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 3pb8_1_X DATA FIRST_RESID 70 DATA SEQUENCE VPLIGSLPEA RLRRVVGQLD PQRLWSTYLR PLLVVRTPGS PGNLQVRKFL DATA SEQUENCE EATLRSLTAG WHVELDPFTA STPLGPVDFG NVVATLDPRA ARHLTLACHY DATA SEQUENCE DSKLFPPGST PFVGATDSAV PCALLLELAQ ALDLELSRAK KQAAPVTLQL DATA SEQUENCE LFLDGEEALK EWGPKDSLYG SRHLAQLMES IPHSPGPTRI QAIELFMLLD DATA SEQUENCE LLGAPNPTFY SHFPRTVRWF HRLRSIEKRL HRLNLLQSHP QEVMYFQPGE DATA SEQUENCE PFGSVEDDHI PFLRRGVPVL HLISTPFPAV WHTPADTEVN LHPPTVHNLC DATA SEQUENCE RILAVFLAEY LGL 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 70 V HA 0.000 nan 4.120 nan 0.000 0.244 70 V C 0.000 176.103 176.094 0.015 0.000 1.182 70 V CA 0.000 62.312 62.300 0.020 0.000 1.235 70 V CB 0.000 31.831 31.823 0.014 0.000 1.184 71 P HA 0.540 nan 4.420 nan 0.000 0.273 71 P C -0.592 176.709 177.300 0.002 0.000 1.531 71 P CA -0.156 62.949 63.100 0.008 0.000 1.027 71 P CB 0.789 32.493 31.700 0.007 0.000 1.387 72 L N 3.200 124.423 121.223 -0.000 0.000 2.416 72 L HA 0.438 4.710 4.340 -0.114 0.000 0.262 72 L C 1.243 178.106 176.870 -0.011 0.000 1.093 72 L CA -1.406 53.429 54.840 -0.008 0.000 0.801 72 L CB 0.813 42.866 42.059 -0.011 0.000 1.191 72 L HN 0.187 nan 8.230 nan 0.000 0.459 73 I N 1.386 121.946 120.570 -0.017 0.000 2.752 73 I HA -0.030 4.072 4.170 -0.114 0.000 0.289 73 I C 1.279 177.381 176.117 -0.024 0.000 1.197 73 I CA 1.324 62.612 61.300 -0.020 0.000 1.432 73 I CB 0.301 38.286 38.000 -0.025 0.000 1.359 73 I HN 0.957 nan 8.210 nan 0.000 0.571 74 G N 3.751 112.539 108.800 -0.021 0.000 2.199 74 G HA2 -0.280 3.612 3.960 -0.114 0.000 0.254 74 G HA3 -0.280 3.612 3.960 -0.114 0.000 0.254 74 G C 0.319 175.210 174.900 -0.015 0.000 0.982 74 G CA 0.247 45.333 45.100 -0.023 0.000 0.632 74 G HN 0.826 nan 8.290 nan 0.000 0.529 75 S N 0.099 115.794 115.700 -0.008 0.000 2.669 75 S HA 0.757 5.158 4.470 -0.114 0.000 0.270 75 S C 0.574 175.175 174.600 0.003 0.000 1.225 75 S CA -0.828 57.372 58.200 0.001 0.000 0.991 75 S CB 1.406 64.610 63.200 0.007 0.000 0.987 75 S HN 0.700 nan 8.310 nan 0.000 0.552 76 L N 1.622 122.851 121.223 0.010 0.000 2.426 76 L HA 0.331 4.603 4.340 -0.114 0.000 0.271 76 L C -2.096 174.781 176.870 0.011 0.000 1.169 76 L CA -1.869 52.977 54.840 0.011 0.000 0.836 76 L CB -0.240 41.830 42.059 0.019 0.000 1.112 76 L HN 0.500 nan 8.230 nan 0.000 0.465 77 P HA -0.031 nan 4.420 nan 0.000 0.269 77 P C 0.486 177.794 177.300 0.013 0.000 1.215 77 P CA -0.162 62.944 63.100 0.010 0.000 0.780 77 P CB 0.578 32.282 31.700 0.008 0.000 0.898 78 E N 2.185 122.393 120.200 0.013 0.000 2.097 78 E HA -0.288 3.993 4.350 -0.114 0.000 0.196 78 E C 1.689 178.299 176.600 0.015 0.000 1.000 78 E CA 1.624 58.033 56.400 0.015 0.000 0.804 78 E CB -0.329 29.380 29.700 0.014 0.000 0.740 78 E HN 0.493 nan 8.360 nan 0.000 0.454 79 A N 1.313 124.140 122.820 0.013 0.000 1.877 79 A HA -0.205 4.047 4.320 -0.114 0.000 0.216 79 A C 2.223 179.816 177.584 0.016 0.000 1.186 79 A CA 1.669 53.714 52.037 0.013 0.000 0.620 79 A CB -0.567 18.439 19.000 0.011 0.000 0.822 79 A HN 0.249 nan 8.150 nan 0.000 0.443 80 R N -0.630 119.880 120.500 0.016 0.000 2.092 80 R HA -0.018 4.254 4.340 -0.114 0.000 0.231 80 R C 2.129 178.443 176.300 0.024 0.000 1.119 80 R CA 1.260 57.371 56.100 0.019 0.000 0.970 80 R CB -0.381 29.929 30.300 0.016 0.000 0.864 80 R HN 0.555 nan 8.270 nan 0.000 0.440 81 L N 0.800 122.038 121.223 0.025 0.000 1.989 81 L HA -0.222 4.050 4.340 -0.114 0.000 0.211 81 L C 2.328 179.218 176.870 0.032 0.000 1.071 81 L CA 1.713 56.572 54.840 0.032 0.000 0.749 81 L CB -0.186 41.892 42.059 0.031 0.000 0.890 81 L HN 0.168 nan 8.230 nan 0.000 0.431 82 R N -0.915 119.600 120.500 0.026 0.000 2.115 82 R HA -0.152 4.119 4.340 -0.114 0.000 0.230 82 R C 2.451 178.766 176.300 0.025 0.000 1.111 82 R CA 1.206 57.320 56.100 0.024 0.000 0.976 82 R CB -0.335 29.975 30.300 0.018 0.000 0.870 82 R HN 0.411 nan 8.270 nan 0.000 0.445 83 R N 0.773 121.288 120.500 0.025 0.000 2.070 83 R HA -0.113 4.159 4.340 -0.114 0.000 0.233 83 R C 2.093 178.413 176.300 0.033 0.000 1.137 83 R CA 1.472 57.587 56.100 0.026 0.000 0.945 83 R CB -0.243 30.071 30.300 0.023 0.000 0.845 83 R HN 0.049 nan 8.270 nan 0.000 0.430 84 V N 0.555 120.492 119.914 0.038 0.000 2.287 84 V HA -0.249 3.803 4.120 -0.114 0.000 0.248 84 V C 2.449 178.575 176.094 0.053 0.000 1.053 84 V CA 1.792 64.120 62.300 0.047 0.000 1.027 84 V CB -0.345 31.508 31.823 0.051 0.000 0.646 84 V HN 0.201 nan 8.190 nan 0.000 0.447 85 V N 0.823 120.767 119.914 0.050 0.000 2.407 85 V HA -0.188 3.864 4.120 -0.114 0.000 0.248 85 V C 2.557 178.678 176.094 0.044 0.000 1.055 85 V CA 2.078 64.410 62.300 0.054 0.000 1.049 85 V CB -1.302 30.550 31.823 0.050 0.000 0.662 85 V HN 0.641 nan 8.190 nan 0.000 0.455 86 G N -1.320 107.501 108.800 0.035 0.000 2.509 86 G HA2 -0.213 3.679 3.960 -0.114 0.000 0.218 86 G HA3 -0.213 3.679 3.960 -0.114 0.000 0.218 86 G C 1.396 176.314 174.900 0.031 0.000 1.124 86 G CA 0.298 45.414 45.100 0.027 0.000 0.776 86 G HN 0.562 nan 8.290 nan 0.000 0.547 87 Q N -0.543 119.282 119.800 0.041 0.000 2.451 87 Q HA 0.239 4.511 4.340 -0.114 0.000 0.206 87 Q C 0.541 176.577 176.000 0.060 0.000 0.947 87 Q CA -0.243 55.589 55.803 0.048 0.000 0.937 87 Q CB 0.121 28.891 28.738 0.053 0.000 1.025 87 Q HN 0.396 nan 8.270 nan 0.000 0.511 88 L N 1.187 122.448 121.223 0.063 0.000 2.439 88 L HA 0.140 4.412 4.340 -0.114 0.000 0.269 88 L C 0.021 176.924 176.870 0.056 0.000 1.179 88 L CA -0.214 54.673 54.840 0.080 0.000 0.828 88 L CB 0.426 42.540 42.059 0.091 0.000 1.106 88 L HN -0.044 nan 8.230 nan 0.000 0.467 89 D N 3.527 123.968 120.400 0.069 0.000 2.440 89 D HA 0.240 4.811 4.640 -0.114 0.000 0.252 89 D C -1.879 174.445 176.300 0.040 0.000 1.180 89 D CA -2.011 52.008 54.000 0.033 0.000 0.894 89 D CB 1.939 42.757 40.800 0.031 0.000 1.111 89 D HN 0.112 nan 8.370 nan 0.000 0.544 90 P HA -0.175 nan 4.420 nan 0.000 0.218 90 P C 1.242 178.603 177.300 0.102 0.000 1.149 90 P CA 0.910 63.959 63.100 -0.084 0.000 0.817 90 P CB 0.646 31.991 31.700 -0.591 0.000 0.785 91 Q N 0.376 120.194 119.800 0.029 0.000 2.119 91 Q HA -0.129 4.142 4.340 -0.114 0.000 0.201 91 Q C 2.527 178.571 176.000 0.073 0.000 0.972 91 Q CA 1.415 57.259 55.803 0.068 0.000 0.847 91 Q CB -0.656 28.085 28.738 0.006 0.000 0.903 91 Q HN 0.054 nan 8.270 nan 0.000 0.433 92 R N -0.370 120.134 120.500 0.006 0.000 2.073 92 R HA -0.128 4.143 4.340 -0.114 0.000 0.234 92 R C 2.106 178.316 176.300 -0.150 0.000 1.134 92 R CA 1.400 57.425 56.100 -0.125 0.000 0.952 92 R CB -0.607 29.617 30.300 -0.126 0.000 0.850 92 R HN 0.412 nan 8.270 nan 0.000 0.433 93 L N 0.409 121.687 121.223 0.092 0.000 1.990 93 L HA -0.272 4.000 4.340 -0.114 0.000 0.213 93 L C 1.942 178.914 176.870 0.172 0.000 1.072 93 L CA 2.072 57.051 54.840 0.231 0.000 0.755 93 L CB -1.441 40.824 42.059 0.343 0.000 0.889 93 L HN 0.491 nan 8.230 nan 0.000 0.432 94 W N 0.184 121.530 121.300 0.077 0.000 2.379 94 W HA -0.156 4.438 4.660 -0.110 0.000 0.307 94 W C 2.474 178.992 176.519 -0.001 0.000 1.200 94 W CA 1.765 59.142 57.345 0.053 0.000 1.297 94 W CB -0.043 29.459 29.460 0.070 0.000 1.140 94 W HN 0.286 nan 8.180 nan 0.000 0.507 95 S N -0.769 115.027 115.700 0.160 0.000 2.441 95 S HA -0.070 4.331 4.470 -0.114 0.000 0.224 95 S C 1.583 176.157 174.600 -0.042 0.000 1.043 95 S CA 1.475 59.714 58.200 0.065 0.000 0.948 95 S CB -0.262 62.980 63.200 0.071 0.000 0.810 95 S HN 0.104 nan 8.310 nan 0.000 0.504 96 T N 0.841 115.309 114.554 -0.143 0.000 2.937 96 T HA 0.093 4.375 4.350 -0.114 0.000 0.260 96 T C 1.057 175.716 174.700 -0.068 0.000 1.051 96 T CA 0.958 62.919 62.100 -0.233 0.000 1.141 96 T CB -0.153 68.395 68.868 -0.532 0.000 0.879 96 T HN 0.375 nan 8.240 nan 0.000 0.459 97 Y N -0.302 120.061 120.300 0.104 0.000 2.539 97 Y HA 0.452 4.936 4.550 -0.110 0.000 0.284 97 Y C 1.765 177.674 175.900 0.016 0.000 1.134 97 Y CA -0.952 57.225 58.100 0.127 0.000 1.251 97 Y CB -0.710 37.786 38.460 0.060 0.000 1.260 97 Y HN 0.048 nan 8.280 nan 0.000 0.528 98 L N 0.422 121.643 121.223 -0.003 0.000 2.121 98 L HA 0.098 4.369 4.340 -0.114 0.000 0.200 98 L C 2.509 179.229 176.870 -0.249 0.000 1.077 98 L CA 1.511 56.229 54.840 -0.203 0.000 0.766 98 L CB -0.626 41.130 42.059 -0.506 0.000 0.931 98 L HN -0.014 nan 8.230 nan 0.000 0.452 99 R N 0.516 120.864 120.500 -0.253 0.000 2.096 99 R HA -0.133 4.139 4.340 -0.114 0.000 0.240 99 R C -0.725 175.438 176.300 -0.228 0.000 1.139 99 R CA 2.285 58.263 56.100 -0.203 0.000 0.952 99 R CB -1.921 28.317 30.300 -0.104 0.000 0.854 99 R HN 0.300 nan 8.270 nan 0.000 0.436 100 P HA -0.059 nan 4.420 nan 0.000 0.222 100 P C 0.629 177.638 177.300 -0.485 0.000 1.147 100 P CA 1.061 63.862 63.100 -0.498 0.000 0.790 100 P CB 0.009 31.129 31.700 -0.966 0.000 0.780 101 L N -1.812 119.195 121.223 -0.360 0.000 2.492 101 L HA 0.020 4.292 4.340 -0.114 0.000 0.223 101 L C 1.111 177.882 176.870 -0.166 0.000 1.132 101 L CA 0.273 54.980 54.840 -0.221 0.000 0.850 101 L CB -0.510 41.476 42.059 -0.121 0.000 0.966 101 L HN -0.051 nan 8.230 nan 0.000 0.454 102 L N 2.405 123.519 121.223 -0.182 0.000 2.480 102 L HA 0.169 4.441 4.340 -0.114 0.000 0.243 102 L C -0.274 176.516 176.870 -0.133 0.000 1.315 102 L CA -0.306 54.440 54.840 -0.158 0.000 1.231 102 L CB -0.377 41.583 42.059 -0.164 0.000 1.444 102 L HN 0.027 nan 8.230 nan 0.000 0.409 103 V N -1.889 117.958 119.914 -0.112 0.000 3.130 103 V HA 0.515 4.567 4.120 -0.114 0.000 0.310 103 V C 0.149 176.211 176.094 -0.054 0.000 1.158 103 V CA -1.044 61.206 62.300 -0.085 0.000 1.029 103 V CB 2.037 33.810 31.823 -0.084 0.000 1.057 103 V HN -0.102 nan 8.190 nan 0.000 0.436 104 V N 3.245 123.141 119.914 -0.030 0.000 2.599 104 V HA 0.323 4.375 4.120 -0.114 0.000 0.300 104 V C 0.990 177.095 176.094 0.019 0.000 1.034 104 V CA 0.652 62.958 62.300 0.011 0.000 1.115 104 V CB 0.306 32.141 31.823 0.020 0.000 0.934 104 V HN 1.105 nan 8.190 nan 0.000 0.485 105 R N 1.703 122.231 120.500 0.048 0.000 2.583 105 R HA 0.220 4.492 4.340 -0.114 0.000 0.329 105 R C -0.030 176.298 176.300 0.046 0.000 1.166 105 R CA -0.430 55.703 56.100 0.056 0.000 1.264 105 R CB -0.056 30.298 30.300 0.091 0.000 1.324 105 R HN 0.639 nan 8.270 nan 0.000 0.684 106 T N -0.835 113.736 114.554 0.028 0.000 2.900 106 T HA 0.292 4.574 4.350 -0.114 0.000 0.307 106 T C -2.228 172.426 174.700 -0.078 0.000 1.065 106 T CA -1.548 60.550 62.100 -0.002 0.000 1.105 106 T CB 0.910 69.777 68.868 -0.003 0.000 0.979 106 T HN 0.021 nan 8.240 nan 0.000 0.544 107 P HA 0.230 nan 4.420 nan 0.000 0.264 107 P C 1.202 178.287 177.300 -0.359 0.000 1.183 107 P CA 1.304 64.213 63.100 -0.318 0.000 0.763 107 P CB 0.137 31.563 31.700 -0.457 0.000 0.807 108 G N 1.854 110.439 108.800 -0.359 0.000 2.225 108 G HA2 -0.258 3.634 3.960 -0.114 0.000 0.254 108 G HA3 -0.258 3.634 3.960 -0.114 0.000 0.254 