 0.000 1.045 161 S CB 1.998 65.163 63.200 -0.057 0.000 1.019 161 S HN 0.236 nan 8.310 nan 0.000 0.481 162 V N 3.317 123.191 119.914 -0.067 0.000 2.409 162 V HA 0.760 4.880 4.120 0.000 0.000 0.291 162 V C 0.548 176.625 176.094 -0.027 0.000 1.020 162 V CA -0.274 61.992 62.300 -0.058 0.000 0.848 162 V CB 0.965 32.764 31.823 -0.039 0.000 0.990 162 V HN 1.190 nan 8.190 nan 0.000 0.430 163 T N 0.959 115.497 114.554 -0.028 0.000 2.645 163 T HA 0.424 4.774 4.350 0.000 0.000 0.273 163 T C 0.767 175.459 174.700 -0.013 0.000 0.960 163 T CA -0.365 61.724 62.100 -0.017 0.000 1.051 163 T CB 1.655 70.513 68.868 -0.017 0.000 1.366 163 T HN 0.611 nan 8.240 nan 0.000 0.536 164 K N -0.067 120.326 120.400 -0.010 0.000 2.486 164 K HA 0.088 4.408 4.320 0.000 0.000 0.194 164 K C 0.806 177.402 176.600 -0.006 0.000 1.033 164 K CA 0.636 56.919 56.287 -0.008 0.000 1.004 164 K CB 0.061 32.557 32.500 -0.007 0.000 0.798 164 K HN 0.364 nan 8.250 nan 0.000 0.495 165 E N 1.162 121.358 120.200 -0.007 0.000 2.479 165 E HA 0.153 4.503 4.350 0.000 0.000 0.193 165 E C 0.780 177.378 176.600 -0.003 0.000 1.049 165 E CA 0.584 56.982 56.400 -0.004 0.000 0.870 165 E CB 0.839 30.537 29.700 -0.003 0.000 0.944 165 E HN 0.543 nan 8.360 nan 0.000 0.492 166 G N 0.040 108.835 108.800 -0.008 0.000 2.331 166 G HA2 -0.147 3.813 3.960 0.000 0.000 0.479 166 G HA3 -0.147 3.813 3.960 0.000 0.000 0.479 166 G C -1.395 173.484 174.900 -0.034 0.000 1.262 166 G CA -0.372 44.724 45.100 -0.008 0.000 1.029 166 G HN 0.126 nan 8.290 nan 0.000 0.487 167 V N 0.617 120.505 119.914 -0.043 0.000 2.384 167 V HA 0.792 4.912 4.120 0.000 0.000 0.287 167 V C 0.112 176.086 176.094 -0.201 0.000 1.020 167 V CA -0.219 61.992 62.300 -0.149 0.000 0.850 167 V CB 1.162 32.887 31.823 -0.163 0.000 0.987 167 V HN 1.001 nan 8.190 nan 0.000 0.436 168 K N 5.989 126.227 120.400 -0.271 0.000 2.206 168 K HA 0.587 4.907 4.320 0.000 0.000 0.264 168 K C -1.654 174.748 176.600 -0.330 0.000 0.967 168 K CA -0.458 55.719 56.287 -0.184 0.000 0.844 168 K CB 1.201 33.662 32.500 -0.065 0.000 1.099 168 K HN 0.577 nan 8.250 nan 0.000 0.441 169 F N 2.642 122.630 119.950 0.064 0.000 2.402 169 F HA 0.341 4.868 4.527 0.000 0.000 0.355 169 F C -0.047 175.785 175.800 0.053 0.000 1.123 169 F CA -0.511 57.534 58.000 0.075 0.000 1.021 169 F CB 1.979 41.028 39.000 0.083 0.000 1.160 169 F HN 0.516 nan 8.300 nan 0.000 0.451 170 S N 1.374 117.187 115.700 0.189 0.000 2.549 170 S HA 0.865 5.335 4.470 0.000 0.000 0.280 170 S C -0.805 173.856 174.600 0.101 0.000 1.109 170 S CA -0.705 57.567 58.200 0.120 0.000 0.905 170 S CB 2.257 65.499 63.200 0.071 0.000 1.081 170 S HN 0.573 nan 8.310 nan 0.000 0.477 171 T N 0.069 114.667 114.554 0.073 0.000 2.841 171 T HA 0.821 5.171 4.350 0.000 0.000 0.296 171 T C -1.726 172.996 174.700 0.036 0.000 1.166 171 T CA -0.177 61.956 62.100 0.055 0.000 1.007 171 T CB 1.500 70.398 68.868 0.051 0.000 1.253 171 T HN 1.692 nan 8.240 nan 0.000 0.511 172 A N 0.762 123.598 122.820 0.027 0.000 2.517 172 A HA 0.904 5.224 4.320 0.000 0.000 0.297 172 A C -0.212 177.380 177.584 0.014 0.000 1.050 172 A CA -0.055 51.993 52.037 0.019 0.000 0.694 172 A CB 1.514 20.524 19.000 0.017 0.000 1.277 172 A HN 1.319 nan 8.150 nan 0.000 0.400 173 G N -0.286 108.520 108.800 0.010 0.000 2.749 173 G