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 2zwo_1_A DATA FIRST_RESID 4 DATA SEQUENCE NTIRVIVSVD KAKFNPHEVL GIGGHIVYQF KLIPAVVVDV PANAVGKLKK DATA SEQUENCE MPGVEKVEFD HQAVLLGKPS WLGGGSTQPA QTIPWGIERV KAPSVWSITD DATA SEQUENCE GSVSVIQVAV LDTGVDYDHP DLAANIAWcV STLRGKVSTK LRDcADQNGH DATA SEQUENCE GTHVIGTIAA LNNDIGVVGV APGVQIYSVR VLDARGSGSY SDIAIGIEQA DATA SEQUENCE ILGPDGVADK DGDGIIAGDP DDAAAEVISM SLGGPADDSY LYDMIIQAYN DATA SEQUENCE AGIVIVAASG NEGAPSPSYP AAYPEVIAVG AIDSNDNIAS FSNRQPEVSA DATA SEQUENCE PGVDILSTYP DDSYETLMGT AMATPHVSGV VALIQAAYYQ KYGKILPVGT DATA SEQUENCE FDDISKNTVR GILHITADDL GPTGWDADYG YGVVRAALAV QAALG 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.534 175.510 0.040 0.000 1.280 4 N CA 0.000 53.066 53.050 0.027 0.000 0.885 4 N CB 0.000 38.502 38.487 0.025 0.000 1.341 5 T N 1.120 115.701 114.554 0.046 0.000 2.895 5 T HA 0.612 4.964 4.350 0.003 0.000 0.283 5 T C -1.130 173.605 174.700 0.058 0.000 1.014 5 T CA -0.469 61.669 62.100 0.063 0.000 1.037 5 T CB 0.857 69.774 68.868 0.083 0.000 1.006 5 T HN 0.244 nan 8.240 nan 0.000 0.468 6 I N 2.592 123.204 120.570 0.072 0.000 2.545 6 I HA 0.516 4.688 4.170 0.003 0.000 0.292 6 I C -0.240 175.926 176.117 0.082 0.000 1.040 6 I CA -1.117 60.231 61.300 0.079 0.000 1.068 6 I CB 1.766 39.829 38.000 0.105 0.000 1.251 6 I HN 0.512 nan 8.210 nan 0.000 0.424 7 R N 5.479 126.022 120.500 0.070 0.000 2.390 7 R HA 0.673 5.015 4.340 0.003 0.000 0.291 7 R C -1.655 174.665 176.300 0.034 0.000 1.070 7 R CA -0.198 55.930 56.100 0.047 0.000 1.014 7 R CB 1.180 31.499 30.300 0.032 0.000 1.007 7 R HN 0.490 nan 8.270 nan 0.000 0.466 8 V N 5.449 125.345 119.914 -0.030 0.000 3.048 8 V HA 0.370 4.492 4.120 0.003 0.000 0.303 8 V C -1.265 174.721 176.094 -0.179 0.000 1.214 8 V CA -0.793 61.432 62.300 -0.125 0.000 0.984 8 V CB 2.389 34.147 31.823 -0.109 0.000 1.054 8 V HN 0.619 nan 8.190 nan 0.000 0.430 9 I N 3.750 124.148 120.570 -0.287 0.000 2.411 9 I HA 0.491 4.663 4.170 0.003 0.000 0.284 9 I C -0.255 175.667 176.117 -0.326 0.000 1.012 9 I CA -0.310 60.768 61.300 -0.371 0.000 1.119 9 I CB 1.826 39.322 38.000 -0.840 0.000 1.261 9 I HN 0.255 nan 8.210 nan 0.000 0.448 10 V N 4.956 124.710 119.914 -0.266 0.000 2.439 10 V HA 0.376 4.498 4.120 0.003 0.000 0.282 10 V C 0.300 176.239 176.094 -0.259 0.000 1.039 10 V CA -0.358 61.786 62.300 -0.261 0.000 0.913 10 V CB 1.791 33.440 31.823 -0.290 0.000 0.983 10 V HN 0.721 nan 8.190 nan 0.000 0.460 11 S N 3.735 119.318 115.700 -0.196 0.000 2.452 11 S HA 0.566 5.038 4.470 0.003 0.000 0.284 11 S C -0.329 174.167 174.600 -0.173 0.000 1.171 11 S CA -0.466 57.644 58.200 -0.150 0.000 1.064 11 S CB 1.087 64.240 63.200 -0.077 0.000 0.967 11 S HN 0.756 nan 8.310 nan 0.000 0.484 12 V N 1.211 121.009 119.914 -0.194 0.000 2.864 12 V HA 0.567 4.689 4.120 0.003 0.000 0.314 12 V C -0.223 175.837 176.094 -0.058 0.000 1.073 12 V CA -1.164 61.022 62.300 -0.189 0.000 0.956 12 V CB 1.853 33.428 31.823 -0.414 0.000 1.023 12 V HN 0.631 nan 8.190 nan 0.000 0.435 13 D N 2.301 122.705 120.400 0.007 0.000 2.359 13 D HA 0.058 4.700 4.640 0.003 0.000 0.273 13 D C 0.926 177.288 176.300 0.103 0.000 1.362 13 D CA 0.429 54.459 54.000 0.049 0.000 1.010 13 D CB 1.139 41.973 40.800 0.057 0.000 1.090 13 D HN 0.741 nan 8.370 nan 0.000 0.521 14 K N 2.652 123.100 120.400 0.079 0.000 2.280 14 K HA -0.118 4.204 4.320 0.003 0.000 0.202 14 K C 1.783 178.450 176.600 0.110 0.000 1.047 14 K CA 1.064 57.420 56.287 0.115 0.000 0.942 14 K CB 0.112 32.656 32.500 0.073 0.000 0.739 14 K HN 0.442 nan 8.250 nan 0.000 0.457 15 A N 1.155 124.022 122.820 0.078 0.000 1.858 15 A HA -0.186 4.136 4.320 0.003 0.000 0.216 15 A C 1.672 179.294 177.584 0.064 0.000 1.190 15 A CA 1.655 53.727 52.037 0.059 0.000 0.617 15 A CB -0.257 18.768 19.000 0.041 0.000 0.827 15 A HN 0.235 nan 8.150 nan 0.000 0.443 16 K N -1.871 118.580 120.400 0.085 0.000 2.361 16 K HA 0.106 4.428 4.320 0.003 0.000 0.196 16 K C -0.049 176.607 176.600 0.093 0.000 1.039 16 K CA -0.060 56.272 56.287 0.076 0.000 1.001 16 K CB -0.020 32.526 32.500 0.076 0.000 0.795 16 K HN 0.462 nan 8.250 nan 0.000 0.495 17 F N 2.753 122.707 119.950 0.006 0.000 2.420 17 F HA 0.247 4.776 4.527 0.004 0.000 0.352 17 F C -0.339 175.468 175.800 0.012 0.000 1.108 17 F CA -1.065 56.939 58.000 0.006 0.000 1.162 17 F CB 0.595 39.596 39.000 0.002 0.000 1.118 17 F HN -0.174 nan 8.300 nan 0.000 0.510 18 N N 8.150 126.292 118.700 -0.930 0.000 2.442 18 N HA 0.422 5.164 4.740 0.003 0.000 0.274 18 N C -2.091 172.894 175.510 -0.875 0.000 1.002 18 N CA -2.498 50.149 53.050 -0.672 0.000 0.910 18 N CB 1.873 40.187 38.487 -0.288 0.000 1.244 18 N HN 0.268 nan 8.380 nan 0.000 0.492 19 P HA -0.165 nan 4.420 nan 0.000 0.220 19 P C 0.707 177.852 177.300 -0.258 0.000 1.148 19 P CA 1.299 64.188 63.100 -0.352 0.000 0.803 19 P CB 0.173 31.782 31.700 -0.152 0.000 0.782 20 H N 0.465 119.417 119.070 -0.196 0.000 2.387 20 H HA -0.084 4.474 4.556 0.003 0.000 0.299 20 H C 1.972 177.220 175.328 -0.134 0.000 1.090 20 H CA 1.095 57.062 56.048 -0.136 0.000 1.332 20 H CB -0.180 29.514 29.762 -0.113 0.000 1.386 20 H HN 0.232 nan 8.280 nan 0.000 0.516 21 E N 0.550 120.711 120.200 -0.064 0.000 2.108 21 E HA -0.161 4.191 4.350 0.003 0.000 0.203 21 E C 2.435 179.003 176.600 -0.053 0.000 1.022 21 E CA 1.470 57.822 56.400 -0.080 0.000 0.823 21 E CB -0.606 29.012 29.700 -0.137 0.000 0.744 21 E HN 0.395 nan 8.360 nan 0.000 0.456 22 V N 0.214 120.093 119.914 -0.057 0.000 2.548 22 V HA -0.161 3.961 4.120 0.003 0.000 0.249 22 V C 2.138 178.187 176.094 -0.075 0.000 1.055 22 V CA 1.056 63.343 62.300 -0.022 0.000 1.065 22 V CB -0.233 31.620 31.823 0.049 0.000 0.681 22 V HN 0.053 nan 8.190 nan 0.000 0.462 23 L N 1.980 123.141 121.223 -0.103 0.000 2.046 23 L HA 0.117 4.459 4.340 0.003 0.000 0.208 23 L C 2.818 179.633 176.870 -0.093 0.000 1.077 23 L CA 2.224 56.981 54.840 -0.138 0.000 0.747 23 L CB -1.857 40.116 42.059 -0.144 0.000 0.896 23 L HN 0.429 nan 8.230 nan 0.000 0.432 24 G N 0.495 109.267 108.800 -0.046 0.000 2.469 24 G HA2 -0.278 3.684 3.960 0.003 0.000 0.219 24 G HA3 -0.278 3.684 3.960 0.003 0.000 0.219 24 G C 1.330 176.209 174.900 -0.036 0.000 1.150 24 G CA 1.130 46.212 45.100 -0.029 0.000 0.763 24 G HN 0.584 nan 8.290 nan 0.000 0.561 25 I N -2.052 118.494 120.570 -0.039 0.000 3.684 25 I HA 0.536 4.708 4.170 0.003 0.000 0.308 25 I C 1.505 177.595 176.117 -0.044 0.000 1.263 25 I CA 0.397 61.680 61.300 -0.029 0.000 1.174 25 I CB -0.201 37.792 38.000 -0.011 0.000 1.021 25 I HN 0.217 nan 8.210 nan 0.000 0.451 26 G N 0.284 109.038 108.800 -0.077 0.000 2.179 26 G HA2 -0.226 3.736 3.960 0.003 0.000 0.260 26 G HA3 -0.226 3.736 3.960 0.003 0.000 0.260 26 G C 0.635 175.401 174.900 -0.224 0.000 0.977 26 G CA -0.138 44.896 45.100 -0.110 0.000 0.641 26 G HN 0.898 nan 8.290 nan 0.000 0.533 27 G N -1.106 107.559 108.800 -0.226 0.000 2.553 27 G HA2 0.569 4.531 3.960 0.003 0.000 0.278 27 G HA3 0.569 4.531 3.960 0.003 0.000 0.278 27 G C -0.390 174.140 174.900 -0.617 0.000 1.349 27 G CA -0.199 44.740 45.100 -0.267 0.000 1.037 27 G HN 0.522 nan 8.290 nan 0.000 0.508 28 H N -1.174 117.896 119.070 -0.001 0.000 2.996 28 H HA 0.266 4.824 4.556 0.003 0.000 0.368 28 H C -0.787 174.536 175.328 -0.007 0.000 1.185 28 H CA -0.599 55.442 56.048 -0.012 0.000 1.160 28 H CB 2.030 31.787 29.762 -0.008 0.000 1.820 28 H HN 0.155 nan 8.280 nan 0.000 0.547 29 I N 2.969 123.590 120.570 0.086 0.000 2.315 29 I HA 0.047 4.219 4.170 0.003 0.000 0.291 29 I C 1.356 177.501 176.117 0.046 0.000 1.006 29 I CA -0.208 61.121 61.300 0.050 0.000 1.265 29 I CB 1.620 39.626 38.000 0.009 0.000 1.387 29 I HN 0.372 nan 8.210 nan 0.000 0.475 30 V N 6.846 126.786 119.914 0.042 0.000 2.492 30 V HA 0.015 4.137 4.120 0.003 0.000 0.241 30 V C -0.193 175.940 176.094 0.066 0.000 1.041 30 V CA 0.710 63.036 62.300 0.044 0.000 1.057 30 V CB -0.162 31.683 31.823 0.037 0.000 0.711 30 V HN 0.728 nan 8.190 nan 0.000 0.468 31 Y N 0.204 120.421 120.300 -0.138 0.000 2.314 31 Y HA 0.456 5.008 4.550 0.003 0.000 0.317 31 Y C -0.991 174.751 175.900 -0.263 0.000 1.234 31 Y CA -0.969 56.992 58.100 -0.231 0.000 1.111 31 Y CB 1.189 39.434 38.460 -0.357 0.000 1.283 31 Y HN 0.156 nan 8.280 nan 0.000 0.418 32 Q N 5.891 125.299 119.800 -0.652 0.000 2.340 32 Q HA 0.385 4.727 4.340 0.003 0.000 0.259 32 Q C -1.214 174.480 176.000 -0.510 0.000 0.964 32 Q CA -0.687 54.891 55.803 -0.375 0.000 0.900 32 Q CB 1.436 30.053 28.738 -0.200 0.000 1.228 32 Q HN 0.557 nan 8.270 nan 0.000 0.449 33 F N 1.658 121.547 119.950 -0.102 0.000 2.529 33 F HA 0.003 4.532 4.527 0.004 0.000 0.365 33 F C 1.421 177.222 175.800 0.001 0.000 1.102 33 F CA 0.165 58.212 58.000 0.078 0.000 1.271 33 F CB 0.681 39.776 39.000 0.157 0.000 1.120 33 F HN 0.454 nan 8.300 nan 0.000 0.579 34 K N 1.915 122.461 120.400 0.244 0.000 2.217 34 K HA 0.097 4.419 4.320 0.003 0.000 0.202 34 K C 1.322 178.011 176.600 0.149 0.000 1.051 34 K CA 1.102 57.473 56.287 0.140 0.000 0.952 34 K CB 0.013 32.591 32.500 0.129 0.000 0.736 34 K HN 0.611 nan 8.250 nan 0.000 0.453 35 L N -0.160 121.185 121.223 0.202 0.000 2.840 35 L HA 0.353 4.695 4.340 0.003 0.000 0.249 35 L C 0.181 177.085 176.870 0.056 0.000 1.119 35 L CA -0.224 54.687 54.840 0.118 0.000 0.930 35 L CB 0.439 42.576 42.059 0.129 0.000 1.295 35 L HN 0.032 nan 8.230 nan 0.000 0.534 36 I N -3.108 117.493 120.570 0.052 0.000 2.689 36 I HA 0.449 4.621 4.170 0.003 0.000 0.299 36 I C -2.567 173.556 176.117 0.010 0.000 1.059 36 I CA -2.309 58.966 61.300 -0.043 0.000 1.055 36 I CB 2.329 40.209 38.000 -0.199 0.000 1.243 36 I HN -0.200 nan 8.210 nan 0.000 0.425 37 P HA 0.318 nan 4.420 nan 0.000 0.244 37 P C -0.655 176.619 177.300 -0.043 0.000 1.769 37 P CA 0.287 63.382 63.100 -0.008 0.000 1.102 37 P CB 0.104 31.794 31.700 -0.016 0.000 1.937 38 A N 1.978 124.808 122.820 0.016 0.000 2.606 38 A HA 0.717 5.039 4.320 0.003 0.000 0.293 38 A C -1.381 176.298 177.584 0.159 0.000 1.082 38 A CA -0.752 51.289 52.037 0.008 0.000 0.685 38 A CB 2.309 21.264 19.000 -0.076 0.000 1.284 38 A HN 0.254 nan 8.150 nan 0.000 0.408 39 V N 1.303 121.216 119.914 -0.001 0.000 2.711 39 V HA 0.592 4.714 4.120 0.003 0.000 0.304 39 V C -1.076 174.992 176.094 -0.042 0.000 1.097 39 V CA -0.525 61.776 62.300 0.001 0.000 0.906 39 V CB 1.575 33.356 31.823 -0.070 0.000 1.015 39 V HN 1.097 nan 8.190 nan 0.000 0.427 40 V N 7.142 127.053 119.914 -0.005 0.000 2.521 40 V HA 0.516 4.638 4.120 0.003 0.000 0.286 40 V C 0.454 176.542 176.094 -0.009 0.000 1.034 40 V CA 0.593 62.873 62.300 -0.033 0.000 1.045 40 V CB 0.922 32.732 31.823 -0.022 0.000 0.974 40 V HN 1.275 nan 8.190 nan 0.000 0.480 41 V N 1.271 121.178 119.914 -0.012 0.000 3.007 41 V HA 0.723 4.845 4.120 0.003 0.000 0.311 41 V C -1.117 175.002 176.094 0.041 0.000 1.120 41 V CA -0.906 61.411 62.300 0.029 0.000 0.980 41 V CB 2.536 34.384 31.823 0.042 0.000 1.033 41 V HN 0.655 nan 8.190 nan 0.000 0.429 42 D N 2.987 123.439 120.400 0.086 0.000 2.280 42 D HA 0.611 5.253 4.640 0.003 0.000 0.236 42 D C -0.099 176.264 176.300 0.106 0.000 1.082 42 D CA 0.123 54.189 54.000 0.111 0.000 0.834 42 D CB 1.758 42.659 40.800 0.168 0.000 1.100 42 D HN 0.978 nan 8.370 nan 0.000 0.486 43 V N 0.464 120.426 119.914 0.079 0.000 2.680 43 V HA 0.693 4.815 4.120 0.003 0.000 0.309 43 V C -2.745 173.389 176.094 0.066 0.000 1.052 43 V CA -2.687 59.648 62.300 0.058 0.000 0.908 43 V CB 1.972 33.824 31.823 0.048 0.000 1.001 43 V HN 0.179 nan 8.190 nan 0.000 0.431 44 P HA 0.204 nan 4.420 nan 0.000 0.267 44 P C 0.931 178.261 177.300 0.051 0.000 1.200 44 P CA 0.636 63.765 63.100 0.049 0.000 0.772 44 P CB 0.850 32.571 31.700 0.034 0.000 0.855 45 A N 3.835 126.684 122.820 0.049 0.000 1.915 45 A HA -0.284 4.038 4.320 0.003 0.000 0.220 45 A C 1.676 179.290 177.584 0.050 0.000 1.198 45 A CA 2.214 54.281 52.037 0.051 0.000 0.647 45 A CB -1.439 17.581 19.000 0.033 0.000 0.825 45 A HN 0.708 nan 8.150 nan 0.000 0.456 46 N N 0.488 119.211 118.700 0.037 0.000 2.520 46 N HA 0.001 4.743 4.740 0.003 0.000 0.185 46 N C 1.401 176.933 175.510 0.036 0.000 1.068 46 N CA 1.233 54.303 53.050 0.033 0.000 0.911 46 N CB -0.380 38.122 38.487 0.024 0.000 0.961 46 N HN 0.517 nan 8.380 nan 0.000 0.446 47 A N 0.632 123.476 122.820 0.039 0.000 2.178 47 A HA 0.196 4.518 4.320 0.003 0.000 0.211 47 A C 2.238 179.849 177.584 0.046 0.000 1.157 47 A CA -0.064 51.994 52.037 0.035 0.000 0.780 47 A CB -0.190 18.826 19.000 0.027 0.000 0.828 47 A HN 0.092 nan 8.150 nan 0.000 0.476 48 V N 0.080 120.032 119.914 0.064 0.000 2.594 48 V HA -0.205 3.917 4.120 0.003 0.000 0.253 48 V C 2.719 178.851 176.094 0.064 0.000 1.069 48 V CA 1.847 64.194 62.300 0.079 0.000 1.082 48 V CB -1.183 30.728 31.823 0.147 0.000 0.680 48 V HN 0.591 nan 8.190 nan 0.000 0.469 49 G N -0.121 108.713 108.800 0.058 0.000 2.511 49 G HA2 -0.290 3.672 3.960 0.003 0.000 0.216 49 G HA3 -0.290 3.672 3.960 0.003 0.000 0.216 49 G C 1.609 176.531 174.900 0.038 0.000 1.218 49 G CA 1.101 46.229 45.100 0.047 0.000 0.788 49 G HN 0.434 nan 8.290 nan 0.000 0.560 50 K N -0.221 120.199 120.400 0.034 0.000 2.034 50 K HA -0.065 4.257 4.320 0.003 0.000 0.214 50 K C 2.452 179.074 176.600 0.037 0.000 1.051 50 K CA 1.355 57.660 56.287 0.030 0.000 0.931 50 K CB -0.537 31.978 32.500 0.025 0.000 0.715 50 K HN 0.249 nan 8.250 nan 0.000 0.446 51 L N 1.216 122.464 121.223 0.042 0.000 2.021 51 L HA -0.324 4.018 4.340 0.003 0.000 0.215 51 L C 2.429 179.326 176.870 0.046 0.000 1.074 51 L CA 1.633 56.504 54.840 0.052 0.000 0.760 51 L CB -0.303 41.779 42.059 0.039 0.000 0.889 51 L HN 0.262 nan 8.230 nan 0.000 0.433 52 K N 0.511 120.928 120.400 0.028 0.000 2.107 52 K HA -0.257 4.065 4.320 0.003 0.000 0.211 52 K C 1.224 177.842 176.600 0.030 0.000 1.049 52 K CA 1.741 58.040 56.287 0.020 0.000 