108 G C 0.437 175.235 174.900 -0.169 0.000 0.988 108 G CA 0.356 45.281 45.100 -0.290 0.000 0.625 108 G HN 0.781 nan 8.290 nan 0.000 0.527 109 S N 0.558 116.183 115.700 -0.124 0.000 2.614 109 S HA 0.603 5.004 4.470 -0.114 0.000 0.265 109 S C -0.780 173.788 174.600 -0.053 0.000 1.303 109 S CA -0.440 57.715 58.200 -0.076 0.000 1.000 109 S CB 2.031 65.201 63.200 -0.050 0.000 0.935 109 S HN 0.016 nan 8.310 nan 0.000 0.551 110 P HA 0.015 nan 4.420 nan 0.000 0.215 110 P C 1.733 179.022 177.300 -0.019 0.000 1.153 110 P CA 1.579 64.660 63.100 -0.032 0.000 0.853 110 P CB -0.454 31.227 31.700 -0.033 0.000 0.788 111 G N -0.086 108.704 108.800 -0.017 0.000 2.418 111 G HA2 -0.312 3.580 3.960 -0.114 0.000 0.217 111 G HA3 -0.312 3.580 3.960 -0.114 0.000 0.217 111 G C 1.673 176.588 174.900 0.024 0.000 1.158 111 G CA 0.707 45.802 45.100 -0.009 0.000 0.771 111 G HN 0.278 nan 8.290 nan 0.000 0.545 112 N N 0.607 119.333 118.700 0.042 0.000 2.069 112 N HA -0.111 4.560 4.740 -0.114 0.000 0.191 112 N C 2.264 177.860 175.510 0.145 0.000 1.031 112 N CA 1.463 54.587 53.050 0.123 0.000 0.852 112 N CB -0.271 38.252 38.487 0.059 0.000 1.018 112 N HN 0.251 nan 8.380 nan 0.000 0.423 113 L N 1.720 122.975 121.223 0.053 0.000 2.046 113 L HA -0.134 4.137 4.340 -0.114 0.000 0.208 113 L C 2.368 179.246 176.870 0.013 0.000 1.077 113 L CA 1.680 56.536 54.840 0.027 0.000 0.747 113 L CB -0.775 41.278 42.059 -0.009 0.000 0.896 113 L HN 0.216 nan 8.230 nan 0.000 0.432 114 Q N -1.359 118.445 119.800 0.006 0.000 2.119 114 Q HA -0.152 4.120 4.340 -0.114 0.000 0.201 114 Q C 2.189 178.194 176.000 0.008 0.000 0.972 114 Q CA 1.749 57.551 55.803 -0.002 0.000 0.847 114 Q CB -0.210 28.516 28.738 -0.020 0.000 0.903 114 Q HN 0.458 nan 8.270 nan 0.000 0.433 115 V N 0.869 120.790 119.914 0.011 0.000 2.358 115 V HA -0.265 3.786 4.120 -0.114 0.000 0.246 115 V C 2.330 178.362 176.094 -0.103 0.000 1.047 115 V CA 1.871 64.174 62.300 0.005 0.000 1.035 115 V CB -0.581 31.280 31.823 0.063 0.000 0.658 115 V HN 0.336 nan 8.190 nan 0.000 0.452 116 R N 0.303 120.693 120.500 -0.182 0.000 2.096 116 R HA -0.211 4.061 4.340 -0.114 0.000 0.240 116 R C 2.364 178.530 176.300 -0.223 0.000 1.139 116 R CA 1.640 57.526 56.100 -0.356 0.000 0.952 116 R CB -0.148 30.064 30.300 -0.146 0.000 0.854 116 R HN 0.315 nan 8.270 nan 0.000 0.436 117 K N 0.084 120.425 120.400 -0.098 0.000 2.148 117 K HA -0.154 4.098 4.320 -0.114 0.000 0.204 117 K C 1.831 178.385 176.600 -0.077 0.000 1.050 117 K CA 1.078 57.318 56.287 -0.078 0.000 0.942 117 K CB -0.601 31.879 32.500 -0.034 0.000 0.724 117 K HN 0.246 nan 8.250 nan 0.000 0.446 118 F N 1.895 121.736 119.950 -0.181 0.000 2.102 118 F HA -0.135 4.338 4.527 -0.091 0.000 0.298 118 F C 1.913 177.560 175.800 -0.254 0.000 1.105 118 F CA 1.154 59.048 58.000 -0.178 0.000 1.239 118 F CB -0.280 38.631 39.000 -0.150 0.000 0.991 118 F HN -0.141 nan 8.300 nan 0.000 0.474 119 L N 0.181 121.158 121.223 -0.410 0.000 2.017 119 L HA -0.222 4.050 4.340 -0.114 0.000 0.208 119 L C 2.490 178.995 176.870 -0.608 0.000 1.073 119 L CA 1.882 56.309 54.840 -0.690 0.000 0.745 119 L CB -0.892 40.678 42.059 -0.814 0.000 0.894 119 L HN 0.180 nan 8.230 nan 0.000 0.432 120 E N 0.050 119.998 120.200 -0.420 0.000 2.058 120 E HA -0.246 4.036 4.350 -0.114 0.000 0.194 120 E C 2.273 178.697 176.600 -0.292 0.000 0.997 120 E CA 1.307 57.522 56.400 -0.309 0.000 0.801 120 E CB -0.186 29.391 29.700 -0.206 0.000 0.746 120 E HN 0.509 nan 8.360 nan 0.000 0.450 121 A N 0.661 123.311 122.820 -0.283 0.000 1.930 121 A HA -0.142 4.110 4.320 -0.114 0.000 0.217 121 A C 2.349 179.755 177.584 -0.298 0.000 1.175 121 A CA 1.701 53.597 52.037 -0.234 0.000 0.627 121 A CB -0.696 18.198 19.000 -0.177 0.000 0.815 121 A HN 0.169 nan 8.150 nan 0.000 0.443 122 T N 0.533 114.803 114.554 -0.472 0.000 2.746 122 T HA -0.083 4.199 4.350 -0.114 0.000 0.267 122 T C 1.806 176.268 174.700 -0.397 0.000 1.039 122 T CA 1.511 63.331 62.100 -0.466 0.000 1.142 122 T CB -0.375 68.055 68.868 -0.730 0.000 0.866 122 T HN 0.364 nan 8.240 nan 0.000 0.444 123 L N 0.365 121.313 121.223 -0.459 0.000 2.046 123 L HA -0.049 4.222 4.340 -0.114 0.000 0.208 123 L C 2.838 179.535 176.870 -0.289 0.000 1.077 123 L CA 1.328 55.889 54.840 -0.465 0.000 0.747 123 L CB -0.449 41.321 42.059 -0.483 0.000 0.896 123 L HN 0.127 nan 8.230 nan 0.000 0.432 124 R N -0.247 120.132 120.500 -0.202 0.000 2.152 124 R HA -0.127 4.145 4.340 -0.114 0.000 0.232 124 R C 2.516 178.778 176.300 -0.064 0.000 1.117 124 R CA 1.455 57.496 56.100 -0.097 0.000 0.981 124 R CB -0.379 29.864 30.300 -0.095 0.000 0.870 124 R HN 0.480 nan 8.270 nan 0.000 0.451 125 S N 0.639 116.279 115.700 -0.099 0.000 2.453 125 S HA -0.013 4.389 4.470 -0.114 0.000 0.231 125 S C 0.962 175.552 174.600 -0.017 0.000 1.005 125 S CA 0.132 58.298 58.200 -0.056 0.000 0.949 125 S CB -0.265 62.892 63.200 -0.072 0.000 0.774 125 S HN 0.117 nan 8.310 nan 0.000 0.510 126 L N 2.896 124.106 121.223 -0.022 0.000 2.499 126 L HA 0.097 4.369 4.340 -0.114 0.000 0.273 126 L C 2.144 179.088 176.870 0.122 0.000 1.195 126 L CA 0.220 55.094 54.840 0.057 0.000 0.882 126 L CB 0.331 42.430 42.059 0.067 0.000 1.133 126 L HN 0.401 nan 8.230 nan 0.000 0.483 127 T N -0.631 113.985 114.554 0.103 0.000 3.007 127 T HA -0.126 4.156 4.350 -0.114 0.000 0.270 127 T C 1.657 176.416 174.700 0.098 0.000 1.107 127 T CA 0.788 62.938 62.100 0.084 0.000 1.118 127 T CB -0.026 68.877 68.868 0.058 0.000 0.889 127 T HN 0.705 nan 8.240 nan 0.000 0.506 128 A N 1.385 124.294 122.820 0.149 0.000 2.076 128 A HA 0.395 4.646 4.320 -0.114 0.000 0.220 128 A C 1.952 179.569 177.584 0.055 0.000 1.160 128 A CA 1.020 53.109 52.037 0.086 0.000 0.653 128 A CB -1.399 17.633 19.000 0.052 0.000 0.801 128 A HN 1.704 nan 8.150 nan 0.000 0.455 129 G N -2.330 106.567 108.800 0.162 0.000 2.370 129 G HA2 -0.211 3.681 3.960 -0.114 0.000 0.268 129 G HA3 -0.211 3.681 3.960 -0.114 0.000 0.268 129 G C -0.294 174.693 174.900 0.145 0.000 1.122 129 G CA -0.160 45.014 45.100 0.124 0.000 0.963 129 G HN 0.431 nan 8.290 nan 0.000 0.500 130 W N 0.147 121.447 121.300 0.001 0.000 2.148 130 W HA 0.443 5.026 4.660 -0.127 0.000 0.347 130 W C 1.147 177.688 176.519 0.038 0.000 1.288 130 W CA -0.049 57.307 57.345 0.019 0.000 1.252 130 W CB 0.409 29.864 29.460 -0.007 0.000 1.156 130 W HN 0.347 nan 8.180 nan 0.000 0.580 131 H N 2.513 121.705 119.070 0.204 0.000 2.800 131 H HA 0.351 4.884 4.556 -0.038 0.000 0.291 131 H C -1.046 174.376 175.328 0.157 0.000 1.076 131 H CA -0.021 56.106 56.048 0.132 0.000 1.452 131 H CB 0.464 30.276 29.762 0.083 0.000 1.461 131 H HN 0.137 nan 8.280 nan 0.000 0.488 132 V N 7.226 127.038 119.914 -0.170 0.000 2.487 132 V HA 0.249 4.301 4.120 -0.114 0.000 0.298 132 V C -0.241 175.759 176.094 -0.158 0.000 1.028 132 V CA -0.654 61.602 62.300 -0.073 0.000 0.860 132 V CB 1.651 33.430 31.823 -0.073 0.000 0.991 132 V HN 0.865 nan 8.190 nan 0.000 0.427 133 E N 4.493 124.683 120.200 -0.016 0.000 2.383 133 E HA 0.670 4.952 4.350 -0.114 0.000 0.275 133 E C -1.618 175.027 176.600 0.075 0.000 0.918 133 E CA -1.061 55.350 56.400 0.019 0.000 0.764 133 E CB 2.831 32.594 29.700 0.105 0.000 1.252 133 E HN 0.384 nan 8.360 nan 0.000 0.449 134 L N 1.364 122.632 121.223 0.074 0.000 2.399 134 L HA 0.331 4.603 4.340 -0.114 0.000 0.266 134 L C -0.672 176.300 176.870 0.169 0.000 1.114 134 L CA 0.118 55.027 54.840 0.115 0.000 0.804 134 L CB 1.183 43.290 42.059 0.081 0.000 1.146 134 L HN 0.704 nan 8.230 nan 0.000 0.451 135 D N 5.165 125.706 120.400 0.234 0.000 2.458 135 D HA 0.380 4.952 4.640 -0.114 0.000 0.258 135 D C -2.684 173.824 176.300 0.348 0.000 1.134 135 D CA -1.954 52.230 54.000 0.307 0.000 0.915 135 D CB 0.801 41.823 40.800 0.370 0.000 1.028 135 D HN 0.205 nan 8.370 nan 0.000 0.508 136 P HA 0.428 nan 4.420 nan 0.000 0.286 136 P C -0.940 176.492 177.300 0.221 0.000 1.261 136 P CA -0.620 62.580 63.100 0.167 0.000 0.821 136 P CB 0.815 32.568 31.700 0.089 0.000 1.013 137 F N -2.192 117.719 119.950 -0.066 0.000 2.713 137 F HA 0.653 5.108 4.527 -0.120 0.000 0.311 137 F C -1.419 174.383 175.800 0.003 0.000 1.141 137 F CA -0.909 57.008 58.000 -0.137 0.000 0.939 137 F CB 0.657 39.298 39.000 -0.598 0.000 1.325 137 F HN 0.054 nan 8.300 nan 0.000 0.453 138 T N 1.685 116.308 114.554 0.116 0.000 2.829 138 T HA 0.857 5.139 4.350 -0.114 0.000 0.280 138 T C -0.688 174.161 174.700 0.248 0.000 0.999 138 T CA -0.353 61.789 62.100 0.070 0.000 0.983 138 T CB 1.423 70.313 68.868 0.037 0.000 0.968 138 T HN 1.012 nan 8.240 nan 0.000 0.446 139 A N 2.055 125.047 122.820 0.286 0.000 2.454 139 A HA 0.802 5.054 4.320 -0.114 0.000 0.302 139 A C -0.077 177.648 177.584 0.235 0.000 1.079 139 A CA -0.816 51.418 52.037 0.329 0.000 0.731 139 A CB 1.348 20.617 19.000 0.448 0.000 1.299 139 A HN 0.671 nan 8.150 nan 0.000 0.413 140 S N 0.824 116.651 115.700 0.211 0.000 2.549 140 S HA 0.554 4.955 4.470 -0.114 0.000 0.279 140 S C 0.531 175.272 174.600 0.234 0.000 1.321 140 S CA 0.417 58.719 58.200 0.170 0.000 1.054 140 S CB 0.512 63.800 63.200 0.147 0.000 0.899 140 S HN 1.214 nan 8.310 nan 0.000 0.497 141 T N -0.326 114.324 114.554 0.159 0.000 2.838 141 T HA 0.536 4.818 4.350 -0.114 0.000 0.292 141 T C -2.659 172.106 174.700 0.110 0.000 1.113 141 T CA -1.833 60.377 62.100 0.183 0.000 1.008 141 T CB 1.114 70.010 68.868 0.047 0.000 1.259 141 T HN 0.191 nan 8.240 nan 0.000 0.520 142 P HA 0.187 nan 4.420 nan 0.000 0.230 142 P C 1.011 178.238 177.300 -0.121 0.000 1.158 142 P CA 0.621 63.689 63.100 -0.054 0.000 0.769 142 P CB -0.102 31.523 31.700 -0.125 0.000 0.807 143 L N -2.283 118.894 121.223 -0.078 0.000 2.628 143 L HA 0.368 4.640 4.340 -0.114 0.000 0.229 143 L C 1.152 177.976 176.870 -0.076 0.000 1.137 143 L CA -0.022 54.760 54.840 -0.097 0.000 0.909 143 L CB -0.791 41.206 42.059 -0.103 0.000 1.137 143 L HN 0.071 nan 8.230 nan 0.000 0.470 144 G N 0.605 109.377 108.800 -0.047 0.000 2.660 144 G HA2 -0.168 3.724 3.960 -0.114 0.000 0.247 144 G HA3 -0.168 3.724 3.960 -0.114 0.000 0.247 144 G C -2.920 171.965 174.900 -0.025 0.000 1.328 144 G CA -1.162 43.919 45.100 -0.031 0.000 0.884 144 G HN -0.010 nan 8.290 nan 0.000 0.531 145 P HA 0.474 nan 4.420 nan 0.000 0.268 145 P C -0.284 176.961 177.300 -0.091 0.000 1.204 145 P CA -0.154 62.934 63.100 -0.020 0.000 0.768 145 P CB 1.268 32.960 31.700 -0.013 0.000 0.842 146 V N 3.390 123.226 119.914 -0.130 0.000 2.789 146 V HA 0.299 4.351 4.120 -0.114 0.000 0.311 146 V C -0.410 175.421 176.094 -0.439 0.000 1.073 146 V CA -0.677 61.410 62.300 -0.354 0.000 0.921 146 V CB 2.427 33.917 31.823 -0.554 0.000 1.009 146 V HN 0.372 nan 8.190 nan 0.000 0.426 147 D N 2.637 122.729 120.400 -0.514 0.000 2.210 147 D HA 0.618 5.189 4.640 -0.114 0.000 0.249 147 D C -0.792 175.023 176.300 -0.809 0.000 1.078 147 D CA 0.359 54.069 54.000 -0.484 0.000 0.875 147 