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 2g6v_1_B DATA FIRST_RESID -4 DATA SEQUENCE TLYIQGQDEY YXARALKLAQ RGRFTTHPNP NVGCVIVKDG EIVGEGYHQR DATA SEQUENCE AGEPHAEVHA LRXAGEKAKG ATAYVTLEPC SXXXXXXXXX DALIAAGVAR DATA SEQUENCE VVASXQDPNP QVAGRGLYRL QQAGIDVSHG LXXSEAEQLN KGFLKRXRTG DATA SEQUENCE FPYIQLKLGA SLDGRTAXAS GESQWITSPQ ARRDVQLLRA QSHAILTSSA DATA SEQUENCE TVLADDPALT VRWSELDEQT QALYPQQNLR QPIRIVIDSQ NRVTPVHRIV DATA SEQUENCE QQPGETWFAR TQEDSREWPE TVRTLLIPEH KGHLDLVVLX XQLGKQQINS DATA SEQUENCE IWVEAGPTLA GALLQAGLVD ELIVYIAPKL LGSDARGLCT LPGLEKLADA DATA SEQUENCE PQFKFKEIRH VGPDVCLHLV GA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -4 T C 0.000 174.718 174.700 0.031 0.000 1.109 -4 T CA 0.000 62.120 62.100 0.034 0.000 1.349 -4 T CB 0.000 68.897 68.868 0.049 0.000 0.612 -3 L N 0.578 121.843 121.223 0.070 0.000 2.614 -3 L HA 0.606 4.946 4.340 -0.000 0.000 0.185 -3 L C 2.275 179.193 176.870 0.081 0.000 1.098 -3 L CA 1.173 56.057 54.840 0.074 0.000 0.852 -3 L CB -2.021 40.093 42.059 0.092 0.000 1.213 -3 L HN 0.559 nan 8.230 nan 0.000 0.491 -2 Y N 1.497 121.811 120.300 0.024 0.000 2.421 -2 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 -2 Y C 2.165 178.093 175.900 0.047 0.000 1.136 -2 Y CA 1.608 59.722 58.100 0.024 0.000 1.255 -2 Y CB -0.882 37.587 38.460 0.017 0.000 0.991 -2 Y HN 0.495 nan 8.280 nan 0.000 0.552 -1 I N 0.317 120.497 120.570 -0.650 0.000 2.163 -1 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 -1 I C 2.496 178.527 176.117 -0.143 0.000 1.085 -1 I CA 2.028 63.034 61.300 -0.491 0.000 1.347 -1 I CB -1.493 36.305 38.000 -0.336 0.000 1.044 -1 I HN 0.347 nan 8.210 nan 0.000 0.408 0 Q N 1.787 121.544 119.800 -0.072 0.000 2.079 0 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 0 Q C 2.412 178.419 176.000 0.012 0.000 0.974 0 Q CA 1.885 57.687 55.803 -0.002 0.000 0.840 0 Q CB -1.988 26.752 28.738 0.003 0.000 0.898 0 Q HN 0.726 nan 8.270 nan 0.000 0.430 1 G N -0.040 108.765 108.800 0.008 0.000 2.446 1 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 1 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 1 G C 1.669 176.572 174.900 0.005 0.000 1.168 1 G CA 1.230 46.342 45.100 0.019 0.000 0.771 1 G HN 0.541 nan 8.290 nan 0.000 0.551 2 Q N 0.284 120.083 119.800 -0.001 0.000 2.123 2 Q HA 0.011 4.351 4.340 -0.000 0.000 0.199 2 Q C 2.278 178.299 176.000 0.035 0.000 0.966 2 Q CA 1.057 56.850 55.803 -0.017 0.000 0.845 2 Q CB -0.231 28.557 28.738 0.084 0.000 0.907 2 Q HN 0.376 nan 8.270 nan 0.000 0.439 3 D N 0.332 120.806 120.400 0.124 0.000 2.104 3 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 3 D C 1.467 177.793 176.300 0.044 0.000 0.994 3 D CA 1.242 55.377 54.000 0.225 0.000 0.830 3 D CB 0.016 40.960 40.800 0.240 0.000 0.959 3 D HN 0.412 nan 8.370 nan 0.000 0.452 4 E N -0.743 119.468 120.200 0.018 0.000 2.204 4 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 4 E C 1.867 178.413 176.600 -0.089 0.000 0.989 4 E CA 0.419 56.806 56.400 -0.023 0.000 0.824 4 E CB -0.115 29.583 29.700 -0.005 0.000 0.756 4 E HN 0.411 nan 8.360 nan 0.000 0.477 5 Y N 0.053 120.203 120.300 -0.249 0.000 2.184 5 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 5 Y C 0.544 176.206 175.900 -0.397 0.000 1.129 5 Y CA 1.045 58.929 58.100 -0.360 0.000 1.144 5 Y CB 0.038 38.181 38.460 -0.528 0.000 0.995 5 Y HN -0.107 nan 8.280 nan 0.000 0.513 9 R N 0.955 121.283 120.500 -0.288 0.000 2.091 9 R HA -0.034 4.306 4.340 -0.000 0.000 0.238 9 R C 2.148 178.386 176.300 -0.104 0.000 1.136 9 R CA 2.343 58.309 56.100 -0.222 0.000 0.959 9 R CB -0.359 29.793 30.300 -0.247 0.000 0.856 9 R HN 0.610 nan 8.270 nan 0.000 0.437 10 A N 0.301 123.082 122.820 -0.065 0.000 1.969 10 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 10 A C 2.121 179.690 177.584 -0.025 0.000 1.169 10 A CA 1.162 53.196 52.037 -0.004 0.000 0.635 10 A CB -0.428 18.603 19.000 0.052 0.000 0.810 10 A HN 0.352 nan 8.150 nan 0.000 0.445 11 L N -0.856 120.334 121.223 -0.055 0.000 2.109 11 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 11 L C 2.473 179.283 176.870 -0.100 0.000 1.086 11 L CA 1.456 56.256 54.840 -0.067 0.000 0.760 11 L CB -0.303 41.717 42.059 -0.066 0.000 0.910 11 L HN 0.289 nan 8.230 nan 0.000 0.437 12 K N -0.030 120.302 120.400 -0.113 0.000 2.148 12 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 12 K C 2.031 178.529 176.600 -0.171 0.000 1.050 12 K CA 1.049 57.255 56.287 -0.133 0.000 0.942 12 K CB -0.097 32.328 32.500 -0.125 0.000 0.724 12 K HN 0.259 nan 8.250 nan 0.000 0.446 13 L N 0.233 121.368 121.223 -0.147 0.000 2.044 13 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 13 L C 2.606 179.287 176.870 -0.315 0.000 1.075 13 L CA 0.929 55.644 54.840 -0.210 0.000 0.747 13 L CB -0.671 41.384 42.059 -0.007 0.000 0.903 13 L HN 0.141 nan 8.230 nan 0.000 0.435 14 A N -0.210 122.534 122.820 -0.127 0.000 1.958 14 A HA -0.318 4.002 4.320 -0.000 0.000 0.221 14 A C 2.239 179.700 177.584 -0.206 0.000 1.178 14 A CA 2.004 53.985 52.037 -0.093 0.000 0.642 14 A CB -0.627 18.342 19.000 -0.053 0.000 0.816 14 A HN 0.504 nan 8.150 nan 0.000 0.453 15 Q N -1.061 118.594 119.800 -0.241 0.000 2.124 15 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 15 Q C 2.272 178.062 176.000 -0.350 0.000 0.977 15 Q CA 1.384 57.025 55.803 -0.271 0.000 0.850 15 Q CB -0.158 28.448 28.738 -0.221 0.000 0.901 15 Q HN 0.651 nan 8.270 nan 0.000 0.429 16 R N -0.678 119.540 120.500 -0.470 0.000 2.200 16 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 16 R C 1.976 178.069 176.300 -0.345 0.000 1.127 16 R CA 1.071 56.865 56.100 -0.510 0.000 0.989 16 R CB -0.255 29.502 30.300 -0.905 0.000 0.869 16 R HN 0.250 nan 8.270 nan 0.000 0.459 17 G N 1.092 109.712 108.800 -0.299 0.000 2.985 17 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.209 17 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.209 17 G C 1.225 175.990 174.900 -0.225 0.000 1.165 17 G CA -0.307 44.757 45.100 -0.061 0.000 0.776 17 G HN 0.350 nan 8.290 nan 0.000 0.541 18 R N -0.711 119.547 120.500 -0.404 0.000 2.285 18 R HA 0.089 4.429 4.340 -0.000 0.000 0.213 18 R C 1.176 177.121 176.300 -0.591 0.000 1.068 18 R CA 0.765 56.543 56.100 -0.536 0.000 1.004 18 R CB -0.460 29.477 30.300 -0.605 0.000 0.873 18 R HN 0.305 nan 8.270 nan 0.000 0.467 19 F N 1.243 120.985 119.950 -0.347 0.000 2.698 19 F HA 0.117 4.644 4.527 -0.000 0.000 0.295 19 F C 1.806 177.420 175.800 -0.311 0.000 1.124 19 F CA 1.121 58.842 58.000 -0.466 0.000 1.426 19 F CB 0.556 38.818 39.000 -1.231 0.000 1.120 19 F HN 0.162 nan 8.300 nan 0.000 0.583 20 T N -6.766 107.725 114.554 -0.105 0.000 3.041 20 T HA 0.082 4.432 4.350 -0.000 0.000 0.276 20 T C 1.495 176.154 174.700 -0.068 0.000 0.948 20 T CA 0.471 62.558 62.100 -0.021 0.000 0.885 20 T CB -0.110 68.761 68.868 0.005 0.000 1.175 20 T HN -0.025 nan 8.240 nan 0.000 0.529 21 T N 1.250 115.698 114.554 -0.177 0.000 3.035 21 T HA 0.089 4.439 4.350 -0.000 0.000 0.259 21 T C 0.530 175.140 174.700 -0.151 0.000 1.078 21 T CA 0.048 62.048 62.100 -0.166 0.000 1.132 21 T CB -0.428 68.340 68.868 -0.167 0.000 0.900 21 T HN 0.486 nan 8.240 nan 0.000 0.480 22 H N 2.297 121.274 119.070 -0.155 0.000 3.092 22 H HA 0.023 4.579 4.556 -0.000 0.000 0.332 22 H C -1.530 173.674 175.328 -0.207 0.000 1.029 22 H CA -0.808 55.052 56.048 -0.314 0.000 1.376 22 H CB 0.664 29.940 29.762 -0.811 0.000 1.329 22 H HN 0.278 nan 8.280 nan 0.000 0.598 23 P HA -0.023 nan 4.420 nan 0.000 0.249 23 P C -0.080 177.330 177.300 0.185 0.000 1.229 23 P CA 0.019 63.273 63.100 0.257 0.000 0.788 23 P CB 0.447 32.398 31.700 0.419 0.000 1.072 24 N N 2.095 120.825 118.700 0.051 0.000 2.482 24 N HA 0.152 4.892 4.740 -0.000 0.000 0.260 24 N C -2.109 173.207 175.510 -0.323 0.000 1.236 24 N CA -1.719 51.265 53.050 -0.109 0.000 0.938 24 N CB -0.405 38.099 38.487 0.029 0.000 1.128 24 N HN 0.186 nan 8.380 nan 0.000 0.448 25 P HA 0.132 nan 4.420 nan 0.000 0.277 25 P C -0.763 176.365 177.300 -0.286 0.000 1.271 25 P CA -0.432 62.276 63.100 -0.654 0.000 0.795 25 P CB 0.729 31.830 31.700 -0.999 0.000 1.101 26 N N -0.403 118.168 118.700 -0.215 0.000 2.488 26 N HA 0.311 5.051 4.740 -0.000 0.000 0.274 26 N C -0.685 174.786 175.510 -0.066 0.000 1.111 26 N CA -0.103 52.884 53.050 -0.106 0.000 0.974 26 N CB 0.732 39.135 38.487 -0.139 0.000 1.089 26 N HN 0.149 nan 8.380 nan 0.000 0.465 27 V N 0.110 120.038 119.914 0.023 0.000 2.668 27 V HA 0.621 4.741 4.120 -0.000 0.000 0.304 27 V C 0.389 176.545 176.094 0.104 0.000 1.071 27 V CA -1.079 61.240 62.300 0.031 0.000 0.894 27 V CB 1.889 33.709 31.823 -0.005 0.000 1.008 27 V HN 0.718 nan 8.190 nan 0.000 0.425 28 G N 1.332 110.176 108.800 0.074 0.000 2.420 28 G HA2 0.618 4.578 3.960 -0.000 0.000 0.331 28 G HA3 0.618 4.578 3.960 -0.000 0.000 0.331 28 G C -1.124 173.833 174.900 0.096 0.000 1.168 28 G CA -0.612 44.549 45.100 0.103 0.000 0.936 28 G HN 0.920 nan 8.290 nan 0.000 0.479 29 C N 1.737 121.106 119.300 0.114 0.000 2.608 29 C HA 0.735 5.195 4.460 -0.000 0.000 0.325 29 C C -0.919 174.137 174.990 0.109 0.000 1.147 29 C CA -0.316 58.766 59.018 0.106 0.000 1.359 29 C CB 0.579 28.374 27.740 0.091 0.000 1.912 29 C HN 0.587 nan 8.230 nan 0.000 0.466 30 V N 7.582 127.574 119.914 0.130 0.000 2.482 30 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 30 V C -0.259 175.912 176.094 0.129 0.000 1.026 30 V CA -0.247 62.121 62.300 0.114 0.000 0.856 30 V CB 1.596 33.476 31.823 0.095 0.000 1.001 30 V HN 0.774 nan 8.190 nan 0.000 0.424 31 I N 5.309 125.913 120.570 0.057 0.000 2.336 31 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 31 I C -0.571 175.523 176.117 -0.038 0.000 0.991 31 I CA -0.714 60.599 61.300 0.022 0.000 1.227 31 I CB 1.809 39.815 38.000 0.011 0.000 1.366 31 I HN 0.266 nan 8.210 nan 0.000 0.466 32 V N 5.767 125.640 119.914 -0.068 0.000 2.540 32 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 32 V C -0.343 175.712 176.094 -0.065 0.000 1.035 32 V CA -0.758 61.449 62.300 -0.155 0.000 0.873 32 V CB 1.922 33.496 31.823 -0.416 0.000 0.992 32 V HN 0.603 nan 8.190 nan 0.000 0.428 33 K N 2.861 123.239 120.400 -0.037 0.000 2.507 33 K HA 0.495 4.814 4.320 -0.000 0.000 0.252 33 K C -0.529 176.085 176.600 0.023 0.000 0.943 33 K CA -0.242 56.044 56.287 -0.001 0.000 0.808 33 K CB 0.962 33.463 32.500 0.001 0.000 1.142 33 K HN 0.621 nan 8.250 nan 0.000 0.426 34 D N 3.986 124.412 120.400 0.045 0.000 2.697 34 D HA -0.185 4.455 4.640 -0.000 0.000 0.235 34 D C 0.550 176.901 176.300 0.085 0.000 1.167 34 D CA 1.956 55.995 54.000 0.066 0.000 0.656 34 D CB -1.216 39.612 40.800 0.047 0.000 1.025 34 D HN 1.081 nan 8.370 nan 0.000 0.419 35 G N 0.179 109.052 108.800 0.122 0.000 2.153 35 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 35 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 35 G C 0.062 175.060 174.900 0.164 0.000 0.994 35 G CA 0.946 46.153 45.100 0.179 0.000 0.698 35 G HN 0.822 nan 8.290 nan 0.000 0.521 36 E N -0.577 119.678 120.200 0.091 0.000 2.314 36 E HA 0.665 5.015 4.350 -0.000 0.000 0.272 36 E C -0.141 176.471 176.600 0.020 0.000 0.884 36 E CA -1.459 54.989 56.400 0.081 0.000 0.753 36 E CB 1.331 31.069 29.700 0.063 0.000 1.213 36 E HN 0.204 nan 8.360 nan 0.000 0.432 37 I N 4.302 124.902 120.570 0.051 0.000 2.436 37 I HA 0.020 4.190 4.170 -0.000 0.000 0.289 37 I C 1.052 177.183 176.117 0.023 0.000 1.083 37 I CA -0.280 61.027 61.300 0.012 0.000 1.372 37 I CB 1.051 39.095 38.000 0.073 0.000 1.408 37 I HN 0.662 nan 8.210 nan 0.000 0.516 38 V N 2.943 122.860 119.914 0.006 0.000 3.650 38 V HA 0.511 4.631 4.120 -0.000 0.000 0.271 38 V C 0.705 176.812 176.094 0.023 0.000 1.281 38 V CA 0.356 62.666 62.300 0.016 0.000 1.120 38 V CB -0.172 31.656 31.823 0.009 0.000 0.856 38 V HN 0.790 nan 8.190 nan 0.000 0.443 39 G N -0.536 108.280 108.800 0.027 0.000 2.752 39 G HA2 0.598 4.558 3.960 -0.000 0.000 0.298 39 G HA3 0.598 4.558 3.960 -0.000 0.000 0.298 39 G C -1.621 173.310 174.900 0.052 0.000 1.434 39 G CA -0.450 44.673 45.100 0.039 0.000 1.004 39 G HN 0.219 nan 8.290 nan 0.000 