0.927 52 K CB -0.087 32.426 32.500 0.021 0.000 0.714 52 K HN 0.238 nan 8.250 nan 0.000 0.452 53 K N 0.075 120.498 120.400 0.037 0.000 3.239 53 K HA 0.226 4.548 4.320 0.003 0.000 0.204 53 K C -0.595 176.033 176.600 0.048 0.000 1.126 53 K CA -0.171 56.141 56.287 0.041 0.000 0.948 53 K CB 0.178 32.696 32.500 0.031 0.000 0.818 53 K HN -0.044 nan 8.250 nan 0.000 0.480 54 M N 3.053 122.693 119.600 0.066 0.000 2.219 54 M HA -0.050 4.432 4.480 0.003 0.000 0.340 54 M C -1.996 174.367 176.300 0.106 0.000 1.135 54 M CA -0.378 54.975 55.300 0.088 0.000 0.976 54 M CB 0.142 32.826 32.600 0.140 0.000 1.713 54 M HN 0.137 nan 8.290 nan 0.000 0.457 55 P HA 0.170 nan 4.420 nan 0.000 0.281 55 P C -0.309 177.098 177.300 0.179 0.000 1.249 55 P CA -0.506 62.648 63.100 0.091 0.000 0.810 55 P CB 0.621 32.347 31.700 0.044 0.000 1.008 56 G N 1.566 110.476 108.800 0.184 0.000 2.915 56 G HA2 0.273 4.235 3.960 0.003 0.000 0.298 56 G HA3 0.273 4.235 3.960 0.003 0.000 0.298 56 G C 0.063 175.038 174.900 0.125 0.000 0.837 56 G CA -0.367 44.807 45.100 0.124 0.000 1.752 56 G HN 0.331 nan 8.290 nan 0.000 0.526 57 V N 2.459 122.458 119.914 0.141 0.000 2.400 57 V HA -0.009 4.113 4.120 0.003 0.000 0.263 57 V C 0.955 177.049 176.094 -0.000 0.000 1.026 57 V CA 0.585 62.903 62.300 0.029 0.000 1.077 57 V CB -0.137 31.724 31.823 0.064 0.000 1.054 57 V HN 0.873 nan 8.190 nan 0.000 0.477 58 E N 3.502 123.684 120.200 -0.030 0.000 2.415 58 E HA 0.170 4.522 4.350 0.003 0.000 0.197 58 E C 0.603 177.184 176.600 -0.031 0.000 1.007 58 E CA 0.066 56.454 56.400 -0.020 0.000 0.890 58 E CB 0.683 30.374 29.700 -0.016 0.000 0.891 58 E HN 0.617 nan 8.360 nan 0.000 0.496 59 K N 0.721 121.086 120.400 -0.058 0.000 2.557 59 K HA 0.320 4.642 4.320 0.003 0.000 0.257 59 K C -1.962 174.574 176.600 -0.107 0.000 0.933 59 K CA -0.452 55.799 56.287 -0.060 0.000 0.820 59 K CB 2.341 34.819 32.500 -0.036 0.000 1.330 59 K HN -0.156 nan 8.250 nan 0.000 0.432 60 V N 3.388 123.222 119.914 -0.133 0.000 2.409 60 V HA 0.422 4.544 4.120 0.003 0.000 0.291 60 V C -0.791 175.094 176.094 -0.348 0.000 1.020 60 V CA -0.611 61.543 62.300 -0.243 0.000 0.848 60 V CB 1.586 33.258 31.823 -0.252 0.000 0.990 60 V HN 0.763 nan 8.190 nan 0.000 0.430 61 E N 3.513 123.481 120.200 -0.387 0.000 2.248 61 E HA 0.536 4.888 4.350 0.003 0.000 0.267 61 E C -1.337 174.935 176.600 -0.545 0.000 0.877 61 E CA -0.613 55.583 56.400 -0.340 0.000 0.759 61 E CB 2.453 32.169 29.700 0.028 0.000 1.182 61 E HN 0.495 nan 8.360 nan 0.000 0.418 62 F N 0.927 120.823 119.950 -0.089 0.000 2.406 62 F HA 0.101 4.629 4.527 0.003 0.000 0.327 62 F C 1.025 176.543 175.800 -0.470 0.000 1.153 62 F CA -0.309 57.557 58.000 -0.223 0.000 1.218 62 F CB 0.505 39.401 39.000 -0.173 0.000 1.215 62 F HN 0.289 nan 8.300 nan 0.000 0.570 63 D N 1.363 121.665 120.400 -0.164 0.000 2.365 63 D HA 0.100 4.742 4.640 0.003 0.000 0.237 63 D C -0.262 175.880 176.300 -0.263 0.000 1.190 63 D CA -0.136 53.774 54.000 -0.151 0.000 0.867 63 D CB -0.034 40.768 40.800 0.003 0.000 1.050 63 D HN 0.301 nan 8.370 nan 0.000 0.491 64 H N 1.936 120.913 119.070 -0.156 0.000 2.495 64 H HA 0.307 4.865 4.556 0.003 0.000 0.350 64 H C 0.259 175.432 175.328 -0.258 0.000 1.202 64 H CA -0.338 55.456 56.048 -0.425 0.000 1.322 64 H CB 0.864 30.042 29.762 -0.974 0.000 1.544 64 H HN 0.334 nan 8.280 nan 0.000 0.565 65 Q N 0.605 120.420 119.800 0.026 0.000 2.290 65 Q HA 0.615 4.957 4.340 0.003 0.000 0.259 65 Q C -0.388 175.775 176.000 0.272 0.000 0.941 65 Q CA -0.775 55.121 55.803 0.156 0.000 0.912 65 Q CB 2.271 31.064 28.738 0.092 0.000 1.244 65 Q HN 0.685 nan 8.270 nan 0.000 0.441 66 A N 1.804 124.817 122.820 0.322 0.000 2.350 66 A HA 0.859 5.181 4.320 0.003 0.000 0.318 66 A C -1.061 176.592 177.584 0.115 0.000 1.132 66 A CA -0.719 51.472 52.037 0.257 0.000 0.811 66 A CB 1.956 21.071 19.000 0.191 0.000 1.313 66 A HN 0.453 nan 8.150 nan 0.000 0.454 67 V N 2.033 121.984 119.914 0.062 0.000 2.808 67 V HA 0.463 4.585 4.120 0.003 0.000 0.308 67 V C -0.300 175.766 176.094 -0.047 0.000 1.099 67 V CA -0.839 61.462 62.300 0.003 0.000 0.920 67 V CB 1.873 33.699 31.823 0.006 0.000 1.014 67 V HN 1.199 nan 8.190 nan 0.000 0.425 68 L N 4.812 125.951 121.223 -0.141 0.000 2.536 68 L HA 0.220 4.562 4.340 0.003 0.000 0.294 68 L C -0.453 176.328 176.870 -0.148 0.000 1.257 68 L CA 0.492 55.159 54.840 -0.289 0.000 0.850 68 L CB 0.191 41.819 42.059 -0.720 0.000 1.105 68 L HN 0.701 nan 8.230 nan 0.000 0.517 69 L N 3.645 124.862 121.223 -0.010 0.000 3.202 69 L HA 0.486 4.828 4.340 0.003 0.000 0.278 69 L C 0.480 177.429 176.870 0.131 0.000 1.268 69 L CA -0.107 54.770 54.840 0.061 0.000 1.034 69 L CB 0.491 42.598 42.059 0.079 0.000 1.407 69 L HN 0.920 nan 8.230 nan 0.000 0.581 70 G N -0.167 108.792 108.800 0.265 0.000 2.612 70 G HA2 0.687 4.649 3.960 0.003 0.000 0.298 70 G HA3 0.687 4.649 3.960 0.003 0.000 0.298 70 G C -1.284 173.636 174.900 0.035 0.000 1.336 70 G CA -0.263 44.915 45.100 0.129 0.000 0.953 70 G HN -0.215 nan 8.290 nan 0.000 0.482 71 K N 0.359 120.677 120.400 -0.136 0.000 2.536 71 K HA 0.515 4.837 4.320 0.003 0.000 0.269 71 K C -2.891 173.549 176.600 -0.268 0.000 0.965 71 K CA -1.888 54.283 56.287 -0.194 0.000 0.860 71 K CB 2.558 34.886 32.500 -0.287 0.000 1.423 71 K HN 0.222 nan 8.250 nan 0.000 0.438 72 P HA 0.103 nan 4.420 nan 0.000 0.268 72 P C -0.180 176.869 177.300 -0.418 0.000 1.204 72 P CA 0.055 62.982 63.100 -0.289 0.000 0.768 72 P CB 0.622 32.191 31.700 -0.218 0.000 0.842 73 S N 1.564 117.066 115.700 -0.331 0.000 2.614 73 S HA 0.133 4.605 4.470 0.003 0.000 0.265 73 S C 0.722 175.116 174.600 -0.343 0.000 1.303 73 S CA -0.531 57.439 58.200 -0.382 0.000 1.000 73 S CB 0.079 63.204 63.200 -0.124 0.000 0.935 73 S HN 0.430 nan 8.310 nan 0.000 0.551 74 W N 1.813 123.130 121.300 0.028 0.000 2.354 74 W HA 0.042 4.704 4.660 0.003 0.000 0.315 74 W C 0.667 177.201 176.519 0.025 0.000 1.206 74 W CA 0.030 57.389 57.345 0.025 0.000 1.290 74 W CB -0.353 29.127 29.460 0.033 0.000 1.152 74 W HN 0.396 nan 8.180 nan 0.000 0.489 75 L N 1.865 123.233 121.223 0.242 0.000 2.399 75 L HA 0.439 4.782 4.340 0.003 0.000 0.257 75 L C 0.934 177.855 176.870 0.085 0.000 1.236 75 L CA -0.436 54.489 54.840 0.141 0.000 1.144 75 L CB -1.035 41.101 42.059 0.129 0.000 1.379 75 L HN 0.092 nan 8.230 nan 0.000 0.414 76 G N 1.357 110.185 108.800 0.047 0.000 2.601 76 G HA2 0.083 4.045 3.960 0.003 0.000 0.276 76 G HA3 0.083 4.045 3.960 0.003 0.000 0.276 76 G C 0.426 175.354 174.900 0.047 0.000 0.099 76 G CA 0.229 45.349 45.100 0.034 0.000 1.165 76 G HN 1.000 nan 8.290 nan 0.000 0.553 77 G N 1.309 110.134 108.800 0.041 0.000 2.452 77 G HA2 0.778 4.740 3.960 0.003 0.000 0.224 77 G HA3 0.778 4.740 3.960 0.003 0.000 0.224 77 G C 0.326 175.253 174.900 0.046 0.000 1.208 77 G CA 0.445 45.562 45.100 0.030 0.000 0.946 77 G HN 1.769 nan 8.290 nan 0.000 0.481 78 G N -0.733 108.100 108.800 0.055 0.000 2.642 78 G HA2 0.530 4.492 3.960 0.003 0.000 0.291 78 G HA3 0.530 4.492 3.960 0.003 0.000 0.291 78 G C 0.042 174.978 174.900 0.060 0.000 1.345 78 G CA 0.747 45.900 45.100 0.089 0.000 1.043 78 G HN 1.290 nan 8.290 nan 0.000 0.528 79 S N -1.371 114.350 115.700 0.036 0.000 2.498 79 S HA 0.286 4.758 4.470 0.003 0.000 0.281 79 S C 1.030 175.599 174.600 -0.051 0.000 1.265 79 S CA -0.020 58.108 58.200 -0.120 0.000 1.071 79 S CB 0.561 63.482 63.200 -0.465 0.000 0.894 79 S HN 0.468 nan 8.310 nan 0.000 0.491 80 T N 4.035 118.563 114.554 -0.043 0.000 3.023 80 T HA 0.286 4.638 4.350 0.003 0.000 0.253 80 T C -0.100 174.591 174.700 -0.014 0.000 1.038 80 T CA 0.176 62.271 62.100 -0.009 0.000 0.962 80 T CB 0.098 68.968 68.868 0.003 0.000 1.018 80 T HN 0.607 nan 8.240 nan 0.000 0.521 81 Q N 0.960 120.738 119.800 -0.036 0.000 2.377 81 Q HA 0.376 4.718 4.340 0.003 0.000 0.279 81 Q C -2.657 173.319 176.000 -0.041 0.000 1.049 81 Q CA -1.649 54.137 55.803 -0.028 0.000 0.825 81 Q CB 2.171 30.895 28.738 -0.023 0.000 1.401 81 Q HN -0.137 nan 8.270 nan 0.000 0.404 82 P HA 0.402 nan 4.420 nan 0.000 0.214 82 P C -1.346 175.943 177.300 -0.018 0.000 1.807 82 P CA 0.229 63.319 63.100 -0.017 0.000 0.921 82 P CB 0.022 31.721 31.700 -0.001 0.000 1.835 83 A N 0.010 122.810 122.820 -0.034 0.000 2.588 83 A HA 0.461 4.783 4.320 0.003 0.000 0.290 83 A C -0.811 176.743 177.584 -0.049 0.000 1.136 83 A CA -0.765 51.257 52.037 -0.026 0.000 0.681 83 A CB 0.908 19.901 19.000 -0.011 0.000 1.282 83 A HN 0.165 nan 8.150 nan 0.000 0.421 84 Q N 0.609 120.390 119.800 -0.030 0.000 2.274 84 Q HA 0.353 4.695 4.340 0.003 0.000 0.280 84 Q C -0.624 175.358 176.000 -0.030 0.000 1.047 84 Q CA 0.545 56.326 55.803 -0.037 0.000 0.907 84 Q CB 0.349 29.085 28.738 -0.003 0.000 1.171 84 Q HN 0.646 nan 8.270 nan 0.000 0.381 85 T N 5.151 119.671 114.554 -0.057 0.000 2.837 85 T HA 0.422 4.774 4.350 0.003 0.000 0.285 85 T C -0.006 174.704 174.700 0.016 0.000 0.984 85 T CA -0.465 61.621 62.100 -0.022 0.000 1.049 85 T CB 0.504 69.344 68.868 -0.047 0.000 0.947 85 T HN 0.492 nan 8.240 nan 0.000 0.472 86 I N 5.166 125.769 120.570 0.054 0.000 2.297 86 I HA 0.255 4.427 4.170 0.003 0.000 0.291 86 I C -2.009 174.159 176.117 0.085 0.000 1.033 86 I CA -2.341 59.010 61.300 0.085 0.000 1.253 86 I CB 1.015 39.082 38.000 0.111 0.000 1.396 86 I HN 0.330 nan 8.210 nan 0.000 0.476 87 P HA -0.095 nan 4.420 nan 0.000 0.266 87 P C 0.972 178.316 177.300 0.073 0.000 1.195 87 P CA -0.228 62.908 63.100 0.060 0.000 0.768 87 P CB 0.319 32.012 31.700 -0.012 0.000 0.838 88 W N 2.846 124.190 121.300 0.074 0.000 2.325 88 W HA -0.157 4.505 4.660 0.003 0.000 0.299 88 W C 1.237 177.797 176.519 0.068 0.000 1.215 88 W CA 1.483 58.863 57.345 0.058 0.000 1.244 88 W CB -2.127 27.359 29.460 0.044 0.000 1.140 88 W HN 0.408 nan 8.180 nan 0.000 0.523 89 G N 2.035 110.356 108.800 -0.799 0.000 2.408 89 G HA2 -0.205 3.757 3.960 0.003 0.000 0.217 89 G HA3 -0.205 3.757 3.960 0.003 0.000 0.217 89 G C 1.494 176.287 174.900 -0.177 0.000 1.150 89 G CA 1.388 45.968 45.100 -0.866 0.000 0.776 89 G HN 0.132 nan 8.290 nan 0.000 0.542 90 I N 1.065 121.640 120.570 0.007 0.000 2.208 90 I HA -0.126 4.046 4.170 0.003 0.000 0.245 90 I C 2.489 178.636 176.117 0.049 0.000 1.097 90 I CA 1.361 62.719 61.300 0.097 0.000 1.363 90 I CB -0.957 37.120 38.000 0.129 0.000 1.051 90 I HN 0.218 nan 8.210 nan 0.000 0.413 91 E N 0.884 121.108 120.200 0.041 0.000 2.107 91 E HA -0.211 4.141 4.350 0.003 0.000 0.191 91 E C 2.241 178.867 176.600 0.043 0.000 0.982 91 E CA 0.752 57.169 56.400 0.028 0.000 0.809 91 E CB -0.081 29.660 29.700 0.069 0.000 0.756 91 E HN 0.156 nan 8.360 nan 0.000 0.459 92 R N -0.460 120.091 120.500 0.086 0.000 2.127 92 R HA -0.034 4.308 4.340 0.003 0.000 0.238 92 R C 1.406 177.725 176.300 0.031 0.000 1.134 92 R CA 1.265 57.424 56.100 0.099 0.000 0.975 92 R CB -0.363 30.064 30.300 0.213 0.000 0.865 92 R HN 0.135 nan 8.270 nan 0.000 0.447 93 V N 1.298 121.215 119.914 0.006 0.000 3.596 93 V HA 0.093 4.215 4.120 0.003 0.000 0.289 93 V C -0.206 175.895 176.094 0.011 0.000 1.336 93 V CA 0.042 62.353 62.300 0.018 0.000 1.137 93 V CB -0.260 31.595 31.823 0.052 0.000 0.966 93 V HN 0.376 nan 8.190 nan 0.000 0.428 94 K N -0.433 119.956 120.400 -0.019 0.000 3.162 94 K HA -0.228 4.094 4.320 0.003 0.000 0.268 94 K C 0.855 177.385 176.600 -0.117 0.000 1.062 94 K CA 0.829 57.077 56.287 -0.065 0.000 0.769 94 K CB -2.111 30.364 32.500 -0.042 0.000 1.274 94 K HN 0.520 nan 8.250 nan 0.000 0.478 95 A N -0.194 122.532 122.820 -0.158 0.000 1.911 95 A HA 0.108 4.430 4.320 0.003 0.000 0.212 95 A C -0.647 176.471 177.584 -0.776 0.000 1.189 95 A CA 0.593 52.500 52.037 -0.217 0.000 0.639 95 A CB -0.369 18.661 19.000 0.050 0.000 0.839 95 A HN 0.261 nan 8.150 nan 0.000 0.449 96 P HA -0.142 nan 4.420 nan 0.000 0.218 96 P C 1.718 178.384 177.300 -1.055 0.000 1.148 96 P CA 1.981 63.979 63.100 -1.836 0.000 0.822 96 P CB -0.066 31.042 31.700 -0.987 0.000 0.784 97 S N -1.813 113.553 115.700 -0.557 0.000 2.489 97 S HA -0.044 4.428 4.470 0.003 0.000 0.228 97 S C 1.800 176.273 174.600 -0.212 0.000 0.995 97 S CA 0.646 58.675 58.200 -0.286 0.000 0.934 97 S CB -1.438 61.656 63.200 -0.177 0.000 0.771 97 S HN -0.047 nan 8.310 nan 0.000 0.522 98 V N 0.020 119.773 119.914 -0.268 0.000 2.667 98 V HA -0.028 4.094 4.120 0.003 0.000 0.252 98 V C 2.191 178.315 176.094 0.050 0.000 1.065 98 V CA 0.962 63.211 62.300 -0.085 0.000 1.083 98 V CB -0.989 30.821 31.823 -0.023 0.000 0.692 98 V HN 0.579 nan 8.190 nan 0.000 0.468 99 W N 1.095 122.400 121.300 0.007 0.000 2.374 99 W HA -0.131 4.531 4.660 0.003 0.000 0.288 99 W C 2.860 179.381 176.519 0.003 0.000 1.218 99 W CA 1.478 58.826 57.345 0.004 0.000 1.245 99 W CB -1.358 28.104 29.460 0.003 0.000 1.126 99 W HN 0.514 nan 8.180 nan 0.000 0.545 100 S N -0.526 115.284 115.700 0.184 0.000 2.453 100 S HA -0.106 4.366 4.470 0.003 0.000 0.231 100 S C 1.747 176.396 174.600 0.080 0.000 1.005 100 S CA 0.973 59.242 58.200 0.117 0.000 0.949 100 S CB -0.732 62.512 63.200 0.073 0.000 0.774 100 S HN 0.201 nan 8.310 nan 0.000 0.510 101 I N 0.848 121.462 120.570 0.074 0.000 2.141 101 I HA 0.039 4.211 4.170 0.003 0.000 0.236 101 I C 1.452 177.612 176.117 0.071 0.000 1.071 101 I CA 1.078 62.411 61.300 0.054 0.000 1.345 101 I CB -0.318 37.707 38.000 0.041 0.000 1.066 101 I HN 0.308 nan 8.210 nan 0.000 0.406 102 T N -0.368 114.252 114.554 0.111 0.000 2.894 102 T HA 0.246 4.598 4.350 0.003 0.000 0.309 102 T C -1.281 173.532 174.700 0.188 0.000 1.208 102 T CA -0.714 61.456 62.100 0.116 0.000 1.016 102 T CB 1.457 70.379 68.868 0.090 0.000 1.192 102 T HN 0.359 nan 8.240 nan 0.000 0.491 103 D N 0.641 121.101 120.400 0.101 0.000 2.462 103 D HA 0.363 5.005 4.640 0.003 0.000 0.221 103 D C 1.351 177.630 176.300 -0.036 0.000 1.173 103 D CA 0.472 54.481 54.000 0.015 0.000 0.831 103 D CB 0.030 