D CB 1.237 41.854 40.800 -0.305 0.000 1.175 147 D HN 0.244 nan 8.370 nan 0.000 0.440 148 F N -0.111 119.436 119.950 -0.673 0.000 2.593 148 F HA 0.681 5.137 4.527 -0.119 0.000 0.320 148 F C 0.786 176.294 175.800 -0.487 0.000 1.060 148 F CA -0.885 56.716 58.000 -0.665 0.000 0.940 148 F CB 2.570 40.913 39.000 -1.094 0.000 1.268 148 F HN 0.277 nan 8.300 nan 0.000 0.475 149 G N 1.688 110.538 108.800 0.084 0.000 2.618 149 G HA2 0.288 4.179 3.960 -0.114 0.000 0.280 149 G HA3 0.288 4.179 3.960 -0.114 0.000 0.280 149 G C -1.716 173.421 174.900 0.394 0.000 1.458 149 G CA -0.816 44.408 45.100 0.206 0.000 1.224 149 G HN 0.428 nan 8.290 nan 0.000 0.576 150 N N 0.708 119.666 118.700 0.431 0.000 2.529 150 N HA 0.322 4.994 4.740 -0.114 0.000 0.278 150 N C -0.123 175.589 175.510 0.337 0.000 1.146 150 N CA -0.206 53.113 53.050 0.449 0.000 0.980 150 N CB 2.550 41.292 38.487 0.425 0.000 1.124 150 N HN 0.176 nan 8.380 nan 0.000 0.458 151 V N 2.226 122.329 119.914 0.315 0.000 2.370 151 V HA 0.262 4.313 4.120 -0.114 0.000 0.279 151 V C 0.126 176.367 176.094 0.245 0.000 1.029 151 V CA -0.673 61.738 62.300 0.185 0.000 0.870 151 V CB 1.420 33.253 31.823 0.016 0.000 0.984 151 V HN 0.294 nan 8.190 nan 0.000 0.451 152 V N 4.554 124.577 119.914 0.181 0.000 2.350 152 V HA 0.754 4.806 4.120 -0.114 0.000 0.285 152 V C 0.282 176.474 176.094 0.164 0.000 1.014 152 V CA -0.492 61.910 62.300 0.170 0.000 0.831 152 V CB 1.484 33.410 31.823 0.173 0.000 1.000 152 V HN 0.942 nan 8.190 nan 0.000 0.433 153 A N 3.526 126.446 122.820 0.168 0.000 2.304 153 A HA 0.818 5.069 4.320 -0.114 0.000 0.314 153 A C -0.011 177.804 177.584 0.385 0.000 1.187 153 A CA -0.440 51.745 52.037 0.247 0.000 0.810 153 A CB 1.021 20.061 19.000 0.067 0.000 1.183 153 A HN 0.672 nan 8.150 nan 0.000 0.487 154 T N 3.543 118.332 114.554 0.391 0.000 2.815 154 T HA 0.298 4.580 4.350 -0.114 0.000 0.289 154 T C 1.102 175.835 174.700 0.055 0.000 1.000 154 T CA -0.326 61.863 62.100 0.149 0.000 0.958 154 T CB 1.257 70.112 68.868 -0.021 0.000 0.944 154 T HN 0.606 nan 8.240 nan 0.000 0.442 155 L N 2.256 123.231 121.223 -0.414 0.000 1.994 155 L HA 0.143 4.415 4.340 -0.114 0.000 0.208 155 L C 0.551 177.184 176.870 -0.395 0.000 1.071 155 L CA 2.001 56.281 54.840 -0.933 0.000 0.745 155 L CB -0.003 41.214 42.059 -1.403 0.000 0.892 155 L HN 0.566 nan 8.230 nan 0.000 0.431 156 D N -1.148 119.104 120.400 -0.247 0.000 2.420 156 D HA 0.281 4.853 4.640 -0.114 0.000 0.255 156 D C -2.053 174.219 176.300 -0.045 0.000 1.185 156 D CA -2.386 51.544 54.000 -0.118 0.000 0.904 156 D CB 1.374 42.113 40.800 -0.101 0.000 1.102 156 D HN 0.046 nan 8.370 nan 0.000 0.534 157 P HA -0.053 nan 4.420 nan 0.000 0.228 157 P C 0.762 178.099 177.300 0.060 0.000 1.151 157 P CA 0.621 63.697 63.100 -0.040 0.000 0.770 157 P CB 0.373 31.951 31.700 -0.203 0.000 0.786 158 R N -0.206 120.316 120.500 0.037 0.000 2.200 158 R HA 0.240 4.512 4.340 -0.114 0.000 0.208 158 R C 1.278 177.618 176.300 0.067 0.000 1.033 158 R CA 0.341 56.466 56.100 0.041 0.000 1.000 158 R CB -0.986 29.317 30.300 0.006 0.000 0.906 158 R HN 0.081 nan 8.270 nan 0.000 0.462 159 A N 0.946 123.819 122.820 0.089 0.000 2.483 159 A HA 0.431 4.683 4.320 -0.114 0.000 0.238 159 A C 1.444 179.136 177.584 0.180 0.000 1.070 159 A CA 0.355 52.448 52.037 0.093 0.000 0.770 159 A CB 0.184 19.226 19.000 0.070 0.000 1.008 159 A HN 0.343 nan 8.150 nan 0.000 0.497 160 A N 2.127 125.013 122.820 0.110 0.000 1.902 160 A HA 0.037 4.289 4.320 -0.114 0.000 0.217 160 A C 1.378 179.062 177.584 0.168 0.000 1.181 160 A CA 1.277 53.389 52.037 0.125 0.000 0.623 160 A CB -0.119 18.905 19.000 0.040 0.000 0.818 160 A HN 0.764 nan 8.150 nan 0.000 0.443 161 R N -2.039 118.493 120.500 0.055 0.000 2.831 161 R HA 0.538 4.810 4.340 -0.114 0.000 0.266 161 R C -1.646 174.604 176.300 -0.083 0.000 1.051 161 R CA -0.434 55.596 56.100 -0.117 0.000 0.943 161 R CB 1.425 31.684 30.300 -0.070 0.000 1.228 161 R HN 0.708 nan 8.270 nan 0.000 0.467 162 H N -1.697 117.380 119.070 0.012 0.000 3.046 162 H HA 0.418 4.911 4.556 -0.104 0.000 0.363 162 H C -1.063 174.242 175.328 -0.039 0.000 1.203 162 H CA -0.985 55.052 56.048 -0.018 0.000 1.169 162 H CB 0.783 30.514 29.762 -0.053 0.000 1.851 162 H HN 0.326 nan 8.280 nan 0.000 0.546 163 L N 1.808 123.063 121.223 0.053 0.000 2.410 163 L HA 0.379 4.650 4.340 -0.114 0.000 0.273 163 L C -0.445 176.367 176.870 -0.096 0.000 1.144 163 L CA 0.755 55.498 54.840 -0.162 0.000 0.863 163 L CB 0.555 42.332 42.059 -0.470 0.000 1.140 163 L HN 0.883 nan 8.230 nan 0.000 0.463 164 T N 6.958 121.427 114.554 -0.141 0.000 2.770 164 T HA 0.545 4.827 4.350 -0.114 0.000 0.283 164 T C -0.267 174.171 174.700 -0.437 0.000 0.988 164 T CA -0.358 61.599 62.100 -0.239 0.000 0.957 164 T CB 0.585 69.333 68.868 -0.201 0.000 0.930 164 T HN 0.452 nan 8.240 nan 0.000 0.443 165 L N 2.712 123.688 121.223 -0.411 0.000 2.317 165 L HA 0.887 5.159 4.340 -0.114 0.000 0.281 165 L C 0.162 176.691 176.870 -0.568 0.000 1.024 165 L CA -0.954 53.610 54.840 -0.461 0.000 0.810 165 L CB 1.391 43.257 42.059 -0.322 0.000 1.240 165 L HN 0.681 nan 8.230 nan 0.000 0.427 166 A N 2.039 124.495 122.820 -0.607 0.000 2.515 166 A HA 0.935 5.187 4.320 -0.114 0.000 0.296 166 A C -0.767 176.621 177.584 -0.326 0.000 1.094 166 A CA -0.517 51.194 52.037 -0.543 0.000 0.718 166 A CB 1.872 20.444 19.000 -0.712 0.000 1.307 166 A HN 0.974 nan 8.150 nan 0.000 0.408 167 C N -0.744 118.424 119.300 -0.220 0.000 3.295 167 C HA 0.860 5.252 4.460 -0.114 0.000 0.341 167 C C -0.792 174.272 174.990 0.123 0.000 1.418 167 C CA -0.707 58.286 59.018 -0.041 0.000 1.240 167 C CB 0.513 28.192 27.740 -0.102 0.000 1.562 167 C HN 1.555 nan 8.230 nan 0.000 0.457 168 H N -0.731 118.420 119.070 0.135 0.000 2.457 168 H HA 0.653 5.141 4.556 -0.114 0.000 0.335 168 H C -0.110 175.358 175.328 0.235 0.000 1.115 168 H CA -0.304 55.853 56.048 0.180 0.000 1.219 168 H CB 0.894 30.745 29.762 0.149 0.000 1.471 168 H HN 0.895 nan 8.280 nan 0.000 0.491 169 Y N 1.077 121.492 120.300 0.192 0.000 2.458 169 Y HA 0.179 4.673 4.550 -0.093 0.000 0.254 169 Y C -0.163 175.827 175.900 0.149 0.000 1.120 169 Y CA -0.720 57.449 58.100 0.116 0.000 1.282 169 Y CB 0.044 38.602 38.460 0.163 0.000 1.109 169 Y HN 0.659 nan 8.280 nan 0.000 0.526 170 D N 2.076 122.384 120.400 -0.152 0.000 2.360 170 D HA 0.165 4.736 4.640 -0.114 0.000 0.242 170 D C -0.082 176.346 176.300 0.213 0.000 1.184 170 D CA 0.250 54.235 54.000 -0.024 0.000 0.930 170 D CB 1.622 42.415 40.800 -0.012 0.000 1.161 170 D HN 0.328 nan 8.370 nan 0.000 0.447 171 S N -0.757 115.054 115.700 0.185 0.000 2.578 171 S HA 0.364 4.765 4.470 -0.114 0.000 0.301 171 S C -0.155 174.603 174.600 0.263 0.000 1.091 171 S CA -1.139 57.240 58.200 0.300 0.000 1.032 171 S CB 2.049 65.400 63.200 0.251 0.000 1.064 171 S HN 0.582 nan 8.310 nan 0.000 0.508 172 K N 1.032 121.617 120.400 0.308 0.000 2.368 172 K HA 0.235 4.487 4.320 -0.114 0.000 0.282 172 K C -0.603 175.994 176.600 -0.006 0.000 1.035 172 K CA -0.652 55.603 56.287 -0.053 0.000 0.973 172 K CB 0.253 32.431 32.500 -0.535 0.000 0.957 172 K HN 0.623 nan 8.250 nan 0.000 0.474 173 L N 5.504 126.655 121.223 -0.120 0.000 2.367 173 L HA 0.317 4.589 4.340 -0.114 0.000 0.275 173 L C -1.331 175.395 176.870 -0.241 0.000 1.129 173 L CA 0.561 55.361 54.840 -0.067 0.000 0.839 173 L CB 0.059 42.071 42.059 -0.079 0.000 1.133 173 L HN 0.538 nan 8.230 nan 0.000 0.453 174 F N 4.433 124.318 119.950 -0.108 0.000 2.556 174 F HA 0.616 5.074 4.527 -0.115 0.000 0.327 174 F C -1.618 174.146 175.800 -0.061 0.000 1.059 174 F CA -1.855 56.080 58.000 -0.109 0.000 0.953 174 F CB 0.697 39.631 39.000 -0.109 0.000 1.227 174 F HN 0.460 nan 8.300 nan 0.000 0.478 175 P HA 0.098 nan 4.420 nan 0.000 0.267 175 P C -2.492 174.852 177.300 0.073 0.000 1.200 175 P CA -0.678 62.462 63.100 0.067 0.000 0.772 175 P CB -0.362 31.374 31.700 0.060 0.000 0.855 176 P HA 0.188 nan 4.420 nan 0.000 0.272 176 P C 0.675 177.989 177.300 0.024 0.000 1.223 176 P CA 0.279 63.395 63.100 0.026 0.000 0.784 176 P CB 0.429 32.134 31.700 0.008 0.000 0.923 177 G N -0.421 108.389 108.800 0.017 0.000 2.163 177 G HA2 -0.141 3.751 3.960 -0.114 0.000 0.213 177 G HA3 -0.141 3.751 3.960 -0.114 0.000 0.213 177 G C 0.211 175.116 174.900 0.008 0.000 0.991 177 G CA 0.013 45.120 45.100 0.011 0.000 0.653 177 G HN 0.674 nan 8.290 nan 0.000 0.518 178 S N -0.744 114.961 115.700 0.007 0.000 2.751 178 S HA 0.753 5.155 4.470 -0.114 0.000 0.310 178 S C 0.318 174.902 174.600 -0.027 0.000 1.128 178 S CA -0.090 58.102 58.200 -0.012 0.000 0.931 178 S CB 1.472 64.658 63.200 -0.024 0.000 1.177 178 S HN 0.372 nan 8.310 nan 0.000 0.530 179 T N 4.113 118.641 114.554 -0.045 0.000 2.902 179 T HA 0.205 4.486 4.350 -0.114 0.000 0.301 179 T C -2.344 172.321 174.700 -0.060 0.000 1.012 179 T CA -0.295 61.777 62.100 -0.047 0.000 1.151 179 T CB 0.017 68.853 68.868 -0.053 0.000 0.946 179 T HN 0.249 nan 8.240 nan 0.000 0.542 180 P HA 0.112 nan 4.420 nan 0.000 0.266 180 P C -0.769 176.518 177.300 -0.022 0.000 1.195 180 P CA -0.274 62.817 63.100 -0.015 0.000 0.768 180 P CB 0.270 31.962 31.700 -0.013 0.000 0.838 181 F N 4.427 124.281 119.950 -0.161 0.000 2.411 181 F HA 0.269 4.728 4.527 -0.115 0.000 0.355 181 F C 0.896 176.663 175.800 -0.055 0.000 1.117 181 F CA -0.282 57.611 58.000 -0.179 0.000 1.139 181 F CB 0.762 39.598 39.000 -0.274 0.000 1.120 181 F HN 0.126 nan 8.300 nan 0.000 0.493 182 V N 3.139 122.670 119.914 -0.639 0.000 3.477 182 V HA 0.403 4.455 4.120 -0.114 0.000 0.297 182 V C 0.904 176.629 176.094 -0.615 0.000 1.433 182 V CA 0.151 62.181 62.300 -0.451 0.000 1.052 182 V CB -0.266 31.402 31.823 -0.259 0.000 0.895 182 V HN 1.302 nan 8.190 nan 0.000 0.438 183 G N 1.257 109.298 108.800 -1.266 0.000 2.372 183 G HA2 -0.143 3.749 3.960 -0.114 0.000 0.290 183 G HA3 -0.143 3.749 3.960 -0.114 0.000 0.290 183 G C 0.961 175.690 174.900 -0.285 0.000 0.965 183 G CA 0.689 45.377 45.100 -0.686 0.000 1.263 183 G HN 1.422 nan 8.290 nan 0.000 0.498 184 A N 0.596 123.260 122.820 -0.260 0.000 1.877 184 A HA 0.052 4.304 4.320 -0.114 0.000 0.216 184 A C 2.673 180.199 177.584 -0.097 0.000 1.186 184 A CA 2.710 54.648 52.037 -0.165 0.000 0.620 184 A CB -0.663 18.256 19.000 -0.134 0.000 0.822 184 A HN 1.718 nan 8.150 nan 0.000 0.443 185 T N -3.530 111.006 114.554 -0.031 0.000 3.055 185 T HA 0.032 4.313 4.350 -0.114 0.000 0.265 185 T C 0.364 175.093 174.700 0.048 0.000 1.111 185 T CA 1.188 63.300 62.100 0.021 0.000 1.118 185 T CB -0.025 68.889 68.868 0.076 0.000 0.909 185 T HN 0.275 nan 8.240 nan 0.000 0.501 186 D N 0.509 120.948 120.400 0.065 0.000 2.552 186 D HA 0.348 4.920 4.640 -0.114 0.000 0.285 186 D C -0.748 175.610 176.300 0.096 0.000 1.206 186 D CA -0.503 53.613 54.000 0.193 0.000 0.826 186 D CB 0.386 41.411 40.800 0.376 0.000 1.179 186 D HN 0.095 nan 8.370 