0.560 40 E N -0.539 119.699 120.200 0.063 0.000 2.369 40 E HA 0.779 5.129 4.350 -0.000 0.000 0.270 40 E C -0.278 176.376 176.600 0.090 0.000 0.909 40 E CA -0.943 55.505 56.400 0.080 0.000 0.775 40 E CB 2.911 32.660 29.700 0.081 0.000 1.270 40 E HN 0.993 nan 8.360 nan 0.000 0.445 41 G N 1.125 109.996 108.800 0.118 0.000 2.616 41 G HA2 0.473 4.433 3.960 -0.000 0.000 0.294 41 G HA3 0.473 4.433 3.960 -0.000 0.000 0.294 41 G C -2.120 172.892 174.900 0.186 0.000 1.489 41 G CA -0.707 44.456 45.100 0.105 0.000 0.836 41 G HN 0.451 nan 8.290 nan 0.000 0.527 42 Y N -0.801 119.510 120.300 0.019 0.000 2.544 42 Y HA 0.769 5.319 4.550 0.000 0.000 0.342 42 Y C -0.667 175.285 175.900 0.088 0.000 1.062 42 Y CA -1.615 56.508 58.100 0.039 0.000 1.023 42 Y CB 1.203 39.653 38.460 -0.018 0.000 1.308 42 Y HN 0.774 nan 8.280 nan 0.000 0.457 43 H N 2.690 121.842 119.070 0.136 0.000 2.848 43 H HA 0.267 4.823 4.556 -0.000 0.000 0.317 43 H C 0.272 175.638 175.328 0.063 0.000 1.046 43 H CA 0.703 56.797 56.048 0.076 0.000 1.470 43 H CB 1.385 31.193 29.762 0.076 0.000 1.483 43 H HN 0.891 nan 8.280 nan 0.000 0.548 44 Q N 3.499 123.017 119.800 -0.471 0.000 2.387 44 Q HA 0.175 4.515 4.340 -0.000 0.000 0.212 44 Q C 0.260 176.051 176.000 -0.348 0.000 0.925 44 Q CA 0.248 55.874 55.803 -0.296 0.000 0.901 44 Q CB 1.011 29.588 28.738 -0.268 0.000 1.020 44 Q HN 0.514 nan 8.270 nan 0.000 0.545 45 R N -1.117 119.048 120.500 -0.558 0.000 2.668 45 R HA 0.449 4.789 4.340 -0.000 0.000 0.272 45 R C -0.012 176.169 176.300 -0.199 0.000 1.019 45 R CA 0.211 56.142 56.100 -0.281 0.000 0.894 45 R CB 1.046 31.276 30.300 -0.117 0.000 1.228 45 R HN 0.075 nan 8.270 nan 0.000 0.460 46 A N 2.128 124.979 122.820 0.052 0.000 1.915 46 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 46 A C 1.643 179.316 177.584 0.149 0.000 1.198 46 A CA 2.330 54.485 52.037 0.196 0.000 0.647 46 A CB -0.994 18.085 19.000 0.132 0.000 0.825 46 A HN 0.841 nan 8.150 nan 0.000 0.456 47 G N -1.475 107.364 108.800 0.066 0.000 2.683 47 G HA2 0.245 4.205 3.960 -0.000 0.000 0.213 47 G HA3 0.245 4.205 3.960 -0.000 0.000 0.213 47 G C 0.558 175.460 174.900 0.004 0.000 1.142 47 G CA 0.387 45.505 45.100 0.031 0.000 0.793 47 G HN 0.477 nan 8.290 nan 0.000 0.534 48 E N 0.807 121.005 120.200 -0.004 0.000 2.392 48 E HA 0.340 4.690 4.350 -0.000 0.000 0.256 48 E C -2.087 174.514 176.600 0.003 0.000 1.145 48 E CA -1.834 54.550 56.400 -0.028 0.000 0.929 48 E CB 0.522 30.175 29.700 -0.079 0.000 0.998 48 E HN 0.015 nan 8.360 nan 0.000 0.442 49 P HA -0.011 nan 4.420 nan 0.000 0.268 49 P C -0.704 176.608 177.300 0.020 0.000 1.208 49 P CA 0.424 63.393 63.100 -0.218 0.000 0.777 49 P CB 0.307 31.652 31.700 -0.592 0.000 0.875 50 H N 0.235 119.326 119.070 0.035 0.000 2.822 50 H HA 0.098 4.654 4.556 -0.000 0.000 0.373 50 H C 1.567 176.966 175.328 0.118 0.000 1.223 50 H CA 0.098 56.181 56.048 0.058 0.000 1.436 50 H CB 0.476 30.203 29.762 -0.059 0.000 1.439 50 H HN 0.474 nan 8.280 nan 0.000 0.618 51 A N 2.269 125.264 122.820 0.292 0.000 1.892 51 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 51 A C 2.055 179.736 177.584 0.161 0.000 1.188 51 A CA 2.057 54.233 52.037 0.231 0.000 0.631 51 A CB -0.470 18.634 19.000 0.172 0.000 0.822 51 A HN 0.830 nan 8.150 nan 0.000 0.447 52 E N -0.352 119.911 120.200 0.106 0.000 2.110 52 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 52 E C 1.933 178.564 176.600 0.051 0.000 0.988 52 E CA 1.192 57.630 56.400 0.063 0.000 0.804 52 E CB -0.493 29.222 29.700 0.025 0.000 0.745 52 E HN 0.366 nan 8.360 nan 0.000 0.458 53 V N 0.583 120.518 119.914 0.035 0.000 2.261 53 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 53 V C 1.844 177.903 176.094 -0.057 0.000 1.047 53 V CA 2.240 64.513 62.300 -0.044 0.000 1.015 53 V CB -0.647 31.101 31.823 -0.125 0.000 0.642 53 V HN 0.349 nan 8.190 nan 0.000 0.446 54 H N 0.070 119.146 119.070 0.009 0.000 2.319 54 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 54 H C 2.274 177.600 175.328 -0.004 0.000 1.097 54 H CA 1.849 57.887 56.048 -0.017 0.000 1.285 54 H CB -0.250 29.479 29.762 -0.056 0.000 1.368 54 H HN 0.459 nan 8.280 nan 0.000 0.495 55 A N 0.337 123.239 122.820 0.137 0.000 1.969 55 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 55 A C 2.147 179.764 177.584 0.054 0.000 1.169 55 A CA 1.042 53.130 52.037 0.086 0.000 0.635 55 A CB -0.410 18.638 19.000 0.080 0.000 0.810 55 A HN 0.216 nan 8.150 nan 0.000 0.445 56 L N -0.140 121.107 121.223 0.041 0.000 2.005 56 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 56 L C 1.647 178.527 176.870 0.016 0.000 1.072 56 L CA 1.221 56.073 54.840 0.020 0.000 0.744 56 L CB -0.923 41.142 42.059 0.009 0.000 0.895 56 L HN 0.336 nan 8.230 nan 0.000 0.433 60 G N 0.447 109.254 108.800 0.011 0.000 2.574 60 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.286 60 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.286 60 G C 0.520 175.423 174.900 0.004 0.000 1.212 60 G CA 0.799 45.903 45.100 0.007 0.000 0.979 60 G HN 0.693 nan 8.290 nan 0.000 0.557 61 E N 0.541 120.743 120.200 0.004 0.000 2.418 61 E HA -0.005 4.345 4.350 -0.000 0.000 0.197 61 E C 2.240 178.841 176.600 0.002 0.000 1.026 61 E CA 0.764 57.165 56.400 0.002 0.000 0.862 61 E CB -0.008 29.694 29.700 0.002 0.000 0.799 61 E HN 0.457 nan 8.360 nan 0.000 0.518 62 K N 0.471 120.874 120.400 0.004 0.000 2.555 62 K HA -0.013 4.307 4.320 -0.000 0.000 0.193 62 K C 1.741 178.342 176.600 0.001 0.000 1.032 62 K CA 0.420 56.709 56.287 0.004 0.000 1.004 62 K CB 0.110 32.615 32.500 0.008 0.000 0.804 62 K HN 0.041 nan 8.250 nan 0.000 0.496 63 A N 1.098 123.918 122.820 -0.001 0.000 1.970 63 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 63 A C 1.702 179.280 177.584 -0.010 0.000 1.170 63 A CA 0.864 52.897 52.037 -0.006 0.000 0.645 63 A CB -0.107 18.891 19.000 -0.004 0.000 0.816 63 A HN 0.074 nan 8.150 nan 0.000 0.447 64 K N -0.123 120.273 120.400 -0.007 0.000 2.030 64 K HA -0.232 4.088 4.320 -0.000 0.000 0.222 64 K C 2.047 178.641 176.600 -0.010 0.000 1.056 64 K CA 1.564 57.847 56.287 -0.008 0.000 0.957 64 K CB -1.382 31.115 32.500 -0.004 0.000 0.727 64 K HN 0.458 nan 8.250 nan 0.000 0.452 65 G N 0.726 109.522 108.800 -0.006 0.000 2.907 65 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.235 65 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.235 65 G C 0.615 175.507 174.900 -0.013 0.000 1.198 65 G CA 2.340 47.437 45.100 -0.005 0.000 0.766 65 G HN 0.764 nan 8.290 nan 0.000 0.763 66 A N -4.221 118.586 122.820 -0.022 0.000 2.457 66 A HA 0.609 4.929 4.320 -0.000 0.000 0.305 66 A C 0.194 177.738 177.584 -0.066 0.000 1.110 66 A CA 0.607 52.620 52.037 -0.040 0.000 0.616 66 A CB -0.287 18.695 19.000 -0.031 0.000 1.371 66 A HN 1.797 nan 8.150 nan 0.000 0.525 67 T N -0.483 114.004 114.554 -0.112 0.000 1.523 67 T HA 0.176 4.526 4.350 -0.000 0.000 0.647 67 T C 0.030 174.598 174.700 -0.219 0.000 0.953 67 T CA 1.001 62.969 62.100 -0.219 0.000 3.437 67 T CB -1.645 67.096 68.868 -0.212 0.000 1.965 67 T HN 2.306 nan 8.240 nan 0.000 0.376 68 A N 3.748 126.426 122.820 -0.237 0.000 2.256 68 A HA 0.648 4.968 4.320 -0.000 0.000 0.317 68 A C -0.374 177.092 177.584 -0.196 0.000 1.318 68 A CA -0.784 51.172 52.037 -0.135 0.000 0.894 68 A CB 0.613 19.570 19.000 -0.072 0.000 1.165 68 A HN 0.682 nan 8.150 nan 0.000 0.525 69 Y N 2.336 122.628 120.300 -0.013 0.000 2.383 69 Y HA 0.413 4.963 4.550 -0.000 0.000 0.344 69 Y C 0.643 176.552 175.900 0.016 0.000 0.986 69 Y CA -0.183 57.925 58.100 0.014 0.000 1.175 69 Y CB 1.215 39.701 38.460 0.042 0.000 1.152 69 Y HN 0.590 nan 8.280 nan 0.000 0.511 70 V N -0.247 119.741 119.914 0.124 0.000 2.919 70 V HA 0.483 4.603 4.120 -0.000 0.000 0.316 70 V C 0.388 176.528 176.094 0.077 0.000 1.077 70 V CA -0.709 61.639 62.300 0.081 0.000 0.977 70 V CB 1.715 33.555 31.823 0.028 0.000 1.039 70 V HN 0.702 nan 8.190 nan 0.000 0.441 71 T N 1.791 116.376 114.554 0.051 0.000 3.009 71 T HA 0.286 4.635 4.350 -0.000 0.000 0.258 71 T C 0.016 174.731 174.700 0.024 0.000 1.063 71 T CA 1.124 63.245 62.100 0.036 0.000 1.139 71 T CB -0.183 68.695 68.868 0.018 0.000 0.890 71 T HN 0.497 nan 8.240 nan 0.000 0.471 72 L N 1.606 122.833 121.223 0.006 0.000 2.505 72 L HA 0.547 4.887 4.340 -0.000 0.000 0.266 72 L C -0.460 176.394 176.870 -0.026 0.000 0.954 72 L CA -0.769 54.068 54.840 -0.004 0.000 0.852 72 L CB 0.901 42.944 42.059 -0.027 0.000 1.282 72 L HN 0.141 nan 8.230 nan 0.000 0.403 73 E N 5.591 125.779 120.200 -0.021 0.000 2.708 73 E HA 0.225 4.575 4.350 -0.000 0.000 0.260 73 E C -2.443 174.113 176.600 -0.073 0.000 0.937 73 E CA -0.227 56.146 56.400 -0.045 0.000 0.953 73 E CB -1.197 28.470 29.700 -0.056 0.000 0.915 73 E HN 0.566 nan 8.360 nan 0.000 0.487 74 P HA 0.455 nan 4.420 nan 0.000 0.297 74 P C 0.072 177.312 177.300 -0.100 0.000 1.303 74 P CA 0.096 63.129 63.100 -0.110 0.000 0.753 74 P CB 0.148 31.797 31.700 -0.084 0.000 1.281 75 C N -4.057 115.179 119.300 -0.106 0.000 0.168 75 C HA -0.108 4.352 4.460 -0.000 0.000 0.017 75 C C 1.070 176.023 174.990 -0.062 0.000 0.171 75 C CA 0.085 59.062 59.018 -0.069 0.000 0.499 75 C CB -2.779 24.933 27.740 -0.047 0.000 3.212 75 C HN 0.996 nan 8.230 nan 0.000 1.118 87 A N 0.668 123.486 122.820 -0.003 0.000 1.930 87 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 87 A C 2.151 179.731 177.584 -0.007 0.000 1.176 87 A CA 1.131 53.166 52.037 -0.004 0.000 0.632 87 A CB -0.486 18.514 19.000 0.000 0.000 0.819 87 A HN 0.217 nan 8.150 nan 0.000 0.445 88 L N 0.209 121.426 121.223 -0.011 0.000 2.081 88 L HA -0.190 4.149 4.340 -0.000 0.000 0.212 88 L C 2.203 179.062 176.870 -0.017 0.000 1.080 88 L CA 1.747 56.578 54.840 -0.016 0.000 0.754 88 L CB -0.484 41.562 42.059 -0.023 0.000 0.893 88 L HN 0.480 nan 8.230 nan 0.000 0.433 89 I N -1.484 119.076 120.570 -0.016 0.000 2.277 89 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 89 I C 2.449 178.558 176.117 -0.012 0.000 1.094 89 I CA 1.005 62.295 61.300 -0.016 0.000 1.393 89 I CB -0.656 37.335 38.000 -0.015 0.000 1.078 89 I HN 0.211 nan 8.210 nan 0.000 0.417 90 A N 0.808 123.622 122.820 -0.010 0.000 2.070 90 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 90 A C 1.940 179.520 177.584 -0.008 0.000 1.159 90 A CA 1.489 53.521 52.037 -0.008 0.000 0.656 90 A CB -0.567 18.428 19.000 -0.007 0.000 0.800 90 A HN 0.412 nan 8.150 nan 0.000 0.453 91 A N -0.195 122.620 122.820 -0.008 0.000 3.012 91 A HA 0.490 4.810 4.320 -0.000 0.000 0.295 91 A C 1.209 178.787 177.584 -0.010 0.000 1.338 91 A CA 0.263 52.296 52.037 -0.008 0.000 0.981 91 A CB -1.398 17.598 19.000 -0.006 0.000 1.091 91 A HN 1.387 nan 8.150 nan 0.000 0.602 92 G N 0.878 109.672 108.800 -0.010 0.000 1.993 92 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.241 92 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.241 92 G C 0.476 175.366 174.900 -0.016 0.000 0.727 92 G CA 0.661 45.754 45.100 -0.012 0.000 1.019 92 G HN 1.619 nan 8.290 nan 0.000 0.367 93 V N -0.723 119.179 119.914 -0.021 0.000 2.953 93 V HA 0.861 4.981 4.120 -0.000 0.000 0.304 93 V C 0.895 176.970 176.094 -0.032 0.000 1.073 93 V CA -0.298 61.985 62.300 -0.029 0.000 1.064 93 V CB 1.201 33.002 31.823 -0.038 0.000 1.047 93 V HN 1.017 nan 8.190 nan 0.000 0.478 94 A N 3.256 126.054 122.820 -0.037 0.000 3.337 94 A HA 0.510 4.830 4.320 -0.000 0.000 0.173 94 A C 0.826 178.373 177.584 -0.061 0.000 1.986 94 A CA -0.477 51.535 52.037 -0.040 0.000 0.954 94 A CB -0.264 18.716 19.000 -0.033 0.000 1.899 94 A HN 1.048 nan 8.150 nan 0.000 0.732 95 R N -1.020 119.439 120.500 -0.070 0.000 2.820 95 R HA 0.017 4.357 4.340 -0.000 0.000 0.244 95 R C -0.551 175.663 176.300 -0.143 0.000 0.843 95 R CA 1.027 57.066 56.100 -0.101 0.000 1.065 95 R CB -0.680 29.550 30.300 -0.118 0.000 0.915 95 R HN 0.954 nan 8.270 nan 0.000 0.407 96 V N 2.408 122.243 119.914 -0.132 0.000 2.656 96 V HA 0.638 4.758 4.120 -0.000 0.000 0.307 96 V C -0.577 175.426 176.094 -0.152 0.000 1.051 96 V CA -0.864 61.343 62.300 -0.156 0.000 0.893 96 V CB 2.325 34.091 31.823 -0.095 0.000 