40.686 40.800 -0.240 0.000 1.001 103 D HN 1.028 nan 8.370 nan 0.000 0.499 104 G N 0.672 109.481 108.800 0.016 0.000 2.232 104 G HA2 -0.327 3.635 3.960 0.003 0.000 0.226 104 G HA3 -0.327 3.635 3.960 0.003 0.000 0.226 104 G C 0.985 175.871 174.900 -0.023 0.000 0.996 104 G CA 0.228 45.325 45.100 -0.004 0.000 0.626 104 G HN 0.673 nan 8.290 nan 0.000 0.509 105 S N 0.092 115.775 115.700 -0.027 0.000 2.981 105 S HA 0.364 4.836 4.470 0.003 0.000 0.235 105 S C 0.953 175.545 174.600 -0.014 0.000 0.983 105 S CA 0.635 58.817 58.200 -0.029 0.000 1.051 105 S CB 0.113 63.293 63.200 -0.033 0.000 0.814 105 S HN 1.884 nan 8.310 nan 0.000 0.518 106 V N 1.683 121.591 119.914 -0.010 0.000 2.530 106 V HA 0.451 4.573 4.120 0.003 0.000 0.282 106 V C 1.084 177.141 176.094 -0.062 0.000 1.048 106 V CA 0.148 62.444 62.300 -0.007 0.000 0.997 106 V CB 1.118 32.971 31.823 0.051 0.000 0.987 106 V HN 0.515 nan 8.190 nan 0.000 0.477 107 S N 4.069 119.735 115.700 -0.057 0.000 2.496 107 S HA -0.082 4.390 4.470 0.003 0.000 0.224 107 S C 1.625 176.157 174.600 -0.113 0.000 0.996 107 S CA 1.213 59.375 58.200 -0.064 0.000 0.927 107 S CB 0.263 63.446 63.200 -0.027 0.000 0.774 107 S HN 1.024 nan 8.310 nan 0.000 0.524 108 V N 1.701 121.490 119.914 -0.207 0.000 2.759 108 V HA 0.136 4.258 4.120 0.003 0.000 0.256 108 V C 0.340 176.282 176.094 -0.253 0.000 1.080 108 V CA 0.840 62.963 62.300 -0.295 0.000 1.101 108 V CB -0.505 30.933 31.823 -0.643 0.000 0.698 108 V HN 0.468 nan 8.190 nan 0.000 0.477 109 I N 1.592 122.032 120.570 -0.217 0.000 2.325 109 I HA 0.428 4.601 4.170 0.003 0.000 0.291 109 I C -0.249 175.760 176.117 -0.180 0.000 1.019 109 I CA 0.118 61.315 61.300 -0.173 0.000 1.302 109 I CB 0.702 38.629 38.000 -0.121 0.000 1.401 109 I HN 0.341 nan 8.210 nan 0.000 0.485 110 Q N 4.609 124.266 119.800 -0.238 0.000 2.375 110 Q HA 0.595 4.937 4.340 0.003 0.000 0.271 110 Q C -0.912 174.912 176.000 -0.293 0.000 1.074 110 Q CA -0.602 54.976 55.803 -0.375 0.000 0.808 110 Q CB 3.135 31.367 28.738 -0.843 0.000 1.327 110 Q HN 0.406 nan 8.270 nan 0.000 0.441 111 V N 1.392 121.159 119.914 -0.245 0.000 2.370 111 V HA 0.804 4.926 4.120 0.003 0.000 0.283 111 V C -0.488 175.543 176.094 -0.106 0.000 1.023 111 V CA -0.802 61.418 62.300 -0.134 0.000 0.857 111 V CB 1.290 33.070 31.823 -0.071 0.000 0.985 111 V HN 0.856 nan 8.190 nan 0.000 0.443 112 A N 4.858 127.668 122.820 -0.016 0.000 2.301 112 A HA 0.810 5.132 4.320 0.003 0.000 0.312 112 A C -0.600 177.033 177.584 0.082 0.000 1.182 112 A CA -0.469 51.632 52.037 0.107 0.000 0.826 112 A CB 1.227 20.369 19.000 0.237 0.000 1.134 112 A HN 0.688 nan 8.150 nan 0.000 0.501 113 V N 3.864 123.829 119.914 0.084 0.000 2.409 113 V HA 0.250 4.372 4.120 0.003 0.000 0.290 113 V C -0.966 175.159 176.094 0.052 0.000 1.017 113 V CA -0.297 62.038 62.300 0.057 0.000 0.841 113 V CB 1.109 32.955 31.823 0.038 0.000 1.003 113 V HN 0.721 nan 8.190 nan 0.000 0.426 114 L N 5.570 126.826 121.223 0.055 0.000 2.268 114 L HA 0.613 4.955 4.340 0.003 0.000 0.289 114 L C 0.215 177.113 176.870 0.047 0.000 1.064 114 L CA 0.966 55.830 54.840 0.040 0.000 0.824 114 L CB 0.376 42.462 42.059 0.044 0.000 1.202 114 L HN 0.705 nan 8.230 nan 0.000 0.433 115 D N -0.182 120.239 120.400 0.036 0.000 3.650 115 D HA 0.121 4.763 4.640 0.003 0.000 0.341 115 D C 0.459 176.778 176.300 0.031 0.000 1.479 115 D CA 0.325 54.362 54.000 0.061 0.000 0.963 115 D CB 1.594 42.462 40.800 0.115 0.000 1.449 115 D HN 0.340 nan 8.370 nan 0.000 0.601 116 T N -1.012 113.571 114.554 0.048 0.000 3.194 116 T HA 0.486 4.838 4.350 0.003 0.000 0.251 116 T C 0.973 175.670 174.700 -0.003 0.000 1.132 116 T CA 0.948 63.053 62.100 0.009 0.000 1.028 116 T CB -0.055 68.818 68.868 0.008 0.000 0.976 116 T HN 0.823 nan 8.240 nan 0.000 0.535 117 G N -0.126 108.674 108.800 0.001 0.000 2.498 117 G HA2 0.180 4.142 3.960 0.003 0.000 0.651 117 G HA3 0.180 4.142 3.960 0.003 0.000 0.651 117 G C -1.310 173.589 174.900 -0.002 0.000 1.284 117 G CA -0.478 44.617 45.100 -0.009 0.000 0.950 117 G HN 0.853 nan 8.290 nan 0.000 0.511 118 V N -0.057 119.866 119.914 0.016 0.000 2.789 118 V HA 0.651 4.773 4.120 0.003 0.000 0.311 118 V C -0.755 175.342 176.094 0.005 0.000 1.073 118 V CA -0.080 62.228 62.300 0.013 0.000 0.921 118 V CB 1.916 33.761 31.823 0.036 0.000 1.009 118 V HN 1.096 nan 8.190 nan 0.000 0.426 119 D N 4.395 124.754 120.400 -0.068 0.000 2.455 119 D HA 0.093 4.735 4.640 0.003 0.000 0.234 119 D C 0.826 177.014 176.300 -0.187 0.000 1.224 119 D CA -0.006 53.891 54.000 -0.171 0.000 0.999 119 D CB 0.141 40.864 40.800 -0.129 0.000 1.072 119 D HN 0.620 nan 8.370 nan 0.000 0.514 120 Y N 0.999 121.296 120.300 -0.004 0.000 2.509 120 Y HA 0.013 4.565 4.550 0.003 0.000 0.293 120 Y C 0.989 176.901 175.900 0.020 0.000 1.133 120 Y CA 0.620 58.723 58.100 0.005 0.000 1.283 120 Y CB -0.277 38.179 38.460 -0.007 0.000 1.001 120 Y HN 0.175 nan 8.280 nan 0.000 0.555 121 D N -0.990 119.240 120.400 -0.284 0.000 2.501 121 D HA 0.021 4.663 4.640 0.003 0.000 0.226 121 D C -0.404 175.847 176.300 -0.082 0.000 1.198 121 D CA -0.518 53.434 54.000 -0.080 0.000 0.830 121 D CB -1.425 39.305 40.800 -0.116 0.000 1.014 121 D HN 0.556 nan 8.370 nan 0.000 0.496 122 H N 1.078 120.057 119.070 -0.152 0.000 3.004 122 H HA 0.083 4.641 4.556 0.004 0.000 0.316 122 H C -1.443 173.845 175.328 -0.066 0.000 1.014 122 H CA -1.138 54.833 56.048 -0.129 0.000 1.454 122 H CB 1.267 30.936 29.762 -0.154 0.000 1.472 122 H HN -0.146 nan 8.280 nan 0.000 0.571 123 P HA -0.131 nan 4.420 nan 0.000 0.221 123 P C 0.505 177.928 177.300 0.206 0.000 1.145 123 P CA 1.190 64.352 63.100 0.103 0.000 0.795 123 P CB 0.326 32.041 31.700 0.026 0.000 0.775 124 D N -2.212 118.440 120.400 0.420 0.000 2.369 124 D HA 0.124 4.767 4.640 0.003 0.000 0.211 124 D C 1.412 177.716 176.300 0.008 0.000 1.077 124 D CA 0.345 54.456 54.000 0.184 0.000 0.842 124 D CB 0.009 40.947 40.800 0.231 0.000 0.947 124 D HN 0.081 nan 8.370 nan 0.000 0.509 125 L N -0.940 120.295 121.223 0.021 0.000 2.547 125 L HA 0.361 4.703 4.340 0.003 0.000 0.218 125 L C 2.333 179.219 176.870 0.028 0.000 1.048 125 L CA 0.432 55.255 54.840 -0.028 0.000 0.859 125 L CB -0.259 41.760 42.059 -0.068 0.000 1.128 125 L HN -0.105 nan 8.230 nan 0.000 0.483 126 A N 1.156 124.016 122.820 0.068 0.000 1.892 126 A HA -0.258 4.064 4.320 0.003 0.000 0.218 126 A C 2.447 180.069 177.584 0.063 0.000 1.188 126 A CA 2.177 54.261 52.037 0.079 0.000 0.631 126 A CB -0.749 18.300 19.000 0.082 0.000 0.822 126 A HN 0.372 nan 8.150 nan 0.000 0.447 127 A N -0.608 122.237 122.820 0.041 0.000 2.076 127 A HA -0.166 4.156 4.320 0.003 0.000 0.220 127 A C 1.651 179.249 177.584 0.023 0.000 1.160 127 A CA 1.833 53.887 52.037 0.028 0.000 0.653 127 A CB -0.474 18.534 19.000 0.013 0.000 0.801 127 A HN 0.544 nan 8.150 nan 0.000 0.455 128 N N -0.983 117.728 118.700 0.017 0.000 2.236 128 N HA 0.211 4.953 4.740 0.003 0.000 0.196 128 N C -0.308 175.228 175.510 0.042 0.000 1.114 128 N CA 0.121 53.176 53.050 0.008 0.000 0.859 128 N CB 0.206 38.676 38.487 -0.029 0.000 0.982 128 N HN 0.428 nan 8.380 nan 0.000 0.493 129 I N 1.064 121.677 120.570 0.071 0.000 2.281 129 I HA 0.166 4.338 4.170 0.003 0.000 0.293 129 I C 0.971 177.180 176.117 0.153 0.000 1.085 129 I CA -0.276 61.092 61.300 0.113 0.000 1.257 129 I CB 1.228 39.297 38.000 0.116 0.000 1.430 129 I HN -0.019 nan 8.210 nan 0.000 0.489 130 A N 6.382 129.342 122.820 0.234 0.000 2.169 130 A HA 0.129 4.451 4.320 0.003 0.000 0.210 130 A C -0.015 177.785 177.584 0.359 0.000 1.168 130 A CA 0.241 52.444 52.037 0.275 0.000 0.813 130 A CB 0.299 19.499 19.000 0.333 0.000 0.861 130 A HN 0.668 nan 8.150 nan 0.000 0.481 131 W N -2.055 119.312 121.300 0.112 0.000 3.707 131 W HA 0.485 5.147 4.660 0.003 0.000 0.294 131 W C -2.076 174.432 176.519 -0.018 0.000 1.248 131 W CA -1.450 55.862 57.345 -0.055 0.000 1.217 131 W CB 0.935 30.170 29.460 -0.375 0.000 1.306 131 W HN -0.024 nan 8.180 nan 0.000 0.532 132 c N 7.697 126.099 118.600 -0.329 0.000 2.455 132 c HA 0.790 5.362 4.570 0.003 0.000 0.321 132 c C -0.769 172.975 174.090 -0.576 0.000 1.102 132 c CA -0.315 55.798 56.329 -0.360 0.000 1.413 132 c CB -0.844 41.563 42.510 -0.173 0.000 1.952 132 c HN 0.391 nan 8.230 nan 0.000 0.428 133 V N 3.814 123.307 119.914 -0.701 0.000 2.864 133 V HA 0.829 4.951 4.120 0.003 0.000 0.314 133 V C 0.047 175.940 176.094 -0.336 0.000 1.073 133 V CA -0.465 61.465 62.300 -0.618 0.000 0.956 133 V CB 1.783 33.074 31.823 -0.887 0.000 1.023 133 V HN 0.714 nan 8.190 nan 0.000 0.435 134 S N 0.790 116.355 115.700 -0.225 0.000 2.503 134 S HA 0.619 5.091 4.470 0.003 0.000 0.301 134 S C 0.561 175.082 174.600 -0.132 0.000 1.087 134 S CA 0.238 58.350 58.200 -0.147 0.000 1.042 134 S CB 1.783 64.923 63.200 -0.100 0.000 1.043 134 S HN 1.219 nan 8.310 nan 0.000 0.489 135 T N 2.342 116.828 114.554 -0.112 0.000 3.182 135 T HA 0.367 4.719 4.350 0.003 0.000 0.277 135 T C 0.380 175.028 174.700 -0.086 0.000 1.013 135 T CA -0.363 61.669 62.100 -0.113 0.000 0.900 135 T CB -0.536 68.245 68.868 -0.145 0.000 1.098 135 T HN 0.498 nan 8.240 nan 0.000 0.543 136 L N 2.177 123.363 121.223 -0.062 0.000 2.490 136 L HA 0.290 4.632 4.340 0.003 0.000 0.274 136 L C 0.933 177.779 176.870 -0.039 0.000 1.201 136 L CA -0.071 54.745 54.840 -0.041 0.000 0.869 136 L CB 0.022 42.062 42.059 -0.032 0.000 1.123 136 L HN 0.434 nan 8.230 nan 0.000 0.484 137 R N 2.077 122.560 120.500 -0.028 0.000 3.951 137 R HA -0.199 4.143 4.340 0.003 0.000 0.352 137 R C 0.968 177.251 176.300 -0.029 0.000 1.178 137 R CA 0.597 56.684 56.100 -0.022 0.000 0.949 137 R CB -2.287 28.001 30.300 -0.021 0.000 1.452 137 R HN 1.177 nan 8.270 nan 0.000 0.540 138 G N 0.303 109.070 108.800 -0.054 0.000 2.176 138 G HA2 -0.346 3.616 3.960 0.003 0.000 0.253 138 G HA3 -0.346 3.616 3.960 0.003 0.000 0.253 138 G C -0.081 174.804 174.900 -0.024 0.000 0.979 138 G CA 0.666 45.727 45.100 -0.065 0.000 0.641 138 G HN 0.410 nan 8.290 nan 0.000 0.530 139 K N 0.931 121.316 120.400 -0.024 0.000 2.367 139 K HA 0.637 4.959 4.320 0.003 0.000 0.263 139 K C -0.112 176.481 176.600 -0.012 0.000 1.000 139 K CA -0.927 55.365 56.287 0.008 0.000 0.891 139 K CB 2.906 35.408 32.500 0.003 0.000 1.117 139 K HN 0.056 nan 8.250 nan 0.000 0.443 140 V N 2.652 122.580 119.914 0.023 0.000 2.420 140 V HA -0.042 4.081 4.120 0.003 0.000 0.274 140 V C 0.481 176.573 176.094 -0.004 0.000 1.003 140 V CA 0.287 62.589 62.300 0.003 0.000 1.092 140 V CB 0.213 32.082 31.823 0.076 0.000 1.002 140 V HN 0.839 nan 8.190 nan 0.000 0.473 141 S N 3.636 119.309 115.700 -0.045 0.000 2.578 141 S HA 0.551 5.023 4.470 0.003 0.000 0.301 141 S C 0.512 175.063 174.600 -0.082 0.000 1.091 141 S CA -0.303 57.870 58.200 -0.046 0.000 1.032 141 S CB 1.941 65.111 63.200 -0.049 0.000 1.064 141 S HN 0.734 nan 8.310 nan 0.000 0.508 142 T N 2.520 117.038 114.554 -0.060 0.000 3.209 142 T HA 0.281 4.633 4.350 0.003 0.000 0.295 142 T C -0.431 174.220 174.700 -0.082 0.000 0.977 142 T CA -0.220 61.835 62.100 -0.076 0.000 0.922 142 T CB -0.100 68.786 68.868 0.030 0.000 1.152 142 T HN 0.506 nan 8.240 nan 0.000 0.527 143 K N 1.767 122.121 120.400 -0.077 0.000 2.379 143 K HA 0.254 4.576 4.320 0.003 0.000 0.284 143 K C 1.031 177.559 176.600 -0.121 0.000 1.044 143 K CA -0.224 56.014 56.287 -0.082 0.000 0.974 143 K CB 1.020 33.489 32.500 -0.053 0.000 0.962 143 K HN 0.235 nan 8.250 nan 0.000 0.474 144 L N 3.265 124.380 121.223 -0.180 0.000 2.127 144 L HA -0.244 4.098 4.340 0.003 0.000 0.211 144 L C 2.575 179.399 176.870 -0.076 0.000 1.089 144 L CA 1.459 56.120 54.840 -0.299 0.000 0.757 144 L CB -0.411 41.309 42.059 -0.564 0.000 0.899 144 L HN 0.658 nan 8.230 nan 0.000 0.434 145 R N -0.489 119.996 120.500 -0.026 0.000 2.189 145 R HA -0.139 4.203 4.340 0.003 0.000 0.223 145 R C 1.003 177.310 176.300 0.010 0.000 1.092 145 R CA 1.619 57.735 56.100 0.027 0.000 0.989 145 R CB -0.320 29.988 30.300 0.014 0.000 0.876 145 R HN 0.332 nan 8.270 nan 0.000 0.457 146 D N 0.797 121.183 120.400 -0.023 0.000 2.301 146 D HA -0.034 4.608 4.640 0.003 0.000 0.206 146 D C 1.828 178.105 176.300 -0.038 0.000 0.979 146 D CA 1.016 54.997 54.000 -0.031 0.000 0.874 146 D CB 0.099 40.871 40.800 -0.047 0.000 0.968 146 D HN 0.455 nan 8.370 nan 0.000 0.510 147 c N 0.690 119.259 118.600 -0.051 0.000 2.618 147 c HA 0.647 5.219 4.570 0.003 0.000 0.264 147 c C 1.283 175.384 174.090 0.018 0.000 1.334 147 c CA -0.663 55.627 56.329 -0.065 0.000 1.731 147 c CB -1.024 41.399 42.510 -0.145 0.000 1.852 147 c HN 0.084 nan 8.230 nan 0.000 0.566 148 A N 1.507 124.379 122.820 0.087 0.000 2.407 148 A HA 0.408 4.730 4.320 0.003 0.000 0.248 148 A C -0.146 177.455 177.584 0.027 0.000 1.082 148 A CA 0.043 52.159 52.037 0.132 0.000 0.785 148 A CB 0.064 19.165 19.000 0.169 0.000 1.020 148 A HN 0.542 nan 8.150 nan 0.000 0.489 149 D N 1.042 121.437 120.400 -0.009 0.000 2.346 149 D HA 0.129 4.771 4.640 0.003 0.000 0.260 149 D C 0.744 177.006 176.300 -0.063 0.000 1.252 149 D CA 0.125 54.097 54.000 -0.046 0.000 0.895 149 D CB 0.712 41.462 40.800 -0.082 0.000 1.097 149 D HN 0.372 nan 8.370 nan 0.000 0.489 150 Q N 2.625 122.396 119.800 -0.047 0.000 2.451 150 Q HA -0.016 4.326 4.340 0.003 0.000 0.206 150 Q C 0.925 176.889 176.000 -0.060 0.000 0.947 150 Q CA 0.332 56.105 55.803 -0.049 0.000 0.937 150 Q CB 0.263 28.983 28.738 -0.030 0.000 1.025 150 Q HN 0.583 nan 8.270 nan 0.000 0.511 151 N N -0.978 117.678 118.700 -0.073 0.000 2.606 151 N HA -0.015 4.727 4.740 0.003 0.000 0.208 151 N C 1.033 176.461 175.510 -0.136 0.000 1.046 151 N CA 1.349 54.362 53.050 -0.062 0.000 0.891 151 N CB 1.187 39.657 38.487 -0.027 0.000 1.344 151 N HN 0.215 nan 8.380 nan 0.000 0.437 152 G N 0.340 109.008 108.800 -0.219 0.000 2.428 152 G HA2 -0.218 3.744 3.960 0.003 0.000 0.199 152 G HA3 -0.218 