HA2 0.508 4.468 3.960 0.000 0.000 0.300 173 G HA3 0.508 4.468 3.960 0.000 0.000 0.300 173 G C -0.403 174.500 174.900 0.004 0.000 1.352 173 G CA -0.085 45.019 45.100 0.006 0.000 0.789 173 G HN 0.391 nan 8.290 nan 0.000 0.509 174 D N -0.107 120.295 120.400 0.002 0.000 2.133 174 D HA -0.190 4.450 4.640 0.000 0.000 0.192 174 D C 2.444 178.745 176.300 0.001 0.000 1.001 174 D CA 1.945 55.946 54.000 0.001 0.000 0.844 174 D CB -0.097 40.703 40.800 -0.001 0.000 0.944 174 D HN 0.490 nan 8.370 nan 0.000 0.447 175 I N -2.554 118.016 120.570 -0.000 0.000 3.001 175 I HA 0.203 4.373 4.170 0.000 0.000 0.268 175 I C 1.012 177.130 176.117 0.001 0.000 1.267 175 I CA 0.850 62.150 61.300 -0.000 0.000 1.472 175 I CB 0.089 38.088 38.000 -0.003 0.000 1.089 175 I HN 0.050 nan 8.210 nan 0.000 0.468 176 G N 0.813 109.615 108.800 0.003 0.000 2.339 176 G HA2 0.193 4.153 3.960 0.000 0.000 0.275 176 G HA3 0.193 4.153 3.960 0.000 0.000 0.275 176 G C -0.602 174.303 174.900 0.008 0.000 1.323 176 G CA -0.188 44.915 45.100 0.005 0.000 0.927 176 G HN 0.445 nan 8.290 nan 0.000 0.486 177 T N -2.186 112.374 114.554 0.011 0.000 2.942 177 T HA 1.002 5.352 4.350 0.000 0.000 0.289 177 T C -0.131 174.580 174.700 0.019 0.000 1.044 177 T CA 0.332 62.441 62.100 0.016 0.000 1.023 177 T CB 1.906 70.784 68.868 0.016 0.000 1.123 177 T HN 2.463 nan 8.240 nan 0.000 0.512 178 A N 1.948 124.784 122.820 0.027 0.000 2.566 178 A HA 0.763 5.083 4.320 0.000 0.000 0.297 178 A C -1.332 176.283 177.584 0.051 0.000 1.059 178 A CA -1.122 50.934 52.037 0.033 0.000 0.691 178 A CB 1.230 20.245 19.000 0.025 0.000 1.282 178 A HN 1.318 nan 8.150 nan 0.000 0.401 179 N N 0.295 119.030 118.700 0.058 0.000 2.324 179 N HA 0.676 5.416 4.740 0.000 0.000 0.285 179 N C -1.587 173.982 175.510 0.098 0.000 1.076 179 N CA -0.529 52.572 53.050 0.086 0.000 0.864 179 N CB 1.231 39.758 38.487 0.067 0.000 1.632 179 N HN 0.474 nan 8.380 nan 0.000 0.478 180 I N 1.404 122.070 120.570 0.159 0.000 2.418 180 I HA 0.437 4.607 4.170 0.000 0.000 0.287 180 I C -0.786 175.464 176.117 0.223 0.000 1.008 180 I CA -1.280 60.123 61.300 0.171 0.000 1.104 180 I CB 1.947 40.046 38.000 0.165 0.000 1.264 180 I HN 0.297 nan 8.210 nan 0.000 0.438 181 V N 7.324 127.323 119.914 0.142 0.000 2.398 181 V HA 0.463 4.583 4.120 0.000 0.000 0.286 181 V C 0.006 176.171 176.094 0.119 0.000 1.026 181 V CA -0.492 61.876 62.300 0.112 0.000 0.868 181 V CB 1.746 33.605 31.823 0.059 0.000 0.982 181 V HN 0.486 nan 8.190 nan 0.000 0.443 182 L N 5.828 127.132 121.223 0.134 0.000 2.334 182 L HA 0.733 5.073 4.340 0.000 0.000 0.276 182 L C -0.222 176.691 176.870 0.070 0.000 1.014 182 L CA -0.695 54.217 54.840 0.120 0.000 0.815 182 L CB 2.074 44.244 42.059 0.185 0.000 1.268 182 L HN 0.606 nan 8.230 nan 0.000 0.428 183 R N 1.226 121.757 120.500 0.053 0.000 2.771 183 R HA 0.412 4.752 4.340 0.000 0.000 0.274 183 R C -1.194 175.123 176.300 0.029 0.000 0.987 183 R CA -0.870 55.249 56.100 0.033 0.000 0.908 183 R CB 1.856 32.171 30.300 0.025 0.000 1.213 183 R HN 0.480 nan 8.270 nan 0.000 0.468 184 Q N 1.105 120.917 119.800 0.020 0.000 2.392 184 Q HA 0.099 4.439 4.340 0.000 0.000 0.262 184 Q C -0.191 175.818 176.000 0.014 0.000 1.003 184 Q CA -0.099 55.714 55.803 0.016 0.000 0.888 184 Q CB 0.647 29.391 28.738 0.010 0.000 