0.999 96 V HN 0.383 nan 8.190 nan 0.000 0.426 97 V N 4.887 124.674 119.914 -0.211 0.000 2.334 97 V HA 0.839 4.959 4.120 -0.000 0.000 0.281 97 V C 0.674 176.769 176.094 0.002 0.000 1.016 97 V CA 0.131 62.365 62.300 -0.110 0.000 0.832 97 V CB 1.007 32.730 31.823 -0.167 0.000 0.999 97 V HN 1.354 nan 8.190 nan 0.000 0.439 98 A N 3.675 126.521 122.820 0.045 0.000 2.312 98 A HA 0.816 5.136 4.320 -0.000 0.000 0.328 98 A C 0.260 177.909 177.584 0.108 0.000 1.158 98 A CA -0.287 51.792 52.037 0.070 0.000 0.821 98 A CB 1.586 20.617 19.000 0.051 0.000 1.170 98 A HN 0.722 nan 8.150 nan 0.000 0.490 102 D N 0.021 120.434 120.400 0.021 0.000 5.791 102 D HA -0.088 4.552 4.640 -0.000 0.000 0.232 102 D C -1.997 174.325 176.300 0.036 0.000 1.696 102 D CA 0.489 54.512 54.000 0.037 0.000 1.436 102 D CB 0.329 41.134 40.800 0.008 0.000 0.597 102 D HN 0.234 nan 8.370 nan 0.000 0.322 103 P HA -0.120 nan 4.420 nan 0.000 0.202 103 P C 1.329 178.621 177.300 -0.013 0.000 1.027 103 P CA 0.697 63.803 63.100 0.009 0.000 0.791 103 P CB -0.068 31.609 31.700 -0.038 0.000 0.612 104 N N 0.243 118.917 118.700 -0.043 0.000 2.039 104 N HA -0.104 4.636 4.740 -0.000 0.000 0.193 104 N C -0.701 174.800 175.510 -0.015 0.000 1.044 104 N CA 1.752 54.779 53.050 -0.038 0.000 0.847 104 N CB -1.474 36.974 38.487 -0.065 0.000 1.030 104 N HN -0.023 nan 8.380 nan 0.000 0.422 105 P HA -0.219 nan 4.420 nan 0.000 0.222 105 P C 0.825 178.124 177.300 -0.002 0.000 1.157 105 P CA 1.627 64.728 63.100 0.001 0.000 0.905 105 P CB -0.109 31.596 31.700 0.008 0.000 0.792 106 Q N -3.479 116.319 119.800 -0.004 0.000 1.935 106 Q HA -0.335 4.005 4.340 -0.000 0.000 0.165 106 Q C 1.804 177.800 176.000 -0.006 0.000 2.746 106 Q CA 2.488 58.288 55.803 -0.004 0.000 0.661 106 Q CB -2.202 26.535 28.738 -0.003 0.000 0.658 106 Q HN 0.365 nan 8.270 nan 0.000 0.551 107 V N -0.031 119.880 119.914 -0.004 0.000 2.295 107 V HA 0.085 4.205 4.120 -0.000 0.000 0.246 107 V C 1.429 177.519 176.094 -0.007 0.000 1.049 107 V CA 2.814 65.111 62.300 -0.005 0.000 1.024 107 V CB -0.583 31.239 31.823 -0.002 0.000 0.648 107 V HN 0.405 nan 8.190 nan 0.000 0.447 108 A N 0.126 122.942 122.820 -0.007 0.000 2.690 108 A HA 0.634 4.954 4.320 -0.000 0.000 0.342 108 A C 0.798 178.373 177.584 -0.015 0.000 1.410 108 A CA 0.349 52.380 52.037 -0.011 0.000 0.958 108 A CB 0.023 19.019 19.000 -0.006 0.000 1.153 108 A HN 0.985 nan 8.150 nan 0.000 0.497 109 G N 1.344 110.129 108.800 -0.024 0.000 3.443 109 G HA2 0.217 4.177 3.960 -0.000 0.000 0.252 109 G HA3 0.217 4.177 3.960 -0.000 0.000 0.252 109 G C 0.732 175.594 174.900 -0.063 0.000 1.015 109 G CA -0.070 45.010 45.100 -0.034 0.000 0.891 109 G HN 0.610 nan 8.290 nan 0.000 0.510 110 R N 0.705 121.168 120.500 -0.062 0.000 2.698 110 R HA 0.232 4.572 4.340 -0.000 0.000 0.422 110 R C 1.065 177.324 176.300 -0.067 0.000 1.073 110 R CA 0.035 56.084 56.100 -0.085 0.000 1.054 110 R CB -0.392 29.859 30.300 -0.081 0.000 1.373 110 R HN 0.039 nan 8.270 nan 0.000 0.593 111 G N 1.231 109.997 108.800 -0.057 0.000 2.537 111 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 111 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 111 G C 1.187 176.052 174.900 -0.059 0.000 1.111 111 G CA 0.672 45.742 45.100 -0.050 0.000 0.748 111 G HN 0.408 nan 8.290 nan 0.000 0.564 112 L N -0.214 120.961 121.223 -0.080 0.000 2.127 112 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 112 L C 2.882 179.712 176.870 -0.066 0.000 1.089 112 L CA 2.388 57.176 54.840 -0.088 0.000 0.757 112 L CB -0.230 41.740 42.059 -0.149 0.000 0.899 112 L HN 0.399 nan 8.230 nan 0.000 0.434 113 Y N -1.339 118.925 120.300 -0.060 0.000 2.544 113 Y HA 0.025 4.575 4.550 -0.000 0.000 0.286 113 Y C 2.545 178.426 175.900 -0.032 0.000 1.141 113 Y CA 0.956 59.031 58.100 -0.041 0.000 1.299 113 Y CB -0.542 37.896 38.460 -0.037 0.000 1.030 113 Y HN 0.179 nan 8.280 nan 0.000 0.543 114 R N 0.720 121.200 120.500 -0.034 0.000 2.120 114 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 114 R C 1.907 178.192 176.300 -0.025 0.000 1.123 114 R CA 1.515 57.599 56.100 -0.027 0.000 0.975 114 R CB -0.606 29.678 30.300 -0.027 0.000 0.866 114 R HN 0.689 nan 8.270 nan 0.000 0.446 115 L N -0.028 121.178 121.223 -0.030 0.000 2.217 115 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 115 L C 2.471 179.326 176.870 -0.025 0.000 1.107 115 L CA 0.804 55.627 54.840 -0.028 0.000 0.783 115 L CB -0.384 41.654 42.059 -0.034 0.000 0.919 115 L HN 0.062 nan 8.230 nan 0.000 0.442 116 Q N 0.342 120.128 119.800 -0.024 0.000 2.167 116 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 116 Q C 2.219 178.210 176.000 -0.015 0.000 0.970 116 Q CA 1.369 57.161 55.803 -0.019 0.000 0.855 116 Q CB -0.010 28.718 28.738 -0.017 0.000 0.911 116 Q HN 0.321 nan 8.270 nan 0.000 0.438 117 Q N -0.823 118.967 119.800 -0.016 0.000 2.170 117 Q HA 0.003 4.343 4.340 -0.000 0.000 0.203 117 Q C 1.393 177.386 176.000 -0.012 0.000 0.976 117 Q CA 1.478 57.273 55.803 -0.013 0.000 0.858 117 Q CB -0.251 28.479 28.738 -0.013 0.000 0.907 117 Q HN 0.471 nan 8.270 nan 0.000 0.433 118 A N -1.206 121.606 122.820 -0.014 0.000 2.238 118 A HA 0.390 4.710 4.320 -0.000 0.000 0.208 118 A C 1.367 178.943 177.584 -0.013 0.000 1.177 118 A CA 0.718 52.747 52.037 -0.013 0.000 0.804 118 A CB -0.485 18.506 19.000 -0.015 0.000 0.823 118 A HN 0.426 nan 8.150 nan 0.000 0.482 119 G N -0.779 108.013 108.800 -0.013 0.000 2.143 119 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.249 119 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.249 119 G C 0.069 174.960 174.900 -0.016 0.000 0.981 119 G CA 0.215 45.308 45.100 -0.012 0.000 0.665 119 G HN 0.485 nan 8.290 nan 0.000 0.528 120 I N 1.440 121.998 120.570 -0.020 0.000 2.396 120 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 120 I C 0.506 176.607 176.117 -0.027 0.000 1.056 120 I CA -0.682 60.602 61.300 -0.026 0.000 1.365 120 I CB 0.836 38.817 38.000 -0.031 0.000 1.407 120 I HN 0.050 nan 8.210 nan 0.000 0.509 121 D N 6.890 127.272 120.400 -0.030 0.000 2.458 121 D HA 0.210 4.850 4.640 -0.000 0.000 0.243 121 D C -0.473 175.804 176.300 -0.038 0.000 1.146 121 D CA 0.160 54.142 54.000 -0.030 0.000 0.877 121 D CB 0.923 41.703 40.800 -0.033 0.000 1.176 121 D HN 0.294 nan 8.370 nan 0.000 0.461 122 V N 0.350 120.250 119.914 -0.024 0.000 3.141 122 V HA 0.953 5.073 4.120 -0.000 0.000 0.312 122 V C -0.802 175.299 176.094 0.011 0.000 1.157 122 V CA -0.515 61.775 62.300 -0.018 0.000 1.041 122 V CB 1.791 33.604 31.823 -0.016 0.000 1.071 122 V HN 0.786 nan 8.190 nan 0.000 0.441 123 S N 0.735 116.460 115.700 0.041 0.000 2.675 123 S HA 0.574 5.044 4.470 -0.000 0.000 0.297 123 S C -1.259 173.432 174.600 0.152 0.000 1.035 123 S CA -0.552 57.703 58.200 0.092 0.000 0.852 123 S CB 1.096 64.314 63.200 0.030 0.000 1.051 123 S HN 2.201 nan 8.310 nan 0.000 0.451 124 H N -0.603 118.464 119.070 -0.004 0.000 2.894 124 H HA 0.832 5.388 4.556 -0.000 0.000 0.368 124 H C 0.638 175.973 175.328 0.012 0.000 1.181 124 H CA -0.521 55.530 56.048 0.005 0.000 1.146 124 H CB 1.232 30.996 29.762 0.003 0.000 1.839 124 H HN 2.013 nan 8.280 nan 0.000 0.557 125 G N 0.220 108.995 108.800 -0.041 0.000 2.192 125 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.193 125 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.193 125 G C -0.035 174.848 174.900 -0.028 0.000 0.999 125 G CA 0.050 45.091 45.100 -0.098 0.000 0.659 125 G HN 0.644 nan 8.290 nan 0.000 0.503 130 E N 2.105 122.301 120.200 -0.006 0.000 2.110 130 E HA 0.146 4.496 4.350 -0.000 0.000 0.193 130 E C 2.090 178.678 176.600 -0.019 0.000 0.988 130 E CA 1.498 57.887 56.400 -0.018 0.000 0.804 130 E CB -0.233 29.451 29.700 -0.026 0.000 0.745 130 E HN 0.582 nan 8.360 nan 0.000 0.458 131 A N 0.454 123.270 122.820 -0.006 0.000 1.968 131 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 131 A C 2.012 179.602 177.584 0.010 0.000 1.169 131 A CA 1.355 53.392 52.037 -0.000 0.000 0.638 131 A CB -0.282 18.728 19.000 0.016 0.000 0.812 131 A HN 0.124 nan 8.150 nan 0.000 0.446 132 E N 0.024 120.234 120.200 0.017 0.000 2.031 132 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 132 E C 2.168 178.770 176.600 0.003 0.000 0.994 132 E CA 1.658 58.073 56.400 0.024 0.000 0.800 132 E CB -0.279 29.438 29.700 0.028 0.000 0.752 132 E HN 0.674 nan 8.360 nan 0.000 0.447 133 Q N -0.505 119.288 119.800 -0.011 0.000 2.197 133 Q HA -0.196 4.144 4.340 -0.000 0.000 0.207 133 Q C 2.170 178.134 176.000 -0.061 0.000 0.984 133 Q CA 1.286 57.068 55.803 -0.034 0.000 0.869 133 Q CB -0.192 28.527 28.738 -0.031 0.000 0.906 133 Q HN 0.271 nan 8.270 nan 0.000 0.426 134 L N 0.300 121.491 121.223 -0.053 0.000 2.275 134 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 134 L C 0.414 177.240 176.870 -0.073 0.000 1.119 134 L CA 1.457 56.252 54.840 -0.076 0.000 0.790 134 L CB 0.264 42.282 42.059 -0.069 0.000 0.919 134 L HN 0.072 nan 8.230 nan 0.000 0.443 135 N N -0.861 117.823 118.700 -0.026 0.000 2.536 135 N HA 0.084 4.824 4.740 -0.000 0.000 0.286 135 N C 0.702 176.243 175.510 0.052 0.000 1.577 135 N CA -0.042 53.029 53.050 0.034 0.000 0.883 135 N CB 0.491 39.047 38.487 0.115 0.000 1.390 135 N HN 0.258 nan 8.380 nan 0.000 0.491 136 K N 0.341 120.692 120.400 -0.081 0.000 2.071 136 K HA -0.193 4.127 4.320 -0.000 0.000 0.217 136 K C 1.818 178.339 176.600 -0.132 0.000 1.054 136 K CA 2.058 58.224 56.287 -0.201 0.000 0.937 136 K CB -0.115 32.043 32.500 -0.570 0.000 0.719 136 K HN 0.242 nan 8.250 nan 0.000 0.454 137 G N 0.731 109.468 108.800 -0.105 0.000 2.414 137 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 137 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 137 G C 1.359 176.398 174.900 0.232 0.000 1.188 137 G CA 0.574 45.764 45.100 0.150 0.000 0.783 137 G HN 0.300 nan 8.290 nan 0.000 0.537 138 F N 1.555 121.575 119.950 0.116 0.000 2.095 138 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 138 F C 2.417 178.272 175.800 0.092 0.000 1.104 138 F CA 1.481 59.550 58.000 0.116 0.000 1.232 138 F CB -0.302 38.746 39.000 0.080 0.000 0.987 138 F HN 0.048 nan 8.300 nan 0.000 0.475 139 L N 0.224 121.464 121.223 0.027 0.000 2.131 139 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 139 L C 2.545 179.378 176.870 -0.060 0.000 1.092 139 L CA 1.771 56.563 54.840 -0.080 0.000 0.759 139 L CB -0.817 41.286 42.059 0.074 0.000 0.903 139 L HN 0.178 nan 8.230 nan 0.000 0.435 140 K N 0.583 121.013 120.400 0.049 0.000 2.057 140 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 140 K C 1.535 178.171 176.600 0.060 0.000 1.050 140 K CA 0.537 56.888 56.287 0.106 0.000 0.935 140 K CB 0.101 32.754 32.500 0.255 0.000 0.715 140 K HN 0.078 nan 8.250 nan 0.000 0.439 144 T N -1.614 112.973 114.554 0.056 0.000 2.849 144 T HA 0.436 4.786 4.350 -0.000 0.000 0.276 144 T C 1.217 175.984 174.700 0.113 0.000 0.971 144 T CA 0.074 62.250 62.100 0.127 0.000 0.949 144 T CB 1.731 70.718 68.868 0.199 0.000 1.093 144 T HN 0.289 nan 8.240 nan 0.000 0.545 145 G N -0.740 108.149 108.800 0.147 0.000 3.141 145 G HA2 0.313 4.273 3.960 -0.000 0.000 0.218 145 G HA3 0.313 4.273 3.960 -0.000 0.000 0.218 145 G C -0.312 174.486 174.900 -0.170 0.000 1.170 145 G CA -0.423 44.640 45.100 -0.062 0.000 0.769 145 G HN 0.539 nan 8.290 nan 0.000 0.546 146 F N 0.706 120.658 119.950 0.003 0.000 2.436 146 F HA 0.432 4.959 4.527 0.000 0.000 0.340 146 F C -1.996 173.828 175.800 0.041 0.000 1.113 146 F CA -2.767 55.240 58.000 0.013 0.000 1.022 146 F CB 2.022 41.020 39.000 -0.002 0.000 1.128 146 F HN -0.173 nan 8.300 nan 0.000 0.466 147 P HA -0.110 nan 4.420 nan 0.000 0.269 147 P C -1.055 176.387 177.300 0.237 0.000 1.211 147 P CA 0.105 63.318 63.100 0.189 0.000 0.781 147 P CB 0.335 32.110 31.700 0.125 0.000 0.877 148 Y N 2.011 122.386 120.300 0.125 0.000 2.316 148 Y HA 0.411 4.961 4.550 -0.000 0.000 0.331 148 Y C -0.034 175.927 175.900 0.101 0.000 1.083 148 Y CA 0.054 58.223 58.100 0.115 0.000 1.206 148 Y CB 0.272 38.809 38.460 0.127 0.000 1.195 148 Y HN 0.151 nan 8.280 nan 0.000 0.497 149 I N 6.538 127.011 