nan 0.000 0.508 187 S N 0.480 116.045 115.700 -0.224 0.000 2.617 187 S HA 0.377 4.779 4.470 -0.114 0.000 0.237 187 S C 1.232 175.749 174.600 -0.139 0.000 1.142 187 S CA 0.018 58.094 58.200 -0.207 0.000 1.167 187 S CB 0.969 63.966 63.200 -0.338 0.000 1.068 187 S HN 0.442 nan 8.310 nan 0.000 0.470 188 A N 0.823 123.578 122.820 -0.109 0.000 1.902 188 A HA -0.019 4.233 4.320 -0.114 0.000 0.217 188 A C 2.033 179.563 177.584 -0.089 0.000 1.181 188 A CA 1.606 53.588 52.037 -0.092 0.000 0.623 188 A CB -0.643 18.278 19.000 -0.132 0.000 0.818 188 A HN 0.427 nan 8.150 nan 0.000 0.443 189 V N 0.525 120.374 119.914 -0.107 0.000 2.295 189 V HA -0.169 3.882 4.120 -0.114 0.000 0.246 189 V C -0.077 175.985 176.094 -0.054 0.000 1.049 189 V CA 2.560 64.796 62.300 -0.107 0.000 1.024 189 V CB -1.493 30.268 31.823 -0.103 0.000 0.648 189 V HN 0.357 nan 8.190 nan 0.000 0.447 190 P HA -0.169 nan 4.420 nan 0.000 0.216 190 P C 1.863 179.155 177.300 -0.013 0.000 1.157 190 P CA 1.909 64.986 63.100 -0.038 0.000 0.880 190 P CB -0.219 31.456 31.700 -0.041 0.000 0.791 191 C N -0.744 118.581 119.300 0.042 0.000 2.413 191 C HA -0.090 4.302 4.460 -0.114 0.000 0.276 191 C C 2.928 178.009 174.990 0.152 0.000 1.236 191 C CA 1.357 60.496 59.018 0.201 0.000 1.735 191 C CB -1.846 26.028 27.740 0.224 0.000 2.031 191 C HN 0.239 nan 8.230 nan 0.000 0.474 192 A N 0.135 122.993 122.820 0.063 0.000 1.933 192 A HA -0.089 4.163 4.320 -0.114 0.000 0.218 192 A C 2.102 179.716 177.584 0.051 0.000 1.175 192 A CA 1.399 53.477 52.037 0.068 0.000 0.628 192 A CB -0.601 18.419 19.000 0.033 0.000 0.814 192 A HN 0.627 nan 8.150 nan 0.000 0.444 193 L N -0.525 120.713 121.223 0.025 0.000 2.012 193 L HA -0.215 4.056 4.340 -0.114 0.000 0.210 193 L C 2.574 179.436 176.870 -0.012 0.000 1.073 193 L CA 1.232 56.084 54.840 0.020 0.000 0.748 193 L CB -0.565 41.493 42.059 -0.003 0.000 0.891 193 L HN 0.393 nan 8.230 nan 0.000 0.431 194 L N -0.679 120.524 121.223 -0.033 0.000 2.046 194 L HA -0.240 4.031 4.340 -0.114 0.000 0.208 194 L C 2.538 179.350 176.870 -0.097 0.000 1.077 194 L CA 1.257 56.056 54.840 -0.068 0.000 0.747 194 L CB -0.550 41.427 42.059 -0.137 0.000 0.896 194 L HN 0.297 nan 8.230 nan 0.000 0.432 195 L N -0.322 120.803 121.223 -0.163 0.000 2.046 195 L HA -0.217 4.055 4.340 -0.114 0.000 0.208 195 L C 2.651 179.199 176.870 -0.537 0.000 1.077 195 L CA 1.198 55.718 54.840 -0.533 0.000 0.747 195 L CB -0.473 41.025 42.059 -0.935 0.000 0.896 195 L HN 0.255 nan 8.230 nan 0.000 0.432 196 E N 0.802 120.864 120.200 -0.231 0.000 2.072 196 E HA -0.183 4.099 4.350 -0.114 0.000 0.191 196 E C 2.163 178.797 176.600 0.056 0.000 0.985 196 E CA 1.276 57.733 56.400 0.094 0.000 0.801 196 E CB -0.264 29.583 29.700 0.245 0.000 0.750 196 E HN 0.364 nan 8.360 nan 0.000 0.452 197 L N -0.039 121.196 121.223 0.020 0.000 2.017 197 L HA -0.157 4.115 4.340 -0.114 0.000 0.208 197 L C 2.559 179.459 176.870 0.051 0.000 1.073 197 L CA 1.284 56.152 54.840 0.045 0.000 0.745 197 L CB -0.664 41.414 42.059 0.032 0.000 0.894 197 L HN 0.231 nan 8.230 nan 0.000 0.432 198 A N -0.525 122.291 122.820 -0.007 0.000 1.933 198 A HA -0.278 3.974 4.320 -0.114 0.000 0.218 198 A C 2.203 179.824 177.584 0.061 0.000 1.175 198 A CA 1.964 54.025 52.037 0.040 0.000 0.628 198 A CB -0.469 18.408 19.000 -0.205 0.000 0.814 198 A HN 0.426 nan 8.150 nan 0.000 0.444 199 Q N -0.232 119.571 119.800 0.005 0.000 2.049 199 Q HA 0.085 4.357 4.340 -0.114 0.000 0.198 199 Q C 2.067 178.129 176.000 0.104 0.000 0.971 199 Q CA 2.104 57.951 55.803 0.074 0.000 0.833 199 Q CB -0.635 28.192 28.738 0.148 0.000 0.896 199 Q HN 0.496 nan 8.270 nan 0.000 0.434 200 A N 0.030 122.915 122.820 0.108 0.000 1.933 200 A HA -0.074 4.177 4.320 -0.114 0.000 0.218 200 A C 1.694 179.332 177.584 0.089 0.000 1.175 200 A CA 1.327 53.423 52.037 0.099 0.000 0.628 200 A CB -0.487 18.574 19.000 0.102 0.000 0.814 200 A HN 0.433 nan 8.150 nan 0.000 0.444 201 L N -0.622 120.660 121.223 0.097 0.000 2.741 201 L HA 0.094 4.366 4.340 -0.114 0.000 0.237 201 L C 1.414 178.347 176.870 0.106 0.000 1.178 201 L CA 0.219 55.115 54.840 0.094 0.000 0.973 201 L CB 0.042 42.159 42.059 0.096 0.000 1.255 201 L HN 0.369 nan 8.230 nan 0.000 0.498 202 D N 0.685 121.154 120.400 0.116 0.000 2.117 202 D HA -0.204 4.367 4.640 -0.114 0.000 0.197 202 D C 2.174 178.528 176.300 0.089 0.000 0.987 202 D CA 1.465 55.545 54.000 0.135 0.000 0.829 202 D CB 0.219 41.096 40.800 0.129 0.000 0.961 202 D HN 0.271 nan 8.370 nan 0.000 0.460 203 L N -0.102 121.161 121.223 0.067 0.000 2.046 203 L HA -0.125 4.147 4.340 -0.114 0.000 0.208 203 L C 2.380 179.270 176.870 0.033 0.000 1.077 203 L CA 1.217 56.084 54.840 0.045 0.000 0.747 203 L CB -0.428 41.655 42.059 0.039 0.000 0.896 203 L HN 0.042 nan 8.230 nan 0.000 0.432 204 E N 0.315 120.537 120.200 0.037 0.000 2.072 204 E HA -0.171 4.111 4.350 -0.114 0.000 0.191 204 E C 2.247 178.854 176.600 0.012 0.000 0.985 204 E CA 1.001 57.416 56.400 0.025 0.000 0.801 204 E CB -0.236 29.483 29.700 0.032 0.000 0.750 204 E HN 0.364 nan 8.360 nan 0.000 0.452 205 L N 0.124 121.360 121.223 0.021 0.000 2.093 205 L HA -0.141 4.131 4.340 -0.114 0.000 0.208 205 L C 2.485 179.317 176.870 -0.065 0.000 1.085 205 L CA 1.060 55.886 54.840 -0.023 0.000 0.755 205 L CB -0.404 41.658 42.059 0.006 0.000 0.904 205 L HN 0.139 nan 8.230 nan 0.000 0.435 206 S N -0.095 115.590 115.700 -0.025 0.000 2.368 206 S HA -0.241 4.161 4.470 -0.114 0.000 0.225 206 S C 2.208 176.789 174.600 -0.032 0.000 1.030 206 S CA 1.460 59.639 58.200 -0.034 0.000 0.999 206 S CB -0.156 63.047 63.200 0.004 0.000 0.844 206 S HN 0.330 nan 8.310 nan 0.000 0.459 207 R N 0.420 120.910 120.500 -0.016 0.000 2.081 207 R HA -0.027 4.245 4.340 -0.114 0.000 0.235 207 R C 2.356 178.643 176.300 -0.023 0.000 1.131 207 R CA 1.368 57.459 56.100 -0.014 0.000 0.960 207 R CB -0.657 29.641 30.300 -0.003 0.000 0.856 207 R HN 0.444 nan 8.270 nan 0.000 0.436 208 A N 1.375 124.176 122.820 -0.031 0.000 1.902 208 A HA -0.217 4.034 4.320 -0.114 0.000 0.217 208 A C 2.098 179.653 177.584 -0.048 0.000 1.181 208 A CA 1.733 53.749 52.037 -0.035 0.000 0.623 208 A CB -0.493 18.485 19.000 -0.037 0.000 0.818 208 A HN 0.428 nan 8.150 nan 0.000 0.443 209 K N -0.185 120.171 120.400 -0.074 0.000 2.057 209 K HA -0.122 4.130 4.320 -0.114 0.000 0.206 209 K C 1.968 178.536 176.600 -0.052 0.000 1.050 209 K CA 1.493 57.729 56.287 -0.084 0.000 0.935 209 K CB -0.169 32.253 32.500 -0.130 0.000 0.715 209 K HN 0.370 nan 8.250 nan 0.000 0.439 210 K N 0.439 120.815 120.400 -0.041 0.000 2.147 210 K HA -0.145 4.107 4.320 -0.114 0.000 0.205 210 K C 1.868 178.457 176.600 -0.020 0.000 1.049 210 K CA 1.354 57.626 56.287 -0.025 0.000 0.936 210 K CB 0.046 32.536 32.500 -0.017 0.000 0.722 210 K HN 0.359 nan 8.250 nan 0.000 0.446 211 Q N -0.307 119.480 119.800 -0.020 0.000 2.444 211 Q HA 0.120 4.392 4.340 -0.114 0.000 0.206 211 Q C 0.212 176.202 176.000 -0.016 0.000 0.948 211 Q CA 0.285 56.079 55.803 -0.015 0.000 0.946 211 Q CB 0.355 29.085 28.738 -0.013 0.000 1.027 211 Q HN 0.308 nan 8.270 nan 0.000 0.513 212 A N 0.403 123.211 122.820 -0.020 0.000 2.739 212 A HA -0.181 4.071 4.320 -0.114 0.000 0.296 212 A C 0.538 178.113 177.584 -0.014 0.000 1.488 212 A CA 0.318 52.344 52.037 -0.018 0.000 0.746 212 A CB -2.026 16.966 19.000 -0.013 0.000 1.047 212 A HN 0.521 nan 8.150 nan 0.000 0.477 213 A N 0.577 123.386 122.820 -0.018 0.000 2.565 213 A HA 0.457 4.708 4.320 -0.114 0.000 0.237 213 A C 0.089 177.672 177.584 -0.002 0.000 1.053 213 A CA -0.081 51.949 52.037 -0.011 0.000 0.755 213 A CB 0.077 19.069 19.000 -0.015 0.000 0.980 213 A HN 0.659 nan 8.150 nan 0.000 0.506 214 P HA 0.055 nan 4.420 nan 0.000 0.241 214 P C -0.216 177.102 177.300 0.029 0.000 1.191 214 P CA 0.590 63.700 63.100 0.015 0.000 0.771 214 P CB 0.099 31.806 31.700 0.011 0.000 0.929 215 V N 0.116 120.050 119.914 0.032 0.000 2.378 215 V HA 0.306 4.358 4.120 -0.114 0.000 0.288 215 V C 0.557 176.682 176.094 0.052 0.000 1.016 215 V CA -0.293 62.043 62.300 0.059 0.000 0.840 215 V CB 1.477 33.351 31.823 0.085 0.000 0.994 215 V HN -0.003 nan 8.190 nan 0.000 0.431 216 T N 4.118 118.708 114.554 0.060 0.000 2.892 216 T HA 0.741 5.023 4.350 -0.114 0.000 0.280 216 T C -0.985 173.721 174.700 0.010 0.000 1.004 216 T CA -0.417 61.682 62.100 -0.002 0.000 0.950 216 T CB 1.376 70.217 68.868 -0.045 0.000 1.309 216 T HN 0.395 nan 8.240 nan 0.000 0.592 217 L N 1.866 123.029 121.223 -0.099 0.000 2.346 217 L HA 0.641 4.913 4.340 -0.114 0.000 0.274 217 L C -0.724 176.111 176.870 -0.059 0.000 1.007 217 L CA -0.360 54.445 54.840 -0.058 0.000 0.818 217 L CB 1.695 43.742 42.059 -0.021 0.000 1.284 217 L HN 0.715 nan 8.230 nan 0.000 0.424 218 Q N 4.042 123.823 119.800 -0.032 0.000 2.347 218 Q HA 0.663 4.935 4.340 -0.114 0.000 0.271 218 Q C -2.096 173.885 176.000 -0.031 0.000 1.064 218 Q CA -0.679 55.090 55.803 -0.057 0.000 0.800 218 Q CB 1.857 30.327 28.738 -0.447 0.000 1.304 218 Q HN 0.748 nan 8.270 nan 0.000 0.438 219 L N 4.650 125.882 121.223 0.015 0.000 2.333 219 L HA 0.551 4.823 4.340 -0.114 0.000 0.280 219 L C -0.943 175.787 176.870 -0.234 0.000 1.004 219 L CA -0.762 53.953 54.840 -0.208 0.000 0.820 219 L CB 1.551 43.476 42.059 -0.223 0.000 1.247 219 L HN 0.525 nan 8.230 nan 0.000 0.416 220 L N 3.547 124.528 121.223 -0.405 0.000 2.333 220 L HA 0.506 4.778 4.340 -0.114 0.000 0.280 220 L C -1.109 175.522 176.870 -0.398 0.000 1.004 220 L CA -0.314 54.393 54.840 -0.222 0.000 0.820 220 L CB 1.561 43.527 42.059 -0.155 0.000 1.247 220 L HN 0.419 nan 8.230 nan 0.000 0.416 221 F N 4.106 124.099 119.950 0.072 0.000 2.325 221 F HA 0.446 4.909 4.527 -0.106 0.000 0.369 221 F C 0.030 176.060 175.800 0.383 0.000 1.095 221 F CA -0.488 57.620 58.000 0.181 0.000 1.082 221 F CB 0.938 39.979 39.000 0.068 0.000 1.289 221 F HN 0.218 nan 8.300 nan 0.000 0.462 222 L N 2.900 124.394 121.223 0.451 0.000 2.326 222 L HA 0.364 4.635 4.340 -0.114 0.000 0.278 222 L C 0.080 177.123 176.870 0.288 0.000 1.092 222 L CA -0.489 54.589 54.840 0.397 0.000 0.810 222 L CB 0.744 43.000 42.059 0.328 0.000 1.153 222 L HN 0.446 nan 8.230 nan 0.000 0.439 223 D N 1.269 121.806 120.400 0.228 0.000 2.340 223 D HA 0.374 4.946 4.640 -0.114 0.000 0.251 223 D C 0.898 177.312 176.300 0.190 0.000 1.080 223 D CA 0.562 54.550 54.000 -0.021 0.000 0.971 223 D CB 1.627 42.494 40.800 0.111 0.000 1.137 223 D HN 0.686 nan 8.370 nan 0.000 0.475 224 G N 1.946 110.880 108.800 0.224 0.000 2.225 224 G HA2 -0.307 3.585 3.960 -0.114 0.000 0.267 224 G HA3 -0.307 3.585 3.960 -0.114 0.000 0.267 224 G C 0.960 176.009 174.900 0.248 0.000 1.024 224 G CA 0.793 46.112 45.100 0.365 0.000 0.784 224 G HN 0.592 nan 8.290 nan 0.000 0.507 225 E N 0.128 120.392 120.200 0.105 0.000 2.077 225 E HA -0.108 4.174 4.350 -0.114 0.000 0.193 225 E C 0.979 177.565 176.600 -0.023 0.000 