1.260 184 Q HN 0.306 nan 8.270 nan 0.000 0.435 185 N N -0.170 118.538 118.700 0.013 0.000 2.434 185 N HA 0.092 4.832 4.740 0.000 0.000 0.266 185 N C 0.563 176.078 175.510 0.008 0.000 1.223 185 N CA 0.011 53.068 53.050 0.012 0.000 0.972 185 N CB 0.981 39.475 38.487 0.012 0.000 1.207 185 N HN 0.405 nan 8.380 nan 0.000 0.525 186 T N -0.775 113.783 114.554 0.007 0.000 2.778 186 T HA -0.081 4.269 4.350 0.000 0.000 0.269 186 T C 0.518 175.220 174.700 0.005 0.000 1.050 186 T CA 1.932 64.035 62.100 0.005 0.000 1.137 186 T CB -0.387 68.484 68.868 0.005 0.000 0.860 186 T HN 0.815 nan 8.240 nan 0.000 0.468 187 T N -2.205 112.352 114.554 0.005 0.000 2.816 187 T HA 0.557 4.907 4.350 0.000 0.000 0.299 187 T C -1.118 173.585 174.700 0.005 0.000 1.230 187 T CA -0.913 61.189 62.100 0.004 0.000 1.007 187 T CB 1.891 70.761 68.868 0.003 0.000 1.289 187 T HN -0.230 nan 8.240 nan 0.000 0.508 188 V N 3.105 123.021 119.914 0.004 0.000 2.288 188 V HA 0.320 4.440 4.120 0.000 0.000 0.266 188 V C 0.342 176.438 176.094 0.004 0.000 1.048 188 V CA -0.311 61.992 62.300 0.004 0.000 0.842 188 V CB 0.452 32.277 31.823 0.003 0.000 1.064 188 V HN 1.049 nan 8.190 nan 0.000 0.472 189 D N 3.568 123.971 120.400 0.005 0.000 2.395 189 D HA 0.131 4.771 4.640 0.000 0.000 0.213 189 D C 0.271 176.574 176.300 0.005 0.000 1.110 189 D CA -0.121 53.882 54.000 0.004 0.000 0.835 189 D CB 0.587 41.389 40.800 0.004 0.000 0.965 189 D HN 0.652 nan 8.370 nan 0.000 0.505 190 K N -1.850 118.553 120.400 0.006 0.000 2.685 190 K HA 0.289 4.609 4.320 0.000 0.000 0.290 190 K C -2.850 173.755 176.600 0.008 0.000 1.018 190 K CA -1.204 55.086 56.287 0.006 0.000 0.860 190 K CB 0.786 33.290 32.500 0.006 0.000 1.498 190 K HN -0.448 nan 8.250 nan 0.000 0.390 191 P HA -0.263 nan 4.420 nan 0.000 0.214 191 P C 1.090 178.397 177.300 0.013 0.000 1.163 191 P CA 1.571 64.677 63.100 0.011 0.000 0.889 191 P CB 0.138 31.845 31.700 0.012 0.000 0.790 192 E N -0.396 119.812 120.200 0.013 0.000 2.219 192 E HA -0.236 4.114 4.350 0.000 0.000 0.198 192 E C 0.531 177.141 176.600 0.017 0.000 0.998 192 E CA 1.292 57.702 56.400 0.016 0.000 0.818 192 E CB -0.346 29.361 29.700 0.013 0.000 0.741 192 E HN 0.206 nan 8.360 nan 0.000 0.477 193 D N -0.373 120.036 120.400 0.014 0.000 2.349 193 D HA 0.095 4.735 4.640 0.000 0.000 0.214 193 D C -0.177 176.131 176.300 0.013 0.000 1.063 193 D CA 0.282 54.291 54.000 0.015 0.000 0.847 193 D CB 0.609 41.416 40.800 0.012 0.000 0.933 193 D HN 0.134 nan 8.370 nan 0.000 0.513 194 A N 1.269 124.096 122.820 0.012 0.000 3.037 194 A HA 0.306 4.627 4.320 0.000 0.000 0.272 194 A C 0.198 177.787 177.584 0.008 0.000 1.723 194 A CA -0.093 51.949 52.037 0.007 0.000 1.413 194 A CB -0.962 18.041 19.000 0.005 0.000 1.112 194 A HN 0.122 nan 8.150 nan 0.000 0.606 195 I N 2.132 122.709 120.570 0.012 0.000 2.411 195 I HA 0.274 4.444 4.170 0.000 0.000 0.284 195 I C -0.845 175.277 176.117 0.008 0.000 1.012 195 I CA -0.592 60.718 61.300 0.016 0.000 1.119 195 I CB 1.942 39.961 38.000 0.033 0.000 1.261 195 I HN 0.099 nan 8.210 nan 0.000 0.448 196 V N 7.767 127.679 119.914 -0.003 0.000 2.448 196 V HA 0.492 4.612 4.120 0.000 0.000 0.295 196 V C -0.096 175.991 176.094 -0.011 0.000 1.025 196 V CA -0.413 61.882 62.300 -0.008 0.000 0.859 196 V CB 2.066 33.878 31.823 -0.018 