120.570 -0.163 0.000 2.418 149 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 149 I C -0.943 175.107 176.117 -0.113 0.000 1.008 149 I CA -0.695 60.567 61.300 -0.064 0.000 1.104 149 I CB 1.648 39.605 38.000 -0.072 0.000 1.264 149 I HN 0.503 nan 8.210 nan 0.000 0.438 150 Q N 5.549 125.347 119.800 -0.002 0.000 2.340 150 Q HA 0.439 4.779 4.340 -0.000 0.000 0.259 150 Q C -1.088 174.689 176.000 -0.371 0.000 0.964 150 Q CA -0.909 54.835 55.803 -0.098 0.000 0.900 150 Q CB 2.732 31.557 28.738 0.145 0.000 1.228 150 Q HN 0.393 nan 8.270 nan 0.000 0.449 151 L N 4.074 125.063 121.223 -0.390 0.000 2.257 151 L HA 0.333 4.673 4.340 -0.000 0.000 0.290 151 L C -0.646 175.918 176.870 -0.510 0.000 1.044 151 L CA -0.369 54.212 54.840 -0.431 0.000 0.810 151 L CB 0.752 42.628 42.059 -0.306 0.000 1.193 151 L HN 0.365 nan 8.230 nan 0.000 0.425 152 K N 4.724 124.749 120.400 -0.625 0.000 2.143 152 K HA 0.667 4.987 4.320 -0.000 0.000 0.272 152 K C -1.598 174.892 176.600 -0.182 0.000 1.001 152 K CA -0.208 55.834 56.287 -0.408 0.000 0.915 152 K CB 1.116 33.361 32.500 -0.425 0.000 1.047 152 K HN 0.524 nan 8.250 nan 0.000 0.458 153 L N 2.747 123.937 121.223 -0.054 0.000 2.431 153 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 153 L C -0.582 176.339 176.870 0.085 0.000 0.978 153 L CA -0.135 54.700 54.840 -0.009 0.000 0.822 153 L CB 2.203 44.226 42.059 -0.059 0.000 1.310 153 L HN 0.886 nan 8.230 nan 0.000 0.409 154 G N 2.681 111.539 108.800 0.096 0.000 2.522 154 G HA2 0.724 4.684 3.960 -0.000 0.000 0.318 154 G HA3 0.724 4.684 3.960 -0.000 0.000 0.318 154 G C -0.984 174.024 174.900 0.181 0.000 1.192 154 G CA 0.047 45.198 45.100 0.085 0.000 0.988 154 G HN 0.829 nan 8.290 nan 0.000 0.480 155 A N 2.228 125.127 122.820 0.132 0.000 2.384 155 A HA 0.914 5.234 4.320 -0.000 0.000 0.312 155 A C 0.548 178.290 177.584 0.264 0.000 1.113 155 A CA -0.210 51.962 52.037 0.225 0.000 0.779 155 A CB 1.476 20.550 19.000 0.124 0.000 1.307 155 A HN 1.378 nan 8.150 nan 0.000 0.436 156 S N 0.034 115.971 115.700 0.395 0.000 2.666 156 S HA 0.497 4.967 4.470 -0.000 0.000 0.279 156 S C 1.066 175.767 174.600 0.167 0.000 1.149 156 S CA -0.450 57.960 58.200 0.349 0.000 1.020 156 S CB -0.022 63.405 63.200 0.378 0.000 1.127 156 S HN 0.574 nan 8.310 nan 0.000 0.537 157 L N 0.724 122.026 121.223 0.131 0.000 2.046 157 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 157 L C 0.972 177.884 176.870 0.069 0.000 1.077 157 L CA 1.604 56.492 54.840 0.081 0.000 0.747 157 L CB -0.750 41.349 42.059 0.066 0.000 0.896 157 L HN 0.770 nan 8.230 nan 0.000 0.432 158 D N 0.174 120.617 120.400 0.072 0.000 3.038 158 D HA 0.259 4.899 4.640 -0.000 0.000 0.243 158 D C 1.029 177.363 176.300 0.058 0.000 1.245 158 D CA 0.458 54.490 54.000 0.054 0.000 0.871 158 D CB -0.612 40.214 40.800 0.043 0.000 1.089 158 D HN 0.290 nan 8.370 nan 0.000 0.464 159 G N 1.202 110.043 108.800 0.067 0.000 2.581 159 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.291 159 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.291 159 G C -0.068 174.889 174.900 0.094 0.000 1.277 159 G CA 0.170 45.313 45.100 0.071 0.000 0.959 159 G HN 0.734 nan 8.290 nan 0.000 0.554 160 R N -2.251 118.296 120.500 0.077 0.000 0.993 160 R HA 0.080 4.420 4.340 -0.000 0.000 0.431 160 R C -0.213 176.154 176.300 0.111 0.000 1.365 160 R CA 0.968 57.106 56.100 0.064 0.000 1.251 160 R CB -1.317 29.002 30.300 0.032 0.000 3.538 160 R HN 1.483 nan 8.270 nan 0.000 0.512 161 T N 0.297 114.874 114.554 0.039 0.000 2.883 161 T HA 0.760 5.110 4.350 -0.000 0.000 0.296 161 T C -0.402 174.156 174.700 -0.236 0.000 1.117 161 T CA 0.622 62.747 62.100 0.041 0.000 1.006 161 T CB 1.565 70.508 68.868 0.126 0.000 1.191 161 T HN 1.459 nan 8.240 nan 0.000 0.508 165 S N 0.845 116.529 115.700 -0.027 0.000 2.365 165 S HA 0.058 4.528 4.470 -0.000 0.000 0.225 165 S C 1.421 176.019 174.600 -0.003 0.000 1.039 165 S CA 1.404 59.597 58.200 -0.012 0.000 1.033 165 S CB -1.174 62.023 63.200 -0.005 0.000 0.887 165 S HN 2.475 nan 8.310 nan 0.000 0.447 166 G N 1.520 110.318 108.800 -0.002 0.000 2.134 166 G HA2 0.008 3.968 3.960 -0.000 0.000 0.253 166 G HA3 0.008 3.968 3.960 -0.000 0.000 0.253 166 G C 0.181 175.090 174.900 0.015 0.000 0.960 166 G CA -0.007 45.099 45.100 0.009 0.000 0.922 166 G HN 0.482 nan 8.290 nan 0.000 0.394 167 E N 0.883 121.098 120.200 0.024 0.000 2.495 167 E HA -0.014 4.336 4.350 -0.000 0.000 0.204 167 E C 1.728 178.352 176.600 0.040 0.000 1.163 167 E CA 0.479 56.897 56.400 0.030 0.000 0.922 167 E CB -0.157 29.561 29.700 0.031 0.000 0.918 167 E HN 0.573 nan 8.360 nan 0.000 0.537 168 S N 0.587 116.312 115.700 0.041 0.000 2.549 168 S HA -0.021 4.449 4.470 -0.000 0.000 0.283 168 S C 0.140 174.786 174.600 0.076 0.000 1.320 168 S CA -0.832 57.402 58.200 0.056 0.000 1.058 168 S CB 0.683 63.912 63.200 0.049 0.000 0.882 168 S HN 0.268 nan 8.310 nan 0.000 0.498 169 Q N 3.162 123.020 119.800 0.097 0.000 2.261 169 Q HA 0.308 4.648 4.340 -0.000 0.000 0.252 169 Q C -0.964 175.169 176.000 0.221 0.000 0.915 169 Q CA -0.849 55.034 55.803 0.134 0.000 0.915 169 Q CB 0.588 29.386 28.738 0.100 0.000 1.204 169 Q HN 0.800 nan 8.270 nan 0.000 0.421 170 W N 4.967 126.277 121.300 0.015 0.000 2.316 170 W HA 0.248 4.908 4.660 -0.000 0.000 0.311 170 W C -0.154 176.371 176.519 0.009 0.000 1.217 170 W CA -1.305 56.050 57.345 0.015 0.000 1.199 170 W CB 0.761 30.233 29.460 0.019 0.000 1.202 170 W HN 0.761 nan 8.180 nan 0.000 0.528 171 I N 5.211 125.812 120.570 0.053 0.000 3.860 171 I HA -0.129 4.041 4.170 -0.000 0.000 0.319 171 I C 2.070 177.942 176.117 -0.408 0.000 1.279 171 I CA 1.540 62.750 61.300 -0.150 0.000 1.220 171 I CB -1.758 36.218 38.000 -0.041 0.000 1.027 171 I HN 0.731 nan 8.210 nan 0.000 0.428 172 T N -1.099 112.934 114.554 -0.867 0.000 12.001 172 T HA -0.275 4.075 4.350 -0.000 0.000 0.418 172 T C 0.572 175.043 174.700 -0.381 0.000 1.451 172 T CA 1.578 63.098 62.100 -0.967 0.000 2.406 172 T CB -1.824 66.513 68.868 -0.884 0.000 2.860 172 T HN 0.648 nan 8.240 nan 0.000 0.883 173 S N 0.157 115.705 115.700 -0.253 0.000 2.587 173 S HA 0.709 5.179 4.470 -0.000 0.000 0.269 173 S C -3.027 171.510 174.600 -0.105 0.000 1.154 173 S CA -0.548 57.575 58.200 -0.128 0.000 0.824 173 S CB 1.811 64.953 63.200 -0.095 0.000 1.118 173 S HN 0.145 nan 8.310 nan 0.000 0.462 174 P HA 0.030 nan 4.420 nan 0.000 0.219 174 P C 1.181 178.443 177.300 -0.064 0.000 1.150 174 P CA 1.157 64.225 63.100 -0.054 0.000 0.814 174 P CB 0.035 31.717 31.700 -0.030 0.000 0.787 175 Q N -0.370 119.398 119.800 -0.053 0.000 2.079 175 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 175 Q C 2.284 178.246 176.000 -0.063 0.000 0.974 175 Q CA 1.834 57.614 55.803 -0.038 0.000 0.840 175 Q CB -1.264 27.470 28.738 -0.006 0.000 0.898 175 Q HN 0.151 nan 8.270 nan 0.000 0.430 176 A N 0.771 123.517 122.820 -0.122 0.000 1.930 176 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 176 A C 2.041 179.418 177.584 -0.345 0.000 1.175 176 A CA 1.536 53.391 52.037 -0.305 0.000 0.627 176 A CB -0.505 18.231 19.000 -0.441 0.000 0.815 176 A HN 0.275 nan 8.150 nan 0.000 0.443 177 R N -0.413 119.956 120.500 -0.218 0.000 2.080 177 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 177 R C 2.387 178.615 176.300 -0.120 0.000 1.137 177 R CA 1.813 57.822 56.100 -0.152 0.000 0.943 177 R CB -0.300 29.943 30.300 -0.096 0.000 0.846 177 R HN 0.506 nan 8.270 nan 0.000 0.431 178 R N 0.010 120.452 120.500 -0.097 0.000 2.081 178 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 178 R C 2.037 178.294 176.300 -0.073 0.000 1.131 178 R CA 1.986 58.037 56.100 -0.081 0.000 0.960 178 R CB -0.394 29.866 30.300 -0.066 0.000 0.856 178 R HN 0.379 nan 8.270 nan 0.000 0.436 179 D N -0.393 119.977 120.400 -0.049 0.000 2.117 179 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 179 D C 1.697 177.991 176.300 -0.010 0.000 0.987 179 D CA 1.002 55.012 54.000 0.018 0.000 0.829 179 D CB 0.237 41.123 40.800 0.143 0.000 0.961 179 D HN -0.054 nan 8.370 nan 0.000 0.460 180 V N 0.602 120.467 119.914 -0.081 0.000 2.407 180 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 180 V C 2.404 178.341 176.094 -0.262 0.000 1.055 180 V CA 1.278 63.501 62.300 -0.129 0.000 1.049 180 V CB -0.516 31.291 31.823 -0.026 0.000 0.662 180 V HN 0.310 nan 8.190 nan 0.000 0.455 181 Q N -0.568 119.133 119.800 -0.166 0.000 2.112 181 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 181 Q C 2.282 178.195 176.000 -0.145 0.000 0.987 181 Q CA 1.801 57.513 55.803 -0.152 0.000 0.858 181 Q CB -0.624 28.044 28.738 -0.116 0.000 0.905 181 Q HN 0.576 nan 8.270 nan 0.000 0.420 182 L N 0.127 121.282 121.223 -0.113 0.000 2.093 182 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 182 L C 1.946 178.798 176.870 -0.030 0.000 1.085 182 L CA 1.318 56.144 54.840 -0.024 0.000 0.755 182 L CB -0.478 41.583 42.059 0.004 0.000 0.904 182 L HN 0.118 nan 8.230 nan 0.000 0.435 183 L N -0.519 120.560 121.223 -0.239 0.000 2.109 183 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 183 L C 2.710 179.217 176.870 -0.605 0.000 1.086 183 L CA 1.349 55.930 54.840 -0.433 0.000 0.760 183 L CB -1.274 40.334 42.059 -0.753 0.000 0.910 183 L HN 0.322 nan 8.230 nan 0.000 0.437 184 R N -0.383 119.681 120.500 -0.727 0.000 2.083 184 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 184 R C 2.136 178.366 176.300 -0.117 0.000 1.137 184 R CA 1.540 57.335 56.100 -0.509 0.000 0.951 184 R CB -0.399 29.687 30.300 -0.357 0.000 0.851 184 R HN 0.336 nan 8.270 nan 0.000 0.434 185 A N 1.543 124.375 122.820 0.020 0.000 2.070 185 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 185 A C 1.922 179.752 177.584 0.409 0.000 1.159 185 A CA 1.372 53.570 52.037 0.268 0.000 0.656 185 A CB -0.285 18.907 19.000 0.319 0.000 0.800 185 A HN 0.539 nan 8.150 nan 0.000 0.453 186 Q N -0.899 119.043 119.800 0.236 0.000 2.356 186 Q HA 0.220 4.560 4.340 -0.000 0.000 0.205 186 Q C 0.005 176.124 176.000 0.198 0.000 0.901 186 Q CA 0.175 56.037 55.803 0.098 0.000 0.938 186 Q CB -0.000 28.626 28.738 -0.186 0.000 1.081 186 Q HN 0.367 nan 8.270 nan 0.000 0.517 187 S N 1.392 117.166 115.700 0.123 0.000 2.564 187 S HA 0.016 4.486 4.470 -0.000 0.000 0.278 187 S C 0.473 174.998 174.600 -0.125 0.000 1.333 187 S CA -0.509 57.739 58.200 0.080 0.000 1.048 187 S CB 0.823 64.107 63.200 0.139 0.000 0.900 187 S HN 0.319 nan 8.310 nan 0.000 0.505 188 H N 1.819 120.520 119.070 -0.615 0.000 2.321 188 H HA 0.119 4.675 4.556 -0.000 0.000 0.300 188 H C 0.693 175.849 175.328 -0.287 0.000 1.087 188 H CA 1.587 57.195 56.048 -0.732 0.000 1.319 188 H CB -0.106 29.272 29.762 -0.640 0.000 1.379 188 H HN 0.701 nan 8.280 nan 0.000 0.501 189 A N -0.297 122.507 122.820 -0.026 0.000 2.527 189 A HA 0.617 4.937 4.320 -0.000 0.000 0.293 189 A C -0.966 176.633 177.584 0.025 0.000 1.117 189 A CA -0.650 51.336 52.037 -0.084 0.000 0.723 189 A CB 1.457 20.321 19.000 -0.227 0.000 1.313 189 A HN 0.163 nan 8.150 nan 0.000 0.411 190 I N 0.906 121.480 120.570 0.007 0.000 2.433 190 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 190 I C -0.835 175.291 176.117 0.015 0.000 1.001 190 I CA -0.581 60.780 61.300 0.102 0.000 1.119 190 I CB 1.778 39.855 38.000 0.128 0.000 1.289 190 I HN 0.593 nan 8.210 nan 0.000 0.438 191 L N 5.948 127.186 121.223 0.025 0.000 2.334 191 L HA 0.783 5.123 4.340 -0.000 0.000 0.276 191 L C -0.298 176.561 176.870 -0.018 0.000 1.014 191 L CA 0.357 55.184 54.840 -0.021 0.000 0.815 191 L CB 1.995 44.039 42.059 -0.024 0.000 1.268 191 L HN 0.695 nan 8.230 nan 0.000 0.428 192 T N 1.731 116.267 114.554 -0.029 0.000 2.816 192 T HA 0.481 4.831 4.350 -0.000 0.000 0.299 192 T C -1.224 173.467 174.700 -0.013 0.000 1.230 192 T CA -0.308 61.782 62.100 -0.017 0.000 1.007 192 T CB 1.527 70.393 68.868 -0.003 0.000 1.289 192 T HN 0.783 nan 8.240 nan 0.000 0.508 193 S N 0.599 116.301 115.700 0.003 0.000 2.585 193 S HA 0.396 4.866 4.470 -0.000 0.000 0.277 193 S C 1.780 176.394 174.600 0.023 0.000 1.241 193 S CA 0.280 58.490 58.200 0.017 0.000 1.041 193 S CB 0.842 