0.989 225 E CA 1.015 57.404 56.400 -0.019 0.000 0.800 225 E CB 0.016 29.567 29.700 -0.248 0.000 0.746 225 E HN 0.670 nan 8.360 nan 0.000 0.452 226 E N 0.446 120.630 120.200 -0.028 0.000 2.366 226 E HA 0.294 4.575 4.350 -0.114 0.000 0.266 226 E C -0.364 176.290 176.600 0.090 0.000 1.051 226 E CA -0.090 56.306 56.400 -0.007 0.000 0.884 226 E CB 1.098 30.767 29.700 -0.051 0.000 1.006 226 E HN 0.225 nan 8.360 nan 0.000 0.417 227 A N 2.693 125.545 122.820 0.053 0.000 2.498 227 A HA 0.047 4.299 4.320 -0.114 0.000 0.239 227 A C 1.140 178.765 177.584 0.068 0.000 1.068 227 A CA 0.015 52.112 52.037 0.101 0.000 0.766 227 A CB 0.103 19.135 19.000 0.053 0.000 1.003 227 A HN 0.675 nan 8.150 nan 0.000 0.497 228 L N 0.774 122.087 121.223 0.149 0.000 2.270 228 L HA 0.060 4.331 4.340 -0.114 0.000 0.210 228 L C 1.281 178.140 176.870 -0.018 0.000 1.104 228 L CA 0.974 55.841 54.840 0.045 0.000 0.804 228 L CB -0.049 42.043 42.059 0.055 0.000 0.937 228 L HN 0.606 nan 8.230 nan 0.000 0.450 229 K N -0.346 120.084 120.400 0.050 0.000 2.665 229 K HA 0.168 4.420 4.320 -0.114 0.000 0.194 229 K C -0.448 176.267 176.600 0.191 0.000 1.135 229 K CA -0.045 56.273 56.287 0.052 0.000 1.089 229 K CB 0.836 33.318 32.500 -0.031 0.000 0.817 229 K HN 0.062 nan 8.250 nan 0.000 0.506 230 E N 0.272 120.545 120.200 0.123 0.000 2.269 230 E HA -0.245 4.036 4.350 -0.114 0.000 0.223 230 E C -0.741 175.990 176.600 0.218 0.000 1.244 230 E CA 0.376 56.852 56.400 0.127 0.000 0.713 230 E CB -0.890 28.847 29.700 0.061 0.000 1.178 230 E HN 0.405 nan 8.360 nan 0.000 0.370 231 W N 1.312 122.613 121.300 0.001 0.000 1.919 231 W HA 0.357 4.948 4.660 -0.115 0.000 0.347 231 W C 0.807 177.331 176.519 0.007 0.000 0.698 231 W CA 0.735 58.086 57.345 0.009 0.000 2.240 231 W CB 0.016 29.489 29.460 0.021 0.000 2.021 231 W HN 0.458 nan 8.180 nan 0.000 0.527 232 G N 2.505 111.237 108.800 -0.113 0.000 2.796 232 G HA2 -0.271 3.621 3.960 -0.114 0.000 0.571 232 G HA3 -0.271 3.621 3.960 -0.114 0.000 0.571 232 G C -1.638 173.231 174.900 -0.051 0.000 1.370 232 G CA -0.544 44.483 45.100 -0.121 0.000 0.856 232 G HN 0.065 nan 8.290 nan 0.000 0.538 233 P HA 0.046 nan 4.420 nan 0.000 0.223 233 P C 1.278 178.524 177.300 -0.090 0.000 1.151 233 P CA 1.113 64.175 63.100 -0.063 0.000 0.787 233 P CB 0.111 31.775 31.700 -0.061 0.000 0.788 234 K N -0.288 120.065 120.400 -0.079 0.000 2.404 234 K HA 0.043 4.295 4.320 -0.114 0.000 0.194 234 K C 0.274 176.761 176.600 -0.189 0.000 1.023 234 K CA 0.252 56.465 56.287 -0.124 0.000 1.094 234 K CB -0.260 32.209 32.500 -0.052 0.000 0.841 234 K HN 0.104 nan 8.250 nan 0.000 0.523 235 D N 1.800 122.146 120.400 -0.088 0.000 2.639 235 D HA 0.105 4.677 4.640 -0.114 0.000 0.233 235 D C -0.958 175.265 176.300 -0.129 0.000 1.161 235 D CA -0.148 53.841 54.000 -0.018 0.000 1.003 235 D CB -0.063 40.868 40.800 0.219 0.000 1.034 235 D HN 0.077 nan 8.370 nan 0.000 0.514 236 S N 0.644 116.043 115.700 -0.502 0.000 2.622 236 S HA 0.260 4.662 4.470 -0.114 0.000 0.275 236 S C -0.152 174.194 174.600 -0.423 0.000 1.112 236 S CA -0.946 57.084 58.200 -0.282 0.000 0.837 236 S CB 0.151 63.279 63.200 -0.120 0.000 1.082 236 S HN 0.321 nan 8.310 nan 0.000 0.456 237 L N 0.500 121.622 121.223 -0.169 0.000 3.717 237 L HA -0.272 4.000 4.340 -0.114 0.000 0.414 237 L C 0.734 177.521 176.870 -0.138 0.000 1.228 237 L CA 0.607 55.383 54.840 -0.107 0.000 0.918 237 L CB -2.494 39.500 42.059 -0.109 0.000 1.865 237 L HN 0.850 nan 8.230 nan 0.000 0.922 238 Y N 0.341 120.564 120.300 -0.128 0.000 2.114 238 Y HA -0.158 4.323 4.550 -0.115 0.000 0.284 238 Y C 2.458 178.328 175.900 -0.050 0.000 1.143 238 Y CA 2.055 60.004 58.100 -0.253 0.000 1.135 238 Y CB -0.427 37.522 38.460 -0.853 0.000 0.980 238 Y HN 0.371 nan 8.280 nan 0.000 0.499 239 G N -0.629 108.314 108.800 0.238 0.000 2.404 239 G HA2 -0.265 3.626 3.960 -0.114 0.000 0.215 239 G HA3 -0.265 3.626 3.960 -0.114 0.000 0.215 239 G C 1.840 176.883 174.900 0.240 0.000 1.174 239 G CA 1.339 46.660 45.100 0.369 0.000 0.780 239 G HN 0.479 nan 8.290 nan 0.000 0.537 240 S N 0.589 116.405 115.700 0.193 0.000 2.383 240 S HA -0.033 4.369 4.470 -0.114 0.000 0.227 240 S C 2.236 176.797 174.600 -0.065 0.000 1.026 240 S CA 0.992 59.309 58.200 0.195 0.000 0.981 240 S CB -0.326 63.035 63.200 0.268 0.000 0.818 240 S HN 0.407 nan 8.310 nan 0.000 0.472 241 R N 0.290 120.722 120.500 -0.115 0.000 2.081 241 R HA -0.089 4.183 4.340 -0.114 0.000 0.235 241 R C 2.602 178.747 176.300 -0.259 0.000 1.131 241 R CA 1.582 57.551 56.100 -0.218 0.000 0.960 241 R CB -0.655 29.531 30.300 -0.190 0.000 0.856 241 R HN 0.612 nan 8.270 nan 0.000 0.436 242 H N 0.628 119.482 119.070 -0.359 0.000 2.321 242 H HA -0.119 4.367 4.556 -0.117 0.000 0.300 242 H C 2.003 177.136 175.328 -0.324 0.000 1.087 242 H CA 1.591 57.324 56.048 -0.526 0.000 1.319 242 H CB 0.113 29.101 29.762 -1.290 0.000 1.379 242 H HN 0.093 nan 8.280 nan 0.000 0.501 243 L N 1.097 122.255 121.223 -0.108 0.000 2.109 243 L HA 0.009 4.281 4.340 -0.114 0.000 0.207 243 L C 2.682 179.484 176.870 -0.115 0.000 1.086 243 L CA 1.821 56.672 54.840 0.019 0.000 0.760 243 L CB -1.060 41.172 42.059 0.289 0.000 0.910 243 L HN 0.294 nan 8.230 nan 0.000 0.437 244 A N -0.964 121.615 122.820 -0.403 0.000 1.902 244 A HA -0.265 3.986 4.320 -0.114 0.000 0.217 244 A C 2.261 179.618 177.584 -0.379 0.000 1.181 244 A CA 1.706 53.336 52.037 -0.678 0.000 0.623 244 A CB -0.694 17.572 19.000 -1.223 0.000 0.818 244 A HN 0.539 nan 8.150 nan 0.000 0.443 245 Q N -0.501 119.077 119.800 -0.371 0.000 2.084 245 Q HA -0.140 4.132 4.340 -0.114 0.000 0.202 245 Q C 1.854 177.694 176.000 -0.265 0.000 0.978 245 Q CA 1.828 57.449 55.803 -0.304 0.000 0.844 245 Q CB -0.586 27.956 28.738 -0.325 0.000 0.898 245 Q HN 0.518 nan 8.270 nan 0.000 0.426 246 L N -0.421 120.608 121.223 -0.324 0.000 2.017 246 L HA -0.086 4.186 4.340 -0.114 0.000 0.208 246 L C 2.142 178.963 176.870 -0.083 0.000 1.073 246 L CA 1.902 56.612 54.840 -0.217 0.000 0.745 246 L CB -0.478 41.453 42.059 -0.212 0.000 0.894 246 L HN 0.332 nan 8.230 nan 0.000 0.432 247 M N -0.881 118.694 119.600 -0.042 0.000 2.159 247 M HA -0.223 4.189 4.480 -0.114 0.000 0.263 247 M C 2.183 178.483 176.300 0.000 0.000 1.063 247 M CA 1.937 57.253 55.300 0.027 0.000 1.110 247 M CB -0.469 32.201 32.600 0.116 0.000 1.374 247 M HN 0.407 nan 8.290 nan 0.000 0.411 248 E N 0.301 120.471 120.200 -0.051 0.000 2.204 248 E HA -0.185 4.096 4.350 -0.114 0.000 0.195 248 E C 1.738 178.317 176.600 -0.035 0.000 0.990 248 E CA 1.575 57.945 56.400 -0.049 0.000 0.821 248 E CB 0.107 29.752 29.700 -0.092 0.000 0.750 248 E HN 0.491 nan 8.360 nan 0.000 0.477 249 S N -0.458 115.216 115.700 -0.043 0.000 2.575 249 S HA 0.152 4.554 4.470 -0.114 0.000 0.215 249 S C 0.690 175.289 174.600 -0.001 0.000 0.966 249 S CA -0.418 57.765 58.200 -0.029 0.000 0.911 249 S CB -0.003 63.168 63.200 -0.049 0.000 0.780 249 S HN 0.154 nan 8.310 nan 0.000 0.514 250 I N 3.316 123.896 120.570 0.016 0.000 2.354 250 I HA 0.421 4.523 4.170 -0.114 0.000 0.292 250 I C -2.530 173.625 176.117 0.063 0.000 0.989 250 I CA -2.918 58.407 61.300 0.041 0.000 1.188 250 I CB 1.931 39.963 38.000 0.054 0.000 1.342 250 I HN -0.000 nan 8.210 nan 0.000 0.457 251 P HA 0.117 nan 4.420 nan 0.000 0.269 251 P C -1.166 176.216 177.300 0.137 0.000 1.215 251 P CA 0.178 63.321 63.100 0.072 0.000 0.780 251 P CB 0.600 32.324 31.700 0.040 0.000 0.898 252 H N -0.413 118.664 119.070 0.013 0.000 3.012 252 H HA 0.524 5.012 4.556 -0.113 0.000 0.367 252 H C -1.243 174.088 175.328 0.005 0.000 1.211 252 H CA -0.563 55.493 56.048 0.014 0.000 1.139 252 H CB 1.731 31.508 29.762 0.025 0.000 1.838 252 H HN 0.192 nan 8.280 nan 0.000 0.550 253 S N 3.802 119.073 115.700 -0.716 0.000 2.433 253 S HA 0.295 4.696 4.470 -0.114 0.000 0.310 253 S C -1.799 172.555 174.600 -0.410 0.000 1.097 253 S CA -1.532 56.423 58.200 -0.409 0.000 1.103 253 S CB 0.938 63.962 63.200 -0.293 0.000 0.992 253 S HN 0.681 nan 8.310 nan 0.000 0.469 254 P HA 0.190 nan 4.420 nan 0.000 0.224 254 P C 1.167 178.455 177.300 -0.020 0.000 1.157 254 P CA 1.005 64.063 63.100 -0.070 0.000 0.799 254 P CB -0.352 31.330 31.700 -0.030 0.000 0.809 255 G N 1.707 110.540 108.800 0.056 0.000 2.583 255 G HA2 -0.244 3.648 3.960 -0.114 0.000 0.292 255 G HA3 -0.244 3.648 3.960 -0.114 0.000 0.292 255 G C -1.589 173.342 174.900 0.052 0.000 1.203 255 G CA 0.661 45.822 45.100 0.102 0.000 0.987 255 G HN 0.224 nan 8.290 nan 0.000 0.554 256 P HA 0.186 nan 4.420 nan 0.000 0.245 256 P C 0.859 178.195 177.300 0.060 0.000 1.203 256 P CA 1.997 65.118 63.100 0.036 0.000 0.792 256 P CB 0.308 32.019 31.700 0.018 0.000 0.997 257 T N -4.026 110.571 114.554 0.072 0.000 2.910 257 T HA 0.400 4.682 4.350 -0.114 0.000 0.287 257 T C 1.215 175.979 174.700 0.107 0.000 1.050 257 T CA -0.816 61.333 62.100 0.082 0.000 1.011 257 T CB 1.835 70.727 68.868 0.039 0.000 1.195 257 T HN -0.328 nan 8.240 nan 0.000 0.540 258 R N -0.075 120.478 120.500 0.089 0.000 2.193 258 R HA 0.021 4.293 4.340 -0.114 0.000 0.229 258 R C 2.062 178.393 176.300 0.051 0.000 1.110 258 R CA 0.568 56.688 56.100 0.034 0.000 0.988 258 R CB -0.800 29.527 30.300 0.044 0.000 0.871 258 R HN 0.645 nan 8.270 nan 0.000 0.458 259 I N 1.058 121.669 120.570 0.068 0.000 2.208 259 I HA -0.259 3.843 4.170 -0.114 0.000 0.245 259 I C 1.662 177.810 176.117 0.052 0.000 1.097 259 I CA 1.521 62.874 61.300 0.088 0.000 1.363 259 I CB -0.753 37.275 38.000 0.047 0.000 1.051 259 I HN 0.090 nan 8.210 nan 0.000 0.413 260 Q N 0.359 120.178 119.800 0.031 0.000 2.436 260 Q HA 0.081 4.353 4.340 -0.114 0.000 0.209 260 Q C 2.126 178.113 176.000 -0.022 0.000 0.965 260 Q CA 0.986 56.799 55.803 0.018 0.000 0.910 260 Q CB -0.345 28.412 28.738 0.031 0.000 0.980 260 Q HN 0.500 nan 8.270 nan 0.000 0.491 261 A N 0.158 122.926 122.820 -0.086 0.000 2.119 261 A HA 0.016 4.268 4.320 -0.114 0.000 0.217 261 A C 0.704 177.974 177.584 -0.523 0.000 1.153 261 A CA 0.241 52.100 52.037 -0.296 0.000 0.692 261 A CB -0.217 18.478 19.000 -0.508 0.000 0.799 261 A HN 0.301 nan 8.150 nan 0.000 0.458 262 I N 0.530 120.954 120.570 -0.244 0.000 2.347 262 I HA 0.039 4.141 4.170 -0.114 0.000 0.294 262 I C 1.276 177.368 176.117 -0.042 0.000 1.090 262 I CA -0.014 61.217 61.300 -0.116 0.000 1.314 262 I CB 0.932 38.991 38.000 0.099 0.000 1.423 262 I HN 0.406 nan 8.210 nan 0.000 0.503 263 E N 5.552 125.725 120.200 -0.045 0.000 2.158 263 E HA -0.032 4.250 4.350 -0.114 0.000 0.191 263 E C -0.115 176.539 176.600 0.089 0.000 0.982 263 E CA 0.690 57.116 56.400 0.045 0.000 0.823 263 E CB 0.511 30.269 29.700 0.097 0.000 0.766 263 E HN 0.467 nan 8.360 nan 0.000 0.468 264 L N -0.179 121.067 121.223 0.039 0.000 2.549 264 L HA 0.358 4.630 4.340 -0.114 0.000 0.259 264 L C -2.025 174.852 176.870 0.011 0.000 0.934 264 L CA -0.617 54.236 54.840 0.022 0.000 0.865 264 L CB 