0.000 0.988 196 V HN 0.476 nan 8.190 nan 0.000 0.431 197 I N 4.339 124.905 120.570 -0.006 0.000 2.448 197 I HA 0.414 4.585 4.170 0.000 0.000 0.281 197 I C -0.111 176.002 176.117 -0.007 0.000 1.027 197 I CA -0.323 60.972 61.300 -0.008 0.000 1.111 197 I CB 1.657 39.656 38.000 -0.001 0.000 1.236 197 I HN 0.586 nan 8.210 nan 0.000 0.452 198 E N 6.800 126.994 120.200 -0.009 0.000 2.174 198 E HA 0.455 4.805 4.350 0.000 0.000 0.282 198 E C -0.579 176.027 176.600 0.009 0.000 0.992 198 E CA -0.593 55.806 56.400 -0.001 0.000 0.803 198 E CB 1.996 31.696 29.700 -0.000 0.000 1.090 198 E HN 0.340 nan 8.360 nan 0.000 0.396 199 M N 4.521 124.128 119.600 0.011 0.000 2.007 199 M HA 0.239 4.719 4.480 0.000 0.000 0.285 199 M C -0.570 175.739 176.300 0.015 0.000 0.893 199 M CA -0.345 54.965 55.300 0.017 0.000 0.925 199 M CB 0.732 33.335 32.600 0.005 0.000 1.568 199 M HN 0.476 nan 8.290 nan 0.000 0.414 200 N N 2.067 120.784 118.700 0.029 0.000 2.251 200 N HA 0.049 4.789 4.740 0.000 0.000 0.181 200 N C -0.425 175.067 175.510 -0.030 0.000 1.019 200 N CA 0.805 53.859 53.050 0.008 0.000 0.862 200 N CB 0.565 39.070 38.487 0.030 0.000 0.992 200 N HN 0.632 nan 8.380 nan 0.000 0.429 201 E N -0.202 119.983 120.200 -0.025 0.000 2.331 201 E HA 0.393 4.743 4.350 0.000 0.000 0.275 201 E C -2.796 173.802 176.600 -0.004 0.000 0.895 201 E CA -1.937 54.416 56.400 -0.079 0.000 0.753 201 E CB 2.847 32.373 29.700 -0.290 0.000 1.216 201 E HN -0.099 nan 8.360 nan 0.000 0.434 202 P HA 0.054 nan 4.420 nan 0.000 0.269 202 P C -1.041 176.288 177.300 0.047 0.000 1.209 202 P CA -0.033 63.074 63.100 0.012 0.000 0.776 202 P CB 0.622 32.319 31.700 -0.004 0.000 0.876 203 V N 1.250 121.195 119.914 0.051 0.000 3.130 203 V HA 0.734 4.854 4.120 0.000 0.000 0.310 203 V C -0.421 175.694 176.094 0.035 0.000 1.158 203 V CA -0.563 61.781 62.300 0.074 0.000 1.029 203 V CB 2.311 34.200 31.823 0.109 0.000 1.057 203 V HN 0.505 nan 8.190 nan 0.000 0.436 204 S N 2.141 117.860 115.700 0.033 0.000 2.481 204 S HA 0.669 5.139 4.470 0.000 0.000 0.262 204 S C -1.600 172.988 174.600 -0.020 0.000 1.061 204 S CA -0.376 57.827 58.200 0.004 0.000 1.039 204 S CB 0.242 63.437 63.200 -0.009 0.000 1.170 204 S HN 0.611 nan 8.310 nan 0.000 0.437 205 L N 2.642 123.844 121.223 -0.034 0.000 2.371 205 L HA 0.684 5.024 4.340 0.000 0.000 0.262 205 L C -0.193 176.465 176.870 -0.354 0.000 1.006 205 L CA -0.920 53.789 54.840 -0.219 0.000 0.818 205 L CB 2.533 44.431 42.059 -0.270 0.000 1.354 205 L HN 0.486 nan 8.230 nan 0.000 0.415 206 S N 0.951 116.337 115.700 -0.524 0.000 2.475 206 S HA 0.790 5.260 4.470 0.000 0.000 0.298 206 S C -1.026 173.191 174.600 -0.638 0.000 1.119 206 S CA -0.396 57.583 58.200 -0.369 0.000 1.085 206 S CB 0.978 64.070 63.200 -0.180 0.000 1.028 206 S HN 0.251 nan 8.310 nan 0.000 0.489 207 F N 0.629 120.628 119.950 0.082 0.000 2.599 207 F HA 0.637 5.164 4.527 0.000 0.000 0.311 207 F C 0.202 176.056 175.800 0.090 0.000 1.076 207 F CA -1.183 56.872 58.000 0.092 0.000 0.937 207 F CB 1.280 40.356 39.000 0.126 0.000 1.282 207 F HN 0.588 nan 8.300 nan 0.000 0.460 208 A N 2.514 125.525 122.820 0.318 0.000 2.396 208 A HA 0.424 4.744 4.320 0.000 0.000 0.279 208 A C 0.874 178.578 177.584 0.199 0.000 1.165 208 A CA -0.255 51.931 52.037 0.248 0.000 0.824 208 A