64.056 63.200 0.023 0.000 0.987 193 S HN 0.987 nan 8.310 nan 0.000 0.512 194 S N 3.957 119.680 115.700 0.038 0.000 2.400 194 S HA -0.127 4.343 4.470 -0.000 0.000 0.232 194 S C 2.051 176.667 174.600 0.026 0.000 1.025 194 S CA 1.092 59.319 58.200 0.045 0.000 0.993 194 S CB -1.079 62.162 63.200 0.069 0.000 0.808 194 S HN 1.022 nan 8.310 nan 0.000 0.478 195 A N 1.892 124.731 122.820 0.032 0.000 1.908 195 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 195 A C 2.449 180.056 177.584 0.038 0.000 1.181 195 A CA 2.198 54.256 52.037 0.034 0.000 0.627 195 A CB -1.690 17.330 19.000 0.034 0.000 0.818 195 A HN 0.582 nan 8.150 nan 0.000 0.445 196 T N -0.453 114.122 114.554 0.035 0.000 2.777 196 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 196 T C 1.879 176.609 174.700 0.050 0.000 1.040 196 T CA 1.454 63.580 62.100 0.043 0.000 1.141 196 T CB -0.394 68.497 68.868 0.039 0.000 0.868 196 T HN 0.169 nan 8.240 nan 0.000 0.444 197 V N 1.728 121.659 119.914 0.028 0.000 2.343 197 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 197 V C 2.496 178.604 176.094 0.022 0.000 1.051 197 V CA 1.457 63.763 62.300 0.010 0.000 1.036 197 V CB -0.703 31.087 31.823 -0.055 0.000 0.654 197 V HN 0.448 nan 8.190 nan 0.000 0.451 198 L N -0.017 121.212 121.223 0.010 0.000 2.093 198 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 198 L C 2.607 179.565 176.870 0.146 0.000 1.085 198 L CA 1.632 56.543 54.840 0.118 0.000 0.755 198 L CB -0.726 41.380 42.059 0.079 0.000 0.904 198 L HN 0.382 nan 8.230 nan 0.000 0.435 199 A N -0.995 121.882 122.820 0.096 0.000 2.021 199 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 199 A C 1.580 179.216 177.584 0.087 0.000 1.163 199 A CA 1.244 53.330 52.037 0.081 0.000 0.676 199 A CB -0.056 18.979 19.000 0.059 0.000 0.818 199 A HN 0.339 nan 8.150 nan 0.000 0.453 200 D N -1.681 118.779 120.400 0.100 0.000 2.473 200 D HA 0.072 4.712 4.640 -0.000 0.000 0.230 200 D C -0.300 176.070 176.300 0.116 0.000 1.097 200 D CA 0.527 54.585 54.000 0.096 0.000 0.861 200 D CB 0.022 40.874 40.800 0.086 0.000 1.114 200 D HN 0.232 nan 8.370 nan 0.000 0.500 201 D N 1.400 121.902 120.400 0.169 0.000 2.735 201 D HA -0.117 4.523 4.640 -0.000 0.000 0.235 201 D C -2.454 173.937 176.300 0.153 0.000 1.175 201 D CA 0.260 54.398 54.000 0.229 0.000 0.683 201 D CB -0.131 40.781 40.800 0.188 0.000 1.008 201 D HN 0.172 nan 8.370 nan 0.000 0.416 202 P HA 0.438 nan 4.420 nan 0.000 0.283 202 P C 0.229 177.584 177.300 0.092 0.000 1.278 202 P CA -0.236 62.921 63.100 0.095 0.000 0.834 202 P CB 1.357 33.106 31.700 0.081 0.000 1.150 203 A N 1.159 124.023 122.820 0.072 0.000 1.943 203 A HA 0.121 4.441 4.320 -0.000 0.000 0.213 203 A C 1.274 178.890 177.584 0.054 0.000 1.181 203 A CA 0.356 52.433 52.037 0.065 0.000 0.653 203 A CB -1.188 17.843 19.000 0.052 0.000 0.833 203 A HN 0.594 nan 8.150 nan 0.000 0.451 204 L N 0.840 122.093 121.223 0.051 0.000 3.739 204 L HA -0.203 4.137 4.340 -0.000 0.000 0.442 204 L C 0.295 177.185 176.870 0.033 0.000 1.241 204 L CA 0.367 55.236 54.840 0.048 0.000 0.819 204 L CB -2.674 39.412 42.059 0.045 0.000 1.679 204 L HN 0.664 nan 8.230 nan 0.000 0.889 205 T N -3.978 110.593 114.554 0.028 0.000 2.949 205 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 205 T C 0.152 174.857 174.700 0.008 0.000 1.034 205 T CA -0.902 61.210 62.100 0.020 0.000 1.018 205 T CB 2.620 71.502 68.868 0.023 0.000 1.135 205 T HN -0.043 nan 8.240 nan 0.000 0.532 206 V N 1.787 121.706 119.914 0.008 0.000 2.465 206 V HA 0.413 4.533 4.120 -0.000 0.000 0.279 206 V C 0.459 176.549 176.094 -0.007 0.000 1.045 206 V CA -0.718 61.577 62.300 -0.008 0.000 0.938 206 V CB 0.834 32.664 31.823 0.011 0.000 0.986 206 V HN 0.717 nan 8.190 nan 0.000 0.467 207 R N 3.001 123.490 120.500 -0.019 0.000 2.265 207 R HA 0.132 4.472 4.340 -0.000 0.000 0.328 207 R C 0.303 176.604 176.300 0.001 0.000 0.969 207 R CA -0.527 55.575 56.100 0.004 0.000 0.832 207 R CB 1.369 31.667 30.300 -0.003 0.000 1.139 207 R HN 0.917 nan 8.270 nan 0.000 0.457 208 W N 3.303 124.504 121.300 -0.165 0.000 2.318 208 W HA -0.272 4.388 4.660 0.000 0.000 0.313 208 W C 2.127 178.556 176.519 -0.150 0.000 1.221 208 W CA 2.498 59.715 57.345 -0.212 0.000 1.266 208 W CB 0.018 29.334 29.460 -0.240 0.000 1.150 208 W HN 0.628 nan 8.180 nan 0.000 0.496 209 S N -0.465 115.278 115.700 0.071 0.000 2.440 209 S HA -0.239 4.231 4.470 -0.000 0.000 0.238 209 S C 1.397 175.903 174.600 -0.156 0.000 1.010 209 S CA 1.667 59.841 58.200 -0.044 0.000 0.972 209 S CB -0.571 62.657 63.200 0.047 0.000 0.774 209 S HN 0.539 nan 8.310 nan 0.000 0.501 210 E N 0.351 120.459 120.200 -0.153 0.000 2.489 210 E HA 0.268 4.618 4.350 -0.000 0.000 0.193 210 E C -0.040 176.437 176.600 -0.205 0.000 1.057 210 E CA -0.159 56.153 56.400 -0.147 0.000 0.866 210 E CB 0.057 29.697 29.700 -0.099 0.000 0.916 210 E HN 0.591 nan 8.360 nan 0.000 0.500 211 L N 1.413 122.438 121.223 -0.331 0.000 2.421 211 L HA 0.208 4.548 4.340 -0.000 0.000 0.263 211 L C 0.463 177.108 176.870 -0.375 0.000 1.122 211 L CA -0.707 53.908 54.840 -0.376 0.000 0.804 211 L CB 0.564 42.291 42.059 -0.553 0.000 1.150 211 L HN 0.046 nan 8.230 nan 0.000 0.457 212 D N -0.887 119.350 120.400 -0.272 0.000 2.539 212 D HA 0.014 4.654 4.640 -0.000 0.000 0.280 212 D C 1.009 177.174 176.300 -0.225 0.000 1.208 212 D CA -0.596 53.275 54.000 -0.216 0.000 1.088 212 D CB 0.244 40.969 40.800 -0.125 0.000 1.149 212 D HN 0.638 nan 8.370 nan 0.000 0.596 213 E N -0.114 120.001 120.200 -0.143 0.000 2.541 213 E HA -0.455 3.895 4.350 -0.000 0.000 0.244 213 E C 1.540 178.099 176.600 -0.069 0.000 1.185 213 E CA 2.092 58.438 56.400 -0.090 0.000 0.948 213 E CB -0.312 29.357 29.700 -0.052 0.000 0.784 213 E HN 0.686 nan 8.360 nan 0.000 0.447 214 Q N -0.242 119.509 119.800 -0.081 0.000 2.500 214 Q HA -0.062 4.278 4.340 -0.000 0.000 0.213 214 Q C 1.800 177.742 176.000 -0.095 0.000 0.974 214 Q CA 1.456 57.234 55.803 -0.043 0.000 0.918 214 Q CB -0.920 27.819 28.738 0.002 0.000 0.980 214 Q HN 0.156 nan 8.270 nan 0.000 0.505 215 T N 1.450 115.868 114.554 -0.226 0.000 2.684 215 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 215 T C 2.218 176.984 174.700 0.109 0.000 1.036 215 T CA 2.829 64.774 62.100 -0.258 0.000 1.148 215 T CB -0.203 68.284 68.868 -0.634 0.000 0.863 215 T HN 0.725 nan 8.240 nan 0.000 0.436 216 Q N 0.775 120.604 119.800 0.050 0.000 1.990 216 Q HA 0.370 4.710 4.340 -0.000 0.000 0.200 216 Q C 1.889 177.950 176.000 0.103 0.000 0.980 216 Q CA 1.483 57.339 55.803 0.090 0.000 0.832 216 Q CB -1.266 27.498 28.738 0.044 0.000 0.897 216 Q HN 0.759 nan 8.270 nan 0.000 0.427 217 A N -0.001 122.866 122.820 0.078 0.000 2.250 217 A HA 0.436 4.756 4.320 -0.000 0.000 0.284 217 A C 1.011 178.679 177.584 0.140 0.000 1.269 217 A CA 0.164 52.251 52.037 0.083 0.000 0.834 217 A CB -0.604 18.429 19.000 0.056 0.000 1.146 217 A HN 1.033 nan 8.150 nan 0.000 0.509 218 L N -3.035 118.276 121.223 0.147 0.000 2.424 218 L HA 0.040 4.380 4.340 -0.000 0.000 0.274 218 L C 0.272 177.332 176.870 0.316 0.000 1.284 218 L CA 1.084 56.052 54.840 0.213 0.000 0.819 218 L CB -0.566 41.622 42.059 0.215 0.000 1.081 218 L HN 0.774 nan 8.230 nan 0.000 0.577 219 Y N -0.555 119.834 120.300 0.148 0.000 3.165 219 Y HA -0.114 4.436 4.550 -0.000 0.000 0.187 219 Y C -2.173 173.932 175.900 0.342 0.000 1.678 219 Y CA -0.246 57.959 58.100 0.174 0.000 1.249 219 Y CB -2.168 36.291 38.460 -0.002 0.000 1.499 219 Y HN 0.509 nan 8.280 nan 0.000 0.461 220 P HA 0.076 nan 4.420 nan 0.000 0.275 220 P C 0.880 177.880 177.300 -0.500 0.000 1.227 220 P CA 0.274 63.364 63.100 -0.018 0.000 0.781 220 P CB 1.269 32.943 31.700 -0.043 0.000 0.906 221 Q N 3.688 122.616 119.800 -1.453 0.000 2.160 221 Q HA -0.331 4.009 4.340 -0.000 0.000 0.219 221 Q C 1.941 177.516 176.000 -0.708 0.000 1.051 221 Q CA 3.394 58.249 55.803 -1.580 0.000 0.929 221 Q CB -0.898 27.074 28.738 -1.277 0.000 1.059 221 Q HN 0.551 nan 8.270 nan 0.000 0.428 222 Q N -1.210 118.328 119.800 -0.437 0.000 2.224 222 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 222 Q C 1.003 176.911 176.000 -0.153 0.000 0.970 222 Q CA 1.525 57.183 55.803 -0.242 0.000 0.865 222 Q CB -0.368 28.270 28.738 -0.167 0.000 0.922 222 Q HN 0.475 nan 8.270 nan 0.000 0.445 223 N N 0.786 119.413 118.700 -0.122 0.000 2.461 223 N HA 0.100 4.839 4.740 -0.000 0.000 0.188 223 N C 0.308 175.866 175.510 0.080 0.000 1.134 223 N CA 0.015 53.084 53.050 0.030 0.000 0.878 223 N CB 0.070 38.647 38.487 0.149 0.000 0.972 223 N HN 0.280 nan 8.380 nan 0.000 0.456 224 L N 1.883 123.013 121.223 -0.155 0.000 2.628 224 L HA -0.037 4.303 4.340 -0.000 0.000 0.274 224 L C 0.721 177.611 176.870 0.033 0.000 1.209 224 L CA 0.350 55.036 54.840 -0.257 0.000 0.930 224 L CB 0.379 42.260 42.059 -0.297 0.000 1.183 224 L HN 0.039 nan 8.230 nan 0.000 0.492 225 R N 5.010 125.656 120.500 0.243 0.000 2.343 225 R HA 0.227 4.567 4.340 -0.000 0.000 0.320 225 R C -0.940 175.470 176.300 0.183 0.000 0.956 225 R CA -0.844 55.392 56.100 0.227 0.000 0.836 225 R CB 1.140 31.610 30.300 0.283 0.000 1.151 225 R HN 0.565 nan 8.270 nan 0.000 0.450 226 Q N 4.754 124.617 119.800 0.104 0.000 2.296 226 Q HA 0.255 4.594 4.340 -0.000 0.000 0.263 226 Q C -2.161 173.878 176.000 0.064 0.000 1.026 226 Q CA -2.106 53.741 55.803 0.073 0.000 0.912 226 Q CB 1.171 29.935 28.738 0.044 0.000 1.198 226 Q HN 0.493 nan 8.270 nan 0.000 0.407 227 P HA 0.047 nan 4.420 nan 0.000 0.267 227 P C -0.048 177.222 177.300 -0.051 0.000 1.200 227 P CA -0.031 63.085 63.100 0.027 0.000 0.772 227 P CB 0.527 32.246 31.700 0.031 0.000 0.855 228 I N 3.000 123.488 120.570 -0.136 0.000 2.598 228 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 228 I C 1.211 177.121 176.117 -0.344 0.000 1.140 228 I CA 0.396 61.483 61.300 -0.355 0.000 1.420 228 I CB 0.120 37.697 38.000 -0.705 0.000 1.387 228 I HN 0.153 nan 8.210 nan 0.000 0.553 229 R N 7.085 127.404 120.500 -0.303 0.000 2.221 229 R HA 0.548 4.888 4.340 -0.000 0.000 0.327 229 R C -0.779 175.350 176.300 -0.285 0.000 1.033 229 R CA -0.341 55.627 56.100 -0.220 0.000 0.887 229 R CB 0.809 31.024 30.300 -0.141 0.000 1.057 229 R HN 0.539 nan 8.270 nan 0.000 0.455 230 I N 3.764 124.202 120.570 -0.220 0.000 2.389 230 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 230 I C -0.597 175.415 176.117 -0.175 0.000 0.999 230 I CA -0.995 60.199 61.300 -0.176 0.000 1.129 230 I CB 1.907 39.841 38.000 -0.110 0.000 1.288 230 I HN 0.219 nan 8.210 nan 0.000 0.444 231 V N 7.178 126.931 119.914 -0.267 0.000 2.448 231 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 231 V C 0.106 176.165 176.094 -0.058 0.000 1.025 231 V CA -0.562 61.606 62.300 -0.221 0.000 0.859 231 V CB 2.035 33.596 31.823 -0.437 0.000 0.988 231 V HN 0.490 nan 8.190 nan 0.000 0.431 232 I N 5.650 126.223 120.570 0.004 0.000 2.294 232 I HA 0.303 4.473 4.170 -0.000 0.000 0.295 232 I C -0.481 175.685 176.117 0.081 0.000 1.098 232 I CA 0.059 61.388 61.300 0.049 0.000 1.277 232 I CB 0.414 38.437 38.000 0.038 0.000 1.434 232 I HN 0.721 nan 8.210 nan 0.000 0.498 233 D N 4.356 124.831 120.400 0.125 0.000 2.346 233 D HA 0.090 4.730 4.640 -0.000 0.000 0.255 233 D C 0.774 177.112 176.300 0.063 0.000 1.276 233 D CA -0.637 53.424 54.000 0.101 0.000 0.941 233 D CB 1.162 42.039 40.800 0.128 0.000 1.199 233 D HN 0.429 nan 8.370 nan 0.000 0.537 234 S N 2.620 118.343 115.700 0.040 0.000 2.370 234 S HA -0.272 4.198 4.470 -0.000 0.000 0.226 234 S C 1.342 175.947 174.600 0.008 0.000 1.033 234 S CA 0.941 59.153 58.200 0.019 0.000 1.011 234 S CB -0.510 62.694 63.200 0.006 0.000 0.852 234 S HN 0.527 nan 8.310 nan 0.000 0.457 235 Q N 1.126 120.931 119.800 0.008 0.000 2.282 235 Q HA 0.204 4.544 4.340 -0.000 0.000 0.205 235 Q C -0.736 175.275 176.000 0.018 0.000 0.915 235 Q CA -0.355 55.452 55.803 0.006 0.000 0.949 235 Q CB -0.281 28.457 28.738 0.000 0.000 1.035 235 Q HN 0.493 nan 8.270 nan 0.000 0.484 236 N N 1.278 119.988 118.700 0.018 0.000 2.689 236 N HA -0.224 4.516 4.740 -0.000 0.000 0.263 236 N C 0.018 175.560 175.510 