3.744 3.960 0.003 0.000 0.199 152 G C 0.893 175.676 174.900 -0.194 0.000 1.005 152 G CA 0.404 45.161 45.100 -0.571 0.000 0.671 152 G HN 0.513 nan 8.290 nan 0.000 0.485 153 H N 1.377 120.396 119.070 -0.084 0.000 2.321 153 H HA -0.062 4.496 4.556 0.003 0.000 0.300 153 H C 2.691 178.040 175.328 0.035 0.000 1.087 153 H CA 2.690 58.747 56.048 0.015 0.000 1.319 153 H CB -0.482 29.276 29.762 -0.007 0.000 1.379 153 H HN 0.430 nan 8.280 nan 0.000 0.501 154 G N -0.607 108.271 108.800 0.130 0.000 2.408 154 G HA2 -0.211 3.751 3.960 0.003 0.000 0.217 154 G HA3 -0.211 3.751 3.960 0.003 0.000 0.217 154 G C 1.779 176.680 174.900 0.001 0.000 1.150 154 G CA 1.074 46.216 45.100 0.071 0.000 0.776 154 G HN 0.404 nan 8.290 nan 0.000 0.542 155 T N -0.067 114.468 114.554 -0.033 0.000 2.699 155 T HA -0.173 4.179 4.350 0.003 0.000 0.268 155 T C 1.987 176.658 174.700 -0.048 0.000 1.036 155 T CA 1.347 63.406 62.100 -0.068 0.000 1.147 155 T CB -0.429 68.365 68.868 -0.123 0.000 0.862 155 T HN 0.389 nan 8.240 nan 0.000 0.446 156 H N 0.517 119.540 119.070 -0.078 0.000 2.267 156 H HA -0.064 4.494 4.556 0.003 0.000 0.297 156 H C 2.388 177.647 175.328 -0.115 0.000 1.080 156 H CA 1.751 57.768 56.048 -0.051 0.000 1.278 156 H CB -0.454 29.295 29.762 -0.022 0.000 1.365 156 H HN 0.136 nan 8.280 nan 0.000 0.489 157 V N 1.294 121.213 119.914 0.008 0.000 2.380 157 V HA -0.273 3.849 4.120 0.003 0.000 0.251 157 V C 2.816 178.859 176.094 -0.086 0.000 1.063 157 V CA 1.884 64.152 62.300 -0.054 0.000 1.055 157 V CB -0.527 31.253 31.823 -0.071 0.000 0.657 157 V HN 0.349 nan 8.190 nan 0.000 0.455 158 I N 0.305 120.828 120.570 -0.079 0.000 2.315 158 I HA -0.119 4.053 4.170 0.003 0.000 0.248 158 I C 2.516 178.556 176.117 -0.130 0.000 1.117 158 I CA 1.573 62.823 61.300 -0.084 0.000 1.404 158 I CB -0.744 37.222 38.000 -0.057 0.000 1.071 158 I HN 0.392 nan 8.210 nan 0.000 0.419 159 G N -0.068 108.624 108.800 -0.180 0.000 2.422 159 G HA2 -0.184 3.778 3.960 0.003 0.000 0.218 159 G HA3 -0.184 3.778 3.960 0.003 0.000 0.218 159 G C 1.627 176.396 174.900 -0.218 0.000 1.140 159 G CA 1.131 46.104 45.100 -0.211 0.000 0.775 159 G HN 0.270 nan 8.290 nan 0.000 0.545 160 T N 1.567 115.963 114.554 -0.264 0.000 2.699 160 T HA -0.124 4.228 4.350 0.003 0.000 0.268 160 T C 2.315 176.861 174.700 -0.257 0.000 1.036 160 T CA 1.202 63.119 62.100 -0.304 0.000 1.147 160 T CB -0.147 68.500 68.868 -0.367 0.000 0.862 160 T HN 0.317 nan 8.240 nan 0.000 0.446 161 I N 0.299 120.763 120.570 -0.177 0.000 2.333 161 I HA 0.057 4.229 4.170 0.003 0.000 0.246 161 I C 2.183 178.236 176.117 -0.106 0.000 1.106 161 I CA 1.123 62.351 61.300 -0.120 0.000 1.411 161 I CB -0.113 37.838 38.000 -0.082 0.000 1.082 161 I HN 0.194 nan 8.210 nan 0.000 0.420 162 A N 0.206 122.953 122.820 -0.121 0.000 2.674 162 A HA 0.641 4.963 4.320 0.003 0.000 0.274 162 A C 0.709 178.213 177.584 -0.134 0.000 1.065 162 A CA -0.112 51.853 52.037 -0.120 0.000 0.978 162 A CB -0.175 18.770 19.000 -0.092 0.000 1.242 162 A HN 0.151 nan 8.150 nan 0.000 0.583 163 A N 0.363 123.097 122.820 -0.142 0.000 2.520 163 A HA 0.492 4.814 4.320 0.003 0.000 0.235 163 A C 0.304 177.801 177.584 -0.145 0.000 1.065 163 A CA 0.070 52.028 52.037 -0.132 0.000 0.764 163 A CB -0.207 18.728 19.000 -0.109 0.000 1.002 163 A HN 0.575 nan 8.150 nan 0.000 0.502 164 L N 1.754 122.910 121.223 -0.112 0.000 2.453 164 L HA 0.021 4.364 4.340 0.003 0.000 0.272 164 L C 0.849 177.628 176.870 -0.151 0.000 1.182 164 L CA -0.246 54.518 54.840 -0.127 0.000 0.858 164 L CB 0.030 42.050 42.059 -0.064 0.000 1.120 164 L HN 0.764 nan 8.230 nan 0.000 0.474 165 N N 3.719 122.277 118.700 -0.236 0.000 2.402 165 N HA 0.093 4.836 4.740 0.003 0.000 0.259 165 N C -0.821 174.629 175.510 -0.101 0.000 1.167 165 N CA -0.017 52.899 53.050 -0.223 0.000 0.949 165 N CB -0.250 37.996 38.487 -0.401 0.000 1.212 165 N HN 0.739 nan 8.380 nan 0.000 0.493 166 N N 1.076 119.747 118.700 -0.049 0.000 3.526 166 N HA 0.219 4.961 4.740 0.003 0.000 0.328 166 N C 0.227 175.737 175.510 -0.000 0.000 1.601 166 N CA -0.554 52.486 53.050 -0.018 0.000 0.834 166 N CB 0.034 38.513 38.487 -0.012 0.000 1.983 166 N HN -0.087 nan 8.380 nan 0.000 0.579 167 D N -0.305 120.098 120.400 0.006 0.000 2.345 167 D HA -0.140 4.502 4.640 0.003 0.000 0.190 167 D C 0.694 176.996 176.300 0.004 0.000 1.024 167 D CA 2.250 56.256 54.000 0.009 0.000 0.893 167 D CB -0.122 40.687 40.800 0.016 0.000 0.907 167 D HN 0.612 nan 8.370 nan 0.000 0.452 168 I N -6.573 114.001 120.570 0.008 0.000 3.145 168 I HA 0.558 4.730 4.170 0.003 0.000 0.313 168 I C 1.170 177.267 176.117 -0.033 0.000 1.122 168 I CA -0.463 60.840 61.300 0.006 0.000 0.987 168 I CB 1.987 40.029 38.000 0.070 0.000 1.236 168 I HN 0.173 nan 8.210 nan 0.000 0.453 169 G N 2.112 110.813 108.800 -0.165 0.000 2.651 169 G HA2 -0.208 3.754 3.960 0.003 0.000 0.315 169 G HA3 -0.208 3.754 3.960 0.003 0.000 0.315 169 G C 0.201 174.911 174.900 -0.317 0.000 1.258 169 G CA 1.573 46.379 45.100 -0.491 0.000 1.002 169 G HN 1.748 nan 8.290 nan 0.000 0.551 170 V N -3.329 116.536 119.914 -0.082 0.000 3.707 170 V HA 0.948 5.070 4.120 0.003 0.000 0.293 170 V C 0.330 176.412 176.094 -0.020 0.000 1.307 170 V CA 0.084 62.358 62.300 -0.042 0.000 0.971 170 V CB 1.119 32.940 31.823 -0.003 0.000 1.263 170 V HN 2.152 nan 8.190 nan 0.000 0.473 171 V N -0.704 119.200 119.914 -0.016 0.000 3.000 171 V HA 0.818 4.940 4.120 0.003 0.000 0.300 171 V C 0.174 176.246 176.094 -0.037 0.000 1.251 171 V CA 0.488 62.759 62.300 -0.048 0.000 0.972 171 V CB 1.649 33.469 31.823 -0.005 0.000 1.065 171 V HN 1.521 nan 8.190 nan 0.000 0.431 172 G N 2.867 111.603 108.800 -0.107 0.000 2.522 172 G HA2 0.473 4.435 3.960 0.003 0.000 0.304 172 G HA3 0.473 4.435 3.960 0.003 0.000 0.304 172 G C 0.904 175.835 174.900 0.051 0.000 1.210 172 G CA 0.220 45.274 45.100 -0.077 0.000 0.960 172 G HN 0.852 nan 8.290 nan 0.000 0.497 173 V N 0.575 120.524 119.914 0.059 0.000 2.343 173 V HA -0.007 4.115 4.120 0.003 0.000 0.247 173 V C 1.972 178.239 176.094 0.289 0.000 1.051 173 V CA 2.216 64.637 62.300 0.202 0.000 1.036 173 V CB -0.505 31.376 31.823 0.096 0.000 0.654 173 V HN 0.803 nan 8.190 nan 0.000 0.451 174 A N 0.559 123.424 122.820 0.075 0.000 2.923 174 A HA 0.530 4.852 4.320 0.003 0.000 0.343 174 A C -1.528 175.949 177.584 -0.177 0.000 1.199 174 A CA -1.042 50.988 52.037 -0.013 0.000 0.878 174 A CB 0.426 19.430 19.000 0.008 0.000 1.104 174 A HN 0.326 nan 8.150 nan 0.000 0.483 175 P HA 0.002 nan 4.420 nan 0.000 0.241 175 P C 1.155 178.286 177.300 -0.282 0.000 1.191 175 P CA 1.202 64.068 63.100 -0.390 0.000 0.771 175 P CB 0.361 31.661 31.700 -0.667 0.000 0.929 176 G N -0.146 108.508 108.800 -0.245 0.000 3.088 176 G HA2 0.068 4.030 3.960 0.003 0.000 0.217 176 G HA3 0.068 4.030 3.960 0.003 0.000 0.217 176 G C 0.310 175.153 174.900 -0.095 0.000 1.159 176 G CA 0.054 45.066 45.100 -0.147 0.000 0.760 176 G HN 0.208 nan 8.290 nan 0.000 0.550 177 V N 0.909 120.768 119.914 -0.091 0.000 2.614 177 V HA 0.207 4.329 4.120 0.003 0.000 0.291 177 V C 0.214 176.267 176.094 -0.068 0.000 1.049 177 V CA -0.536 61.721 62.300 -0.072 0.000 1.038 177 V CB 1.348 33.132 31.823 -0.064 0.000 0.980 177 V HN 0.377 nan 8.190 nan 0.000 0.481 178 Q N 5.005 124.764 119.800 -0.069 0.000 2.337 178 Q HA 0.296 4.638 4.340 0.003 0.000 0.270 178 Q C -0.716 175.236 176.000 -0.081 0.000 1.002 178 Q CA 0.088 55.860 55.803 -0.053 0.000 0.888 178 Q CB 0.891 29.593 28.738 -0.059 0.000 1.222 178 Q HN 0.528 nan 8.270 nan 0.000 0.400 179 I N 3.605 124.177 120.570 0.003 0.000 2.406 179 I HA 0.198 4.370 4.170 0.003 0.000 0.290 179 I C -0.922 175.329 176.117 0.224 0.000 0.999 179 I CA -0.759 60.559 61.300 0.032 0.000 1.124 179 I CB 0.981 38.999 38.000 0.031 0.000 1.289 179 I HN 0.526 nan 8.210 nan 0.000 0.441 180 Y N 3.611 123.973 120.300 0.103 0.000 2.383 180 Y HA 0.213 4.765 4.550 0.003 0.000 0.344 180 Y C 0.970 176.886 175.900 0.026 0.000 0.986 180 Y CA -0.990 57.197 58.100 0.144 0.000 1.175 180 Y CB 1.279 39.904 38.460 0.275 0.000 1.152 180 Y HN 0.425 nan 8.280 nan 0.000 0.511 181 S N 3.589 119.351 115.700 0.103 0.000 2.430 181 S HA 0.542 5.014 4.470 0.003 0.000 0.289 181 S C -0.782 173.745 174.600 -0.122 0.000 1.143 181 S CA -0.538 57.662 58.200 0.001 0.000 1.067 181 S CB -0.119 63.082 63.200 0.002 0.000 0.964 181 S HN 0.356 nan 8.310 nan 0.000 0.485 182 V N 7.240 127.105 119.914 -0.082 0.000 2.284 182 V HA 0.379 4.501 4.120 0.003 0.000 0.274 182 V C 0.384 176.428 176.094 -0.083 0.000 1.023 182 V CA -0.862 61.355 62.300 -0.139 0.000 0.808 182 V CB 0.572 32.349 31.823 -0.077 0.000 1.035 182 V HN 0.865 nan 8.190 nan 0.000 0.445 183 R N 3.849 124.289 120.500 -0.100 0.000 2.413 183 R HA 0.189 4.532 4.340 0.003 0.000 0.333 183 R C 0.720 176.988 176.300 -0.053 0.000 1.074 183 R CA 0.312 56.375 56.100 -0.061 0.000 0.982 183 R CB 0.562 30.825 30.300 -0.062 0.000 0.981 183 R HN 0.668 nan 8.270 nan 0.000 0.452 184 V N 2.749 122.647 119.914 -0.027 0.000 3.528 184 V HA 0.332 4.455 4.120 0.003 0.000 0.294 184 V C 0.009 176.101 176.094 -0.003 0.000 1.404 184 V CA -0.144 62.146 62.300 -0.016 0.000 1.065 184 V CB -0.194 31.628 31.823 -0.002 0.000 0.904 184 V HN 0.448 nan 8.190 nan 0.000 0.435 185 L N 1.926 123.144 121.223 -0.010 0.000 2.381 185 L HA 0.660 5.002 4.340 0.003 0.000 0.268 185 L C -0.254 176.604 176.870 -0.020 0.000 0.997 185 L CA -0.851 53.982 54.840 -0.013 0.000 0.818 185 L CB 1.953 43.994 42.059 -0.030 0.000 1.310 185 L HN 0.271 nan 8.230 nan 0.000 0.416 186 D N 1.535 121.924 120.400 -0.017 0.000 2.425 186 D HA 0.227 4.869 4.640 0.003 0.000 0.274 186 D C 1.134 177.420 176.300 -0.024 0.000 1.242 186 D CA -0.046 53.944 54.000 -0.018 0.000 1.060 186 D CB 0.562 41.355 40.800 -0.012 0.000 1.112 186 D HN 0.510 nan 8.370 nan 0.000 0.561 187 A N -0.940 121.867 122.820 -0.021 0.000 2.070 187 A HA -0.151 4.171 4.320 0.003 0.000 0.220 187 A C 2.066 179.636 177.584 -0.025 0.000 1.159 187 A CA 1.198 53.221 52.037 -0.023 0.000 0.656 187 A CB -0.615 18.373 19.000 -0.019 0.000 0.800 187 A HN 0.500 nan 8.150 nan 0.000 0.453 188 R N -1.922 118.563 120.500 -0.025 0.000 2.312 188 R HA 0.263 4.605 4.340 0.003 0.000 0.205 188 R C 1.174 177.446 176.300 -0.046 0.000 0.904 188 R CA 0.549 56.633 56.100 -0.027 0.000 1.052 188 R CB 0.152 30.441 30.300 -0.018 0.000 1.014 188 R HN 0.639 nan 8.270 nan 0.000 0.503 189 G N 0.775 109.540 108.800 -0.058 0.000 2.132 189 G HA2 -0.265 3.697 3.960 0.003 0.000 0.234 189 G HA3 -0.265 3.697 3.960 0.003 0.000 0.234 189 G C -0.046 174.811 174.900 -0.072 0.000 0.989 189 G CA 0.278 45.318 45.100 -0.100 0.000 0.676 189 G HN 0.294 nan 8.290 nan 0.000 0.522 190 S N -0.428 115.253 115.700 -0.032 0.000 2.578 190 S HA 0.794 5.266 4.470 0.003 0.000 0.283 190 S C 0.405 175.016 174.600 0.018 0.000 1.195 190 S CA 0.523 58.722 58.200 -0.002 0.000 1.050 190 S CB 1.419 64.624 63.200 0.008 0.000 1.012 190 S HN 1.670 nan 8.310 nan 0.000 0.511 191 G N 1.714 110.546 108.800 0.053 0.000 2.731 191 G HA2 0.496 4.458 3.960 0.003 0.000 0.298 191 G HA3 0.496 4.458 3.960 0.003 0.000 0.298 191 G C -0.746 174.241 174.900 0.146 0.000 1.424 191 G CA -0.608 44.537 45.100 0.076 0.000 1.029 191 G HN 0.875 nan 8.290 nan 0.000 0.518 192 S N 1.429 117.215 115.700 0.144 0.000 2.584 192 S HA 0.284 4.757 4.470 0.003 0.000 0.273 192 S C 0.919 175.714 174.600 0.326 0.000 1.311 192 S CA -0.581 57.746 58.200 0.213 0.000 1.034 192 S CB 0.935 64.218 63.200 0.138 0.000 0.939 192 S HN 0.574 nan 8.310 nan 0.000 0.513 193 Y N 1.878 122.268 120.300 0.150 0.000 2.114 193 Y HA -0.266 4.286 4.550 0.003 0.000 0.282 193 Y C 3.209 179.267 175.900 0.262 0.000 1.165 193 Y CA 1.380 59.590 58.100 0.184 0.000 1.148 193 Y CB -0.508 38.074 38.460 0.204 0.000 0.972 193 Y HN 0.965 nan 8.280 nan 0.000 0.504 194 S N 0.358 116.351 115.700 0.489 0.000 2.378 194 S HA -0.297 4.175 4.470 0.003 0.000 0.229 194 S C 1.549 176.274 174.600 0.208 0.000 1.052 194 S CA 2.004 60.426 58.200 0.370 0.000 1.084 194 S CB -0.740 62.565 63.200 0.175 0.000 0.950 194 S HN 0.411 nan 8.310 nan 0.000 0.440 195 D N 1.438 121.907 120.400 0.115 0.000 2.218 195 D HA 0.065 4.707 4.640 0.003 0.000 0.204 195 D C 1.881 178.202 176.300 0.036 0.000 0.976 195 D CA 1.062 55.076 54.000 0.022 0.000 0.853 195 D CB -0.379 40.430 40.800 0.015 0.000 0.939 195 D HN 0.542 nan 8.370 nan 0.000 0.481 196 I N 0.755 121.378 120.570 0.088 0.000 2.286 196 I HA -0.170 4.002 4.170 0.003 0.000 0.245 196 I C 2.439 178.609 176.117 0.089 0.000 1.104 196 I CA 0.724 62.058 61.300 0.055 0.000 1.397 196 I CB -0.171 37.830 38.000 0.001 0.000 1.072 196 I HN -0.083 nan 8.210 nan 0.000 0.417 197 A N 1.306 124.232 122.820 0.178 0.000 1.908 197 A HA -0.196 4.126 4.320 0.003 0.000 0.218 197 A C 2.291 180.076 177.584 0.335 0.000 1.181 197 A CA 1.602 53.794 52.037 0.259 0.000 0.627 197 A CB -0.871 18.421 19.000 0.486 0.000 0.818 197 A HN 0.365 nan 8.150 nan 0.000 0.445 198 I N -0.320 120.392 120.570 0.237 0.000 2.127 198 I HA -0.235 3.937 4.170 0.003 0.000 0.241 198 I C 2.780 178.893 176.117 -0.008 0.000 1.075 198 I CA 1.218 62.481 61.300 -0.062 0.000 1.334 198 I CB -0.867 36.787 38.000 -0.577 0.000 1.040 198 I HN 0.396 nan 8.210 nan 0.000 0.405 199 G N 1.402 110.198 108.800 -0.007 0.000 2.513 199 G HA2 -0.277 3.685 3.960 0.003 0.000 0.219 199 G HA3 -0.277 3.685 3.960 0.003 0.000 0.219 199 G C 1.684 176.635 174.900 0.085 0.000 1.160 199 G CA 1.120 46.232 45.100 0.020 0.000 0.767 199 G HN 0.369 nan 8.290 nan 0.000 0.571 200 I N 0.542 121.173 120.570 0.103 0.000 2.208 200 I HA -0.178 3.994 4.170 0.003 0.000 0.245 200 I C 2.666 178.874 176.117 0.151 0.000 1.097 200 I CA 1.694 63.065 61.300 0.118 0.000 1.363 200 I CB -0.281 37.776 38.000 0.095 0.000 1.051 200 I HN 0.357 nan 8.210 nan 0.000 0.413 201 E N 0.695 