CB -0.027 19.184 19.000 0.351 0.000 1.100 208 A HN 0.972 nan 8.150 nan 0.000 0.516 209 L N 2.069 123.349 121.223 0.095 0.000 2.191 209 L HA -0.177 4.163 4.340 0.000 0.000 0.212 209 L C 2.713 179.520 176.870 -0.106 0.000 1.103 209 L CA 1.664 56.501 54.840 -0.005 0.000 0.769 209 L CB -0.323 41.723 42.059 -0.022 0.000 0.908 209 L HN 0.950 nan 8.230 nan 0.000 0.438 210 R N -0.626 119.806 120.500 -0.114 0.000 2.105 210 R HA -0.229 4.111 4.340 0.000 0.000 0.239 210 R C 2.160 178.202 176.300 -0.430 0.000 1.135 210 R CA 1.830 57.770 56.100 -0.266 0.000 0.967 210 R CB -0.277 29.839 30.300 -0.307 0.000 0.861 210 R HN 0.292 nan 8.270 nan 0.000 0.442 211 Y N -0.452 119.670 120.300 -0.296 0.000 2.286 211 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 211 Y C 2.399 177.602 175.900 -1.162 0.000 1.124 211 Y CA 0.808 58.556 58.100 -0.586 0.000 1.178 211 Y CB -0.060 38.147 38.460 -0.421 0.000 1.010 211 Y HN -0.013 nan 8.280 nan 0.000 0.536 212 M N 0.058 119.283 119.600 -0.624 0.000 2.080 212 M HA -0.245 4.235 4.480 0.000 0.000 0.260 212 M C 1.610 177.654 176.300 -0.426 0.000 1.068 212 M CA 1.397 56.385 55.300 -0.520 0.000 1.109 212 M CB -1.196 31.289 32.600 -0.192 0.000 1.342 212 M HN 0.282 nan 8.290 nan 0.000 0.405 213 N N 0.125 118.613 118.700 -0.353 0.000 2.348 213 N HA -0.111 4.629 4.740 0.000 0.000 0.185 213 N C 1.888 177.252 175.510 -0.243 0.000 1.019 213 N CA 1.243 54.131 53.050 -0.271 0.000 0.880 213 N CB -0.230 38.122 38.487 -0.225 0.000 0.965 213 N HN 0.328 nan 8.380 nan 0.000 0.437 214 S N -0.328 115.178 115.700 -0.324 0.000 2.377 214 S HA 0.023 4.493 4.470 0.000 0.000 0.223 214 S C 1.542 176.053 174.600 -0.148 0.000 1.030 214 S CA 0.351 58.423 58.200 -0.214 0.000 0.970 214 S CB -0.172 62.905 63.200 -0.205 0.000 0.830 214 S HN 0.127 nan 8.310 nan 0.000 0.473 215 F N 2.762 122.489 119.950 -0.373 0.000 2.202 215 F HA -0.023 4.504 4.527 0.000 0.000 0.301 215 F C 2.781 178.353 175.800 -0.380 0.000 1.082 215 F CA 1.315 58.824 58.000 -0.818 0.000 1.313 215 F CB -1.951 36.700 39.000 -0.583 0.000 1.024 215 F HN 0.373 nan 8.300 nan 0.000 0.495 216 T N -2.755 111.813 114.554 0.023 0.000 3.155 216 T HA -0.087 4.263 4.350 0.000 0.000 0.264 216 T C 1.673 176.319 174.700 -0.089 0.000 1.160 216 T CA 0.473 62.589 62.100 0.026 0.000 1.075 216 T CB -0.221 68.627 68.868 -0.033 0.000 0.921 216 T HN -0.003 nan 8.240 nan 0.000 0.533 217 K N 1.362 121.702 120.400 -0.100 0.000 2.362 217 K HA 0.267 4.587 4.320 0.000 0.000 0.200 217 K C 2.119 178.650 176.600 -0.115 0.000 1.046 217 K CA 0.888 57.128 56.287 -0.078 0.000 0.952 217 K CB -0.527 31.956 32.500 -0.029 0.000 0.753 217 K HN 0.576 nan 8.250 nan 0.000 0.466 218 A N 0.514 123.188 122.820 -0.243 0.000 2.251 218 A HA 0.006 4.326 4.320 0.000 0.000 0.209 218 A C 1.918 179.176 177.584 -0.544 0.000 1.187 218 A CA 0.634 52.436 52.037 -0.393 0.000 0.823 218 A CB -0.435 18.269 19.000 -0.494 0.000 0.846 218 A HN 0.160 nan 8.150 nan 0.000 0.486 219 T N 1.915 116.246 114.554 -0.371 0.000 2.649 219 T HA -0.138 4.212 4.350 0.000 0.000 0.268 219 T C -0.203 174.480 174.700 -0.030 0.000 1.036 219 T CA 2.126 64.163 62.100 -0.105 0.000 1.157 219 T CB -1.035 67.838 68.868 0.008 0.000 0.861 219 T HN 0.543 nan 8.240 nan 0.000 0.445 220 P HA 0.037 nan 4.420 nan 0.000 0.228 