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 3gh8_1_B DATA FIRST_RESID 66 DATA SEQUENCE SVEHIPFSHT RYPEQEMRMR SQEFYELLNK RRSVRFISSE HVPMEVIENV DATA SEQUENCE IKAAGTAPSG AHTEPWTFVV VKDPDMKHKI REIIEEEEEI NYMKRMGKRW DATA SEQUENCE VTDLKKLRTN WIKEYLDTAP VLILIFKQVH GFAANGKKKV HYYNEISVSI DATA SEQUENCE ACGLLLAALQ NAGLVTVTTT PLNCGPRLRV LLGRPSHEKL LVLLPVGYPS DATA SEQUENCE RDATVPDLKR KALDQIMVTV 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.629 174.600 0.049 0.000 1.055 66 S CA 0.000 58.223 58.200 0.038 0.000 1.107 66 S CB 0.000 63.224 63.200 0.039 0.000 0.593 67 V N 0.392 120.341 119.914 0.059 0.000 0.686 67 V HA 0.198 4.318 4.120 0.000 0.000 0.092 67 V C -1.278 174.868 176.094 0.087 0.000 0.855 67 V CA 0.459 62.818 62.300 0.098 0.000 3.113 67 V CB -1.733 30.169 31.823 0.130 0.000 0.235 67 V HN 1.348 nan 8.190 nan 0.000 0.172 68 E N 1.154 121.437 120.200 0.138 0.000 7.468 68 E HA -0.105 4.245 4.350 0.000 0.000 0.282 68 E C -0.930 175.729 176.600 0.098 0.000 0.816 68 E CA 0.959 57.426 56.400 0.112 0.000 1.479 68 E CB -1.065 28.662 29.700 0.045 0.000 0.915 68 E HN 0.720 nan 8.360 nan 0.000 0.264 69 H N 3.902 122.973 119.070 0.003 0.000 2.589 69 H HA 0.547 5.103 4.556 0.000 0.000 0.335 69 H C 0.445 175.782 175.328 0.016 0.000 1.019 69 H CA -0.457 55.594 56.048 0.004 0.000 1.213 69 H CB 0.877 30.638 29.762 -0.001 0.000 1.472 69 H HN 0.462 nan 8.280 nan 0.000 0.508 70 I N 1.374 121.985 120.570 0.070 0.000 2.648 70 I HA 0.520 4.690 4.170 0.000 0.000 0.304 70 I C -2.098 174.074 176.117 0.092 0.000 1.009 70 I CA -2.348 58.992 61.300 0.067 0.000 1.114 70 I CB 1.741 39.765 38.000 0.040 0.000 1.293 70 I HN 0.305 nan 8.210 nan 0.000 0.449 71 P HA 0.080 nan 4.420 nan 0.000 0.264 71 P C -1.009 176.365 177.300 0.124 0.000 1.193 71 P CA 0.247 63.403 63.100 0.094 0.000 0.763 71 P CB 0.360 32.090 31.700 0.049 0.000 0.810 72 F N 2.776 122.730 119.950 0.006 0.000 2.420 72 F HA 0.304 4.831 4.527 0.000 0.000 0.352 72 F C 0.445 176.257 175.800 0.020 0.000 1.108 72 F CA -0.609 57.394 58.000 0.005 0.000 1.162 72 F CB 1.072 40.070 39.000 -0.003 0.000 1.118 72 F HN 0.297 nan 8.300 nan 0.000 0.510 73 S N 6.611 121.873 115.700 -0.730 0.000 2.422 73 S HA 0.256 4.726 4.470 0.000 0.000 0.298 73 S C -0.760 173.299 174.600 -0.901 0.000 1.118 73 S CA -0.528 57.309 58.200 -0.605 0.000 1.083 73 S CB -0.103 62.906 63.200 -0.318 0.000 0.971 73 S HN 0.900 nan 8.310 nan 0.000 0.478 74 H N 2.710 121.356 119.070 -0.705 0.000 2.479 74 H HA 0.395 4.951 4.556 0.000 0.000 0.335 74 H C -0.499 174.650 175.328 -0.298 0.000 1.142 74 H CA -0.382 55.372 56.048 -0.490 