121.009 120.200 0.189 0.000 2.077 201 E HA -0.256 4.096 4.350 0.003 0.000 0.193 201 E C 2.201 178.931 176.600 0.217 0.000 0.989 201 E CA 1.116 57.653 56.400 0.229 0.000 0.800 201 E CB 0.087 29.997 29.700 0.349 0.000 0.746 201 E HN 0.379 nan 8.360 nan 0.000 0.452 202 Q N -0.280 119.642 119.800 0.203 0.000 2.226 202 Q HA -0.108 4.234 4.340 0.003 0.000 0.204 202 Q C 1.943 178.162 176.000 0.364 0.000 0.975 202 Q CA 1.299 57.268 55.803 0.276 0.000 0.866 202 Q CB -0.104 28.746 28.738 0.186 0.000 0.915 202 Q HN 0.409 nan 8.270 nan 0.000 0.440 203 A N -0.027 122.967 122.820 0.290 0.000 2.072 203 A HA 0.028 4.350 4.320 0.003 0.000 0.216 203 A C 2.007 179.756 177.584 0.275 0.000 1.156 203 A CA 0.350 52.594 52.037 0.345 0.000 0.701 203 A CB -0.153 19.002 19.000 0.257 0.000 0.816 203 A HN 0.263 nan 8.150 nan 0.000 0.458 204 I N -0.536 120.152 120.570 0.196 0.000 2.585 204 I HA -0.091 4.081 4.170 0.003 0.000 0.254 204 I C 2.100 178.286 176.117 0.116 0.000 1.129 204 I CA 0.499 61.882 61.300 0.140 0.000 1.455 204 I CB -0.227 37.840 38.000 0.112 0.000 1.111 204 I HN 0.215 nan 8.210 nan 0.000 0.433 205 L N 0.934 122.231 121.223 0.122 0.000 2.046 205 L HA -0.025 4.317 4.340 0.003 0.000 0.208 205 L C 1.453 178.295 176.870 -0.045 0.000 1.077 205 L CA 0.930 55.806 54.840 0.061 0.000 0.747 205 L CB -1.440 40.675 42.059 0.093 0.000 0.896 205 L HN 0.482 nan 8.230 nan 0.000 0.432 206 G N -0.270 108.491 108.800 -0.065 0.000 2.894 206 G HA2 -0.241 3.721 3.960 0.003 0.000 0.247 206 G HA3 -0.241 3.721 3.960 0.003 0.000 0.247 206 G C -1.855 172.431 174.900 -1.024 0.000 1.442 206 G CA -0.209 44.605 45.100 -0.477 0.000 0.897 206 G HN 0.110 nan 8.290 nan 0.000 0.550 207 P HA -0.044 nan 4.420 nan 0.000 0.220 207 P C 1.109 178.026 177.300 -0.638 0.000 1.144 207 P CA 1.988 64.160 63.100 -1.545 0.000 0.800 207 P CB -0.138 30.793 31.700 -1.281 0.000 0.772 208 D N -1.963 118.192 120.400 -0.408 0.000 2.339 208 D HA 0.098 4.740 4.640 0.003 0.000 0.217 208 D C 1.444 177.669 176.300 -0.126 0.000 1.050 208 D CA 0.409 54.282 54.000 -0.211 0.000 0.856 208 D CB -1.037 39.673 40.800 -0.150 0.000 0.922 208 D HN 0.182 nan 8.370 nan 0.000 0.518 209 G N -0.557 108.174 108.800 -0.115 0.000 2.175 209 G HA2 -0.241 3.721 3.960 0.003 0.000 0.265 209 G HA3 -0.241 3.721 3.960 0.003 0.000 0.265 209 G C 0.031 174.927 174.900 -0.006 0.000 0.979 209 G CA 0.556 45.642 45.100 -0.024 0.000 0.663 209 G HN 0.441 nan 8.290 nan 0.000 0.533 210 V N -0.405 119.494 119.914 -0.025 0.000 2.656 210 V HA 0.745 4.867 4.120 0.003 0.000 0.307 210 V C 1.051 177.145 176.094 -0.000 0.000 1.051 210 V CA 0.088 62.384 62.300 -0.008 0.000 0.893 210 V CB 1.552 33.364 31.823 -0.018 0.000 0.999 210 V HN 0.638 nan 8.190 nan 0.000 0.426 211 A N 2.603 125.433 122.820 0.018 0.000 1.903 211 A HA 0.081 4.403 4.320 0.003 0.000 0.213 211 A C 0.972 178.566 177.584 0.016 0.000 1.185 211 A CA 1.307 53.360 52.037 0.026 0.000 0.628 211 A CB -0.025 19.000 19.000 0.040 0.000 0.830 211 A HN 0.753 nan 8.150 nan 0.000 0.446 212 D N -1.054 119.353 120.400 0.011 0.000 2.656 212 D HA 0.129 4.771 4.640 0.003 0.000 0.303 212 D C 1.043 177.345 176.300 0.003 0.000 1.199 212 D CA -0.110 53.895 54.000 0.008 0.000 0.797 212 D CB 0.169 40.976 40.800 0.011 0.000 1.170 212 D HN 0.404 nan 8.370 nan 0.000 0.509 213 K N 0.767 121.165 120.400 -0.003 0.000 2.189 213 K HA -0.227 4.095 4.320 0.003 0.000 0.207 213 K C 0.596 177.195 176.600 -0.002 0.000 1.046 213 K CA 2.258 58.541 56.287 -0.007 0.000 0.928 213 K CB 0.114 32.605 32.500 -0.014 0.000 0.720 213 K HN 0.242 nan 8.250 nan 0.000 0.458 214 D N -2.917 117.484 120.400 0.001 0.000 2.490 214 D HA 0.081 4.723 4.640 0.003 0.000 0.246 214 D C 0.991 177.295 176.300 0.006 0.000 1.196 214 D CA 0.517 54.519 54.000 0.003 0.000 0.812 214 D CB 0.544 41.347 40.800 0.004 0.000 1.191 214 D HN 0.394 nan 8.370 nan 0.000 0.531 215 G N 1.996 110.800 108.800 0.007 0.000 2.144 215 G HA2 -0.251 3.711 3.960 0.003 0.000 0.218 215 G HA3 -0.251 3.711 3.960 0.003 0.000 0.218 215 G C 0.266 175.171 174.900 0.008 0.000 0.988 215 G CA 0.474 45.578 45.100 0.007 0.000 0.659 215 G HN 0.533 nan 8.290 nan 0.000 0.522 216 D N -1.199 119.207 120.400 0.010 0.000 2.395 216 D HA 0.422 5.064 4.640 0.003 0.000 0.213 216 D C 1.773 178.080 176.300 0.012 0.000 1.110 216 D CA 0.611 54.618 54.000 0.011 0.000 0.835 216 D CB -0.020 40.788 40.800 0.014 0.000 0.965 216 D HN 1.403 nan 8.370 nan 0.000 0.505 217 G N 0.446 109.252 108.800 0.011 0.000 2.162 217 G HA2 -0.240 3.722 3.960 0.003 0.000 0.260 217 G HA3 -0.240 3.722 3.960 0.003 0.000 0.260 217 G C -0.040 174.866 174.900 0.009 0.000 0.976 217 G CA 0.244 45.349 45.100 0.009 0.000 0.655 217 G HN 0.361 nan 8.290 nan 0.000 0.533 218 I N 1.040 121.618 120.570 0.014 0.000 2.315 218 I HA 0.449 4.621 4.170 0.003 0.000 0.291 218 I C 1.397 177.523 176.117 0.014 0.000 1.006 218 I CA -0.600 60.710 61.300 0.017 0.000 1.265 218 I CB 0.829 38.847 38.000 0.030 0.000 1.387 218 I HN 0.040 nan 8.210 nan 0.000 0.475 219 I N 4.032 124.608 120.570 0.009 0.000 3.744 219 I HA 0.215 4.387 4.170 0.003 0.000 0.240 219 I C 1.243 177.362 176.117 0.004 0.000 1.096 219 I CA 0.073 61.378 61.300 0.009 0.000 1.558 219 I CB -0.102 37.905 38.000 0.012 0.000 1.531 219 I HN 0.549 nan 8.210 nan 0.000 0.459 220 A N 1.143 123.961 122.820 -0.004 0.000 2.488 220 A HA 0.424 4.747 4.320 0.003 0.000 0.249 220 A C 1.051 178.628 177.584 -0.012 0.000 1.083 220 A CA 0.729 52.756 52.037 -0.016 0.000 0.768 220 A CB -0.477 18.508 19.000 -0.024 0.000 1.017 220 A HN 0.919 nan 8.150 nan 0.000 0.496 221 G N 1.574 110.351 108.800 -0.038 0.000 2.157 221 G HA2 -0.178 3.784 3.960 0.003 0.000 0.239 221 G HA3 -0.178 3.784 3.960 0.003 0.000 0.239 221 G C -0.126 174.782 174.900 0.013 0.000 0.982 221 G CA 0.328 45.415 45.100 -0.023 0.000 0.650 221 G HN 0.970 nan 8.290 nan 0.000 0.527 222 D N 0.621 121.016 120.400 -0.008 0.000 2.427 222 D HA 0.466 5.108 4.640 0.003 0.000 0.226 222 D C -0.270 176.023 176.300 -0.011 0.000 1.076 222 D CA -2.068 51.945 54.000 0.022 0.000 0.849 222 D CB 1.686 42.499 40.800 0.023 0.000 1.052 222 D HN 0.087 nan 8.370 nan 0.000 0.515 223 P HA -0.145 nan 4.420 nan 0.000 0.217 223 P C 0.364 177.663 177.300 -0.001 0.000 1.148 223 P CA 1.033 64.130 63.100 -0.005 0.000 0.828 223 P CB 0.509 32.251 31.700 0.069 0.000 0.783 224 D N -0.778 119.628 120.400 0.011 0.000 2.347 224 D HA 0.010 4.652 4.640 0.003 0.000 0.213 224 D C 0.485 176.781 176.300 -0.006 0.000 0.985 224 D CA 0.768 54.770 54.000 0.004 0.000 0.879 224 D CB 0.040 40.846 40.800 0.010 0.000 0.919 224 D HN 0.260 nan 8.370 nan 0.000 0.526 225 D N -0.336 120.060 120.400 -0.007 0.000 2.228 225 D HA 0.395 5.037 4.640 0.003 0.000 0.247 225 D C 0.277 176.572 176.300 -0.010 0.000 0.995 225 D CA -0.557 53.437 54.000 -0.010 0.000 0.903 225 D CB 2.100 42.900 40.800 -0.001 0.000 1.205 225 D HN -0.136 nan 8.370 nan 0.000 0.459 226 A N 0.669 123.483 122.820 -0.010 0.000 2.307 226 A HA 0.412 4.734 4.320 0.003 0.000 0.218 226 A C 0.851 178.510 177.584 0.125 0.000 1.228 226 A CA -0.062 51.989 52.037 0.023 0.000 0.857 226 A CB -0.145 18.809 19.000 -0.077 0.000 0.897 226 A HN 0.531 nan 8.150 nan 0.000 0.495 227 A N 0.453 123.322 122.820 0.081 0.000 2.511 227 A HA 0.537 4.859 4.320 0.003 0.000 0.242 227 A C 0.895 178.542 177.584 0.104 0.000 1.069 227 A CA 0.297 52.403 52.037 0.115 0.000 0.763 227 A CB -0.209 18.826 19.000 0.057 0.000 1.001 227 A HN 1.276 nan 8.150 nan 0.000 0.498 228 A N 1.832 124.740 122.820 0.147 0.000 2.366 228 A HA 0.466 4.788 4.320 0.003 0.000 0.249 228 A C 0.654 178.219 177.584 -0.031 0.000 1.084 228 A CA 0.102 52.109 52.037 -0.050 0.000 0.794 228 A CB 0.081 19.058 19.000 -0.038 0.000 1.034 228 A HN 0.861 nan 8.150 nan 0.000 0.491 229 E N -0.563 119.591 120.200 -0.076 0.000 2.431 229 E HA 0.213 4.565 4.350 0.003 0.000 0.200 229 E C -0.489 176.096 176.600 -0.025 0.000 0.995 229 E CA 0.491 56.862 56.400 -0.049 0.000 0.915 229 E CB 0.685 30.346 29.700 -0.065 0.000 0.930 229 E HN 0.349 nan 8.360 nan 0.000 0.496 230 V N 1.427 121.327 119.914 -0.024 0.000 2.588 230 V HA 0.436 4.558 4.120 0.003 0.000 0.304 230 V C -0.511 175.601 176.094 0.029 0.000 1.042 230 V CA -0.738 61.566 62.300 0.006 0.000 0.877 230 V CB 2.020 33.842 31.823 -0.001 0.000 0.996 230 V HN -0.002 nan 8.190 nan 0.000 0.425 231 I N 3.134 123.739 120.570 0.058 0.000 2.389 231 I HA 0.508 4.680 4.170 0.003 0.000 0.288 231 I C -0.048 176.115 176.117 0.076 0.000 0.999 231 I CA -0.007 61.338 61.300 0.075 0.000 1.129 231 I CB 2.000 40.056 38.000 0.093 0.000 1.288 231 I HN 0.620 nan 8.210 nan 0.000 0.444 232 S N 7.682 123.423 115.700 0.069 0.000 2.519 232 S HA 0.684 5.156 4.470 0.003 0.000 0.309 232 S C -0.682 173.963 174.600 0.073 0.000 1.100 232 S CA -0.621 57.621 58.200 0.069 0.000 1.059 232 S CB 0.708 63.939 63.200 0.052 0.000 1.008 232 S HN 0.526 nan 8.310 nan 0.000 0.478 233 M N 3.949 123.597 119.600 0.080 0.000 2.018 233 M HA 0.292 4.774 4.480 0.003 0.000 0.311 233 M C -0.165 176.189 176.300 0.090 0.000 0.928 233 M CA -0.260 55.087 55.300 0.078 0.000 0.911 233 M CB 1.760 34.400 32.600 0.065 0.000 1.447 233 M HN 0.467 nan 8.290 nan 0.000 0.407 234 S N 4.645 120.415 115.700 0.116 0.000 3.513 234 S HA 0.438 4.910 4.470 0.003 0.000 0.209 234 S C -0.572 174.118 174.600 0.151 0.000 1.446 234 S CA -0.458 57.836 58.200 0.158 0.000 1.150 234 S CB -0.870 62.458 63.200 0.213 0.000 1.266 234 S HN 0.540 nan 8.310 nan 0.000 0.502 235 L N -2.422 118.851 121.223 0.083 0.000 2.600 235 L HA 1.088 5.430 4.340 0.003 0.000 0.257 235 L C -0.350 176.542 176.870 0.035 0.000 1.048 235 L CA -0.806 54.059 54.840 0.042 0.000 0.869 235 L CB 1.070 43.142 42.059 0.022 0.000 1.482 235 L HN 0.088 nan 8.230 nan 0.000 0.408 236 G N -1.835 106.987 108.800 0.037 0.000 2.506 236 G HA2 0.762 4.724 3.960 0.003 0.000 0.292 236 G HA3 0.762 4.724 3.960 0.003 0.000 0.292 236 G C -1.389 173.576 174.900 0.108 0.000 1.425 236 G CA -0.134 44.994 45.100 0.047 0.000 0.788 236 G HN 1.179 nan 8.290 nan 0.000 0.490 237 G N -1.396 107.511 108.800 0.178 0.000 2.687 237 G HA2 0.749 4.711 3.960 0.003 0.000 0.291 237 G HA3 0.749 4.711 3.960 0.003 0.000 0.291 237 G C -2.345 172.701 174.900 0.244 0.000 1.420 237 G CA -0.566 44.678 45.100 0.239 0.000 0.796 237 G HN 0.443 nan 8.290 nan 0.000 0.485 238 P HA 0.222 nan 4.420 nan 0.000 0.240 238 P C 0.670 178.029 177.300 0.099 0.000 1.190 238 P CA 0.575 63.751 63.100 0.127 0.000 0.781 238 P CB 0.591 32.308 31.700 0.029 0.000 0.931 239 A N 0.906 123.740 122.820 0.022 0.000 2.309 239 A HA 0.394 4.716 4.320 0.003 0.000 0.298 239 A C -0.434 177.064 177.584 -0.143 0.000 1.165 239 A CA -0.216 51.712 52.037 -0.182 0.000 0.821 239 A CB 0.080 18.717 19.000 -0.605 0.000 1.102 239 A HN -0.077 nan 8.150 nan 0.000 0.500 240 D N 2.067 122.218 120.400 -0.415 0.000 2.464 240 D HA 0.296 4.938 4.640 0.003 0.000 0.243 240 D C -1.113 175.108 176.300 -0.132 0.000 1.104 240 D CA -0.332 53.317 54.000 -0.586 0.000 0.883 240 D CB 0.481 40.580 40.800 -1.168 0.000 1.050 240 D HN 0.403 nan 8.370 nan 0.000 0.524 241 D N 1.321 121.754 120.400 0.055 0.000 2.193 241 D HA 0.114 4.756 4.640 0.003 0.000 0.249 241 D C 1.186 177.470 176.300 -0.027 0.000 1.034 241 D CA -0.358 53.669 54.000 0.046 0.000 0.902 241 D CB 1.939 42.785 40.800 0.076 0.000 1.182 241 D HN 0.371 nan 8.370 nan 0.000 0.436 242 S N 1.072 116.789 115.700 0.029 0.000 2.414 242 S HA -0.194 4.278 4.470 0.003 0.000 0.227 242 S C 1.996 176.589 174.600 -0.013 0.000 1.022 242 S CA 0.432 58.660 58.200 0.046 0.000 0.958 242 S CB -0.658 62.583 63.200 0.069 0.000 0.797 242 S HN 0.689 nan 8.310 nan 0.000 0.493 243 Y N 1.744 122.030 120.300 -0.023 0.000 2.293 243 Y HA 0.124 4.676 4.550 0.004 0.000 0.291 243 Y C 2.113 177.937 175.900 -0.126 0.000 1.137 243 Y CA 0.586 58.615 58.100 -0.118 0.000 1.202 243 Y CB -0.659 37.717 38.460 -0.139 0.000 0.990 243 Y HN 0.229 nan 8.280 nan 0.000 0.537 244 L N -0.243 120.439 121.223 -0.901 0.000 2.027 244 L HA -0.128 4.214 4.340 0.003 0.000 0.206 244 L C 2.345 179.075 176.870 -0.233 0.000 1.074 244 L CA 1.717 56.255 54.840 -0.503 0.000 0.745 244 L CB -1.440 40.362 42.059 -0.429 0.000 0.898 244 L HN 0.392 nan 8.230 nan 0.000 0.433 245 Y N 0.670 120.740 120.300 -0.383 0.000 2.224 245 Y HA -0.234 4.317 4.550 0.003 0.000 0.289 245 Y C 2.219 177.889 175.900 -0.382 0.000 1.146 245 Y CA 1.793 59.536 58.100 -0.594 0.000 1.182 245 Y CB -0.538 37.530 38.460 -0.654 0.000 0.983 245 Y HN 0.357 nan 8.280 nan 0.000 0.524 246 D N -0.431 119.758 120.400 -0.352 0.000 2.117 246 D HA -0.197 4.445 4.640 0.003 0.000 0.197 246 D C 2.173 178.303 176.300 -0.283 0.000 0.987 246 D CA 1.475 55.271 54.000 -0.340 0.000 0.829 246 D CB -0.403 40.278 40.800 -0.199 0.000 0.961 246 D HN 0.349 nan 8.370 nan 0.000 0.460 247 M N 0.204 119.667 119.600 -0.229 0.000 2.213 247 M HA -0.067 4.415 4.480 0.003 0.000 0.263 247 M C 1.830 178.061 176.300 -0.116 0.000 1.062 247 M CA 0.924 56.133 55.300 -0.152 0.000 1.105 247 M CB -0.351 32.179 32.600 -0.117 0.000 1.385 247 M HN -0.060 nan 8.290 nan 0.000 0.417 248 I N -0.723 119.744 120.570 -0.171 0.000 2.315 248 I HA -0.255 3.917 4.170 0.003 0.000 0.248 248 I C 2.003 178.039 176.117 -0.136 0.000 1.117 248 I CA 1.112 62.342 61.300 -0.116 0.000 1.404 248 I CB -0.216 37.709 38.000 -0.124 0.000 1.071 248 I HN 0.227 nan 8.210 nan 0.000 0.419 249 I N -0.166 120.217 120.570 -0.312 0.000 2.394 249 I HA -0.270 3.902 4.170 0.003 0.000 0.251 249 I C 2.401 178.481 176.117 -0.062 0.000 1.136 249 I CA 0.793 61.947 61.300 -0.243 0.000 1.425 249 I CB -0.366 37.380 38.000 -0.424 0.000 1.079 249 I HN 0.255 nan 8.210 nan 0.000 0.425 250 Q N 0.694 120.449 119.800 -0.075 0.000 2.045 250 Q HA -0.240 4.102 4.340 0.003 0.000 0.206 250 Q C 2.541 178.563 176.000 