220 P C 1.439 178.733 177.300 -0.010 0.000 1.151 220 P CA 0.751 63.838 63.100 -0.021 0.000 0.770 220 P CB -0.257 31.424 31.700 -0.033 0.000 0.786 221 L N -1.361 119.850 121.223 -0.020 0.000 2.156 221 L HA 0.002 4.342 4.340 0.000 0.000 0.208 221 L C 1.454 178.360 176.870 0.061 0.000 1.095 221 L CA 0.924 55.771 54.840 0.012 0.000 0.770 221 L CB -0.191 41.873 42.059 0.010 0.000 0.914 221 L HN 0.061 nan 8.230 nan 0.000 0.439 222 S N -2.057 113.710 115.700 0.112 0.000 2.570 222 S HA 0.233 4.703 4.470 0.000 0.000 0.270 222 S C 0.252 174.929 174.600 0.127 0.000 1.149 222 S CA -0.699 57.577 58.200 0.125 0.000 0.837 222 S CB 1.461 64.765 63.200 0.172 0.000 1.124 222 S HN 0.004 nan 8.310 nan 0.000 0.465 223 E N 1.145 121.394 120.200 0.082 0.000 2.435 223 E HA 0.149 4.499 4.350 0.000 0.000 0.195 223 E C 0.088 176.729 176.600 0.067 0.000 1.029 223 E CA 0.638 57.078 56.400 0.068 0.000 0.865 223 E CB 0.369 30.093 29.700 0.039 0.000 0.833 223 E HN 0.564 nan 8.360 nan 0.000 0.510 224 T N -0.061 114.530 114.554 0.061 0.000 2.924 224 T HA 0.491 4.841 4.350 0.000 0.000 0.291 224 T C -0.940 173.732 174.700 -0.047 0.000 1.045 224 T CA -0.499 61.605 62.100 0.008 0.000 1.015 224 T CB 2.720 71.576 68.868 -0.019 0.000 1.103 224 T HN -0.175 nan 8.240 nan 0.000 0.496 225 V N 1.727 121.540 119.914 -0.168 0.000 2.841 225 V HA 0.699 4.819 4.120 0.000 0.000 0.310 225 V C -1.116 174.743 176.094 -0.391 0.000 1.090 225 V CA -0.340 61.703 62.300 -0.429 0.000 0.930 225 V CB 2.507 33.986 31.823 -0.573 0.000 1.014 225 V HN 0.985 nan 8.190 nan 0.000 0.425 226 T N 7.593 121.881 114.554 -0.443 0.000 2.792 226 T HA 0.622 4.972 4.350 0.000 0.000 0.280 226 T C -0.499 173.941 174.700 -0.434 0.000 0.990 226 T CA -0.048 61.837 62.100 -0.359 0.000 0.960 226 T CB 0.975 69.672 68.868 -0.286 0.000 0.939 226 T HN 0.494 nan 8.240 nan 0.000 0.439 227 I N 2.749 123.090 120.570 -0.382 0.000 2.354 227 I HA 0.324 4.494 4.170 0.000 0.000 0.286 227 I C 0.126 176.049 176.117 -0.323 0.000 1.007 227 I CA -0.428 60.643 61.300 -0.381 0.000 1.167 227 I CB 1.412 39.215 38.000 -0.329 0.000 1.320 227 I HN 0.495 nan 8.210 nan 0.000 0.458 228 S N 7.368 122.803 115.700 -0.443 0.000 2.437 228 S HA 0.708 5.178 4.470 0.000 0.000 0.305 228 S C -0.394 173.957 174.600 -0.414 0.000 1.109 228 S CA -0.541 57.339 58.200 -0.534 0.000 1.099 228 S CB 1.066 63.634 63.200 -1.054 0.000 1.004 228 S HN 0.335 nan 8.310 nan 0.000 0.475 229 L N 2.189 123.357 121.223 -0.092 0.000 2.370 229 L HA 0.738 5.078 4.340 0.000 0.000 0.266 229 L C -0.152 176.845 176.870 0.212 0.000 1.002 229 L CA -0.319 54.583 54.840 0.103 0.000 0.818 229 L CB 2.312 44.425 42.059 0.089 0.000 1.325 229 L HN 0.551 nan 8.230 nan 0.000 0.418 230 S N -0.661 115.140 115.700 0.168 0.000 2.535 230 S HA 0.216 4.686 4.470 0.000 0.000 0.272 230 S C 0.342 174.948 174.600 0.009 0.000 1.149 230 S CA -0.579 57.567 58.200 -0.090 0.000 0.888 230 S CB 2.033 65.020 63.200 -0.354 0.000 1.110 230 S HN 0.618 nan 8.310 nan 0.000 0.463 231 S N 1.750 117.473 115.700 0.039 0.000 2.383 231 S HA -0.101 4.369 4.470 0.000 0.000 0.229 231 S C 1.631 176.255 174.600 0.040 0.000 1.030 231 S CA 1.838 60.083 58.200 0.074 0.000 1.002 231 S CB -0.142 63.132 63.200 0.122 0.000 0.829 231 S HN 0.916 nan 8.310 nan 0.000 0.467 232 E N 0.304 