0.053 0.000 0.987 236 N CA 0.729 53.790 53.050 0.018 0.000 0.782 236 N CB -0.705 37.788 38.487 0.010 0.000 0.903 236 N HN 0.404 nan 8.380 nan 0.000 0.547 237 R N -0.914 119.621 120.500 0.059 0.000 2.223 237 R HA 0.153 4.493 4.340 -0.000 0.000 0.198 237 R C 0.315 176.674 176.300 0.099 0.000 0.984 237 R CA 0.118 56.261 56.100 0.072 0.000 1.018 237 R CB 0.612 30.945 30.300 0.056 0.000 0.945 237 R HN 0.083 nan 8.270 nan 0.000 0.479 238 V N 2.214 122.189 119.914 0.101 0.000 2.614 238 V HA 0.042 4.162 4.120 -0.000 0.000 0.291 238 V C 0.430 176.719 176.094 0.325 0.000 1.049 238 V CA 0.300 62.665 62.300 0.108 0.000 1.038 238 V CB 1.453 33.390 31.823 0.190 0.000 0.980 238 V HN 0.162 nan 8.190 nan 0.000 0.481 239 T N 8.057 122.863 114.554 0.420 0.000 2.909 239 T HA 0.275 4.625 4.350 -0.000 0.000 0.286 239 T C -1.593 173.075 174.700 -0.054 0.000 1.002 239 T CA -1.137 61.077 62.100 0.190 0.000 1.074 239 T CB 1.535 70.512 68.868 0.182 0.000 0.984 239 T HN 0.576 nan 8.240 nan 0.000 0.495 240 P HA 0.018 nan 4.420 nan 0.000 0.236 240 P C 0.904 178.065 177.300 -0.232 0.000 1.172 240 P CA 0.362 62.915 63.100 -0.912 0.000 0.759 240 P CB 0.189 31.136 31.700 -1.254 0.000 0.843 241 V N -1.526 118.319 119.914 -0.115 0.000 3.660 241 V HA 0.079 4.199 4.120 -0.000 0.000 0.276 241 V C 0.615 176.699 176.094 -0.016 0.000 1.317 241 V CA -0.011 62.248 62.300 -0.067 0.000 1.097 241 V CB -1.068 30.689 31.823 -0.111 0.000 0.863 241 V HN 0.108 nan 8.190 nan 0.000 0.438 242 H N 0.246 119.355 119.070 0.065 0.000 2.848 242 H HA 0.166 4.722 4.556 -0.000 0.000 0.341 242 H C 1.529 176.934 175.328 0.129 0.000 1.060 242 H CA 0.459 56.577 56.048 0.117 0.000 1.444 242 H CB 0.626 30.502 29.762 0.190 0.000 1.446 242 H HN 0.128 nan 8.280 nan 0.000 0.583 243 R N 2.739 123.361 120.500 0.203 0.000 2.119 243 R HA -0.213 4.127 4.340 -0.000 0.000 0.246 243 R C 2.114 178.515 176.300 0.169 0.000 1.146 243 R CA 1.823 58.012 56.100 0.147 0.000 0.962 243 R CB -0.382 29.986 30.300 0.114 0.000 0.863 243 R HN 0.681 nan 8.270 nan 0.000 0.442 244 I N 1.260 121.954 120.570 0.207 0.000 2.194 244 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 244 I C 2.102 178.328 176.117 0.182 0.000 1.093 244 I CA 1.571 62.970 61.300 0.165 0.000 1.355 244 I CB 0.074 38.154 38.000 0.135 0.000 1.046 244 I HN 0.071 nan 8.210 nan 0.000 0.413 245 V N -2.245 117.836 119.914 0.277 0.000 3.306 245 V HA -0.075 4.045 4.120 -0.000 0.000 0.264 245 V C 1.890 178.117 176.094 0.222 0.000 1.149 245 V CA 0.955 63.443 62.300 0.313 0.000 1.143 245 V CB -0.697 31.450 31.823 0.538 0.000 0.767 245 V HN 0.485 nan 8.190 nan 0.000 0.476 246 Q N -0.013 119.890 119.800 0.171 0.000 2.389 246 Q HA 0.085 4.425 4.340 -0.000 0.000 0.204 246 Q C 0.471 176.527 176.000 0.095 0.000 0.944 246 Q CA 0.217 56.091 55.803 0.118 0.000 0.908 246 Q CB 0.079 28.872 28.738 0.092 0.000 1.002 246 Q HN 0.636 nan 8.270 nan 0.000 0.493 247 Q N 1.626 121.484 119.800 0.096 0.000 2.394 247 Q HA 0.184 4.524 4.340 -0.000 0.000 0.248 247 Q C -2.120 173.921 176.000 0.069 0.000 0.992 247 Q CA -1.690 54.156 55.803 0.072 0.000 0.888 247 Q CB -0.308 28.469 28.738 0.065 0.000 1.257 247 Q HN 0.085 nan 8.270 nan 0.000 0.462 248 P HA 0.255 nan 4.420 nan 0.000 0.271 248 P C 0.023 177.356 177.300 0.055 0.000 1.218 248 P CA 0.367 63.498 63.100 0.052 0.000 0.780 248 P CB 0.567 32.288 31.700 0.034 0.000 0.901 249 G N 1.620 110.460 108.800 0.067 0.000 2.662 249 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 249 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 249 G C -0.870 174.083 174.900 0.088 0.000 1.271 249 G CA -0.870 44.271 45.100 0.069 0.000 0.816 249 G HN 0.571 nan 8.290 nan 0.000 0.608 250 E N -0.543 119.718 120.200 0.102 0.000 2.404 250 E HA 0.473 4.823 4.350 -0.000 0.000 0.261 250 E C 0.362 177.003 176.600 0.067 0.000 1.074 250 E CA 0.491 56.992 56.400 0.168 0.000 0.917 250 E CB 1.219 31.121 29.700 0.338 0.000 0.965 250 E HN 0.708 nan 8.360 nan 0.000 0.433 251 T N 2.079 116.737 114.554 0.173 0.000 2.949 251 T HA 0.318 4.668 4.350 -0.000 0.000 0.300 251 T C -1.737 173.071 174.700 0.181 0.000 0.988 251 T CA -0.795 61.325 62.100 0.033 0.000 0.993 251 T CB 0.289 69.135 68.868 -0.037 0.000 0.984 251 T HN 0.341 nan 8.240 nan 0.000 0.442 252 W N 5.057 126.221 121.300 -0.225 0.000 2.349 252 W HA 0.569 5.229 4.660 0.000 0.000 0.309 252 W C -0.743 175.580 176.519 -0.327 0.000 1.083 252 W CA -1.941 55.299 57.345 -0.174 0.000 1.224 252 W CB -0.073 29.324 29.460 -0.104 0.000 1.256 252 W HN 0.556 nan 8.180 nan 0.000 0.461 253 F N 2.259 122.232 119.950 0.038 0.000 2.410 253 F HA 0.500 5.027 4.527 -0.000 0.000 0.349 253 F C 0.821 176.599 175.800 -0.037 0.000 1.117 253 F CA -0.856 57.108 58.000 -0.060 0.000 1.104 253 F CB 0.965 39.827 39.000 -0.230 0.000 1.122 253 F HN 0.399 nan 8.300 nan 0.000 0.483 254 A N 6.188 129.085 122.820 0.129 0.000 2.391 254 A HA 0.630 4.950 4.320 -0.000 0.000 0.316 254 A C -0.097 177.536 177.584 0.081 0.000 1.381 254 A CA -0.643 51.444 52.037 0.084 0.000 0.998 254 A CB -0.175 18.863 19.000 0.063 0.000 1.147 254 A HN 0.868 nan 8.150 nan 0.000 0.545 255 R N 1.070 121.602 120.500 0.052 0.000 2.854 255 R HA 0.686 5.026 4.340 -0.000 0.000 0.271 255 R C 0.047 176.353 176.300 0.010 0.000 0.994 255 R CA -0.642 55.474 56.100 0.027 0.000 0.945 255 R CB 0.724 31.020 30.300 -0.006 0.000 1.194 255 R HN 0.209 nan 8.270 nan 0.000 0.476 256 T N 0.392 114.951 114.554 0.007 0.000 2.698 256 T HA -0.130 4.220 4.350 -0.000 0.000 0.260 256 T C 0.332 175.030 174.700 -0.003 0.000 1.044 256 T CA 1.282 63.385 62.100 0.005 0.000 1.149 256 T CB -0.051 68.820 68.868 0.006 0.000 0.864 256 T HN 0.670 nan 8.240 nan 0.000 0.419 257 Q N 1.401 121.197 119.800 -0.007 0.000 2.309 257 Q HA 0.590 4.930 4.340 -0.000 0.000 0.264 257 Q C -0.953 175.035 176.000 -0.021 0.000 1.008 257 Q CA -0.908 54.888 55.803 -0.011 0.000 0.853 257 Q CB 1.515 30.251 28.738 -0.005 0.000 1.314 257 Q HN -0.032 nan 8.270 nan 0.000 0.448 258 E N 1.495 121.682 120.200 -0.023 0.000 2.502 258 E HA -0.069 4.281 4.350 -0.000 0.000 0.261 258 E C -1.262 175.325 176.600 -0.021 0.000 0.974 258 E CA 0.441 56.821 56.400 -0.033 0.000 0.936 258 E CB 0.585 30.271 29.700 -0.023 0.000 0.926 258 E HN 0.627 nan 8.360 nan 0.000 0.459 259 D N 1.596 121.973 120.400 -0.038 0.000 2.256 259 D HA 0.167 4.807 4.640 -0.000 0.000 0.250 259 D C 0.109 176.466 176.300 0.095 0.000 1.093 259 D CA -0.023 53.995 54.000 0.028 0.000 0.882 259 D CB 0.936 41.742 40.800 0.011 0.000 1.185 259 D HN 0.339 nan 8.370 nan 0.000 0.437 260 S N 2.149 117.910 115.700 0.102 0.000 2.501 260 S HA 0.070 4.540 4.470 -0.000 0.000 0.220 260 S C 0.839 175.498 174.600 0.098 0.000 0.997 260 S CA 0.036 58.285 58.200 0.081 0.000 0.919 260 S CB 0.110 63.339 63.200 0.047 0.000 0.778 260 S HN 0.419 nan 8.310 nan 0.000 0.523 261 R N 1.623 122.212 120.500 0.149 0.000 2.738 261 R HA 0.289 4.629 4.340 -0.000 0.000 0.275 261 R C -0.169 176.170 176.300 0.066 0.000 1.121 261 R CA -0.022 56.102 56.100 0.040 0.000 1.207 261 R CB 0.379 30.613 30.300 -0.109 0.000 1.141 261 R HN 0.232 nan 8.270 nan 0.000 0.571 262 E N 0.535 120.682 120.200 -0.089 0.000 2.081 262 E HA 0.084 4.434 4.350 -0.000 0.000 0.281 262 E C -1.214 175.297 176.600 -0.147 0.000 0.986 262 E CA -0.162 56.218 56.400 -0.033 0.000 0.796 262 E CB 0.654 30.333 29.700 -0.034 0.000 1.085 262 E HN 0.249 nan 8.360 nan 0.000 0.398 263 W N 3.515 124.817 121.300 0.004 0.000 2.570 263 W HA 0.355 5.015 4.660 -0.000 0.000 0.337 263 W C -1.770 174.778 176.519 0.048 0.000 1.067 263 W CA -1.961 55.398 57.345 0.023 0.000 1.229 263 W CB 0.139 29.609 29.460 0.016 0.000 1.355 263 W HN 0.418 nan 8.180 nan 0.000 0.555 264 P HA -0.098 nan 4.420 nan 0.000 0.269 264 P C 1.000 178.422 177.300 0.203 0.000 1.205 264 P CA 0.166 63.388 63.100 0.204 0.000 0.780 264 P CB 0.768 32.594 31.700 0.211 0.000 0.858 265 E N 0.489 120.776 120.200 0.145 0.000 2.086 265 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 265 E C 1.644 178.330 176.600 0.144 0.000 1.012 265 E CA 2.410 58.885 56.400 0.124 0.000 0.812 265 E CB -0.765 28.992 29.700 0.096 0.000 0.743 265 E HN 0.695 nan 8.360 nan 0.000 0.453 266 T N -1.297 113.355 114.554 0.164 0.000 3.072 266 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 266 T C 1.116 175.955 174.700 0.231 0.000 1.127 266 T CA 0.079 62.289 62.100 0.184 0.000 1.107 266 T CB -0.152 68.819 68.868 0.170 0.000 0.910 266 T HN -0.172 nan 8.240 nan 0.000 0.513 267 V N 2.169 122.233 119.914 0.250 0.000 2.508 267 V HA 0.404 4.524 4.120 -0.000 0.000 0.281 267 V C 0.571 176.764 176.094 0.164 0.000 1.041 267 V CA -0.523 61.942 62.300 0.276 0.000 1.016 267 V CB 0.579 32.619 31.823 0.362 0.000 0.984 267 V HN 0.389 nan 8.190 nan 0.000 0.478 268 R N 1.955 122.543 120.500 0.146 0.000 3.029 268 R HA 0.818 5.158 4.340 -0.000 0.000 0.239 268 R C -0.588 175.696 176.300 -0.026 0.000 1.351 268 R CA -0.667 55.407 56.100 -0.044 0.000 1.052 268 R CB 2.109 32.208 30.300 -0.334 0.000 1.354 268 R HN 0.693 nan 8.270 nan 0.000 0.499 269 T N 0.549 115.029 114.554 -0.123 0.000 3.193 269 T HA 0.418 4.768 4.350 -0.000 0.000 0.332 269 T C -1.717 172.916 174.700 -0.111 0.000 1.208 269 T CA -0.636 61.421 62.100 -0.072 0.000 1.080 269 T CB 0.714 69.516 68.868 -0.111 0.000 1.180 269 T HN 0.286 nan 8.240 nan 0.000 0.469 270 L N 5.117 126.302 121.223 -0.063 0.000 2.313 270 L HA 0.595 4.935 4.340 -0.000 0.000 0.283 270 L C -0.248 176.603 176.870 -0.031 0.000 1.013 270 L CA -0.979 53.820 54.840 -0.069 0.000 0.816 270 L CB 1.644 43.671 42.059 -0.052 0.000 1.236 270 L HN 0.513 nan 8.230 nan 0.000 0.419 271 L N 4.801 126.000 121.223 -0.039 0.000 2.331 271 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 271 L C -0.373 176.489 176.870 -0.013 0.000 1.106 271 L CA -0.246 54.581 54.840 -0.023 0.000 0.824 271 L CB 0.799 42.842 42.059 -0.026 0.000 1.142 271 L HN 0.396 nan 8.230 nan 0.000 0.443 272 I N 4.187 124.758 120.570 0.001 0.000 2.498 272 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 272 I C -2.080 174.048 176.117 0.019 0.000 1.032 272 I CA -2.179 59.126 61.300 0.009 0.000 1.073 272 I CB 1.633 39.646 38.000 0.021 0.000 1.251 272 I HN 0.363 nan 8.210 nan 0.000 0.426 273 P HA 0.250 nan 4.420 nan 0.000 0.272 273 P C -0.359 176.978 177.300 0.061 0.000 1.240 273 P CA -0.280 62.842 63.100 0.036 0.000 0.791 273 P CB 1.276 32.996 31.700 0.033 0.000 0.978 274 E N -0.213 120.035 120.200 0.079 0.000 2.292 274 E HA 0.309 4.659 4.350 -0.000 0.000 0.258 274 E C -0.597 176.123 176.600 0.199 0.000 1.115 274 E CA -0.326 56.142 56.400 0.113 0.000 0.929 274 E CB 0.505 30.253 29.700 0.081 0.000 1.161 274 E HN 0.534 nan 8.360 nan 0.000 0.453 275 H N -0.583 118.527 119.070 0.067 0.000 3.198 275 H HA 0.225 4.781 4.556 -0.000 0.000 0.317 275 H C -1.116 174.258 175.328 0.076 0.000 1.178 275 H CA 0.534 56.616 56.048 0.056 0.000 1.609 275 H CB 0.126 29.913 29.762 0.041 0.000 1.819 275 H HN 0.624 nan 8.280 nan 0.000 0.533 276 K N 2.369 122.708 120.400 -0.102 0.000 3.939 276 K HA 0.003 4.323 4.320 -0.000 0.000 0.281 276 K C 1.261 177.981 176.600 0.199 0.000 0.981 276 K CA 1.379 57.648 56.287 -0.030 0.000 0.833 276 K CB -2.825 29.601 32.500 -0.124 0.000 1.501 276 K HN 2.026 nan 8.250 nan 0.000 0.445 277 G N -0.777 108.110 108.800 0.145 0.000 2.180 277 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.263 277 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.263 277 G C 0.170 175.067 174.900 -0.005 0.000 0.989 277 G CA 1.357 46.517 45.100 0.099 0.000 0.692 277 G HN 2.038 nan 8.290 nan 0.000 0.526 278 H N -1.785 117.303 119.070 0.030 0.000 2.821 278 H HA 0.635 5.191 4.556 -0.000 0.000 0.373 278 H C 0.130 175.494 175.328 0.060 0.000 1.165 278 H CA -0.890 55.182 56.048 0.041 0.000 1.154 278 H CB 1.424 31.212 29.762 0.042 0.000 1.765 278 H HN 0.240 nan 8.280 nan 0.000 0.549 279 L N 1.524 122.837 121.223 0.150 0.000 2.453 279 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 279 L C -0.017 176.927 176.870 0.123 0.000 1.182 279 L CA -0.016 