1.737 43.730 42.059 -0.110 0.000 1.352 264 L HN -0.053 nan 8.230 nan 0.000 0.410 265 F N 6.127 126.008 119.950 -0.115 0.000 2.375 265 F HA 0.621 5.080 4.527 -0.113 0.000 0.361 265 F C -0.458 175.257 175.800 -0.142 0.000 1.117 265 F CA -0.488 57.413 58.000 -0.166 0.000 1.037 265 F CB 1.143 40.026 39.000 -0.194 0.000 1.192 265 F HN 0.583 nan 8.300 nan 0.000 0.452 266 M N 8.488 127.912 119.600 -0.293 0.000 2.066 266 M HA 0.392 4.804 4.480 -0.114 0.000 0.340 266 M C -1.982 174.139 176.300 -0.299 0.000 1.053 266 M CA -1.134 54.040 55.300 -0.210 0.000 0.983 266 M CB 1.010 33.444 32.600 -0.277 0.000 1.520 266 M HN 0.632 nan 8.290 nan 0.000 0.428 267 L N 6.524 127.698 121.223 -0.081 0.000 2.272 267 L HA 0.523 4.795 4.340 -0.114 0.000 0.289 267 L C -1.737 175.150 176.870 0.028 0.000 1.032 267 L CA -0.275 54.548 54.840 -0.029 0.000 0.810 267 L CB 1.140 43.315 42.059 0.195 0.000 1.205 267 L HN 0.655 nan 8.230 nan 0.000 0.422 268 L N 5.418 126.613 121.223 -0.046 0.000 2.275 268 L HA 0.623 4.895 4.340 -0.114 0.000 0.288 268 L C -0.462 176.432 176.870 0.040 0.000 1.046 268 L CA 0.103 54.919 54.840 -0.040 0.000 0.805 268 L CB 1.306 43.305 42.059 -0.100 0.000 1.193 268 L HN 0.599 nan 8.230 nan 0.000 0.426 269 D N 2.899 123.338 120.400 0.064 0.000 2.837 269 D HA 0.448 5.020 4.640 -0.114 0.000 0.220 269 D C -0.481 175.863 176.300 0.074 0.000 1.236 269 D CA -0.421 53.647 54.000 0.113 0.000 0.838 269 D CB 1.624 42.548 40.800 0.207 0.000 1.647 269 D HN 0.390 nan 8.370 nan 0.000 0.486 270 L N 1.908 123.180 121.223 0.081 0.000 3.632 270 L HA -0.225 4.047 4.340 -0.114 0.000 0.510 270 L C -0.851 176.064 176.870 0.075 0.000 1.299 270 L CA 0.438 55.315 54.840 0.062 0.000 0.829 270 L CB -1.656 40.372 42.059 -0.052 0.000 1.559 270 L HN 0.320 nan 8.230 nan 0.000 0.857 271 L N -0.492 120.769 121.223 0.063 0.000 2.354 271 L HA 0.820 5.092 4.340 -0.114 0.000 0.269 271 L C 1.152 178.040 176.870 0.030 0.000 1.005 271 L CA 0.133 55.010 54.840 0.061 0.000 0.819 271 L CB 1.790 43.874 42.059 0.041 0.000 1.311 271 L HN 0.332 nan 8.230 nan 0.000 0.423 272 G N 1.085 109.901 108.800 0.027 0.000 2.255 272 G HA2 -0.148 3.744 3.960 -0.114 0.000 0.196 272 G HA3 -0.148 3.744 3.960 -0.114 0.000 0.196 272 G C 0.237 175.180 174.900 0.072 0.000 0.998 272 G CA -0.095 45.027 45.100 0.037 0.000 0.656 272 G HN 0.892 nan 8.290 nan 0.000 0.490 273 A N 1.620 124.471 122.820 0.053 0.000 2.366 273 A HA 0.712 4.964 4.320 -0.114 0.000 0.249 273 A C -1.383 176.223 177.584 0.036 0.000 1.084 273 A CA -0.510 51.563 52.037 0.059 0.000 0.794 273 A CB 0.192 19.218 19.000 0.042 0.000 1.034 273 A HN 0.263 nan 8.150 nan 0.000 0.491 274 P HA 0.101 nan 4.420 nan 0.000 0.271 274 P C -0.639 176.609 177.300 -0.088 0.000 1.218 274 P CA 0.001 63.048 63.100 -0.089 0.000 0.780 274 P CB 0.037 31.610 31.700 -0.212 0.000 0.901 275 N N -1.356 117.303 118.700 -0.068 0.000 2.727 275 N HA -0.121 4.551 4.740 -0.114 0.000 0.251 275 N C -2.062 173.363 175.510 -0.143 0.000 1.040 275 N CA -0.147 52.871 53.050 -0.054 0.000 0.712 275 N CB -1.441 37.003 38.487 -0.072 0.000 0.912 275 N HN 0.497 nan 8.380 nan 0.000 0.545 276 P HA 0.145 nan 4.420 nan 0.000 0.274 276 P C -0.325 176.601 177.300 -0.622 0.000 1.237 276 P CA 0.144 62.950 63.100 -0.492 0.000 0.793 276 P CB 0.988 32.264 31.700 -0.706 0.000 0.977 277 T N -1.120 113.012 114.554 -0.702 0.000 2.921 277 T HA 0.660 4.942 4.350 -0.114 0.000 0.297 277 T C -0.810 173.502 174.700 -0.647 0.000 1.013 277 T CA -0.561 61.158 62.100 -0.637 0.000 0.990 277 T CB 0.429 69.120 68.868 -0.296 0.000 1.023 277 T HN 0.093 nan 8.240 nan 0.000 0.447 278 F N 1.672 121.466 119.950 -0.260 0.000 2.508 278 F HA 0.742 5.202 4.527 -0.112 0.000 0.325 278 F C -0.525 175.240 175.800 -0.057 0.000 1.090 278 F CA -1.424 56.537 58.000 -0.065 0.000 0.945 278 F CB 1.412 40.310 39.000 -0.170 0.000 1.156 278 F HN 0.576 nan 8.300 nan 0.000 0.463 279 Y N -0.585 119.905 120.300 0.315 0.000 2.602 279 Y HA 0.461 4.942 4.550 -0.114 0.000 0.342 279 Y C 0.110 175.596 175.900 -0.690 0.000 1.029 279 Y CA -1.322 56.675 58.100 -0.171 0.000 1.080 279 Y CB 1.977 40.262 38.460 -0.293 0.000 1.284 279 Y HN 0.480 nan 8.280 nan 0.000 0.485 280 S N 1.271 116.279 115.700 -1.154 0.000 2.455 280 S HA 0.101 4.503 4.470 -0.114 0.000 0.278 280 S C 0.408 174.678 174.600 -0.549 0.000 1.216 280 S CA -0.323 57.343 58.200 -0.889 0.000 1.055 280 S CB -0.065 62.607 63.200 -0.880 0.000 0.939 280 S HN 0.719 nan 8.310 nan 0.000 0.494 281 H N 4.076 122.993 119.070 -0.254 0.000 2.544 281 H HA 0.178 4.666 4.556 -0.113 0.000 0.269 281 H C -0.712 174.060 175.328 -0.927 0.000 0.970 281 H CA 0.629 56.345 56.048 -0.553 0.000 1.219 281 H CB 0.264 29.650 29.762 -0.627 0.000 1.421 281 H HN 0.521 nan 8.280 nan 0.000 0.555 282 F N -0.054 119.971 119.950 0.123 0.000 2.612 282 F HA 0.286 4.745 4.527 -0.113 0.000 0.332 282 F C -1.848 173.994 175.800 0.070 0.000 1.167 282 F CA -2.582 55.488 58.000 0.116 0.000 0.970 282 F CB 1.845 40.941 39.000 0.159 0.000 1.234 282 F HN -0.225 nan 8.300 nan 0.000 0.453 283 P HA -0.202 nan 4.420 nan 0.000 0.217 283 P C 1.879 179.268 177.300 0.149 0.000 1.148 283 P CA 1.411 64.577 63.100 0.110 0.000 0.828 283 P CB 0.197 31.947 31.700 0.084 0.000 0.783 284 R N -0.017 120.605 120.500 0.203 0.000 2.117 284 R HA -0.120 4.152 4.340 -0.114 0.000 0.243 284 R C 1.198 177.623 176.300 0.209 0.000 1.143 284 R CA 2.109 58.318 56.100 0.181 0.000 0.968 284 R CB -0.633 29.772 30.300 0.175 0.000 0.863 284 R HN 0.260 nan 8.270 nan 0.000 0.444 285 T N -2.868 111.852 114.554 0.277 0.000 3.174 285 T HA 0.134 4.416 4.350 -0.114 0.000 0.269 285 T C 1.301 176.176 174.700 0.290 0.000 1.017 285 T CA -0.016 62.302 62.100 0.363 0.000 0.899 285 T CB 0.837 69.979 68.868 0.457 0.000 1.077 285 T HN 0.037 nan 8.240 nan 0.000 0.552 286 V N 2.919 122.920 119.914 0.144 0.000 2.594 286 V HA -0.198 3.854 4.120 -0.114 0.000 0.253 286 V C 2.832 178.899 176.094 -0.046 0.000 1.069 286 V CA 2.202 64.510 62.300 0.013 0.000 1.082 286 V CB -0.635 31.125 31.823 -0.104 0.000 0.680 286 V HN 0.724 nan 8.190 nan 0.000 0.469 287 R N -1.230 119.248 120.500 -0.038 0.000 2.105 287 R HA -0.202 4.069 4.340 -0.114 0.000 0.239 287 R C 1.999 178.218 176.300 -0.135 0.000 1.135 287 R CA 2.207 58.229 56.100 -0.130 0.000 0.967 287 R CB -0.917 29.162 30.300 -0.368 0.000 0.861 287 R HN 0.614 nan 8.270 nan 0.000 0.442 288 W N 0.186 121.635 121.300 0.248 0.000 2.436 288 W HA 0.046 4.641 4.660 -0.109 0.000 0.284 288 W C 2.041 178.713 176.519 0.255 0.000 1.225 288 W CA -0.168 57.382 57.345 0.341 0.000 1.271 288 W CB -0.354 29.364 29.460 0.430 0.000 1.114 288 W HN -0.009 nan 8.180 nan 0.000 0.559 289 F N 0.711 120.804 119.950 0.238 0.000 2.102 289 F HA -0.278 4.180 4.527 -0.114 0.000 0.298 289 F C 2.631 178.458 175.800 0.044 0.000 1.105 289 F CA 1.983 60.036 58.000 0.088 0.000 1.239 289 F CB -0.628 38.398 39.000 0.043 0.000 0.991 289 F HN -0.122 nan 8.300 nan 0.000 0.474 290 H N 0.193 119.404 119.070 0.235 0.000 2.387 290 H HA -0.053 4.435 4.556 -0.113 0.000 0.299 290 H C 2.406 177.723 175.328 -0.017 0.000 1.090 290 H CA 1.295 57.395 56.048 0.086 0.000 1.332 290 H CB -0.273 29.547 29.762 0.096 0.000 1.386 290 H HN 0.151 nan 8.280 nan 0.000 0.516 291 R N 0.653 121.259 120.500 0.177 0.000 2.081 291 R HA -0.047 4.225 4.340 -0.114 0.000 0.235 291 R C 2.752 179.084 176.300 0.054 0.000 1.131 291 R CA 0.421 56.617 56.100 0.161 0.000 0.960 291 R CB -1.002 29.507 30.300 0.348 0.000 0.856 291 R HN 0.329 nan 8.270 nan 0.000 0.436 292 L N 0.092 121.244 121.223 -0.118 0.000 2.012 292 L HA -0.167 4.104 4.340 -0.114 0.000 0.210 292 L C 2.804 179.220 176.870 -0.757 0.000 1.073 292 L CA 1.580 56.056 54.840 -0.607 0.000 0.748 292 L CB -0.427 40.868 42.059 -1.274 0.000 0.891 292 L HN 0.151 nan 8.230 nan 0.000 0.431 293 R N -0.468 119.623 120.500 -0.681 0.000 2.091 293 R HA -0.199 4.073 4.340 -0.114 0.000 0.238 293 R C 2.603 178.858 176.300 -0.076 0.000 1.136 293 R CA 1.767 57.701 56.100 -0.276 0.000 0.959 293 R CB -0.291 29.958 30.300 -0.085 0.000 0.856 293 R HN 0.208 nan 8.270 nan 0.000 0.437 294 S N 0.065 115.736 115.700 -0.048 0.000 2.370 294 S HA -0.117 4.285 4.470 -0.114 0.000 0.226 294 S C 1.893 176.500 174.600 0.012 0.000 1.033 294 S CA 1.415 59.616 58.200 0.002 0.000 1.011 294 S CB -0.199 63.010 63.200 0.014 0.000 0.852 294 S HN 0.374 nan 8.310 nan 0.000 0.457 295 I N 1.218 121.789 120.570 0.001 0.000 2.226 295 I HA -0.151 3.950 4.170 -0.114 0.000 0.245 295 I C 2.652 178.796 176.117 0.046 0.000 1.100 295 I CA 1.630 62.950 61.300 0.033 0.000 1.374 295 I CB -0.443 37.591 38.000 0.057 0.000 1.057 295 I HN 0.470 nan 8.210 nan 0.000 0.413 296 E N 1.655 121.884 120.200 0.048 0.000 2.049 296 E HA -0.290 3.992 4.350 -0.114 0.000 0.198 296 E C 2.149 178.793 176.600 0.073 0.000 1.007 296 E CA 1.638 58.102 56.400 0.106 0.000 0.809 296 E CB 0.056 29.908 29.700 0.254 0.000 0.749 296 E HN 0.405 nan 8.360 nan 0.000 0.450 297 K N 0.103 120.548 120.400 0.075 0.000 2.057 297 K HA -0.176 4.076 4.320 -0.114 0.000 0.207 297 K C 2.466 179.128 176.600 0.104 0.000 1.049 297 K CA 1.369 57.703 56.287 0.078 0.000 0.931 297 K CB -0.204 32.324 32.500 0.046 0.000 0.714 297 K HN 0.060 nan 8.250 nan 0.000 0.440 298 R N 1.229 121.773 120.500 0.073 0.000 2.066 298 R HA -0.080 4.191 4.340 -0.114 0.000 0.232 298 R C 2.238 178.579 176.300 0.068 0.000 1.131 298 R CA 1.119 57.259 56.100 0.066 0.000 0.955 298 R CB -0.212 30.117 30.300 0.048 0.000 0.851 298 R HN 0.118 nan 8.270 nan 0.000 0.432 299 L N -0.085 121.174 121.223 0.060 0.000 2.083 299 L HA -0.234 4.038 4.340 -0.114 0.000 0.209 299 L C 2.813 179.704 176.870 0.034 0.000 1.083 299 L CA 1.430 56.294 54.840 0.039 0.000 0.752 299 L CB -0.878 41.200 42.059 0.032 0.000 0.899 299 L HN 0.439 nan 8.230 nan 0.000 0.433 300 H N 1.047 120.083 119.070 -0.057 0.000 2.267 300 H HA -0.246 4.241 4.556 -0.114 0.000 0.297 300 H C 2.435 177.777 175.328 0.023 0.000 1.080 300 H CA 2.282 58.317 56.048 -0.022 0.000 1.278 300 H CB 0.051 29.847 29.762 0.057 0.000 1.365 300 H HN 0.197 nan 8.280 nan 0.000 0.489 301 R N 0.432 121.027 120.500 0.158 0.000 2.105 301 R HA -0.065 4.207 4.340 -0.114 0.000 0.239 301 R C 2.305 178.609 176.300 0.008 0.000 1.135 301 R CA 1.215 57.367 56.100 0.087 0.000 0.967 301 R CB -0.163 30.204 30.300 0.113 0.000 0.861 301 R HN 0.344 nan 8.270 nan 0.000 0.442 302 L N 1.007 122.235 121.223 0.009 0.000 2.627 302 L HA 0.103 4.374 4.340 -0.114 0.000 0.233 302 L C -0.306 176.551 176.870 -0.022 0.000 1.144 302 L CA 0.286 55.125 54.840 -0.001 0.000 0.892 302 L CB -0.531 41.536 42.059 0.012 0.000 1.039 302 L HN 0.365 nan 8.230 nan 0.000 0.442 303 N N -0.356 118.308 118.700 -0.060 0.000 2.758 303 N HA -0.214 4.458 4.740 -0.114 0.000 0.248 303 N C 0.369 175.857 175.510 -0.038 0.000 1.076 303 N CA 0.137 53.145 53.050 -0.069 