0.000 1.234 74 H CB 1.703 31.337 29.762 -0.213 0.000 1.503 74 H HN 0.682 nan 8.280 nan 0.000 0.510 75 T N 5.360 119.418 114.554 -0.827 0.000 2.874 75 T HA 0.221 4.572 4.350 0.000 0.000 0.321 75 T C -0.253 173.858 174.700 -0.982 0.000 1.075 75 T CA -0.772 60.917 62.100 -0.685 0.000 0.966 75 T CB 0.021 68.609 68.868 -0.465 0.000 1.001 75 T HN 0.554 nan 8.240 nan 0.000 0.476 76 R N 3.820 123.935 120.500 -0.640 0.000 2.528 76 R HA 0.432 4.772 4.340 0.000 0.000 0.271 76 R C -1.194 174.868 176.300 -0.397 0.000 1.056 76 R CA -0.445 55.397 56.100 -0.430 0.000 1.117 76 R CB 0.818 31.051 30.300 -0.112 0.000 1.085 76 R HN 0.686 nan 8.270 nan 0.000 0.530 77 Y N 1.787 122.063 120.300 -0.041 0.000 2.391 77 Y HA 0.319 4.869 4.550 0.000 0.000 0.341 77 Y C -1.749 174.149 175.900 -0.002 0.000 0.965 77 Y CA -2.553 55.532 58.100 -0.025 0.000 1.067 77 Y CB 2.092 40.540 38.460 -0.020 0.000 1.199 77 Y HN 0.495 nan 8.280 nan 0.000 0.450 78 P HA 0.072 nan 4.420 nan 0.000 0.270 78 P C 0.165 177.514 177.300 0.081 0.000 1.242 78 P CA 0.129 63.285 63.100 0.093 0.000 0.768 78 P CB 0.722 32.461 31.700 0.064 0.000 0.820 79 E N 2.132 122.374 120.200 0.070 0.000 2.301 79 E HA -0.397 3.953 4.350 0.000 0.000 0.224 79 E C 1.527 178.145 176.600 0.030 0.000 1.092 79 E CA 1.843 58.275 56.400 0.052 0.000 0.913 79 E CB -0.372 29.353 29.700 0.041 0.000 0.776 79 E HN 0.496 nan 8.360 nan 0.000 0.465 80 Q N 1.107 120.920 119.800 0.023 0.000 2.096 80 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 80 Q C 1.884 177.880 176.000 -0.006 0.000 0.982 80 Q CA 2.047 57.856 55.803 0.010 0.000 0.850 80 Q CB -0.164 28.580 28.738 0.010 0.000 0.901 80 Q HN 0.403 nan 8.270 nan 0.000 0.422 81 E N -0.913 119.280 120.200 -0.011 0.000 2.150 81 E HA -0.148 4.202 4.350 0.000 0.000 0.193 81 E C 1.924 178.445 176.600 -0.130 0.000 0.985 81 E CA 1.097 57.459 56.400 -0.063 0.000 0.814 81 E CB -0.063 29.612 29.700 -0.043 0.000 0.752 81 E HN 0.488 nan 8.360 nan 0.000 0.466 82 M N -0.031 119.526 119.600 -0.073 0.000 2.086 82 M HA -0.184 4.296 4.480 0.000 0.000 0.261 82 M C 2.260 178.533 176.300 -0.045 0.000 1.067 82 M CA 1.610 56.869 55.300 -0.068 0.000 1.116 82 M CB -0.245 32.376 32.600 0.034 0.000 1.348 82 M HN 0.003 nan 8.290 nan 0.000 0.407 83 R N -0.255 120.235 120.500 -0.017 0.000 2.105 83 R HA -0.132 4.208 4.340 0.000 0.000 0.239 83 R C 2.082 178.378 176.300 -0.007 0.000 1.135 83 R CA 1.486 57.583 56.100 -0.004 0.000 0.967 83 R CB -0.498 29.803 30.300 0.002 0.000 0.861 83 R HN 0.386 nan 8.270 nan 0.000 0.442 84 M N 0.192 119.775 119.600 -0.028 0.000 2.156 84 M HA -0.069 4.411 4.480 0.000 