54.889 54.840 0.109 0.000 0.858 279 L CB 0.266 42.370 42.059 0.074 0.000 1.120 279 L HN 0.600 nan 8.230 nan 0.000 0.474 280 D N 4.477 124.937 120.400 0.099 0.000 2.336 280 D HA 0.091 4.731 4.640 -0.000 0.000 0.249 280 D C 1.008 177.338 176.300 0.049 0.000 1.213 280 D CA 0.089 54.132 54.000 0.071 0.000 0.870 280 D CB 1.049 41.861 40.800 0.021 0.000 1.076 280 D HN 0.530 nan 8.370 nan 0.000 0.483 281 L N 3.387 124.642 121.223 0.052 0.000 2.093 281 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 281 L C 2.344 179.259 176.870 0.075 0.000 1.085 281 L CA 0.493 55.366 54.840 0.055 0.000 0.755 281 L CB -0.179 41.908 42.059 0.046 0.000 0.904 281 L HN 0.335 nan 8.230 nan 0.000 0.435 282 V N -0.456 119.502 119.914 0.073 0.000 2.255 282 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 282 V C 2.495 178.684 176.094 0.159 0.000 1.051 282 V CA 1.667 64.063 62.300 0.159 0.000 1.018 282 V CB -0.424 31.451 31.823 0.088 0.000 0.641 282 V HN 0.185 nan 8.190 nan 0.000 0.445 283 V N -0.158 119.785 119.914 0.048 0.000 2.282 283 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 283 V C 1.598 177.682 176.094 -0.017 0.000 1.057 283 V CA 1.431 63.730 62.300 -0.001 0.000 1.032 283 V CB -0.676 31.137 31.823 -0.016 0.000 0.645 283 V HN 0.476 nan 8.190 nan 0.000 0.447 288 L N 0.235 121.446 121.223 -0.021 0.000 2.093 288 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 288 L C 2.021 178.896 176.870 0.008 0.000 1.085 288 L CA 1.562 56.430 54.840 0.047 0.000 0.755 288 L CB -0.476 41.617 42.059 0.055 0.000 0.904 288 L HN 0.430 nan 8.230 nan 0.000 0.435 289 G N 0.504 109.263 108.800 -0.068 0.000 2.491 289 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 289 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 289 G C 1.619 176.494 174.900 -0.041 0.000 1.180 289 G CA 0.862 45.917 45.100 -0.074 0.000 0.774 289 G HN 0.321 nan 8.290 nan 0.000 0.562 290 K N -0.327 120.034 120.400 -0.066 0.000 2.160 290 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 290 K C 2.324 178.927 176.600 0.005 0.000 1.047 290 K CA 1.276 57.541 56.287 -0.037 0.000 0.930 290 K CB -0.045 32.421 32.500 -0.055 0.000 0.720 290 K HN 0.229 nan 8.250 nan 0.000 0.450 291 Q N 0.569 120.387 119.800 0.029 0.000 2.322 291 Q HA 0.031 4.371 4.340 -0.000 0.000 0.203 291 Q C -0.530 175.555 176.000 0.141 0.000 0.923 291 Q CA 0.377 56.229 55.803 0.082 0.000 0.949 291 Q CB 0.130 28.936 28.738 0.115 0.000 1.039 291 Q HN 0.155 nan 8.270 nan 0.000 0.496 292 Q N -0.719 119.142 119.800 0.102 0.000 2.493 292 Q HA -0.178 4.162 4.340 -0.000 0.000 0.260 292 Q C -0.719 175.357 176.000 0.127 0.000 0.905 292 Q CA 0.207 56.099 55.803 0.148 0.000 1.140 292 Q CB -1.177 27.686 28.738 0.207 0.000 1.435 292 Q HN 0.286 nan 8.270 nan 0.000 0.581 293 I N 1.048 121.606 120.570 -0.021 0.000 2.379 293 I HA 0.020 4.190 4.170 -0.000 0.000 0.290 293 I C 1.451 177.606 176.117 0.063 0.000 1.063 293 I CA 0.589 61.746 61.300 -0.239 0.000 1.351 293 I CB 0.613 38.447 38.000 -0.277 0.000 1.410 293 I HN 0.227 nan 8.210 nan 0.000 0.505 294 N N 3.514 122.395 118.700 0.301 0.000 2.250 294 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 294 N C -0.084 175.587 175.510 0.268 0.000 1.017 294 N CA 0.594 53.854 53.050 0.349 0.000 0.866 294 N CB 0.263 39.076 38.487 0.543 0.000 0.985 294 N HN 0.734 nan 8.380 nan 0.000 0.429 295 S N -0.162 115.658 115.700 0.200 0.000 2.543 295 S HA 0.523 4.993 4.470 -0.000 0.000 0.273 295 S C -1.234 173.457 174.600 0.152 0.000 1.152 295 S CA -0.964 57.372 58.200 0.227 0.000 0.910 295 S CB 1.389 64.741 63.200 0.253 0.000 1.105 295 S HN 0.029 nan 8.310 nan 0.000 0.465 296 I N 2.616 123.294 120.570 0.180 0.000 2.465 296 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 296 I C -0.894 175.349 176.117 0.210 0.000 1.014 296 I CA -0.510 60.871 61.300 0.136 0.000 1.093 296 I CB 1.680 39.717 38.000 0.061 0.000 1.267 296 I HN 0.758 nan 8.210 nan 0.000 0.431 297 W N 7.726 129.044 121.300 0.029 0.000 2.314 297 W HA 0.556 5.216 4.660 -0.000 0.000 0.310 297 W C -1.628 174.899 176.519 0.013 0.000 1.075 297 W CA -0.610 56.757 57.345 0.037 0.000 1.253 297 W CB 1.447 30.936 29.460 0.047 0.000 1.238 297 W HN 0.148 nan 8.180 nan 0.000 0.440 298 V N 6.922 126.568 119.914 -0.447 0.000 2.350 298 V HA 0.096 4.216 4.120 -0.000 0.000 0.276 298 V C 0.308 176.186 176.094 -0.359 0.000 1.028 298 V CA -0.431 61.690 62.300 -0.299 0.000 0.860 298 V CB 1.313 33.009 31.823 -0.211 0.000 0.990 298 V HN 0.366 nan 8.190 nan 0.000 0.453 299 E N 4.191 124.311 120.200 -0.133 0.000 1.964 299 E HA 0.432 4.782 4.350 -0.000 0.000 0.264 299 E C 0.209 176.788 176.600 -0.035 0.000 1.120 299 E CA -0.034 56.338 56.400 -0.046 0.000 1.061 299 E CB 1.305 31.047 29.700 0.070 0.000 1.190 299 E HN 0.724 nan 8.360 nan 0.000 0.459 300 A N 1.355 124.135 122.820 -0.067 0.000 2.304 300 A HA 0.687 5.007 4.320 -0.000 0.000 0.301 300 A C 0.752 178.333 177.584 -0.005 0.000 1.132 300 A CA -0.168 51.846 52.037 -0.039 0.000 0.819 300 A CB 1.018 19.979 19.000 -0.065 0.000 1.094 300 A HN 0.421 nan 8.150 nan 0.000 0.492 301 G N 0.611 109.417 108.800 0.011 0.000 2.543 301 G HA2 0.471 4.431 3.960 -0.000 0.000 0.290 301 G HA3 0.471 4.431 3.960 -0.000 0.000 0.290 301 G C -1.709 173.201 174.900 0.016 0.000 1.310 301 G CA -1.074 44.041 45.100 0.025 0.000 1.025 301 G HN 0.422 nan 8.290 nan 0.000 0.502 302 P HA -0.092 nan 4.420 nan 0.000 0.215 302 P C 2.050 179.357 177.300 0.011 0.000 1.157 302 P CA 2.029 65.138 63.100 0.016 0.000 0.874 302 P CB -0.001 31.710 31.700 0.018 0.000 0.790 303 T N -0.207 114.358 114.554 0.019 0.000 2.708 303 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 303 T C 1.786 176.497 174.700 0.018 0.000 1.037 303 T CA 0.846 62.961 62.100 0.024 0.000 1.146 303 T CB -0.925 67.969 68.868 0.042 0.000 0.865 303 T HN 0.030 nan 8.240 nan 0.000 0.435 304 L N 0.609 121.840 121.223 0.013 0.000 1.994 304 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 304 L C 2.953 179.814 176.870 -0.015 0.000 1.071 304 L CA 1.638 56.481 54.840 0.004 0.000 0.745 304 L CB -0.720 41.337 42.059 -0.003 0.000 0.892 304 L HN 0.296 nan 8.230 nan 0.000 0.431 305 A N -0.165 122.637 122.820 -0.029 0.000 1.883 305 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 305 A C 2.280 179.843 177.584 -0.035 0.000 1.186 305 A CA 1.857 53.864 52.037 -0.050 0.000 0.624 305 A CB -1.371 17.592 19.000 -0.062 0.000 0.822 305 A HN 0.537 nan 8.150 nan 0.000 0.444 306 G N -0.667 108.121 108.800 -0.019 0.000 2.421 306 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.216 306 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.216 306 G C 1.745 176.639 174.900 -0.010 0.000 1.171 306 G CA 1.529 46.622 45.100 -0.012 0.000 0.775 306 G HN 0.854 nan 8.290 nan 0.000 0.543 307 A N 0.317 123.133 122.820 -0.007 0.000 1.930 307 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 307 A C 2.428 180.008 177.584 -0.006 0.000 1.175 307 A CA 1.092 53.125 52.037 -0.005 0.000 0.627 307 A CB -0.322 18.684 19.000 0.010 0.000 0.815 307 A HN 0.358 nan 8.150 nan 0.000 0.443 308 L N -0.890 120.327 121.223 -0.011 0.000 2.093 308 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 308 L C 2.473 179.336 176.870 -0.011 0.000 1.085 308 L CA 0.911 55.741 54.840 -0.017 0.000 0.755 308 L CB -0.440 41.599 42.059 -0.033 0.000 0.904 308 L HN 0.362 nan 8.230 nan 0.000 0.435 309 L N -0.988 120.235 121.223 -0.000 0.000 2.093 309 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 309 L C 2.507 179.386 176.870 0.014 0.000 1.085 309 L CA 1.130 55.994 54.840 0.039 0.000 0.755 309 L CB -0.363 41.727 42.059 0.050 0.000 0.904 309 L HN 0.296 nan 8.230 nan 0.000 0.435 310 Q N -0.718 119.079 119.800 -0.005 0.000 2.432 310 Q HA 0.034 4.374 4.340 -0.000 0.000 0.205 310 Q C 1.862 177.845 176.000 -0.028 0.000 0.945 310 Q CA 0.838 56.630 55.803 -0.019 0.000 0.924 310 Q CB 0.271 28.997 28.738 -0.019 0.000 1.016 310 Q HN 0.518 nan 8.270 nan 0.000 0.503 311 A N -0.397 122.406 122.820 -0.029 0.000 2.308 311 A HA 0.332 4.652 4.320 -0.000 0.000 0.217 311 A C 1.293 178.831 177.584 -0.076 0.000 1.216 311 A CA 0.607 52.620 52.037 -0.040 0.000 0.864 311 A CB 0.076 19.063 19.000 -0.022 0.000 0.902 311 A HN 0.345 nan 8.150 nan 0.000 0.499 312 G N -0.491 108.263 108.800 -0.076 0.000 2.221 312 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 312 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 312 G C 0.511 175.321 174.900 -0.149 0.000 1.041 312 G CA 0.657 45.688 45.100 -0.116 0.000 0.807 312 G HN 0.513 nan 8.290 nan 0.000 0.502 313 L N -0.986 120.172 121.223 -0.108 0.000 2.590 313 L HA 0.237 4.577 4.340 -0.000 0.000 0.227 313 L C 1.173 177.982 176.870 -0.101 0.000 1.099 313 L CA -0.102 54.663 54.840 -0.126 0.000 0.872 313 L CB 0.478 42.501 42.059 -0.061 0.000 1.088 313 L HN 0.146 nan 8.230 nan 0.000 0.479 314 V N 0.903 120.785 119.914 -0.053 0.000 2.530 314 V HA 0.020 4.140 4.120 -0.000 0.000 0.282 314 V C 0.661 176.733 176.094 -0.037 0.000 1.048 314 V CA 0.069 62.343 62.300 -0.043 0.000 0.997 314 V CB 1.394 33.221 31.823 0.007 0.000 0.987 314 V HN 0.204 nan 8.190 nan 0.000 0.477 315 D N 2.629 122.906 120.400 -0.205 0.000 2.277 315 D HA 0.109 4.749 4.640 -0.000 0.000 0.209 315 D C 0.438 176.678 176.300 -0.101 0.000 0.970 315 D CA 0.744 54.564 54.000 -0.299 0.000 0.874 315 D CB 0.950 41.149 40.800 -1.001 0.000 0.982 315 D HN 0.648 nan 8.370 nan 0.000 0.504 316 E N 0.458 120.578 120.200 -0.132 0.000 2.308 316 E HA 0.409 4.759 4.350 -0.000 0.000 0.275 316 E C -0.956 175.455 176.600 -0.314 0.000 0.890 316 E CA -0.419 55.910 56.400 -0.119 0.000 0.754 316 E CB 2.896 32.604 29.700 0.012 0.000 1.207 316 E HN -0.068 nan 8.360 nan 0.000 0.426 317 L N 3.779 124.714 121.223 -0.479 0.000 2.282 317 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 317 L C -0.752 175.824 176.870 -0.491 0.000 1.033 317 L CA -0.671 53.842 54.840 -0.545 0.000 0.807 317 L CB 0.812 42.434 42.059 -0.729 0.000 1.209 317 L HN 0.427 nan 8.230 nan 0.000 0.423 318 I N 4.373 124.689 120.570 -0.424 0.000 2.382 318 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 318 I C -0.489 175.468 176.117 -0.267 0.000 1.007 318 I CA -0.302 60.778 61.300 -0.367 0.000 1.142 318 I CB 1.753 39.626 38.000 -0.212 0.000 1.289 318 I HN 0.118 nan 8.210 nan 0.000 0.453 319 V N 6.931 126.679 119.914 -0.277 0.000 2.347 319 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 319 V C -0.699 175.249 176.094 -0.244 0.000 1.021 319 V CA -0.764 61.432 62.300 -0.173 0.000 0.847 319 V CB 0.649 32.403 31.823 -0.114 0.000 0.990 319 V HN 0.396 nan 8.190 nan 0.000 0.444 320 Y N 4.955 125.226 120.300 -0.050 0.000 2.350 320 Y HA 0.547 5.097 4.550 -0.000 0.000 0.340 320 Y C 0.381 176.220 175.900 -0.102 0.000 1.006 320 Y CA -0.394 57.666 58.100 -0.068 0.000 1.166 320 Y CB 1.114 39.524 38.460 -0.084 0.000 1.168 320 Y HN 0.476 nan 8.280 nan 0.000 0.502 321 I N 3.950 124.529 120.570 0.015 0.000 2.330 321 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 321 I C 0.066 176.154 176.117 -0.049 0.000 1.001 321 I CA -0.802 60.488 61.300 -0.016 0.000 1.193 321 I CB 1.099 39.095 38.000 -0.007 0.000 1.345 321 I HN 0.644 nan 8.210 nan 0.000 0.461 322 A N 8.982 131.730 122.820 -0.120 0.000 2.388 322 A HA 0.472 4.792 4.320 -0.000 0.000 0.257 322 A C -1.942 175.654 177.584 0.019 0.000 1.095 322 A CA -1.282 50.680 52.037 -0.126 0.000 0.791 322 A CB -0.111 18.681 19.000 -0.347 0.000 1.029 322 A HN 0.563 nan 8.150 nan 0.000 0.489 323 P HA 0.169 nan 4.420 nan 0.000 0.254 323 P C -0.476 176.879 177.300 0.092 0.000 1.631 323 P CA 0.308 63.443 63.100 0.058 0.000 0.861 323 P CB -0.236 31.493 31.700 0.048 0.000 1.663 324 K N 0.041 120.528 120.400 0.145 0.000 2.238 324 K HA 0.618 4.938 4.320 -0.000 0.000 0.239 324 K C -0.199 176.488 176.600 0.144 0.000 0.987 324 K CA -0.752 55.637 56.287 0.170 0.000 0.857 324 K CB 1.531 34.199 32.500 0.280 0.000 1.154 324 K HN -0.001 nan 8.250 nan 0.000 0.439 325 L N 2.293 123.577 121.223 0.101 0.000 2.334 325 L HA 0.555 4.895 4.340 -0.000 0.000 0.276 