0.000 0.696 303 N CB -1.177 37.281 38.487 -0.049 0.000 0.979 303 N HN 0.309 nan 8.380 nan 0.000 0.550 304 L N -0.672 120.534 121.223 -0.029 0.000 2.858 304 L HA 0.347 4.619 4.340 -0.114 0.000 0.251 304 L C 0.084 176.959 176.870 0.007 0.000 1.149 304 L CA 0.083 54.922 54.840 -0.002 0.000 0.955 304 L CB 0.322 42.389 42.059 0.014 0.000 1.289 304 L HN 0.172 nan 8.230 nan 0.000 0.542 305 L N -0.336 120.878 121.223 -0.015 0.000 2.330 305 L HA 0.490 4.761 4.340 -0.114 0.000 0.271 305 L C -0.576 176.332 176.870 0.063 0.000 1.013 305 L CA -0.530 54.316 54.840 0.009 0.000 0.816 305 L CB 1.904 43.883 42.059 -0.132 0.000 1.287 305 L HN 0.026 nan 8.230 nan 0.000 0.435 306 Q N -0.160 119.717 119.800 0.129 0.000 2.348 306 Q HA 0.399 4.671 4.340 -0.114 0.000 0.271 306 Q C -0.243 175.892 176.000 0.226 0.000 1.067 306 Q CA -0.731 55.157 55.803 0.142 0.000 0.839 306 Q CB 2.060 30.865 28.738 0.112 0.000 1.354 306 Q HN 0.653 nan 8.270 nan 0.000 0.447 307 S N 1.362 117.182 115.700 0.200 0.000 3.614 307 S HA -0.199 4.203 4.470 -0.114 0.000 0.360 307 S C -0.499 174.262 174.600 0.270 0.000 1.023 307 S CA 0.994 59.335 58.200 0.234 0.000 1.114 307 S CB -1.335 62.067 63.200 0.337 0.000 0.907 307 S HN 0.685 nan 8.310 nan 0.000 0.470 308 H N 0.138 119.283 119.070 0.125 0.000 2.429 308 H HA 0.239 4.727 4.556 -0.114 0.000 0.231 308 H C -2.260 173.159 175.328 0.152 0.000 1.416 308 H CA -1.528 54.586 56.048 0.110 0.000 1.443 308 H CB 0.974 30.814 29.762 0.131 0.000 1.591 308 H HN 0.168 nan 8.280 nan 0.000 0.507 309 P HA -0.017 nan 4.420 nan 0.000 0.225 309 P C 0.092 177.432 177.300 0.067 0.000 1.156 309 P CA 0.581 63.730 63.100 0.081 0.000 0.787 309 P CB 0.960 32.672 31.700 0.019 0.000 0.802 310 Q N -0.429 119.269 119.800 -0.171 0.000 2.226 310 Q HA 0.199 4.470 4.340 -0.114 0.000 0.256 310 Q C 0.961 176.621 176.000 -0.567 0.000 0.962 310 Q CA -0.474 55.173 55.803 -0.259 0.000 0.887 310 Q CB 1.532 30.119 28.738 -0.251 0.000 1.282 310 Q HN 0.009 nan 8.270 nan 0.000 0.449 311 E N 0.034 119.878 120.200 -0.592 0.000 2.077 311 E HA -0.090 4.192 4.350 -0.114 0.000 0.193 311 E C -0.141 176.278 176.600 -0.302 0.000 0.989 311 E CA 0.798 56.723 56.400 -0.791 0.000 0.800 311 E CB 0.330 29.812 29.700 -0.364 0.000 0.746 311 E HN 0.172 nan 8.360 nan 0.000 0.452 312 V N 0.973 120.755 119.914 -0.219 0.000 2.444 312 V HA 0.207 4.258 4.120 -0.114 0.000 0.294 312 V C 0.166 176.134 176.094 -0.210 0.000 1.022 312 V CA -0.196 62.040 62.300 -0.107 0.000 0.850 312 V CB 1.595 33.407 31.823 -0.019 0.000 0.992 312 V HN 0.178 nan 8.190 nan 0.000 0.426 313 M N 2.333 121.766 119.600 -0.278 0.000 2.504 313 M HA 0.166 4.577 4.480 -0.114 0.000 0.222 313 M C 1.162 177.370 176.300 -0.153 0.000 1.566 313 M CA 0.629 55.730 55.300 -0.332 0.000 1.099 313 M CB 0.422 32.650 32.600 -0.620 0.000 1.428 313 M HN 0.655 nan 8.290 nan 0.000 0.556 314 Y N 0.182 120.451 120.300 -0.051 0.000 2.201 314 Y HA 0.169 4.652 4.550 -0.113 0.000 0.292 314 Y C 0.699 176.363 175.900 -0.394 0.000 1.119 314 Y CA -0.127 57.784 58.100 -0.314 0.000 1.127 314 Y CB -0.605 37.718 38.460 -0.228 0.000 1.019 314 Y HN -0.061 nan 8.280 nan 0.000 0.514 315 F N 2.462 122.535 119.950 0.206 0.000 2.368 315 F HA 0.304 4.762 4.527 -0.115 0.000 0.362 315 F C 0.313 176.181 175.800 0.113 0.000 1.137 315 F CA -0.805 57.270 58.000 0.124 0.000 1.161 315 F CB 0.244 39.145 39.000 -0.164 0.000 1.265 315 F HN -0.098 nan 8.300 nan 0.000 0.530 316 Q N 5.270 125.162 119.800 0.152 0.000 2.222 316 Q HA 0.395 4.667 4.340 -0.114 0.000 0.252 316 Q C -2.289 173.820 176.000 0.181 0.000 0.926 316 Q CA -2.004 53.787 55.803 -0.021 0.000 0.899 316 Q CB 1.695 30.119 28.738 -0.524 0.000 1.250 316 Q HN 0.265 nan 8.270 nan 0.000 0.441 317 P HA 0.416 nan 4.420 nan 0.000 0.278 317 P C -0.015 177.430 177.300 0.240 0.000 1.266 317 P CA 0.145 63.394 63.100 0.249 0.000 0.807 317 P CB 0.906 32.726 31.700 0.199 0.000 1.094 318 G N 0.384 109.285 108.800 0.168 0.000 2.685 318 G HA2 -0.100 3.792 3.960 -0.114 0.000 0.387 318 G HA3 -0.100 3.792 3.960 -0.114 0.000 0.387 318 G C -0.558 174.378 174.900 0.060 0.000 1.324 318 G CA -0.406 44.764 45.100 0.116 0.000 0.878 318 G HN 0.834 nan 8.290 nan 0.000 0.527 319 E N 0.204 120.379 120.200 -0.042 0.000 2.415 319 E HA 0.395 4.677 4.350 -0.114 0.000 0.262 319 E C -2.360 174.037 176.600 -0.338 0.000 1.038 319 E CA -1.111 55.194 56.400 -0.158 0.000 0.921 319 E CB 0.242 29.849 29.700 -0.154 0.000 0.950 319 E HN 0.282 nan 8.360 nan 0.000 0.438 320 P HA -0.075 nan 4.420 nan 0.000 0.269 320 P C -0.179 176.719 177.300 -0.670 0.000 1.209 320 P CA -0.186 62.503 63.100 -0.685 0.000 0.776 320 P CB 0.282 31.711 31.700 -0.451 0.000 0.876 321 F N 2.258 121.565 119.950 -1.073 0.000 2.091 321 F HA -0.048 4.411 4.527 -0.114 0.000 0.299 321 F C 1.094 176.704 175.800 -0.317 0.000 1.103 321 F CA 2.557 60.231 58.000 -0.543 0.000 1.228 321 F CB -0.354 38.423 39.000 -0.372 0.000 0.984 321 F HN 0.410 nan 8.300 nan 0.000 0.477 322 G N -1.283 107.528 108.800 0.019 0.000 2.646 322 G HA2 0.478 4.369 3.960 -0.114 0.000 0.291 322 G HA3 0.478 4.369 3.960 -0.114 0.000 0.291 322 G C -1.739 173.238 174.900 0.130 0.000 1.445 322 G CA -0.484 44.608 45.100 -0.013 0.000 0.814 322 G HN 0.130 nan 8.290 nan 0.000 0.495 323 S N -1.224 114.544 115.700 0.114 0.000 2.568 323 S HA 0.850 5.252 4.470 -0.114 0.000 0.302 323 S C -0.165 174.518 174.600 0.140 0.000 1.082 323 S CA -0.524 57.790 58.200 0.190 0.000 1.009 323 S CB 1.806 65.132 63.200 0.211 0.000 1.069 323 S HN 1.679 nan 8.310 nan 0.000 0.500 324 V N -0.760 119.278 119.914 0.206 0.000 3.049 324 V HA 0.641 4.693 4.120 -0.114 0.000 0.309 324 V C -0.747 175.556 176.094 0.347 0.000 1.148 324 V CA -1.134 61.317 62.300 0.251 0.000 0.990 324 V CB 1.716 33.724 31.823 0.307 0.000 1.039 324 V HN 0.724 nan 8.190 nan 0.000 0.430 325 E N 2.391 122.734 120.200 0.238 0.000 2.413 325 E HA 0.426 4.707 4.350 -0.114 0.000 0.263 325 E C -0.661 176.086 176.600 0.245 0.000 1.015 325 E CA 0.591 57.092 56.400 0.169 0.000 0.916 325 E CB 0.977 30.721 29.700 0.074 0.000 0.947 325 E HN 0.911 nan 8.360 nan 0.000 0.440 326 D N 0.022 120.521 120.400 0.164 0.000 2.865 326 D HA 0.065 4.637 4.640 -0.114 0.000 0.343 326 D C -0.218 176.165 176.300 0.139 0.000 1.372 326 D CA -0.515 53.635 54.000 0.251 0.000 0.862 326 D CB 0.633 41.709 40.800 0.460 0.000 1.425 326 D HN 0.064 nan 8.370 nan 0.000 0.501 327 D N -0.741 119.805 120.400 0.242 0.000 2.351 327 D HA -0.134 4.437 4.640 -0.114 0.000 0.216 327 D C 1.563 178.021 176.300 0.263 0.000 0.968 327 D CA 0.821 54.967 54.000 0.244 0.000 0.899 327 D CB -0.115 40.884 40.800 0.331 0.000 0.907 327 D HN 0.438 nan 8.370 nan 0.000 0.514 328 H N -0.179 118.916 119.070 0.042 0.000 2.495 328 H HA -0.007 4.480 4.556 -0.115 0.000 0.287 328 H C 2.017 177.248 175.328 -0.161 0.000 1.033 328 H CA 0.129 56.076 56.048 -0.168 0.000 1.307 328 H CB -0.263 29.381 29.762 -0.195 0.000 1.401 328 H HN 0.078 nan 8.280 nan 0.000 0.555 329 I N 1.978 122.143 120.570 -0.675 0.000 2.208 329 I HA -0.122 3.980 4.170 -0.114 0.000 0.245 329 I C -0.505 175.415 176.117 -0.328 0.000 1.097 329 I CA 0.738 61.719 61.300 -0.532 0.000 1.363 329 I CB -1.977 35.761 38.000 -0.438 0.000 1.051 329 I HN 0.240 nan 8.210 nan 0.000 0.413 330 P HA -0.126 nan 4.420 nan 0.000 0.220 330 P C 1.758 178.724 177.300 -0.557 0.000 1.148 330 P CA 1.429 64.270 63.100 -0.431 0.000 0.803 330 P CB -0.080 31.319 31.700 -0.502 0.000 0.782 331 F N -1.482 118.242 119.950 -0.377 0.000 2.179 331 F HA 0.000 4.457 4.527 -0.116 0.000 0.292 331 F C 2.218 177.814 175.800 -0.339 0.000 1.089 331 F CA 0.563 58.315 58.000 -0.413 0.000 1.295 331 F CB -1.360 37.173 39.000 -0.778 0.000 1.041 331 F HN -0.213 nan 8.300 nan 0.000 0.487 332 L N 0.427 121.532 121.223 -0.197 0.000 2.042 332 L HA -0.185 4.087 4.340 -0.114 0.000 0.210 332 L C 2.449 179.228 176.870 -0.151 0.000 1.076 332 L CA 1.714 56.433 54.840 -0.201 0.000 0.749 332 L CB -0.446 41.470 42.059 -0.238 0.000 0.893 332 L HN -0.071 nan 8.230 nan 0.000 0.432 333 R N -0.106 120.295 120.500 -0.165 0.000 2.193 333 R HA -0.062 4.210 4.340 -0.114 0.000 0.229 333 R C 1.916 178.146 176.300 -0.117 0.000 1.110 333 R CA 1.036 57.057 56.100 -0.132 0.000 0.988 333 R CB -0.567 29.641 30.300 -0.154 0.000 0.871 333 R HN 0.473 nan 8.270 nan 0.000 0.458 334 R N -0.653 119.769 120.500 -0.130 0.000 2.359 334 R HA 0.135 4.407 4.340 -0.114 0.000 0.231 334 R C 0.701 176.965 176.300 -0.060 0.000 0.913 334 R CA 0.521 56.560 56.100 -0.101 0.000 1.075 334 R CB 0.553 30.775 30.300 -0.131 0.000 1.087 334 R HN 0.320 nan 8.270 nan 0.000 0.515 335 G N 0.572 109.337 108.800 -0.059 0.000 2.157 335 G HA2 -0.241 3.650 3.960 -0.114 0.000 0.239 335 G HA3 -0.241 3.650 3.960 -0.114 0.000 0.239 335 G C 0.161 175.047 174.900 -0.023 0.000 0.982 335 G CA -0.151 44.929 45.100 -0.034 0.000 0.650 335 G HN 0.127 nan 8.290 nan 0.000 0.527 336 V N 2.568 122.464 119.914 -0.029 0.000 2.572 336 V HA 0.389 4.441 4.120 -0.114 0.000 0.291 336 V C -1.234 174.838 176.094 -0.036 0.000 1.039 336 V CA -1.032 61.265 62.300 -0.005 0.000 1.055 336 V CB 1.091 32.927 31.823 0.021 0.000 0.969 336 V HN 0.228 nan 8.190 nan 0.000 0.482 337 P HA 0.278 nan 4.420 nan 0.000 0.276 337 P C -0.817 176.497 177.300 0.025 0.000 1.235 337 P CA -0.016 63.099 63.100 0.025 0.000 0.772 337 P CB 0.948 32.717 31.700 0.115 0.000 0.871 338 V N 4.638 124.509 119.914 -0.072 0.000 2.680 338 V HA 0.438 4.490 4.120 -0.114 0.000 0.309 338 V C -0.010 176.179 176.094 0.158 0.000 1.052 338 V CA -0.809 61.479 62.300 -0.020 0.000 0.908 338 V CB 2.149 33.809 31.823 -0.271 0.000 1.001 338 V HN 0.422 nan 8.190 nan 0.000 0.431 339 L N 3.725 125.095 121.223 0.245 0.000 2.325 339 L HA 0.563 4.835 4.340 -0.114 0.000 0.281 339 L C -0.415 176.648 176.870 0.322 0.000 1.004 339 L CA -0.370 54.679 54.840 0.348 0.000 0.823 339 L CB 1.189 43.407 42.059 0.265 0.000 1.236 339 L HN 0.800 nan 8.230 nan 0.000 0.415 340 H N 5.747 124.980 119.070 0.272 0.000 2.724 340 H HA 0.256 4.744 4.556 -0.114 0.000 0.278 340 H C -0.892 174.504 175.328 0.113 0.000 1.159 340 H CA -0.949 55.142 56.048 0.071 0.000 1.254 340 H CB 1.282 30.948 29.762 -0.159 0.000 1.412 340 H HN 0.496 nan 8.280 nan 0.000 0.488 341 L N 8.014 129.321 121.223 0.139 0.000 2.389 341 L HA 0.326 4.598 4.340 -0.114 0.000 0.265 341 L C -1.085 175.723 176.870 -0.104 0.000 1.167 341 L CA 0.052 54.840 54.840 -0.087 0.000 1.045 341 L CB -0.370 41.558 42.059 -0.220 0.000 1.351 341 L HN 0.596 nan 8.230 nan 0.000 0.419 342 I N 1.343 121.894 120.570 -0.031 0.000 2.533 342 I HA 0.360 4.462 4.170 -0.114 0.000 0.290 342 I C -0.232 176.075 176.117 0.317 0.000 1.056 342 I CA -0.399 60.905 61.300 0.006 0.000 1.057 342 I CB 2.177 39.941 38.000 -0.394 0.000 1.240 342 I HN 0.352 nan 8.210 nan 0.000 0.423 343 S N 4.467 120.346 115.700 0.299 0.000 