120.509 120.200 0.008 0.000 2.499 232 E HA 0.636 4.986 4.350 0.000 0.000 0.207 232 E C -0.022 176.585 176.600 0.012 0.000 1.034 232 E CA -0.135 56.270 56.400 0.009 0.000 1.098 232 E CB -0.255 29.446 29.700 0.002 0.000 1.148 232 E HN 0.430 nan 8.360 nan 0.000 0.447 233 L N -1.197 120.058 121.223 0.054 0.000 2.479 233 L HA 0.551 4.891 4.340 0.000 0.000 0.255 233 L C -2.761 174.236 176.870 0.211 0.000 1.026 233 L CA -2.493 52.413 54.840 0.109 0.000 0.842 233 L CB 2.906 45.018 42.059 0.088 0.000 1.444 233 L HN -0.046 nan 8.230 nan 0.000 0.409 234 P HA 0.120 nan 4.420 nan 0.000 0.274 234 P C -0.763 176.693 177.300 0.260 0.000 1.231 234 P CA -0.251 63.032 63.100 0.304 0.000 0.790 234 P CB 1.045 32.912 31.700 0.279 0.000 0.951 235 V N 3.261 123.261 119.914 0.144 0.000 2.881 235 V HA 0.189 4.309 4.120 0.000 0.000 0.303 235 V C -0.518 175.415 176.094 -0.270 0.000 1.070 235 V CA -0.045 62.182 62.300 -0.123 0.000 1.074 235 V CB 0.975 32.498 31.823 -0.500 0.000 1.012 235 V HN 0.152 nan 8.190 nan 0.000 0.482 236 V N 6.078 125.713 119.914 -0.465 0.000 2.444 236 V HA 0.451 4.571 4.120 0.000 0.000 0.294 236 V C -0.420 175.333 176.094 -0.569 0.000 1.022 236 V CA -0.556 61.327 62.300 -0.695 0.000 0.850 236 V CB 1.673 32.965 31.823 -0.885 0.000 0.992 236 V HN 0.641 nan 8.190 nan 0.000 0.426 237 V N 4.503 124.117 119.914 -0.499 0.000 2.357 237 V HA 0.499 4.619 4.120 0.000 0.000 0.284 237 V C -0.128 175.750 176.094 -0.359 0.000 1.018 237 V CA -0.423 61.635 62.300 -0.403 0.000 0.841 237 V CB 1.601 33.313 31.823 -0.184 0.000 0.991 237 V HN 0.981 nan 8.190 nan 0.000 0.437 238 E N 3.992 123.913 120.200 -0.465 0.000 2.222 238 E HA 0.574 4.924 4.350 0.000 0.000 0.267 238 E C -1.977 174.375 176.600 -0.414 0.000 0.884 238 E CA -0.662 55.526 56.400 -0.353 0.000 0.764 238 E CB 1.836 31.325 29.700 -0.351 0.000 1.169 238 E HN 0.623 nan 8.360 nan 0.000 0.413 239 Y N 2.493 122.781 120.300 -0.020 0.000 2.326 239 Y HA 0.314 4.864 4.550 0.000 0.000 0.329 239 Y C -0.066 175.861 175.900 0.045 0.000 0.973 239 Y CA -0.965 57.152 58.100 0.029 0.000 1.162 239 Y CB 1.668 40.184 38.460 0.092 0.000 1.147 239 Y HN 0.260 nan 8.280 nan 0.000 0.456 240 K N 2.635 123.130 120.400 0.159 0.000 2.322 240 K HA 0.347 4.667 4.320 0.000 0.000 0.283 240 K C -0.705 175.965 176.600 0.116 0.000 1.042 240 K CA -0.469 55.900 56.287 0.136 0.000 0.958 240 K CB 1.124 33.670 32.500 0.078 0.000 0.984 240 K HN 0.349 nan 8.250 nan 0.000 0.473 241 V N 4.219 124.186 119.914 0.089 0.000 2.353 241 V HA 0.133 4.253 4.120 0.000 0.000 0.264 241 V C 0.844 176.940 176.094 0.004 0.000 1.049 241 V CA 0.257 62.577 62.300 0.033 0.000 0.896 241 V CB -0.244 31.578 31.823 -0.002 0.000 1.025 241 V HN 1.124 nan 8.190 nan 0.000 0.475 242 A N 5.342 128.165 122.820 0.004 0.000 5.468 242 A HA -0.306 4.014 4.320 0.000 0.000 0.338 242 A C 1.312 178.895 177.584 -0.002 0.000 1.722 242 A CA 1.741 53.772 52.037 -0.010 0.000 0.740 242 A CB -0.926 18.050 19.000 -0.040 0.000 1.424 242 A HN 0.858 nan 8.150 nan 0.000 0.408 243 E N -0.497 119.693 120.200 -0.017 0.000 2.548 243 E HA 0.368 4.718 4.350 0.000 0.000 0.206 243 E C 1.186 177.777 176.600 -0.016 0.000 1.005 243 E CA 0.758 57.153 56.400 -0.008 0.000 0.951 243 E CB -0.139 29.555 29.700 -0.011 0.000 1.035 243 E HN 0.606 nan 8.360 