0.037 0.000 0.991 250 Q CA 2.124 57.919 55.803 -0.012 0.000 0.851 250 Q CB -0.831 27.898 28.738 -0.014 0.000 0.911 250 Q HN 0.585 nan 8.270 nan 0.000 0.418 251 A N 0.224 123.075 122.820 0.051 0.000 1.883 251 A HA -0.242 4.080 4.320 0.003 0.000 0.217 251 A C 2.065 179.708 177.584 0.099 0.000 1.186 251 A CA 1.749 53.833 52.037 0.079 0.000 0.624 251 A CB -1.055 18.000 19.000 0.090 0.000 0.822 251 A HN 0.455 nan 8.150 nan 0.000 0.444 252 Y N 1.215 121.505 120.300 -0.016 0.000 2.181 252 Y HA -0.204 4.348 4.550 0.003 0.000 0.288 252 Y C 2.167 178.060 175.900 -0.011 0.000 1.146 252 Y CA 2.105 60.201 58.100 -0.008 0.000 1.164 252 Y CB -0.238 38.210 38.460 -0.020 0.000 0.982 252 Y HN 0.329 nan 8.280 nan 0.000 0.515 253 N N 0.488 119.265 118.700 0.129 0.000 2.223 253 N HA -0.127 4.615 4.740 0.003 0.000 0.185 253 N C 1.736 177.225 175.510 -0.036 0.000 1.016 253 N CA 1.241 54.312 53.050 0.036 0.000 0.863 253 N CB -0.668 37.858 38.487 0.064 0.000 0.983 253 N HN 0.484 nan 8.380 nan 0.000 0.429 254 A N 0.034 122.843 122.820 -0.019 0.000 2.248 254 A HA 0.265 4.587 4.320 0.003 0.000 0.210 254 A C 1.503 179.053 177.584 -0.056 0.000 1.174 254 A CA 1.034 53.058 52.037 -0.021 0.000 0.750 254 A CB -0.652 18.354 19.000 0.009 0.000 0.780 254 A HN 0.351 nan 8.150 nan 0.000 0.478 255 G N -1.099 107.623 108.800 -0.129 0.000 2.147 255 G HA2 -0.222 3.740 3.960 0.003 0.000 0.244 255 G HA3 -0.222 3.740 3.960 0.003 0.000 0.244 255 G C 0.026 174.851 174.900 -0.126 0.000 1.005 255 G CA 0.259 45.259 45.100 -0.167 0.000 0.713 255 G HN 0.521 nan 8.290 nan 0.000 0.515 256 I N 0.860 121.377 120.570 -0.087 0.000 2.365 256 I HA 0.340 4.512 4.170 0.003 0.000 0.291 256 I C 0.878 176.991 176.117 -0.006 0.000 1.004 256 I CA -1.022 60.263 61.300 -0.025 0.000 1.311 256 I CB 1.573 39.587 38.000 0.023 0.000 1.401 256 I HN -0.135 nan 8.210 nan 0.000 0.491 257 V N 7.574 127.493 119.914 0.008 0.000 2.488 257 V HA 0.242 4.364 4.120 0.003 0.000 0.277 257 V C 0.234 176.382 176.094 0.090 0.000 1.046 257 V CA -0.130 62.200 62.300 0.050 0.000 0.986 257 V CB 0.868 32.708 31.823 0.028 0.000 0.989 257 V HN 0.437 nan 8.190 nan 0.000 0.475 258 I N 5.298 125.953 120.570 0.141 0.000 2.378 258 I HA 0.575 4.747 4.170 0.003 0.000 0.291 258 I C -0.595 175.608 176.117 0.144 0.000 0.992 258 I CA -0.628 60.758 61.300 0.144 0.000 1.154 258 I CB 1.819 39.921 38.000 0.169 0.000 1.315 258 I HN 0.266 nan 8.210 nan 0.000 0.448 259 V N 4.885 124.872 119.914 0.121 0.000 2.638 259 V HA 0.891 5.013 4.120 0.003 0.000 0.306 259 V C -0.193 175.967 176.094 0.111 0.000 1.052 259 V CA -0.457 61.916 62.300 0.121 0.000 0.885 259 V CB 1.612 33.499 31.823 0.105 0.000 0.999 259 V HN 0.890 nan 8.190 nan 0.000 0.424 260 A N 3.051 125.937 122.820 0.111 0.000 2.556 260 A HA 0.962 5.284 4.320 0.003 0.000 0.294 260 A C -0.235 177.401 177.584 0.088 0.000 1.091 260 A CA -0.309 51.784 52.037 0.092 0.000 0.704 260 A CB 1.678 20.725 19.000 0.079 0.000 1.300 260 A HN 1.590 nan 8.150 nan 0.000 0.406 261 A N 0.801 123.672 122.820 0.084 0.000 2.488 261 A HA 0.468 4.790 4.320 0.003 0.000 0.249 261 A C 1.479 179.099 177.584 0.060 0.000 1.083 261 A CA 0.439 52.529 52.037 0.088 0.000 0.768 261 A CB -0.180 18.881 19.000 0.102 0.000 1.017 261 A HN 2.102 nan 8.150 nan 0.000 0.496 262 S N 2.614 118.350 115.700 0.061 0.000 2.419 262 S HA 0.300 4.772 4.470 0.003 0.000 0.235 262 S C 1.068 175.680 174.600 0.019 0.000 1.019 262 S CA 1.015 59.230 58.200 0.025 0.000 0.982 262 S CB -0.771 62.444 63.200 0.026 0.000 0.789 262 S HN 2.702 nan 8.310 nan 0.000 0.490 263 G N 0.381 109.218 108.800 0.062 0.000 2.539 263 G HA2 -0.006 3.956 3.960 0.003 0.000 0.686 263 G HA3 -0.006 3.956 3.960 0.003 0.000 0.686 263 G C -0.732 174.243 174.900 0.125 0.000 1.258 263 G CA -0.364 44.776 45.100 0.066 0.000 0.846 263 G HN 0.205 nan 8.290 nan 0.000 0.647 264 N N -0.065 118.707 118.700 0.120 0.000 2.338 264 N HA 0.245 4.987 4.740 0.003 0.000 0.251 264 N C 0.720 176.325 175.510 0.159 0.000 1.199 264 N CA 0.091 53.258 53.050 0.195 0.000 0.879 264 N CB 1.177 39.677 38.487 0.022 0.000 1.159 264 N HN 0.596 nan 8.380 nan 0.000 0.514 265 E N -0.458 119.809 120.200 0.112 0.000 2.481 265 E HA 0.243 4.595 4.350 0.003 0.000 0.198 265 E C 1.073 177.718 176.600 0.075 0.000 1.027 265 E CA -0.095 56.352 56.400 0.079 0.000 0.900 265 E CB 0.173 29.900 29.700 0.044 0.000 0.993 265 E HN 0.247 nan 8.360 nan 0.000 0.482 266 G N 1.013 109.866 108.800 0.088 0.000 2.283 266 G HA2 -0.308 3.654 3.960 0.003 0.000 0.280 266 G HA3 -0.308 3.654 3.960 0.003 0.000 0.280 266 G C 0.480 175.387 174.900 0.013 0.000 1.029 266 G CA 0.253 45.378 45.100 0.042 0.000 0.840 266 G HN 0.523 nan 8.290 nan 0.000 0.505 267 A N 0.204 123.030 122.820 0.011 0.000 2.346 267 A HA 0.718 5.040 4.320 0.003 0.000 0.252 267 A C 0.034 177.607 177.584 -0.020 0.000 1.089 267 A CA -0.475 51.559 52.037 -0.005 0.000 0.797 267 A CB 0.661 19.656 19.000 -0.009 0.000 1.047 267 A HN 0.159 nan 8.150 nan 0.000 0.494 268 P HA 0.007 nan 4.420 nan 0.000 0.233 268 P C 0.241 177.524 177.300 -0.027 0.000 1.167 268 P CA 1.314 64.400 63.100 -0.023 0.000 0.770 268 P CB 0.052 31.741 31.700 -0.018 0.000 0.837 269 S N -2.316 113.357 115.700 -0.046 0.000 2.671 269 S HA 0.683 5.155 4.470 0.003 0.000 0.277 269 S C -3.312 171.227 174.600 -0.101 0.000 1.165 269 S CA -1.955 56.203 58.200 -0.070 0.000 0.822 269 S CB 1.351 64.493 63.200 -0.096 0.000 1.150 269 S HN -0.275 nan 8.310 nan 0.000 0.479 270 P HA 0.356 nan 4.420 nan 0.000 0.272 270 P C -0.260 176.874 177.300 -0.277 0.000 1.223 270 P CA -0.168 62.831 63.100 -0.168 0.000 0.784 270 P CB 0.421 32.025 31.700 -0.161 0.000 0.923 271 S N 0.569 116.149 115.700 -0.200 0.000 2.606 271 S HA 0.144 4.616 4.470 0.003 0.000 0.257 271 S C -0.193 174.160 174.600 -0.410 0.000 1.327 271 S CA 0.101 58.174 58.200 -0.212 0.000 0.984 271 S CB -0.221 62.947 63.200 -0.053 0.000 0.941 271 S HN 0.261 nan 8.310 nan 0.000 0.576 272 Y N 1.685 121.888 120.300 -0.161 0.000 2.308 272 Y HA 0.298 4.849 4.550 0.003 0.000 0.329 272 Y C -1.268 174.533 175.900 -0.164 0.000 1.111 272 Y CA -1.966 55.969 58.100 -0.275 0.000 1.179 272 Y CB 0.616 38.879 38.460 -0.328 0.000 1.201 272 Y HN 0.460 nan 8.280 nan 0.000 0.483 273 P HA 0.013 nan 4.420 nan 0.000 0.245 273 P C 0.982 178.264 177.300 -0.029 0.000 1.206 273 P CA 0.883 64.009 63.100 0.043 0.000 0.781 273 P CB 0.204 32.024 31.700 0.201 0.000 0.994 274 A N 1.382 124.155 122.820 -0.078 0.000 1.997 274 A HA -0.166 4.156 4.320 0.003 0.000 0.221 274 A C 2.327 179.818 177.584 -0.156 0.000 1.172 274 A CA 2.180 54.178 52.037 -0.066 0.000 0.645 274 A CB -1.445 17.524 19.000 -0.053 0.000 0.813 274 A HN 0.268 nan 8.150 nan 0.000 0.454 275 A N -1.942 120.618 122.820 -0.433 0.000 2.167 275 A HA 0.285 4.607 4.320 0.003 0.000 0.214 275 A C 0.515 177.895 177.584 -0.341 0.000 1.151 275 A CA -0.028 51.666 52.037 -0.571 0.000 0.735 275 A CB -0.384 17.892 19.000 -1.207 0.000 0.802 275 A HN 0.430 nan 8.150 nan 0.000 0.467 276 Y N 0.171 120.426 120.300 -0.075 0.000 2.497 276 Y HA 0.180 4.731 4.550 0.003 0.000 0.334 276 Y C -1.067 174.820 175.900 -0.023 0.000 1.199 276 Y CA -1.847 56.242 58.100 -0.019 0.000 1.425 276 Y CB 0.024 38.547 38.460 0.104 0.000 1.291 276 Y HN 0.117 nan 8.280 nan 0.000 0.562 277 P HA -0.159 nan 4.420 nan 0.000 0.216 277 P C 0.552 177.908 177.300 0.094 0.000 1.150 277 P CA 1.513 64.654 63.100 0.068 0.000 0.837 277 P CB 0.414 32.142 31.700 0.047 0.000 0.786 278 E N -0.800 119.434 120.200 0.056 0.000 2.478 278 E HA 0.023 4.375 4.350 0.003 0.000 0.198 278 E C 0.376 177.075 176.600 0.164 0.000 1.046 278 E CA 0.243 56.604 56.400 -0.064 0.000 0.870 278 E CB -0.306 29.209 29.700 -0.307 0.000 0.818 278 E HN 0.124 nan 8.360 nan 0.000 0.527 279 V N 1.246 121.283 119.914 0.205 0.000 2.547 279 V HA 0.296 4.418 4.120 0.003 0.000 0.299 279 V C 0.170 176.392 176.094 0.214 0.000 1.040 279 V CA -0.825 61.603 62.300 0.212 0.000 0.913 279 V CB 1.821 33.773 31.823 0.216 0.000 0.992 279 V HN 0.024 nan 8.190 nan 0.000 0.449 280 I N 3.751 124.452 120.570 0.218 0.000 2.322 280 I HA 0.441 4.613 4.170 0.003 0.000 0.292 280 I C 0.743 176.981 176.117 0.201 0.000 1.060 280 I CA 0.062 61.513 61.300 0.252 0.000 1.309 280 I CB 1.100 39.241 38.000 0.234 0.000 1.415 280 I HN 0.730 nan 8.210 nan 0.000 0.492 281 A N 7.180 130.119 122.820 0.198 0.000 2.362 281 A HA 0.599 4.921 4.320 0.003 0.000 0.276 281 A C -0.299 177.382 177.584 0.161 0.000 1.153 281 A CA -0.342 51.776 52.037 0.136 0.000 0.813 281 A CB 0.418 19.462 19.000 0.074 0.000 1.081 281 A HN 0.487 nan 8.150 nan 0.000 0.507 282 V N 2.974 122.965 119.914 0.128 0.000 2.448 282 V HA 0.659 4.781 4.120 0.003 0.000 0.295 282 V C 0.890 177.044 176.094 0.100 0.000 1.025 282 V CA -0.048 62.330 62.300 0.131 0.000 0.859 282 V CB 1.386 33.289 31.823 0.133 0.000 0.988 282 V HN 1.116 nan 8.190 nan 0.000 0.431 283 G N 2.682 111.528 108.800 0.077 0.000 2.521 283 G HA2 0.752 4.714 3.960 0.003 0.000 0.323 283 G HA3 0.752 4.714 3.960 0.003 0.000 0.323 283 G C -0.671 174.247 174.900 0.031 0.000 1.211 283 G CA -0.419 44.699 45.100 0.030 0.000 0.979 283 G HN 1.070 nan 8.290 nan 0.000 0.490 284 A N -0.174 122.638 122.820 -0.014 0.000 2.318 284 A HA 0.705 5.027 4.320 0.003 0.000 0.324 284 A C -0.071 177.485 177.584 -0.047 0.000 1.170 284 A CA -0.642 51.403 52.037 0.014 0.000 0.810 284 A CB 0.581 19.647 19.000 0.109 0.000 1.198 284 A HN 1.078 nan 8.150 nan 0.000 0.484 285 I N -0.224 120.383 120.570 0.063 0.000 2.676 285 I HA 0.768 4.940 4.170 0.003 0.000 0.309 285 I C -0.169 176.089 176.117 0.236 0.000 0.990 285 I CA -0.882 60.494 61.300 0.127 0.000 1.168 285 I CB 1.531 39.664 38.000 0.222 0.000 1.343 285 I HN 0.638 nan 8.210 nan 0.000 0.482 286 D N 1.524 122.031 120.400 0.179 0.000 2.549 286 D HA 0.242 4.884 4.640 0.003 0.000 0.270 286 D C 0.811 177.044 176.300 -0.111 0.000 1.181 286 D CA -0.399 53.699 54.000 0.162 0.000 1.070 286 D CB 0.911 41.746 40.800 0.058 0.000 1.154 286 D HN 0.634 nan 8.370 nan 0.000 0.602 287 S N -1.149 114.183 115.700 -0.615 0.000 2.603 287 S HA -0.060 4.413 4.470 0.003 0.000 0.229 287 S C 0.496 174.779 174.600 -0.529 0.000 0.972 287 S CA -0.066 57.376 58.200 -1.263 0.000 0.935 287 S CB -0.663 61.601 63.200 -1.561 0.000 0.769 287 S HN 0.467 nan 8.310 nan 0.000 0.536 288 N N 1.171 119.716 118.700 -0.258 0.000 2.205 288 N HA 0.105 4.847 4.740 0.003 0.000 0.201 288 N C -0.655 174.824 175.510 -0.051 0.000 1.128 288 N CA 0.383 53.355 53.050 -0.131 0.000 0.867 288 N CB 0.255 38.690 38.487 -0.087 0.000 0.996 288 N HN 0.179 nan 8.380 nan 0.000 0.503 289 D N 0.375 120.774 120.400 -0.002 0.000 3.090 289 D HA -0.157 4.485 4.640 0.003 0.000 0.215 289 D C -0.643 175.747 176.300 0.150 0.000 1.140 289 D CA 0.759 54.806 54.000 0.077 0.000 0.937 289 D CB -1.993 38.810 40.800 0.005 0.000 1.108 289 D HN 0.449 nan 8.370 nan 0.000 0.420 290 N N 0.214 118.977 118.700 0.105 0.000 2.520 290 N HA 0.315 5.057 4.740 0.003 0.000 0.273 290 N C 0.280 175.827 175.510 0.062 0.000 1.155 290 N CA -0.699 52.423 53.050 0.120 0.000 0.967 290 N CB 0.844 39.347 38.487 0.026 0.000 1.092 290 N HN 0.081 nan 8.380 nan 0.000 0.457 291 I N 2.518 123.030 120.570 -0.097 0.000 2.821 291 I HA -0.088 4.084 4.170 0.003 0.000 0.294 291 I C 0.394 176.354 176.117 -0.261 0.000 1.210 291 I CA 0.253 61.359 61.300 -0.323 0.000 1.430 291 I CB -0.148 37.472 38.000 -0.634 0.000 1.356 291 I HN 0.616 nan 8.210 nan 0.000 0.563 292 A N 5.409 128.023 122.820 -0.343 0.000 2.567 292 A HA 0.114 4.436 4.320 0.003 0.000 0.240 292 A C 1.393 178.653 177.584 -0.541 0.000 1.053 292 A CA 0.688 52.369 52.037 -0.593 0.000 0.755 292 A CB -0.176 18.053 19.000 -1.286 0.000 0.978 292 A HN 0.994 nan 8.150 nan 0.000 0.507 293 S N 2.292 117.782 115.700 -0.349 0.000 2.453 293 S HA -0.142 4.330 4.470 0.003 0.000 0.231 293 S C 1.325 175.874 174.600 -0.085 0.000 1.005 293 S CA 1.375 59.475 58.200 -0.166 0.000 0.949 293 S CB -0.713 62.460 63.200 -0.044 0.000 0.774 293 S HN 1.114 nan 8.310 nan 0.000 0.510 294 F N 1.888 121.855 119.950 0.029 0.000 2.407 294 F HA 0.386 4.915 4.527 0.004 0.000 0.299 294 F C 1.074 176.878 175.800 0.006 0.000 1.097 294 F CA -0.190 57.828 58.000 0.029 0.000 1.422 294 F CB -1.115 37.918 39.000 0.056 0.000 1.067 294 F HN 0.124 nan 8.300 nan 0.000 0.539 295 S N 1.640 117.215 115.700 -0.209 0.000 2.498 295 S HA 0.091 4.563 4.470 0.003 0.000 0.281 295 S C 0.104 174.686 174.600 -0.030 0.000 1.265 295 S CA -0.511 57.640 58.200 -0.081 0.000 1.071 295 S CB -0.627 62.422 63.200 -0.252 0.000 0.894 295 S HN 0.476 nan 8.310 nan 0.000 0.491 296 N N 2.946 121.662 118.700 0.028 0.000 2.441 296 N HA 0.092 4.834 4.740 0.003 0.000 0.251 296 N C 0.141 175.626 175.510 -0.042 0.000 1.242 296 N CA -0.287 52.760 53.050 -0.005 0.000 0.898 296 N CB 0.414 38.901 38.487 0.000 0.000 1.100 296 N HN 0.449 nan 8.380 nan 0.000 0.443 297 R N 0.881 121.351 120.500 -0.050 0.000 2.541 297 R HA 0.123 4.465 4.340 0.003 0.000 0.263 297 R C -0.066 176.225 176.300 -0.016 0.000 1.112 297 R CA -0.117 55.943 56.100 -0.067 0.000 1.170 297 R CB 0.294 30.556 30.300 -0.063 0.000 1.167 297 R HN 0.566 nan 8.270 nan 0.000 0.582 298 Q N -1.285 118.521 119.800 0.009 0.000 2.463 298 Q HA -0.162 4.180 4.340 0.003 0.000 0.299 298 Q C -2.085 174.062 176.000 0.245 0.000 1.353 298 Q CA 0.292 56.238 55.803 0.239 0.000 0.828 298 Q CB -1.664 27.220 28.738 0.243 0.000 1.157 298 Q HN 0.458 nan 8.270 nan 0.000 0.436 299 P HA -0.009 nan 4.420 nan 0.000 0.274 299 P C 0.434 178.001 177.300 0.444 0.000 1.256 299 P CA 0.006 63.221 63.100 0.192 0.000 0.795 299 P CB 0.809 32.564 31.700 0.092 0.000 1.038 300 E N -0.122 120.365 120.200 0.478 0.000 2.028 300 E HA -0.041 4.311 4.350 0.003 0.000 0.190 300 E C 0.621 177.521 176.600 0.500 0.000 0.984 300 E