2.533 343 S HA 0.363 4.765 4.470 -0.114 0.000 0.282 343 S C -0.234 174.478 174.600 0.187 0.000 1.304 343 S CA 0.012 58.294 58.200 0.137 0.000 1.063 343 S CB -0.015 63.175 63.200 -0.017 0.000 0.881 343 S HN 0.661 nan 8.310 nan 0.000 0.493 344 T N 4.092 118.726 114.554 0.133 0.000 2.949 344 T HA 0.564 4.846 4.350 -0.114 0.000 0.300 344 T C -3.115 171.448 174.700 -0.229 0.000 0.988 344 T CA -1.901 60.231 62.100 0.053 0.000 0.993 344 T CB 1.517 70.515 68.868 0.217 0.000 0.984 344 T HN 0.338 nan 8.240 nan 0.000 0.442 345 P HA 0.282 nan 4.420 nan 0.000 0.271 345 P C -0.118 177.095 177.300 -0.145 0.000 1.233 345 P CA -0.603 62.124 63.100 -0.622 0.000 0.789 345 P CB 0.354 31.600 31.700 -0.757 0.000 0.951 346 F N 0.187 119.948 119.950 -0.316 0.000 2.485 346 F HA 0.196 4.656 4.527 -0.112 0.000 0.327 346 F C -1.305 174.421 175.800 -0.122 0.000 1.203 346 F CA -2.228 55.619 58.000 -0.255 0.000 1.295 346 F CB -2.000 36.677 39.000 -0.538 0.000 1.191 346 F HN 0.189 nan 8.300 nan 0.000 0.588 347 P HA 0.047 nan 4.420 nan 0.000 0.267 347 P C 0.097 177.512 177.300 0.192 0.000 1.201 347 P CA 0.388 63.575 63.100 0.146 0.000 0.775 347 P CB 0.418 32.222 31.700 0.173 0.000 0.854 348 A N 2.892 125.788 122.820 0.127 0.000 1.940 348 A HA -0.177 4.075 4.320 -0.114 0.000 0.219 348 A C 1.747 179.450 177.584 0.199 0.000 1.176 348 A CA 2.285 54.403 52.037 0.135 0.000 0.631 348 A CB -1.643 17.407 19.000 0.084 0.000 0.814 348 A HN 0.536 nan 8.150 nan 0.000 0.446 349 V N -4.804 115.234 119.914 0.206 0.000 3.510 349 V HA 0.025 4.077 4.120 -0.114 0.000 0.270 349 V C 0.862 177.156 176.094 0.333 0.000 1.201 349 V CA -0.089 62.343 62.300 0.221 0.000 1.166 349 V CB -1.649 30.271 31.823 0.161 0.000 0.825 349 V HN 0.539 nan 8.190 nan 0.000 0.484 350 W N 2.762 124.174 121.300 0.187 0.000 2.435 350 W HA 0.103 4.694 4.660 -0.115 0.000 0.337 350 W C 1.076 177.798 176.519 0.338 0.000 1.300 350 W CA 1.195 58.675 57.345 0.225 0.000 1.298 350 W CB -0.827 28.736 29.460 0.172 0.000 1.217 350 W HN 0.591 nan 8.180 nan 0.000 0.565 351 H N 2.227 121.103 119.070 -0.324 0.000 2.820 351 H HA -0.228 4.259 4.556 -0.114 0.000 0.295 351 H C 0.347 175.646 175.328 -0.048 0.000 1.187 351 H CA 0.780 56.553 56.048 -0.458 0.000 1.144 351 H CB -1.620 27.463 29.762 -1.133 0.000 1.354 351 H HN 0.468 nan 8.280 nan 0.000 0.395 352 T N -3.429 111.244 114.554 0.198 0.000 2.916 352 T HA 0.358 4.640 4.350 -0.114 0.000 0.292 352 T C -2.212 172.567 174.700 0.131 0.000 1.055 352 T CA -2.037 60.112 62.100 0.081 0.000 1.009 352 T CB 2.833 71.772 68.868 0.118 0.000 1.118 352 T HN -0.267 nan 8.240 nan 0.000 0.497 353 P HA 0.146 nan 4.420 nan 0.000 0.234 353 P C 1.105 178.399 177.300 -0.010 0.000 1.167 353 P CA 0.372 63.463 63.100 -0.015 0.000 0.763 353 P CB -0.354 31.272 31.700 -0.124 0.000 0.835 354 A N -0.366 122.470 122.820 0.027 0.000 2.235 354 A HA -0.068 4.184 4.320 -0.114 0.000 0.208 354 A C 1.101 178.700 177.584 0.024 0.000 1.172 354 A CA 0.373 52.425 52.037 0.025 0.000 0.786 354 A CB -1.050 17.978 19.000 0.047 0.000 0.804 354 A HN 0.014 nan 8.150 nan 0.000 0.479 355 D N 1.720 122.130 120.400 0.018 0.000 2.508 355 D HA 0.223 4.795 4.640 -0.114 0.000 0.224 355 D C 0.334 176.543 176.300 -0.152 0.000 1.171 355 D CA 0.592 54.577 54.000 -0.025 0.000 1.006 355 D CB -0.194 40.625 40.800 0.032 0.000 1.073 355 D HN 0.417 nan 8.370 nan 0.000 0.513 356 T N -1.251 113.256 114.554 -0.078 0.000 2.864 356 T HA 0.305 4.587 4.350 -0.114 0.000 0.289 356 T C 1.130 175.814 174.700 -0.028 0.000 1.082 356 T CA -0.814 61.235 62.100 -0.085 0.000 1.009 356 T CB 1.591 70.424 68.868 -0.059 0.000 1.234 356 T HN 0.148 nan 8.240 nan 0.000 0.526 357 E N -0.329 119.859 120.200 -0.020 0.000 2.070 357 E HA -0.159 4.123 4.350 -0.114 0.000 0.197 357 E C 1.882 178.564 176.600 0.136 0.000 1.004 357 E CA 1.480 57.914 56.400 0.057 0.000 0.805 357 E CB -0.188 29.555 29.700 0.072 0.000 0.744 357 E HN 0.463 nan 8.360 nan 0.000 0.451 358 V N 1.446 121.413 119.914 0.088 0.000 2.759 358 V HA -0.150 3.902 4.120 -0.114 0.000 0.256 358 V C 1.174 177.324 176.094 0.093 0.000 1.080 358 V CA 1.645 63.999 62.300 0.090 0.000 1.101 358 V CB -0.363 31.493 31.823 0.054 0.000 0.698 358 V HN 0.318 nan 8.190 nan 0.000 0.477 359 N N -0.195 118.555 118.700 0.083 0.000 2.336 359 N HA 0.186 4.858 4.740 -0.114 0.000 0.189 359 N C 0.492 176.073 175.510 0.118 0.000 1.113 359 N CA 0.074 53.177 53.050 0.089 0.000 0.858 359 N CB 0.051 38.578 38.487 0.066 0.000 0.970 359 N HN 0.403 nan 8.380 nan 0.000 0.471 360 L N 0.398 121.708 121.223 0.145 0.000 2.473 360 L HA 0.044 4.315 4.340 -0.114 0.000 0.268 360 L C 0.895 177.906 176.870 0.235 0.000 1.215 360 L CA 0.167 55.120 54.840 0.189 0.000 0.823 360 L CB 0.368 42.574 42.059 0.245 0.000 1.099 360 L HN 0.181 nan 8.230 nan 0.000 0.483 361 H N 2.895 122.038 119.070 0.121 0.000 2.691 361 H HA 0.201 4.689 4.556 -0.114 0.000 0.281 361 H C -2.072 173.315 175.328 0.098 0.000 1.121 361 H CA -1.882 54.220 56.048 0.090 0.000 1.254 361 H CB 1.701 31.503 29.762 0.066 0.000 1.390 361 H HN 0.330 nan 8.280 nan 0.000 0.491 362 P HA -0.083 nan 4.420 nan 0.000 0.216 362 P C -1.641 175.540 177.300 -0.198 0.000 1.150 362 P CA 0.841 63.805 63.100 -0.227 0.000 0.837 362 P CB -0.452 30.947 31.700 -0.502 0.000 0.786 363 P HA -0.111 nan 4.420 nan 0.000 0.217 363 P C 1.450 178.816 177.300 0.110 0.000 1.150 363 P CA 1.820 64.902 63.100 -0.031 0.000 0.832 363 P CB -0.692 30.968 31.700 -0.067 0.000 0.787 364 T N -0.857 113.797 114.554 0.167 0.000 2.777 364 T HA -0.093 4.189 4.350 -0.114 0.000 0.266 364 T C 1.844 176.597 174.700 0.088 0.000 1.040 364 T CA 1.106 63.342 62.100 0.227 0.000 1.141 364 T CB -1.051 67.983 68.868 0.276 0.000 0.868 364 T HN -0.118 nan 8.240 nan 0.000 0.444 365 V N 1.654 121.575 119.914 0.012 0.000 2.252 365 V HA -0.240 3.812 4.120 -0.114 0.000 0.249 365 V C 2.485 178.540 176.094 -0.065 0.000 1.056 365 V CA 1.759 64.024 62.300 -0.057 0.000 1.022 365 V CB -0.669 31.113 31.823 -0.069 0.000 0.641 365 V HN 0.587 nan 8.190 nan 0.000 0.445 366 H N -0.082 119.085 119.070 0.161 0.000 2.428 366 H HA -0.038 4.449 4.556 -0.115 0.000 0.296 366 H C 2.333 177.741 175.328 0.133 0.000 1.062 366 H CA 1.346 57.476 56.048 0.137 0.000 1.350 366 H CB -0.371 29.451 29.762 0.101 0.000 1.403 366 H HN 0.431 nan 8.280 nan 0.000 0.533 367 N N 0.969 119.816 118.700 0.246 0.000 2.069 367 N HA -0.107 4.564 4.740 -0.114 0.000 0.191 367 N C 2.266 177.919 175.510 0.239 0.000 1.031 367 N CA 0.617 53.817 53.050 0.250 0.000 0.852 367 N CB -0.562 38.141 38.487 0.360 0.000 1.018 367 N HN 0.290 nan 8.380 nan 0.000 0.423 368 L N -0.120 121.216 121.223 0.189 0.000 2.046 368 L HA -0.166 4.106 4.340 -0.114 0.000 0.208 368 L C 2.690 179.640 176.870 0.133 0.000 1.077 368 L CA 0.776 55.709 54.840 0.154 0.000 0.747 368 L CB -0.526 41.575 42.059 0.070 0.000 0.896 368 L HN 0.282 nan 8.230 nan 0.000 0.432 369 C N 0.503 119.883 119.300 0.133 0.000 2.413 369 C HA -0.171 4.220 4.460 -0.114 0.000 0.276 369 C C 3.066 178.139 174.990 0.137 0.000 1.248 369 C CA 1.008 60.107 59.018 0.134 0.000 1.742 369 C CB -0.750 27.099 27.740 0.181 0.000 2.017 369 C HN 0.419 nan 8.230 nan 0.000 0.481 370 R N 0.152 120.744 120.500 0.153 0.000 2.081 370 R HA -0.053 4.219 4.340 -0.114 0.000 0.235 370 R C 2.057 178.436 176.300 0.131 0.000 1.131 370 R CA 1.813 57.993 56.100 0.132 0.000 0.960 370 R CB -0.393 29.983 30.300 0.126 0.000 0.856 370 R HN 0.555 nan 8.270 nan 0.000 0.436 371 I N 0.932 121.594 120.570 0.152 0.000 2.163 371 I HA -0.327 3.775 4.170 -0.114 0.000 0.243 371 I C 2.230 178.435 176.117 0.146 0.000 1.085 371 I CA 1.480 62.873 61.300 0.155 0.000 1.347 371 I CB -0.279 37.853 38.000 0.221 0.000 1.044 371 I HN 0.149 nan 8.210 nan 0.000 0.408 372 L N 0.221 121.515 121.223 0.118 0.000 2.093 372 L HA -0.168 4.104 4.340 -0.114 0.000 0.208 372 L C 2.808 179.769 176.870 0.150 0.000 1.085 372 L CA 1.166 56.065 54.840 0.097 0.000 0.755 372 L CB -0.664 41.412 42.059 0.028 0.000 0.904 372 L HN 0.241 nan 8.230 nan 0.000 0.435 373 A N -0.315 122.581 122.820 0.127 0.000 1.902 373 A HA -0.147 4.105 4.320 -0.114 0.000 0.217 373 A C 2.329 179.988 177.584 0.125 0.000 1.181 373 A CA 1.756 53.864 52.037 0.118 0.000 0.623 373 A CB -0.803 18.258 19.000 0.103 0.000 0.818 373 A HN 0.178 nan 8.150 nan 0.000 0.443 374 V N -1.194 118.797 119.914 0.129 0.000 2.343 374 V HA -0.247 3.805 4.120 -0.114 0.000 0.247 374 V C 2.266 178.442 176.094 0.136 0.000 1.051 374 V CA 2.108 64.476 62.300 0.113 0.000 1.036 374 V CB -0.988 30.896 31.823 0.102 0.000 0.654 374 V HN 0.630 nan 8.190 nan 0.000 0.451 375 F N 0.354 120.330 119.950 0.044 0.000 2.065 375 F HA -0.261 4.197 4.527 -0.116 0.000 0.298 375 F C 2.140 177.982 175.800 0.070 0.000 1.112 375 F CA 2.126 60.160 58.000 0.057 0.000 1.212 375 F CB -0.276 38.732 39.000 0.013 0.000 0.975 375 F HN 0.129 nan 8.300 nan 0.000 0.476 376 L N 0.843 122.219 121.223 0.254 0.000 2.017 376 L HA -0.082 4.190 4.340 -0.114 0.000 0.208 376 L C 2.493 179.401 176.870 0.064 0.000 1.073 376 L CA 2.148 57.073 54.840 0.142 0.000 0.745 376 L CB -1.484 40.653 42.059 0.131 0.000 0.894 376 L HN 0.192 nan 8.230 nan 0.000 0.432 377 A N -0.966 121.891 122.820 0.062 0.000 1.933 377 A HA -0.229 4.022 4.320 -0.114 0.000 0.218 377 A C 2.177 179.768 177.584 0.012 0.000 1.175 377 A CA 1.875 53.937 52.037 0.041 0.000 0.628 377 A CB -0.609 18.419 19.000 0.045 0.000 0.814 377 A HN 0.627 nan 8.150 nan 0.000 0.444 378 E N -1.900 118.289 120.200 -0.018 0.000 2.072 378 E HA -0.175 4.106 4.350 -0.114 0.000 0.191 378 E C 1.868 178.424 176.600 -0.073 0.000 0.985 378 E CA 1.260 57.631 56.400 -0.049 0.000 0.801 378 E CB -0.276 29.384 29.700 -0.065 0.000 0.750 378 E HN 0.801 nan 8.360 nan 0.000 0.452 379 Y N 0.852 120.984 120.300 -0.280 0.000 2.181 379 Y HA -0.139 4.344 4.550 -0.112 0.000 0.288 379 Y C 1.773 177.585 175.900 -0.147 0.000 1.146 379 Y CA 1.281 59.200 58.100 -0.302 0.000 1.164 379 Y CB 0.204 38.349 38.460 -0.525 0.000 0.982 379 Y HN -0.059 nan 8.280 nan 0.000 0.515 380 L N -0.536 120.762 121.223 0.124 0.000 2.607 380 L HA 0.259 4.531 4.340 -0.114 0.000 0.228 380 L C 1.186 178.069 176.870 0.021 0.000 1.123 380 L CA 0.402 55.296 54.840 0.090 0.000 0.890 380 L CB -0.266 41.849 42.059 0.093 0.000 1.103 380 L HN 0.404 nan 8.230 nan 0.000 0.468 381 G N 1.378 110.178 108.800 -0.000 0.000 2.338 381 G HA2 -0.263 3.629 3.960 -0.114 0.000 0.296 381 G HA3 -0.263 3.629 3.960 -0.114 0.000 0.296 381 G C 0.055 174.958 174.900 0.005 0.000 1.040 381 G CA 0.168 45.264 45.100 -0.006 0.000 1.004 381 G HN 0.258 nan 8.290 nan 0.000 0.509 382 L N 0.000 121.231 121.223 0.014 0.000 2.949 382 L HA 0.000 4.272 4.340 -0.114 0.000 0.249 382 L CA 0.000 54.851 54.840 0.019 0.000 0.813 382 L CB 0.000 42.077 42.059 0.030 0.000 0.961 382 L HN 0.000 nan 8.230 nan 0.000 0.502