nan 0.000 0.470 244 M N -3.139 116.438 119.600 -0.038 0.000 2.347 244 M HA 0.547 5.027 4.480 0.000 0.000 0.302 244 M C 0.715 176.981 176.300 -0.057 0.000 1.051 244 M CA -0.016 55.251 55.300 -0.056 0.000 0.988 244 M CB 1.271 33.799 32.600 -0.119 0.000 1.475 244 M HN -0.020 nan 8.290 nan 0.000 0.530 245 G N 0.944 109.719 108.800 -0.042 0.000 2.512 245 G HA2 0.397 4.357 3.960 0.000 0.000 0.181 245 G HA3 0.397 4.357 3.960 0.000 0.000 0.181 245 G C -1.965 172.916 174.900 -0.032 0.000 1.173 245 G CA -0.211 44.810 45.100 -0.133 0.000 0.988 245 G HN 0.622 nan 8.290 nan 0.000 0.485 246 Y N -2.115 118.189 120.300 0.005 0.000 2.814 246 Y HA 0.766 5.316 4.550 0.000 0.000 0.348 246 Y C -1.519 174.361 175.900 -0.034 0.000 1.245 246 Y CA -1.629 56.466 58.100 -0.009 0.000 1.086 246 Y CB 0.995 39.437 38.460 -0.031 0.000 1.373 246 Y HN 0.605 nan 8.280 nan 0.000 0.451 247 I N 2.436 123.153 120.570 0.245 0.000 2.447 247 I HA 0.527 4.697 4.170 0.000 0.000 0.287 247 I C -0.958 175.124 176.117 -0.059 0.000 1.023 247 I CA -0.826 60.489 61.300 0.024 0.000 1.083 247 I CB 2.086 40.012 38.000 -0.123 0.000 1.245 247 I HN 0.593 nan 8.210 nan 0.000 0.434 248 R N 5.299 125.705 120.500 -0.156 0.000 2.494 248 R HA 0.578 4.918 4.340 0.000 0.000 0.305 248 R C -1.669 174.359 176.300 -0.453 0.000 0.959 248 R CA -0.768 55.150 56.100 -0.304 0.000 0.864 248 R CB 2.099 32.252 30.300 -0.245 0.000 1.159 248 R HN 0.383 nan 8.270 nan 0.000 0.446 249 Y N 1.903 121.937 120.300 -0.442 0.000 2.352 249 Y HA 0.361 4.911 4.550 0.000 0.000 0.339 249 Y C -0.609 174.869 175.900 -0.704 0.000 0.992 249 Y CA -0.664 57.044 58.100 -0.654 0.000 1.100 249 Y CB 1.318 38.938 38.460 -1.401 0.000 1.192 249 Y HN 0.417 nan 8.280 nan 0.000 0.458 250 Y N 3.303 123.471 120.300 -0.218 0.000 2.364 250 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 250 Y C -0.921 175.002 175.900 0.038 0.000 0.975 250 Y CA -1.107 56.935 58.100 -0.096 0.000 1.089 250 Y CB 1.736 40.167 38.460 -0.048 0.000 1.192 250 Y HN 0.434 nan 8.280 nan 0.000 0.454 251 L N 3.221 124.565 121.223 0.201 0.000 2.376 251 L HA 0.852 5.192 4.340 0.000 0.000 0.275 251 L C -0.411 176.634 176.870 0.292 0.000 0.987 251 L CA -0.834 54.161 54.840 0.258 0.000 0.828 251 L CB 1.186 43.423 42.059 0.296 0.000 1.249 251 L HN 0.710 nan 8.230 nan 0.000 0.409 252 A N 7.520 130.475 122.820 0.225 0.000 2.477 252 A HA 0.606 4.926 4.320 0.000 0.000 0.246 252 A C -2.342 175.418 177.584 0.294 0.000 1.078 252 A CA -0.790 51.381 52.037 0.223 0.000 0.770 252 A CB -0.648 18.415 19.000 0.106 0.000 1.011 252 A HN 0.611 nan 8.150 nan 0.000 0.494 253 P HA 0.258 nan 4.420 nan 0.000 0.276 253 P C -1.064 176.178 177.300 -0.097 0.000 1.261 253 P CA -0.376 62.661 63.100 -0.105 0.000 0.800 253 P CB 0.736 32.292 31.700 -0.240 0.000 1.066 254 K N 1.576 121.863 120.400 -0.188 0.000 2.292 254 K HA 0.478 4.798 4.320 0.000 0.000 0.270 254 K C 0.101 176.635 176.600 -0.109 0.000 1.062 254 K CA -0.403 55.827 56.287 -0.095 0.000 0.916 254 K CB 0.628 33.089 32.500 -0.066 0.000 1.166 254 K HN 0.404 nan 8.250 nan 0.000 0.458 255 I N 0.000 120.531 120.570 -0.066 0.000 2.984 255 I HA 0.000 4.170 4.170 0.000 0.000 0.288 255 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 255 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494