CA 1.017 57.813 56.400 0.660 0.000 0.800 300 E CB 0.110 30.188 29.700 0.629 0.000 0.758 300 E HN 0.365 nan 8.360 nan 0.000 0.448 301 V N -2.189 117.934 119.914 0.347 0.000 3.156 301 V HA 0.677 4.799 4.120 0.003 0.000 0.310 301 V C -0.627 175.573 176.094 0.176 0.000 1.234 301 V CA -0.478 61.986 62.300 0.273 0.000 1.065 301 V CB 1.714 33.700 31.823 0.272 0.000 1.088 301 V HN 0.165 nan 8.190 nan 0.000 0.451 302 S N -0.323 115.469 115.700 0.153 0.000 2.632 302 S HA 1.037 5.509 4.470 0.003 0.000 0.289 302 S C -0.393 174.266 174.600 0.097 0.000 1.115 302 S CA -0.242 58.027 58.200 0.115 0.000 0.889 302 S CB 1.696 64.969 63.200 0.121 0.000 1.116 302 S HN 2.500 nan 8.310 nan 0.000 0.486 303 A N 0.372 123.224 122.820 0.054 0.000 2.599 303 A HA 0.873 5.195 4.320 0.003 0.000 0.290 303 A C -3.407 174.096 177.584 -0.135 0.000 1.101 303 A CA -1.739 50.272 52.037 -0.044 0.000 0.674 303 A CB 0.423 19.408 19.000 -0.025 0.000 1.277 303 A HN 0.562 nan 8.150 nan 0.000 0.419 304 P HA 0.255 nan 4.420 nan 0.000 0.261 304 P C 0.690 177.876 177.300 -0.190 0.000 1.183 304 P CA 1.202 64.031 63.100 -0.451 0.000 0.761 304 P CB 0.640 31.579 31.700 -1.268 0.000 0.785 305 G N 1.720 110.585 108.800 0.109 0.000 4.399 305 G HA2 0.286 4.248 3.960 0.003 0.000 0.268 305 G HA3 0.286 4.248 3.960 0.003 0.000 0.268 305 G C -0.695 174.402 174.900 0.328 0.000 1.038 305 G CA 0.066 45.290 45.100 0.207 0.000 0.811 305 G HN 0.404 nan 8.290 nan 0.000 0.408 306 V N 1.274 121.424 119.914 0.392 0.000 2.577 306 V HA 0.412 4.535 4.120 0.003 0.000 0.303 306 V C -0.781 175.587 176.094 0.457 0.000 1.042 306 V CA -0.818 61.725 62.300 0.405 0.000 0.872 306 V CB 1.701 33.749 31.823 0.374 0.000 0.998 306 V HN 0.289 nan 8.190 nan 0.000 0.423 307 D N 3.168 123.753 120.400 0.309 0.000 2.760 307 D HA -0.134 4.508 4.640 0.003 0.000 0.244 307 D C -0.288 176.249 176.300 0.396 0.000 1.123 307 D CA 0.599 54.788 54.000 0.315 0.000 0.719 307 D CB -0.424 40.564 40.800 0.313 0.000 1.045 307 D HN 0.300 nan 8.370 nan 0.000 0.426 308 I N 1.199 121.927 120.570 0.264 0.000 2.287 308 I HA 0.189 4.362 4.170 0.003 0.000 0.290 308 I C 0.845 177.117 176.117 0.258 0.000 1.069 308 I CA -0.807 60.621 61.300 0.214 0.000 1.237 308 I CB 0.654 38.784 38.000 0.217 0.000 1.418 308 I HN 0.069 nan 8.210 nan 0.000 0.481 309 L N 6.468 127.791 121.223 0.166 0.000 2.360 309 L HA 0.437 4.779 4.340 0.003 0.000 0.276 309 L C 0.211 177.072 176.870 -0.015 0.000 1.121 309 L CA 1.095 56.016 54.840 0.135 0.000 0.845 309 L CB 0.926 43.053 42.059 0.113 0.000 1.143 309 L HN 0.688 nan 8.230 nan 0.000 0.452 310 S N 1.800 117.444 115.700 -0.094 0.000 2.643 310 S HA 0.583 5.056 4.470 0.003 0.000 0.270 310 S C -0.762 173.796 174.600 -0.071 0.000 1.166 310 S CA -0.157 57.835 58.200 -0.347 0.000 0.815 310 S CB 0.963 63.566 63.200 -0.995 0.000 1.139 310 S HN 0.965 nan 8.310 nan 0.000 0.472 311 T N 0.970 115.437 114.554 -0.144 0.000 2.939 311 T HA 0.390 4.742 4.350 0.003 0.000 0.319 311 T C -0.719 173.979 174.700 -0.003 0.000 1.082 311 T CA 0.301 62.243 62.100 -0.263 0.000 1.133 311 T CB 0.068 68.576 68.868 -0.599 0.000 1.019 311 T HN 0.606 nan 8.240 nan 0.000 0.548 312 Y N 2.078 122.285 120.300 -0.156 0.000 2.552 312 Y HA 0.467 5.019 4.550 0.003 0.000 0.337 312 Y C -2.841 173.047 175.900 -0.020 0.000 1.094 312 Y CA -2.469 55.620 58.100 -0.020 0.000 1.028 312 Y CB 2.321 40.808 38.460 0.044 0.000 1.321 312 Y HN 0.516 nan 8.280 nan 0.000 0.456 313 P HA 0.161 nan 4.420 nan 0.000 0.274 313 P C -1.490 175.782 177.300 -0.047 0.000 1.231 313 P CA -0.017 62.981 63.100 -0.170 0.000 0.790 313 P CB 0.745 32.291 31.700 -0.258 0.000 0.951 314 D N 1.047 121.409 120.400 -0.064 0.000 2.414 314 D HA 0.216 4.858 4.640 0.003 0.000 0.232 314 D C -0.577 175.595 176.300 -0.214 0.000 1.070 314 D CA -0.117 53.799 54.000 -0.141 0.000 0.839 314 D CB -0.288 40.440 40.800 -0.120 0.000 1.079 314 D HN 0.258 nan 8.370 nan 0.000 0.521 315 D N 1.349 121.506 120.400 -0.404 0.000 2.800 315 D HA -0.189 4.453 4.640 0.003 0.000 0.232 315 D C -0.546 175.420 176.300 -0.557 0.000 1.137 315 D CA 0.984 54.491 54.000 -0.823 0.000 0.718 315 D CB -1.436 39.072 40.800 -0.487 0.000 1.084 315 D HN 0.232 nan 8.370 nan 0.000 0.432 316 S N -1.741 113.753 115.700 -0.343 0.000 2.900 316 S HA 0.841 5.313 4.470 0.003 0.000 0.320 316 S C -1.556 172.712 174.600 -0.554 0.000 1.130 316 S CA -0.648 57.416 58.200 -0.226 0.000 0.863 316 S CB 1.279 64.496 63.200 0.029 0.000 1.295 316 S HN 0.103 nan 8.310 nan 0.000 0.596 317 Y N 0.076 120.497 120.300 0.203 0.000 2.544 317 Y HA 0.734 5.286 4.550 0.003 0.000 0.342 317 Y C -0.412 175.533 175.900 0.075 0.000 1.062 317 Y CA -0.730 57.465 58.100 0.158 0.000 1.023 317 Y CB 1.865 40.379 38.460 0.090 0.000 1.308 317 Y HN 0.589 nan 8.280 nan 0.000 0.457 318 E N -0.349 119.961 120.200 0.183 0.000 2.430 318 E HA 0.637 4.989 4.350 0.003 0.000 0.279 318 E C -1.574 175.094 176.600 0.113 0.000 1.003 318 E CA -0.807 55.566 56.400 -0.045 0.000 0.801 318 E CB 2.182 31.491 29.700 -0.652 0.000 1.313 318 E HN 0.512 nan 8.360 nan 0.000 0.459 319 T N 1.722 116.286 114.554 0.017 0.000 2.770 319 T HA 0.647 4.999 4.350 0.003 0.000 0.283 319 T C -0.487 174.171 174.700 -0.070 0.000 0.988 319 T CA -0.560 61.590 62.100 0.085 0.000 0.957 319 T CB 0.196 69.106 68.868 0.070 0.000 0.930 319 T HN 0.186 nan 8.240 nan 0.000 0.443 320 L N 3.177 124.330 121.223 -0.116 0.000 2.257 320 L HA 0.779 5.121 4.340 0.003 0.000 0.257 320 L C -0.404 176.383 176.870 -0.139 0.000 1.033 320 L CA -1.374 53.295 54.840 -0.285 0.000 0.835 320 L CB 2.160 43.835 42.059 -0.640 0.000 1.398 320 L HN 0.626 nan 8.230 nan 0.000 0.429 321 M N -0.030 119.461 119.600 -0.182 0.000 2.520 321 M HA 0.899 5.381 4.480 0.003 0.000 0.283 321 M C -0.767 175.437 176.300 -0.161 0.000 1.237 321 M CA -0.375 54.873 55.300 -0.086 0.000 0.885 321 M CB 2.830 35.369 32.600 -0.101 0.000 1.727 321 M HN 0.611 nan 8.290 nan 0.000 0.468 322 G N 0.567 109.366 108.800 -0.001 0.000 2.352 322 G HA2 0.191 4.153 3.960 0.003 0.000 0.302 322 G HA3 0.191 4.153 3.960 0.003 0.000 0.302 322 G C -0.036 175.024 174.900 0.268 0.000 1.370 322 G CA -0.079 44.987 45.100 -0.058 0.000 0.918 322 G HN 1.101 nan 8.290 nan 0.000 0.610 323 T N -1.563 113.173 114.554 0.305 0.000 2.977 323 T HA 0.186 4.538 4.350 0.003 0.000 0.271 323 T C 2.455 177.252 174.700 0.161 0.000 1.105 323 T CA 2.025 64.262 62.100 0.227 0.000 1.116 323 T CB -0.131 68.852 68.868 0.191 0.000 0.878 323 T HN 1.750 nan 8.240 nan 0.000 0.509 324 A N 1.465 124.370 122.820 0.143 0.000 1.972 324 A HA 0.065 4.387 4.320 0.003 0.000 0.219 324 A C 2.175 179.807 177.584 0.080 0.000 1.169 324 A CA 1.566 53.681 52.037 0.130 0.000 0.635 324 A CB -0.640 18.492 19.000 0.220 0.000 0.810 324 A HN 0.473 nan 8.150 nan 0.000 0.446 325 M N -0.695 118.965 119.600 0.101 0.000 2.447 325 M HA 0.227 4.709 4.480 0.003 0.000 0.264 325 M C 2.236 178.681 176.300 0.241 0.000 1.095 325 M CA 0.977 56.364 55.300 0.144 0.000 1.125 325 M CB -0.692 32.002 32.600 0.156 0.000 1.389 325 M HN 0.389 nan 8.290 nan 0.000 0.459 326 A N -0.451 122.495 122.820 0.210 0.000 1.854 326 A HA -0.107 4.215 4.320 0.003 0.000 0.214 326 A C 2.244 179.965 177.584 0.228 0.000 1.192 326 A CA 2.094 54.253 52.037 0.204 0.000 0.611 326 A CB -1.241 17.839 19.000 0.134 0.000 0.832 326 A HN 0.410 nan 8.150 nan 0.000 0.442 327 T N 1.170 115.822 114.554 0.163 0.000 2.594 327 T HA -0.160 4.192 4.350 0.003 0.000 0.266 327 T C -0.251 174.515 174.700 0.110 0.000 1.070 327 T CA 2.174 64.353 62.100 0.131 0.000 1.166 327 T CB -1.463 67.472 68.868 0.112 0.000 0.862 327 T HN 0.511 nan 8.240 nan 0.000 0.436 328 P HA -0.095 nan 4.420 nan 0.000 0.222 328 P C 0.788 178.051 177.300 -0.062 0.000 1.147 328 P CA 1.391 64.479 63.100 -0.020 0.000 0.790 328 P CB -0.206 31.441 31.700 -0.089 0.000 0.780 329 H N -0.418 118.656 119.070 0.005 0.000 2.353 329 H HA -0.079 4.479 4.556 0.003 0.000 0.300 329 H C 2.044 177.390 175.328 0.029 0.000 1.090 329 H CA 1.399 57.449 56.048 0.004 0.000 1.327 329 H CB -0.834 28.917 29.762 -0.018 0.000 1.383 329 H HN -0.094 nan 8.280 nan 0.000 0.508 330 V N -0.316 119.700 119.914 0.171 0.000 2.358 330 V HA -0.223 3.899 4.120 0.003 0.000 0.246 330 V C 2.272 178.420 176.094 0.090 0.000 1.047 330 V CA 1.879 64.255 62.300 0.126 0.000 1.035 330 V CB -0.463 31.439 31.823 0.132 0.000 0.658 330 V HN 0.386 nan 8.190 nan 0.000 0.452 331 S N 0.867 116.611 115.700 0.074 0.000 2.356 331 S HA -0.138 4.334 4.470 0.003 0.000 0.223 331 S C 2.110 176.730 174.600 0.034 0.000 1.032 331 S CA 1.503 59.732 58.200 0.049 0.000 1.005 331 S CB -0.794 62.427 63.200 0.035 0.000 0.867 331 S HN 0.684 nan 8.310 nan 0.000 0.449 332 G N 1.269 110.084 108.800 0.026 0.000 2.422 332 G HA2 -0.153 3.809 3.960 0.003 0.000 0.218 332 G HA3 -0.153 3.809 3.960 0.003 0.000 0.218 332 G C 1.442 176.379 174.900 0.061 0.000 1.146 332 G CA 0.994 46.110 45.100 0.027 0.000 0.769 332 G HN 0.426 nan 8.290 nan 0.000 0.547 333 V N 0.822 120.781 119.914 0.075 0.000 2.343 333 V HA -0.185 3.937 4.120 0.003 0.000 0.247 333 V C 3.001 179.129 176.094 0.058 0.000 1.051 333 V CA 1.634 63.979 62.300 0.076 0.000 1.036 333 V CB -0.389 31.481 31.823 0.078 0.000 0.654 333 V HN 0.345 nan 8.190 nan 0.000 0.451 334 V N 0.803 120.746 119.914 0.047 0.000 2.332 334 V HA -0.238 3.885 4.120 0.003 0.000 0.248 334 V C 2.524 178.636 176.094 0.030 0.000 1.055 334 V CA 2.425 64.744 62.300 0.031 0.000 1.038 334 V CB -0.851 30.985 31.823 0.021 0.000 0.651 334 V HN 0.438 nan 8.190 nan 0.000 0.450 335 A N 0.189 123.026 122.820 0.028 0.000 1.940 335 A HA -0.127 4.195 4.320 0.003 0.000 0.219 335 A C 2.238 179.849 177.584 0.044 0.000 1.176 335 A CA 2.321 54.369 52.037 0.019 0.000 0.631 335 A CB -0.688 18.312 19.000 0.001 0.000 0.814 335 A HN 0.655 nan 8.150 nan 0.000 0.446 336 L N -0.661 120.602 121.223 0.067 0.000 2.027 336 L HA -0.162 4.180 4.340 0.003 0.000 0.206 336 L C 2.525 179.453 176.870 0.096 0.000 1.074 336 L CA 1.203 56.099 54.840 0.093 0.000 0.745 336 L CB -0.620 41.508 42.059 0.115 0.000 0.898 336 L HN 0.382 nan 8.230 nan 0.000 0.433 337 I N -0.441 120.178 120.570 0.081 0.000 2.068 337 I HA -0.362 3.810 4.170 0.003 0.000 0.238 337 I C 2.842 179.041 176.117 0.136 0.000 1.046 337 I CA 1.455 62.810 61.300 0.091 0.000 1.306 337 I CB -0.500 37.524 38.000 0.040 0.000 1.023 337 I HN 0.401 nan 8.210 nan 0.000 0.399 338 Q N 0.560 120.420 119.800 0.099 0.000 2.050 338 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 338 Q C 2.434 178.548 176.000 0.189 0.000 0.980 338 Q CA 1.914 57.796 55.803 0.130 0.000 0.840 338 Q CB -0.601 28.169 28.738 0.054 0.000 0.898 338 Q HN 0.612 nan 8.270 nan 0.000 0.424 339 A N 1.285 124.179 122.820 0.123 0.000 1.883 339 A HA -0.161 4.161 4.320 0.003 0.000 0.217 339 A C 2.361 180.039 177.584 0.157 0.000 1.186 339 A CA 2.309 54.416 52.037 0.117 0.000 0.624 339 A CB -0.794 18.246 19.000 0.066 0.000 0.822 339 A HN 0.391 nan 8.150 nan 0.000 0.444 340 A N -1.931 120.978 122.820 0.149 0.000 1.898 340 A HA -0.060 4.262 4.320 0.003 0.000 0.216 340 A C 2.168 179.825 177.584 0.123 0.000 1.181 340 A CA 1.629 53.736 52.037 0.115 0.000 0.620 340 A CB -0.802 18.269 19.000 0.117 0.000 0.819 340 A HN 0.645 nan 8.150 nan 0.000 0.442 341 Y N -1.504 118.864 120.300 0.113 0.000 2.089 341 Y HA -0.268 4.284 4.550 0.004 0.000 0.282 341 Y C 2.292 178.296 175.900 0.175 0.000 1.139 341 Y CA 2.194 60.401 58.100 0.179 0.000 1.123 341 Y CB -0.726 37.848 38.460 0.190 0.000 0.980 341 Y HN 0.420 nan 8.280 nan 0.000 0.493 342 Y N 0.960 121.383 120.300 0.205 0.000 2.228 342 Y HA -0.392 4.160 4.550 0.003 0.000 0.285 342 Y C 2.723 178.606 175.900 -0.029 0.000 1.178 342 Y CA 2.390 60.543 58.100 0.089 0.000 1.202 342 Y CB -0.436 38.078 38.460 0.090 0.000 0.974 342 Y HN 0.357 nan 8.280 nan 0.000 0.527 343 Q N -0.139 119.701 119.800 0.067 0.000 2.123 343 Q HA -0.179 4.163 4.340 0.003 0.000 0.199 343 Q C 2.280 178.156 176.000 -0.207 0.000 0.966 343 Q CA 1.519 57.313 55.803 -0.015 0.000 0.845 343 Q CB -0.071 28.673 28.738 0.009 0.000 0.907 343 Q HN 0.441 nan 8.270 nan 0.000 0.439 344 K N -0.932 119.253 120.400 -0.358 0.000 1.991 344 K HA -0.038 4.284 4.320 0.003 0.000 0.208 344 K C 0.002 176.115 176.600 -0.813 0.000 1.038 344 K CA 0.690 56.572 56.287 -0.675 0.000 0.943 344 K CB 0.027 31.925 32.500 -1.003 0.000 0.736 344 K HN 0.063 nan 8.250 nan 0.000 0.440 345 Y N -0.987 119.070 120.300 -0.404 0.000 2.408 345 Y HA 0.290 4.842 4.550 0.004 0.000 0.324 345 Y C 1.407 177.071 175.900 -0.394 0.000 1.302 345 Y CA -0.663 57.211 58.100 -0.378 0.000 1.384 345 Y CB 0.681 38.852 38.460 -0.481 0.000 1.367 345 Y HN 0.137 nan 8.280 nan 0.000 0.525 346 G N 0.180 108.883 108.800 -0.163 0.000 3.279 346 G HA2 0.214 4.176 3.960 0.003 0.000 0.230 346 G HA3 0.214 4.176 3.960 0.003 0.000 0.230 346 G C -0.399 174.216 174.900 -0.476 0.000 1.230 346 G CA -0.159 44.708 45.100 -0.388 0.000 0.891 346 G HN 0.584 nan 8.290 nan 0.000 0.518 347 K N -0.730 119.543 120.400 -0.211 0.000 2.575 347 K HA 0.601 4.923 4.320 0.003 0.000 0.279 347 K C -0.455 176.449 176.600 0.508 0.000 0.969 347 K CA -1.162 55.254 56.287 0.214 0.000 0.868 347 K CB 1.386 33.993 32.500 0.180 0.000 1.457 347 K HN 0.038 nan 8.250 nan 0.000 0.426 348 I N -0.844 119.983 120.570 0.428 0.000 2.797 348 I HA 0.430 4.602 4.170 0.003 0.000 0.310 348 I C -0.431 175.720 176.117 0.056 0.000 0.990 348 I CA -1.292 60.189 61.300 0.301 0.000 1.228 348 I CB 0.746 38.838 38.000 0.153 0.000 1.406 348 I HN 0.483 nan 8.210 nan 0.000 0.534 349 L N 2.465 123.549 121.223 -0.232 0.000 2.466 349 L HA 0.420 4.762 4.340 0.003 0.000 0.257 349 L C -2.073 174.680 176.870 -0.195 0.000 1.189 349 L CA -1.577 53.027 54.840 -0.393 0.000 0.813 349 L CB 0.581 42.302 42.059 -0.563 0.000 1.118 349 L HN 0.488 