325 L C -0.907 175.990 176.870 0.045 0.000 1.014 325 L CA -0.771 54.112 54.840 0.071 0.000 0.815 325 L CB 0.989 43.076 42.059 0.048 0.000 1.268 325 L HN 0.298 nan 8.230 nan 0.000 0.428 326 L N 1.251 122.490 121.223 0.025 0.000 2.342 326 L HA 0.669 5.009 4.340 -0.000 0.000 0.271 326 L C 0.625 177.484 176.870 -0.018 0.000 1.008 326 L CA -0.726 54.102 54.840 -0.021 0.000 0.818 326 L CB 1.854 43.874 42.059 -0.064 0.000 1.296 326 L HN 0.653 nan 8.230 nan 0.000 0.427 327 G N -0.161 108.620 108.800 -0.031 0.000 2.616 327 G HA2 0.220 4.180 3.960 -0.000 0.000 0.268 327 G HA3 0.220 4.180 3.960 -0.000 0.000 0.268 327 G C 1.031 175.917 174.900 -0.022 0.000 1.213 327 G CA 0.240 45.326 45.100 -0.022 0.000 0.926 327 G HN 0.795 nan 8.290 nan 0.000 0.523 328 S N -1.308 114.383 115.700 -0.015 0.000 2.372 328 S HA -0.229 4.241 4.470 -0.000 0.000 0.227 328 S C 1.994 176.583 174.600 -0.018 0.000 1.044 328 S CA 2.258 60.450 58.200 -0.013 0.000 1.050 328 S CB -1.237 61.958 63.200 -0.009 0.000 0.901 328 S HN 0.912 nan 8.310 nan 0.000 0.447 329 D N 1.747 122.133 120.400 -0.024 0.000 2.351 329 D HA 0.458 5.098 4.640 -0.000 0.000 0.216 329 D C 0.881 177.157 176.300 -0.040 0.000 0.968 329 D CA 0.944 54.927 54.000 -0.029 0.000 0.899 329 D CB -0.794 39.988 40.800 -0.030 0.000 0.907 329 D HN 0.998 nan 8.370 nan 0.000 0.514 330 A N -0.873 121.917 122.820 -0.049 0.000 2.488 330 A HA 0.550 4.870 4.320 -0.000 0.000 0.249 330 A C 2.095 179.653 177.584 -0.043 0.000 1.083 330 A CA 0.702 52.699 52.037 -0.067 0.000 0.768 330 A CB 0.243 19.195 19.000 -0.080 0.000 1.017 330 A HN 0.681 nan 8.150 nan 0.000 0.496 331 R N 2.961 123.433 120.500 -0.046 0.000 2.075 331 R HA 0.269 4.609 4.340 -0.000 0.000 0.230 331 R C 1.943 178.240 176.300 -0.006 0.000 1.140 331 R CA 1.775 57.862 56.100 -0.022 0.000 0.928 331 R CB -1.846 28.442 30.300 -0.020 0.000 0.834 331 R HN 2.819 nan 8.270 nan 0.000 0.429 332 G N -0.239 108.562 108.800 0.002 0.000 2.775 332 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.205 332 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.205 332 G C 0.675 175.586 174.900 0.019 0.000 0.201 332 G CA 0.334 45.447 45.100 0.022 0.000 1.125 332 G HN 1.190 nan 8.290 nan 0.000 0.534 333 L N 2.417 123.653 121.223 0.022 0.000 2.263 333 L HA -0.089 4.251 4.340 -0.000 0.000 0.216 333 L C 2.946 179.824 176.870 0.012 0.000 1.111 333 L CA 2.839 57.686 54.840 0.013 0.000 0.773 333 L CB -0.728 41.335 42.059 0.007 0.000 0.906 333 L HN 0.994 nan 8.230 nan 0.000 0.439 334 C N -0.735 118.576 119.300 0.019 0.000 8.243 334 C HA -0.126 4.334 4.460 -0.000 0.000 0.239 334 C C 2.792 177.791 174.990 0.015 0.000 1.876 334 C CA 1.962 60.992 59.018 0.020 0.000 1.979 334 C CB -1.288 26.470 27.740 0.030 0.000 1.688 334 C HN 0.622 nan 8.230 nan 0.000 0.149 335 T N -0.197 114.367 114.554 0.016 0.000 2.653 335 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 335 T C 1.023 175.728 174.700 0.008 0.000 1.037 335 T CA 2.825 64.932 62.100 0.012 0.000 1.159 335 T CB -2.134 66.740 68.868 0.011 0.000 0.859 335 T HN 2.071 nan 8.240 nan 0.000 0.449 336 L N 3.144 124.371 121.223 0.007 0.000 2.565 336 L HA 0.524 4.864 4.340 -0.000 0.000 0.275 336 L C -0.584 176.289 176.870 0.005 0.000 1.137 336 L CA -1.282 53.561 54.840 0.005 0.000 0.915 336 L CB -1.103 40.959 42.059 0.004 0.000 1.232 336 L HN 0.253 nan 8.230 nan 0.000 0.473 337 P HA 0.288 nan 4.420 nan 0.000 0.206 337 P C 1.468 178.768 177.300 0.001 0.000 1.093 337 P CA 1.621 64.723 63.100 0.002 0.000 0.703 337 P CB 0.143 31.843 31.700 0.001 0.000 0.622 338 G N -1.583 107.216 108.800 -0.001 0.000 2.812 338 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 338 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 338 G C 0.003 174.897 174.900 -0.010 0.000 1.275 338 G CA 0.364 45.462 45.100 -0.004 0.000 0.769 338 G HN 0.375 nan 8.290 nan 0.000 0.527 339 L N 0.649 121.866 121.223 -0.009 0.000 2.439 339 L HA 0.685 5.025 4.340 -0.000 0.000 0.261 339 L C 1.328 178.191 176.870 -0.012 0.000 1.153 339 L CA -0.613 54.219 54.840 -0.013 0.000 0.808 339 L CB 0.531 42.585 42.059 -0.009 0.000 1.126 339 L HN 0.133 nan 8.230 nan 0.000 0.460 340 E N 0.982 121.173 120.200 -0.016 0.000 2.378 340 E HA 0.027 4.377 4.350 -0.000 0.000 0.200 340 E C 1.391 177.982 176.600 -0.016 0.000 0.882 340 E CA 0.710 57.101 56.400 -0.015 0.000 1.061 340 E CB -0.014 29.675 29.700 -0.017 0.000 1.049 340 E HN 0.550 nan 8.360 nan 0.000 0.494 341 K N 1.548 121.936 120.400 -0.020 0.000 2.577 341 K HA 0.509 4.829 4.320 -0.000 0.000 0.210 341 K C 1.818 178.403 176.600 -0.026 0.000 1.048 341 K CA 0.723 56.996 56.287 -0.024 0.000 1.188 341 K CB -1.625 30.859 32.500 -0.027 0.000 0.910 341 K HN 0.116 nan 8.250 nan 0.000 0.483 342 L N -0.640 120.573 121.223 -0.018 0.000 2.046 342 L HA 0.256 4.596 4.340 -0.000 0.000 0.208 342 L C 2.900 179.757 176.870 -0.021 0.000 1.077 342 L CA 2.595 57.428 54.840 -0.011 0.000 0.747 342 L CB -1.645 40.417 42.059 0.006 0.000 0.896 342 L HN 0.682 nan 8.230 nan 0.000 0.432 343 A N -1.162 121.646 122.820 -0.020 0.000 2.070 343 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 343 A C 1.817 179.376 177.584 -0.043 0.000 1.159 343 A CA 1.640 53.661 52.037 -0.026 0.000 0.656 343 A CB -0.443 18.547 19.000 -0.018 0.000 0.800 343 A HN 0.700 nan 8.150 nan 0.000 0.453 344 D N -1.136 119.237 120.400 -0.046 0.000 2.670 344 D HA 0.537 5.177 4.640 -0.000 0.000 0.255 344 D C -0.166 176.091 176.300 -0.073 0.000 1.286 344 D CA 0.523 54.489 54.000 -0.055 0.000 0.830 344 D CB 0.089 40.864 40.800 -0.042 0.000 1.065 344 D HN 0.360 nan 8.370 nan 0.000 0.486 345 A N 0.378 123.143 122.820 -0.093 0.000 2.423 345 A HA 0.711 5.031 4.320 -0.000 0.000 0.304 345 A C -2.501 174.959 177.584 -0.207 0.000 1.104 345 A CA -1.566 50.398 52.037 -0.123 0.000 0.757 345 A CB 0.937 19.882 19.000 -0.092 0.000 1.313 345 A HN -0.006 nan 8.150 nan 0.000 0.423 346 P HA -0.050 nan 4.420 nan 0.000 0.252 346 P C -0.556 176.335 177.300 -0.682 0.000 1.136 346 P CA 0.814 63.675 63.100 -0.398 0.000 0.778 346 P CB 0.176 31.642 31.700 -0.390 0.000 0.722 347 Q N 2.251 121.719 119.800 -0.552 0.000 2.256 347 Q HA 0.503 4.843 4.340 -0.000 0.000 0.232 347 Q C 0.016 175.579 176.000 -0.728 0.000 0.965 347 Q CA -0.198 55.264 55.803 -0.568 0.000 0.908 347 Q CB 0.522 29.116 28.738 -0.240 0.000 1.209 347 Q HN 0.313 nan 8.270 nan 0.000 0.489 348 F N -0.087 119.781 119.950 -0.137 0.000 2.556 348 F HA 0.488 5.015 4.527 -0.000 0.000 0.327 348 F C 0.407 176.094 175.800 -0.188 0.000 1.059 348 F CA -1.009 56.893 58.000 -0.163 0.000 0.953 348 F CB 1.351 40.224 39.000 -0.210 0.000 1.227 348 F HN 0.268 nan 8.300 nan 0.000 0.478 349 K N 0.525 120.944 120.400 0.032 0.000 2.328 349 K HA 0.625 4.945 4.320 -0.000 0.000 0.246 349 K C -1.530 175.046 176.600 -0.040 0.000 0.955 349 K CA -0.664 55.609 56.287 -0.023 0.000 0.817 349 K CB 1.407 33.930 32.500 0.038 0.000 1.208 349 K HN 0.359 nan 8.250 nan 0.000 0.432 350 F N 2.025 122.014 119.950 0.064 0.000 2.529 350 F HA 0.147 4.674 4.527 0.000 0.000 0.365 350 F C 1.470 177.305 175.800 0.057 0.000 1.102 350 F CA 0.176 58.205 58.000 0.049 0.000 1.271 350 F CB 0.840 39.855 39.000 0.025 0.000 1.120 350 F HN 0.617 nan 8.300 nan 0.000 0.579 351 K N 1.036 121.601 120.400 0.274 0.000 2.412 351 K HA 0.177 4.497 4.320 -0.000 0.000 0.201 351 K C -0.176 176.499 176.600 0.125 0.000 1.275 351 K CA 0.374 56.766 56.287 0.175 0.000 0.910 351 K CB 0.676 33.278 32.500 0.170 0.000 1.346 351 K HN 0.650 nan 8.250 nan 0.000 0.490 352 E N 0.823 121.113 120.200 0.151 0.000 2.343 352 E HA 0.372 4.722 4.350 -0.000 0.000 0.278 352 E C -1.412 175.239 176.600 0.085 0.000 0.910 352 E CA -0.524 55.919 56.400 0.070 0.000 0.757 352 E CB 2.134 31.819 29.700 -0.025 0.000 1.218 352 E HN 0.131 nan 8.360 nan 0.000 0.435 353 I N 0.832 121.409 120.570 0.012 0.000 2.533 353 I HA 0.689 4.859 4.170 -0.000 0.000 0.290 353 I C -1.017 175.069 176.117 -0.051 0.000 1.056 353 I CA -0.821 60.456 61.300 -0.038 0.000 1.057 353 I CB 1.792 39.725 38.000 -0.112 0.000 1.240 353 I HN 0.481 nan 8.210 nan 0.000 0.423 354 R N 2.700 123.158 120.500 -0.071 0.000 2.643 354 R HA 0.489 4.829 4.340 -0.000 0.000 0.269 354 R C -1.529 174.728 176.300 -0.072 0.000 1.037 354 R CA -1.006 55.076 56.100 -0.030 0.000 0.894 354 R CB 1.088 31.400 30.300 0.021 0.000 1.238 354 R HN 0.701 nan 8.270 nan 0.000 0.459 355 H N 0.248 119.317 119.070 -0.000 0.000 2.815 355 H HA 0.300 4.856 4.556 -0.000 0.000 0.350 355 H C -0.342 175.004 175.328 0.029 0.000 1.080 355 H CA 0.390 56.444 56.048 0.010 0.000 1.433 355 H CB 1.235 30.999 29.762 0.003 0.000 1.432 355 H HN 0.278 nan 8.280 nan 0.000 0.592 356 V N 3.507 123.514 119.914 0.155 0.000 2.538 356 V HA 0.353 4.473 4.120 -0.000 0.000 0.265 356 V C 0.904 177.060 176.094 0.103 0.000 0.977 356 V CA 0.151 62.532 62.300 0.134 0.000 0.852 356 V CB 0.604 32.545 31.823 0.198 0.000 1.058 356 V HN 1.237 nan 8.190 nan 0.000 0.462 357 G N 6.580 115.429 108.800 0.082 0.000 2.583 357 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.292 357 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.292 357 G C -0.799 174.143 174.900 0.069 0.000 1.203 357 G CA 0.534 45.665 45.100 0.053 0.000 0.987 357 G HN 0.563 nan 8.290 nan 0.000 0.554 358 P HA 0.219 nan 4.420 nan 0.000 0.245 358 P C -0.133 177.198 177.300 0.051 0.000 1.212 358 P CA 0.982 64.111 63.100 0.049 0.000 0.774 358 P CB 0.141 31.857 31.700 0.025 0.000 0.999 359 D N 0.108 120.537 120.400 0.049 0.000 2.440 359 D HA 0.320 4.960 4.640 -0.000 0.000 0.258 359 D C -0.129 176.183 176.300 0.021 0.000 1.092 359 D CA -0.564 53.455 54.000 0.032 0.000 1.016 359 D CB 2.163 42.994 40.800 0.053 0.000 1.141 359 D HN -0.145 nan 8.370 nan 0.000 0.552 360 V N -2.128 117.767 119.914 -0.032 0.000 2.769 360 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 360 V C -0.836 175.191 176.094 -0.112 0.000 1.061 360 V CA -0.799 61.435 62.300 -0.110 0.000 0.931 360 V CB 1.663 33.348 31.823 -0.230 0.000 1.010 360 V HN 0.670 nan 8.190 nan 0.000 0.433 361 C N 6.310 125.512 119.300 -0.163 0.000 2.281 361 C HA 0.725 5.185 4.460 -0.000 0.000 0.325 361 C C -0.252 174.634 174.990 -0.173 0.000 1.282 361 C CA -0.603 58.222 59.018 -0.321 0.000 1.640 361 C CB -0.650 26.848 27.740 -0.404 0.000 2.288 361 C HN 0.944 nan 8.230 nan 0.000 0.507 362 L N 7.113 128.247 121.223 -0.148 0.000 2.280 362 L HA 0.429 4.769 4.340 -0.000 0.000 0.287 362 L C 0.156 177.038 176.870 0.020 0.000 1.023 362 L CA -0.249 54.606 54.840 0.025 0.000 0.819 362 L CB 0.604 42.752 42.059 0.148 0.000 1.212 362 L HN 0.663 nan 8.230 nan 0.000 0.420 363 H N 5.148 124.231 119.070 0.022 0.000 2.519 363 H HA 0.568 5.124 4.556 -0.000 0.000 0.316 363 H C -1.238 174.107 175.328 0.029 0.000 1.065 363 H CA -0.379 55.669 56.048 0.000 0.000 1.264 363 H CB 1.502 31.274 29.762 0.018 0.000 1.413 363 H HN 0.464 nan 8.280 nan 0.000 0.465 364 L N 4.881 126.043 121.223 -0.102 0.000 2.381 364 L HA 0.427 4.767 4.340 -0.000 0.000 0.268 364 L C -0.519 176.324 176.870 -0.046 0.000 0.997 364 L CA -0.829 53.947 54.840 -0.106 0.000 0.818 364 L CB 2.417 44.269 42.059 -0.345 0.000 1.310 364 L HN 0.283 nan 8.230 nan 0.000 0.416 365 V N 1.510 121.490 119.914 0.110 0.000 2.876 365 V HA 0.553 4.673 4.120 -0.000 0.000 0.312 365 V C 0.991 177.249 176.094 0.272 0.000 1.085 365 V CA 0.033 62.451 62.300 0.196 0.000 0.945 365 V CB 2.053 33.991 31.823 0.192 0.000 1.017 365 V HN 0.811 nan 8.190 nan 0.000 0.428 366 G N 4.038 113.009 108.800 0.285 0.000 2.505 366 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.220 366 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.220 366 G C 1.039 175.892 174.900 -0.079 0.000 1.145 366 G CA 1.147 46.212 45.100 -0.058 0.000 0.761 366 G HN 2.018 nan 8.290 nan 0.000 0.571 367 A N 0.000 122.819 122.820 -0.002 0.000 2.254 367 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 367 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 367 A CB 0.000 19.020 19.000 0.033 0.000 0.831 367 A HN 0.000 nan 8.150 nan 0.000 0.486