nan 8.230 nan 0.000 0.471 350 P HA 0.129 nan 4.420 nan 0.000 0.277 350 P C -0.879 176.329 177.300 -0.154 0.000 1.240 350 P CA -0.466 62.544 63.100 -0.150 0.000 0.798 350 P CB 0.695 32.322 31.700 -0.122 0.000 0.979 351 V N 2.091 121.895 119.914 -0.184 0.000 2.694 351 V HA 0.179 4.301 4.120 0.003 0.000 0.306 351 V C 1.638 177.703 176.094 -0.048 0.000 1.054 351 V CA 0.661 62.880 62.300 -0.136 0.000 1.161 351 V CB -0.367 31.304 31.823 -0.253 0.000 0.916 351 V HN 0.816 nan 8.190 nan 0.000 0.490 352 G N 4.097 112.890 108.800 -0.011 0.000 2.466 352 G HA2 0.413 4.375 3.960 0.003 0.000 0.279 352 G HA3 0.413 4.375 3.960 0.003 0.000 0.279 352 G C 0.273 175.280 174.900 0.179 0.000 1.410 352 G CA 0.383 45.503 45.100 0.032 0.000 1.065 352 G HN 0.955 nan 8.290 nan 0.000 0.547 353 T N -3.910 110.750 114.554 0.178 0.000 2.940 353 T HA 0.412 4.764 4.350 0.003 0.000 0.288 353 T C 0.922 175.822 174.700 0.333 0.000 1.045 353 T CA -0.442 61.806 62.100 0.247 0.000 1.018 353 T CB 1.428 70.412 68.868 0.194 0.000 1.151 353 T HN 0.354 nan 8.240 nan 0.000 0.529 354 F N 0.975 121.053 119.950 0.215 0.000 2.202 354 F HA -0.072 4.456 4.527 0.002 0.000 0.301 354 F C 1.621 177.546 175.800 0.208 0.000 1.082 354 F CA 1.716 59.859 58.000 0.238 0.000 1.313 354 F CB -0.386 38.661 39.000 0.079 0.000 1.024 354 F HN 0.554 nan 8.300 nan 0.000 0.495 355 D N -0.006 120.462 120.400 0.114 0.000 2.317 355 D HA -0.097 4.545 4.640 0.003 0.000 0.211 355 D C 0.343 176.663 176.300 0.032 0.000 0.966 355 D CA 0.549 54.552 54.000 0.004 0.000 0.876 355 D CB -0.606 40.242 40.800 0.081 0.000 0.927 355 D HN 0.268 nan 8.370 nan 0.000 0.519 356 D N 0.637 121.108 120.400 0.117 0.000 2.451 356 D HA -0.033 4.609 4.640 0.003 0.000 0.254 356 D C 0.804 177.143 176.300 0.065 0.000 1.204 356 D CA 0.087 54.136 54.000 0.081 0.000 0.896 356 D CB 0.572 41.392 40.800 0.034 0.000 1.136 356 D HN 0.090 nan 8.370 nan 0.000 0.499 357 I N 0.411 120.979 120.570 -0.004 0.000 3.762 357 I HA 0.151 4.323 4.170 0.003 0.000 0.333 357 I C 0.459 176.552 176.117 -0.040 0.000 1.566 357 I CA -0.776 60.499 61.300 -0.041 0.000 1.129 357 I CB -0.021 37.965 38.000 -0.024 0.000 1.218 357 I HN 0.036 nan 8.210 nan 0.000 0.456 358 S N -0.247 115.426 115.700 -0.045 0.000 2.687 358 S HA 0.490 4.962 4.470 0.003 0.000 0.283 358 S C 0.591 175.152 174.600 -0.065 0.000 1.170 358 S CA -0.720 57.453 58.200 -0.045 0.000 1.008 358 S CB 1.667 64.846 63.200 -0.036 0.000 1.026 358 S HN 0.301 nan 8.310 nan 0.000 0.541 359 K N 0.200 120.570 120.400 -0.050 0.000 2.437 359 K HA 0.216 4.538 4.320 0.003 0.000 0.198 359 K C 0.238 176.800 176.600 -0.064 0.000 1.024 359 K CA -0.102 56.156 56.287 -0.049 0.000 1.148 359 K CB -0.115 32.372 32.500 -0.021 0.000 0.860 359 K HN 0.476 nan 8.250 nan 0.000 0.515 360 N N 0.215 118.868 118.700 -0.079 0.000 2.294 360 N HA -0.028 4.714 4.740 0.003 0.000 0.186 360 N C 0.469 175.899 175.510 -0.133 0.000 1.107 360 N CA 0.492 53.488 53.050 -0.091 0.000 0.884 360 N CB 0.925 39.374 38.487 -0.062 0.000 1.030 360 N HN 0.217 nan 8.380 nan 0.000 0.482 361 T N -3.528 110.944 114.554 -0.138 0.000 2.888 361 T HA 0.435 4.787 4.350 0.003 0.000 0.288 361 T C 1.388 175.980 174.700 -0.180 0.000 1.063 361 T CA -0.691 61.315 62.100 -0.158 0.000 1.010 361 T CB 1.480 70.280 68.868 -0.114 0.000 1.214 361 T HN -0.272 nan 8.240 nan 0.000 0.533 362 V N 1.071 120.882 119.914 -0.171 0.000 2.295 362 V HA -0.101 4.021 4.120 0.003 0.000 0.246 362 V C 2.971 178.949 176.094 -0.194 0.000 1.049 362 V CA 1.727 63.936 62.300 -0.152 0.000 1.024 362 V CB -0.898 30.861 31.823 -0.106 0.000 0.648 362 V HN 0.811 nan 8.190 nan 0.000 0.447 363 R N 0.109 120.475 120.500 -0.222 0.000 2.092 363 R HA -0.052 4.290 4.340 0.003 0.000 0.231 363 R C 2.454 178.242 176.300 -0.854 0.000 1.119 363 R CA 1.310 57.148 56.100 -0.438 0.000 0.970 363 R CB -0.734 29.427 30.300 -0.231 0.000 0.864 363 R HN 0.590 nan 8.270 nan 0.000 0.440 364 G N 0.925 109.447 108.800 -0.463 0.000 2.402 364 G HA2 -0.205 3.757 3.960 0.003 0.000 0.216 364 G HA3 -0.205 3.757 3.960 0.003 0.000 0.216 364 G C 1.431 176.156 174.900 -0.291 0.000 1.162 364 G CA 0.440 45.326 45.100 -0.356 0.000 0.777 364 G HN 0.139 nan 8.290 nan 0.000 0.539 365 I N 0.346 120.782 120.570 -0.224 0.000 2.179 365 I HA -0.134 4.038 4.170 0.003 0.000 0.242 365 I C 2.750 178.788 176.117 -0.132 0.000 1.088 365 I CA 0.549 61.765 61.300 -0.139 0.000 1.357 365 I CB -0.231 37.710 38.000 -0.099 0.000 1.051 365 I HN 0.130 nan 8.210 nan 0.000 0.409 366 L N 0.051 121.169 121.223 -0.174 0.000 1.991 366 L HA -0.341 4.001 4.340 0.003 0.000 0.221 366 L C 2.833 179.666 176.870 -0.060 0.000 1.079 366 L CA 1.675 56.449 54.840 -0.110 0.000 0.778 366 L CB -1.153 40.833 42.059 -0.122 0.000 0.893 366 L HN 0.391 nan 8.230 nan 0.000 0.437 367 H N -0.196 118.735 119.070 -0.230 0.000 2.319 367 H HA -0.152 4.406 4.556 0.003 0.000 0.299 367 H C 2.165 177.304 175.328 -0.315 0.000 1.092 367 H CA 1.904 57.647 56.048 -0.508 0.000 1.302 367 H CB -0.556 28.551 29.762 -1.092 0.000 1.373 367 H HN 0.534 nan 8.280 nan 0.000 0.497 368 I N -0.232 120.279 120.570 -0.099 0.000 2.546 368 I HA -0.089 4.083 4.170 0.003 0.000 0.255 368 I C 1.845 177.954 176.117 -0.013 0.000 1.163 368 I CA 1.855 63.126 61.300 -0.049 0.000 1.457 368 I CB -0.413 37.558 38.000 -0.048 0.000 1.092 368 I HN 0.152 nan 8.210 nan 0.000 0.434 369 T N -1.005 113.542 114.554 -0.012 0.000 3.086 369 T HA 0.532 4.884 4.350 0.003 0.000 0.250 369 T C 0.885 175.596 174.700 0.018 0.000 1.074 369 T CA 0.068 62.169 62.100 0.002 0.000 0.988 369 T CB -0.263 68.605 68.868 -0.001 0.000 0.988 369 T HN 0.396 nan 8.240 nan 0.000 0.530 370 A N 1.464 124.306 122.820 0.038 0.000 2.386 370 A HA 0.423 4.745 4.320 0.003 0.000 0.248 370 A C 0.164 177.773 177.584 0.042 0.000 1.082 370 A CA -0.494 51.579 52.037 0.061 0.000 0.789 370 A CB 0.065 19.137 19.000 0.120 0.000 1.025 370 A HN 0.364 nan 8.150 nan 0.000 0.490 371 D N 0.913 121.327 120.400 0.024 0.000 2.339 371 D HA 0.180 4.822 4.640 0.003 0.000 0.241 371 D C -0.985 175.288 176.300 -0.046 0.000 1.183 371 D CA -0.110 53.883 54.000 -0.013 0.000 0.859 371 D CB 0.777 41.563 40.800 -0.024 0.000 1.067 371 D HN 0.420 nan 8.370 nan 0.000 0.484 372 D N 4.768 125.140 120.400 -0.047 0.000 2.422 372 D HA 0.147 4.789 4.640 0.003 0.000 0.227 372 D C -0.109 176.091 176.300 -0.166 0.000 1.190 372 D CA -0.236 53.728 54.000 -0.061 0.000 0.905 372 D CB 0.056 40.850 40.800 -0.008 0.000 1.034 372 D HN 0.381 nan 8.370 nan 0.000 0.507 373 L N 2.328 123.343 121.223 -0.348 0.000 2.416 373 L HA 0.656 4.998 4.340 0.003 0.000 0.263 373 L C 1.745 178.321 176.870 -0.490 0.000 1.065 373 L CA -0.605 53.887 54.840 -0.580 0.000 0.798 373 L CB 0.527 41.923 42.059 -1.105 0.000 1.267 373 L HN 0.554 nan 8.230 nan 0.000 0.467 374 G N 0.334 108.909 108.800 -0.375 0.000 2.591 374 G HA2 -0.222 3.740 3.960 0.003 0.000 0.278 374 G HA3 -0.222 3.740 3.960 0.003 0.000 0.278 374 G C -2.458 172.420 174.900 -0.037 0.000 1.293 374 G CA -0.863 44.207 45.100 -0.050 0.000 0.930 374 G HN 0.491 nan 8.290 nan 0.000 0.562 375 P HA 0.178 nan 4.420 nan 0.000 0.263 375 P C 0.754 178.049 177.300 -0.009 0.000 1.162 375 P CA 0.820 63.918 63.100 -0.003 0.000 0.758 375 P CB -0.122 31.578 31.700 0.000 0.000 0.773 376 T N 2.146 116.700 114.554 0.000 0.000 2.937 376 T HA 0.375 4.727 4.350 0.003 0.000 0.316 376 T C 0.835 175.557 174.700 0.036 0.000 1.079 376 T CA 0.979 63.085 62.100 0.011 0.000 1.131 376 T CB -0.066 68.811 68.868 0.015 0.000 1.000 376 T HN 0.894 nan 8.240 nan 0.000 0.549 377 G N 1.410 110.246 108.800 0.059 0.000 2.796 377 G HA2 -0.221 3.741 3.960 0.003 0.000 0.226 377 G HA3 -0.221 3.741 3.960 0.003 0.000 0.226 377 G C -0.407 174.552 174.900 0.098 0.000 1.381 377 G CA -0.374 44.794 45.100 0.112 0.000 0.867 377 G HN 1.031 nan 8.290 nan 0.000 0.552 378 W N 1.951 123.189 121.300 -0.103 0.000 2.476 378 W HA 0.394 5.057 4.660 0.005 0.000 0.338 378 W C 0.853 177.299 176.519 -0.121 0.000 1.328 378 W CA 1.091 58.267 57.345 -0.281 0.000 1.300 378 W CB 0.050 29.096 29.460 -0.690 0.000 1.252 378 W HN 0.894 nan 8.180 nan 0.000 0.568 379 D N 2.883 122.807 120.400 -0.792 0.000 2.533 379 D HA 0.594 5.236 4.640 0.003 0.000 0.247 379 D C 0.449 175.918 176.300 -1.384 0.000 1.056 379 D CA -0.340 53.189 54.000 -0.785 0.000 1.054 379 D CB 1.331 41.961 40.800 -0.283 0.000 1.400 379 D HN 0.279 nan 8.370 nan 0.000 0.533 380 A N -0.183 122.146 122.820 -0.819 0.000 2.119 380 A HA -0.049 4.273 4.320 0.003 0.000 0.216 380 A C 1.238 178.561 177.584 -0.435 0.000 1.152 380 A CA 1.007 52.687 52.037 -0.596 0.000 0.708 380 A CB -0.502 18.383 19.000 -0.191 0.000 0.805 380 A HN 0.572 nan 8.150 nan 0.000 0.460 381 D N -1.460 118.676 120.400 -0.441 0.000 2.197 381 D HA -0.012 4.630 4.640 0.003 0.000 0.212 381 D C 1.112 177.062 176.300 -0.584 0.000 0.963 381 D CA 1.270 54.965 54.000 -0.508 0.000 0.864 381 D CB -0.220 40.209 40.800 -0.619 0.000 1.009 381 D HN 0.612 nan 8.370 nan 0.000 0.479 382 Y N 0.380 120.500 120.300 -0.301 0.000 2.458 382 Y HA 0.282 4.834 4.550 0.003 0.000 0.254 382 Y C 1.775 177.524 175.900 -0.252 0.000 1.120 382 Y CA 0.176 58.144 58.100 -0.220 0.000 1.282 382 Y CB 0.548 38.905 38.460 -0.171 0.000 1.109 382 Y HN -0.000 nan 8.280 nan 0.000 0.526 383 G N 0.578 109.120 108.800 -0.429 0.000 2.566 383 G HA2 -0.403 3.559 3.960 0.003 0.000 0.280 383 G HA3 -0.403 3.559 3.960 0.003 0.000 0.280 383 G C 0.485 175.117 174.900 -0.448 0.000 1.225 383 G CA 0.639 45.388 45.100 -0.586 0.000 0.966 383 G HN 0.377 nan 8.290 nan 0.000 0.560 384 Y N 2.041 122.368 120.300 0.044 0.000 2.497 384 Y HA 0.304 4.856 4.550 0.003 0.000 0.292 384 Y C 2.130 178.056 175.900 0.043 0.000 1.137 384 Y CA 2.076 60.226 58.100 0.083 0.000 1.285 384 Y CB -0.165 38.358 38.460 0.105 0.000 0.991 384 Y HN 1.583 nan 8.280 nan 0.000 0.556 385 G N -0.790 108.125 108.800 0.192 0.000 2.316 385 G HA2 -0.030 3.932 3.960 0.003 0.000 0.349 385 G HA3 -0.030 3.932 3.960 0.003 0.000 0.349 385 G C -1.678 173.301 174.900 0.133 0.000 1.274 385 G CA -0.830 44.340 45.100 0.117 0.000 1.018 385 G HN -0.145 nan 8.290 nan 0.000 0.486 386 V N 0.321 120.281 119.914 0.077 0.000 2.465 386 V HA 0.518 4.640 4.120 0.003 0.000 0.279 386 V C 1.096 177.231 176.094 0.068 0.000 1.045 386 V CA -0.595 61.752 62.300 0.080 0.000 0.938 386 V CB 1.313 33.168 31.823 0.053 0.000 0.986 386 V HN 0.772 nan 8.190 nan 0.000 0.467 387 V N 6.180 126.139 119.914 0.075 0.000 2.775 387 V HA 0.344 4.466 4.120 0.003 0.000 0.299 387 V C 0.306 176.428 176.094 0.047 0.000 1.062 387 V CA -0.160 62.184 62.300 0.073 0.000 1.063 387 V CB 1.364 33.242 31.823 0.091 0.000 0.994 387 V HN 0.858 nan 8.190 nan 0.000 0.483 388 R N 3.137 123.659 120.500 0.038 0.000 2.468 388 R HA 0.512 4.855 4.340 0.003 0.000 0.302 388 R C 0.733 177.045 176.300 0.020 0.000 1.041 388 R CA 0.024 56.138 56.100 0.023 0.000 0.899 388 R CB 1.464 31.772 30.300 0.013 0.000 1.167 388 R HN 0.819 nan 8.270 nan 0.000 0.483 389 A N 2.565 125.397 122.820 0.019 0.000 1.902 389 A HA -0.168 4.154 4.320 0.003 0.000 0.217 389 A C 2.032 179.619 177.584 0.005 0.000 1.181 389 A CA 2.071 54.121 52.037 0.022 0.000 0.623 389 A CB -0.392 18.630 19.000 0.036 0.000 0.818 389 A HN 0.753 nan 8.150 nan 0.000 0.443 390 A N -0.460 122.349 122.820 -0.019 0.000 1.858 390 A HA -0.041 4.281 4.320 0.003 0.000 0.216 390 A C 2.230 179.810 177.584 -0.006 0.000 1.190 390 A CA 1.472 53.493 52.037 -0.027 0.000 0.617 390 A CB -0.666 18.304 19.000 -0.051 0.000 0.827 390 A HN 0.515 nan 8.150 nan 0.000 0.443 391 L N -0.768 120.453 121.223 -0.004 0.000 2.083 391 L HA -0.165 4.177 4.340 0.003 0.000 0.209 391 L C 2.883 179.759 176.870 0.011 0.000 1.083 391 L CA 1.392 56.233 54.840 0.003 0.000 0.752 391 L CB -0.460 41.599 42.059 0.001 0.000 0.899 391 L HN 0.445 nan 8.230 nan 0.000 0.433 392 A N -0.854 121.974 122.820 0.013 0.000 1.902 392 A HA -0.167 4.155 4.320 0.003 0.000 0.217 392 A C 2.170 179.775 177.584 0.035 0.000 1.181 392 A CA 1.851 53.898 52.037 0.016 0.000 0.623 392 A CB -0.727 18.282 19.000 0.015 0.000 0.818 392 A HN 0.314 nan 8.150 nan 0.000 0.443 393 V N -0.294 119.646 119.914 0.042 0.000 2.488 393 V HA -0.239 3.883 4.120 0.003 0.000 0.246 393 V C 2.642 178.776 176.094 0.067 0.000 1.046 393 V CA 1.987 64.326 62.300 0.065 0.000 1.053 393 V CB -0.635 31.223 31.823 0.058 0.000 0.679 393 V HN 0.724 nan 8.190 nan 0.000 0.458 394 Q N 0.005 119.831 119.800 0.042 0.000 2.112 394 Q HA -0.265 4.078 4.340 0.003 0.000 0.206 394 Q C 2.263 178.295 176.000 0.053 0.000 0.987 394 Q CA 2.177 58.004 55.803 0.039 0.000 0.858 394 Q CB -0.238 28.512 28.738 0.021 0.000 0.905 394 Q HN 0.649 nan 8.270 nan 0.000 0.420 395 A N 0.455 123.303 122.820 0.047 0.000 1.933 395 A HA -0.094 4.228 4.320 0.003 0.000 0.218 395 A C 2.215 179.850 177.584 0.086 0.000 1.175 395 A CA 1.600 53.666 52.037 0.048 0.000 0.628 395 A CB -0.765 18.247 19.000 0.020 0.000 0.814 395 A HN 0.535 nan 8.150 nan 0.000 0.444 396 A N -0.520 122.373 122.820 0.121 0.000 1.969 396 A HA 0.097 4.419 4.320 0.003 0.000 0.218 396 A C 1.907 179.704 177.584 0.355 0.000 1.169 396 A CA 1.414 53.584 52.037 0.223 0.000 0.635 396 A CB -0.393 18.754 19.000 0.245 0.000 0.810 396 A HN 0.485 nan 8.150 nan 0.000 0.445 397 L N -1.316 120.050 121.223 0.237 0.000 2.616 397 L HA 0.268 4.610 4.340 0.003 0.000 0.229 397 L C 1.443 178.415 176.870 0.171 0.000 1.110 397 L CA -0.065 54.912 54.840 0.229 0.000 0.884 397 L CB -0.163 41.956 42.059 0.100 0.000 1.115 397 L HN 0.349 nan 8.230 nan 0.000 0.481 398 G N 0.000 108.874 108.800 0.123 0.000 5.446 398 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 398 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 398 G CA 0.000 45.149 45.100 0.081 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925