0.000 0.264 84 M C 2.203 178.488 176.300 -0.025 0.000 1.067 84 M CA 1.592 56.879 55.300 -0.022 0.000 1.131 84 M CB 0.131 32.712 32.600 -0.032 0.000 1.368 84 M HN 0.020 nan 8.290 nan 0.000 0.416 85 R N -0.691 119.759 120.500 -0.083 0.000 2.092 85 R HA -0.082 4.258 4.340 0.000 0.000 0.231 85 R C 2.293 178.602 176.300 0.014 0.000 1.119 85 R CA 1.760 57.805 56.100 -0.092 0.000 0.970 85 R CB -0.557 29.577 30.300 -0.275 0.000 0.864 85 R HN 0.455 nan 8.270 nan 0.000 0.440 86 S N 0.417 116.128 115.700 0.020 0.000 2.436 86 S HA -0.152 4.318 4.470 0.000 0.000 0.228 86 S C 2.040 176.741 174.600 0.168 0.000 1.014 86 S CA 0.803 59.062 58.200 0.100 0.000 0.950 86 S CB 0.087 63.319 63.200 0.055 0.000 0.784 86 S HN 0.221 nan 8.310 nan 0.000 0.504 87 Q N 1.672 121.546 119.800 0.124 0.000 2.049 87 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 87 Q C 2.044 178.153 176.000 0.182 0.000 0.971 87 Q CA 1.797 57.697 55.803 0.162 0.000 0.833 87 Q CB -0.517 28.280 28.738 0.097 0.000 0.896 87 Q HN 0.700 nan 8.270 nan 0.000 0.434 88 E N -0.601 119.671 120.200 0.121 0.000 2.058 88 E HA -0.202 4.148 4.350 0.000 0.000 0.194 88 E C 1.722 178.389 176.600 0.112 0.000 0.997 88 E CA 1.280 57.733 56.400 0.088 0.000 0.801 88 E CB -0.291 29.452 29.700 0.071 0.000 0.746 88 E HN 0.437 nan 8.360 nan 0.000 0.450 89 F N 0.182 120.147 119.950 0.025 0.000 2.216 89 F HA -0.260 4.267 4.527 0.000 0.000 0.300 89 F C 2.235 178.073 175.800 0.064 0.000 1.085 89 F CA 1.292 59.309 58.000 0.029 0.000 1.326 89 F CB -0.079 38.940 39.000 0.032 0.000 1.027 89 F HN 0.099 nan 8.300 nan 0.000 0.497 90 Y N 1.299 121.620 120.300 0.034 0.000 2.133 90 Y HA -0.183 4.367 4.550 0.000 0.000 0.287 90 Y C 2.210 178.050 175.900 -0.100 0.000 1.134 90 Y CA 2.105 60.177 58.100 -0.046 0.000 1.133 90 Y CB -0.974 37.495 38.460 0.014 0.000 0.987 90 Y HN 0.137 nan 8.280 nan 0.000 0.502 91 E N 0.000 119.996 120.200 -0.340 0.000 2.160 91 E HA -0.210 4.140 4.350 0.000 0.000 0.195 91 E C 2.183 178.560 176.600 -0.371 0.000 0.991 91 E CA 1.124 57.252 56.400 -0.453 0.000 0.810 91 E CB -0.305 29.287 29.700 -0.181 0.000 0.742 91 E HN 0.405 nan 8.360 nan 0.000 0.466 92 L N 0.521 121.562 121.223 -0.303 0.000 2.109 92 L HA -0.109 4.231 4.340 0.000 0.000 0.207 92 L C 1.905 178.576 176.870 -0.331 0.000 1.086 92 L CA 1.251 55.926 54.840 -0.275 0.000 0.760 92 L CB -0.209 41.682 42.059 -0.280 0.000 0.910 92 L HN 0.234 nan 8.230 nan 0.000 0.437 93 L N -0.125 120.839 121.223 -0.430 0.000 2.249 93 L HA -0.018 4.322 4.340 0.000 0.000 0.207 93 L C 2.097 178.801 176.870 -0.276 0.000 1.090 93 L CA 1.093 55.706 54.840 -0.378 0.000 0.802 93 L CB -1.012 40.799 42.059 -0.413 0.000 0.947 93 L HN 0.272 nan 8.230 nan 0.000 0.453 94 N N 0.002 118.483 118.700 -0.365 0.000 2.381 94 N HA -0.153 4.587 4.740 0.000 0.000 0.182 94 N C 1.349 176.733 175.510 -0.210 0.000 1.025 94 N CA 1.010 53.866 53.050 -0.324 0.000 0.888 94 N CB 0.065 38.205 38.487 -0.578 0.000 0.965 94 N HN 0.258 nan 8.380 nan 0.000 0.438 95 K N -0.024 120.256 120.400 -0.201 0.000 2.551 95 K HA 0.022 4.342 4.320 0.000 0.000 0.192 95 K C 0.330 176.868 176.600 -0.103 0.000 1.027 95 K CA -0.076 56.132 56.287 -0.133 0.000 1.059 95 K CB 0.244 32.672 32.500 -0.121 0.000 0.831 95 K HN 0.126 nan 8.250 nan 0.000 0.508 96 R N 1.968 122.400 120.500 -0.113 0.000 2.340 96 R HA 0.124 4.464 4.340 0.000 0.000 0.300 96 R C -0.577 175.685 176.300 -0.064 0.000 1.069 96 R CA -0.149 55.899 56.100 -0.086 0.000 0.984 96 R CB 0.538 30.781 30.300 -0.094 0.000 1.003 96 R HN -0.060 nan 8.270 nan 0.000 0.459 97 R N 1.995 122.464 120.500 -0.051 0.000 2.795 97 R HA 0.257 4.597 4.340 0.000 0.000 0.275 97 R C -0.766 175.506 176.300 -0.047 0.000 0.981 97 R CA -0.925 55.152 56.100 -0.039 0.000 0.917 97 R CB 2.074 32.360 30.300 -0.023 0.000 1.202 97 R HN 0.604 nan 8.270 nan 0.000 0.469 98 S N 0.820 116.490 115.700 -0.049 0.000 2.533 98 S HA 0.223 4.693 4.470 0.000 0.000 0.282 98 S C 0.117 174.666 174.600 -0.085 0.000 1.304 98 S CA -0.414 57.739 58.200 -0.078 0.000 1.063 98 S CB 0.534 63.689 63.200 -0.075 0.000 0.881 98 S HN 0.254 nan 8.310 nan 0.000 0.493 99 V N 4.750 124.588 119.914 -0.128 0.000 2.531 99 V HA 0.415 4.535 4.120 0.000 0.000 0.301 99 V C 0.459 176.379 176.094 -0.289 0.000 1.034 99 V CA -0.706 61.523 62.300 -0.118 0.000 0.865 99 V CB 1.732 33.528 31.823 -0.045 0.000 0.995 99 V HN 0.862 nan 8.190 nan 0.000 0.424 100 R N 3.108 123.320 120.500 -0.479 0.000 2.577 100 R HA 0.376 4.716 4.340 0.000 0.000 0.344 100 R C -1.144 174.604 176.300 -0.921 0.000 1.037 100 R CA 0.111 55.740 56.100 -0.785 0.000 1.102 100 R CB 0.438 30.258 30.300 -0.801 0.000 1.313 100 R HN 0.591 nan 8.270 nan 0.000 0.561 101 F N 0.631 120.594 119.950 0.022 0.000 2.646 101 F HA 0.408 4.935 4.527 0.000 0.000 0.364 101 F C -0.443 175.386 175.800 0.048 0.000 1.137 101 F CA -1.061 56.979 58.000 0.066 0.000 1.085 101 F CB 0.875 39.901 39.000 0.043 0.000 1.331 101 F HN -0.235 nan 8.300 nan 0.000 0.472 102 I N 1.811 122.484 120.570 0.172 0.000 2.377 102 I HA 0.370 4.540 4.170 0.000 0.000 0.293 102 I C 0.461 176.664 176.117 0.145 0.000 0.987 102 I CA -0.328 61.044 61.300 0.120 0.000 1.185 102 I CB 1.866 39.906 38.000 0.067 0.000 1.341 102 I HN 0.542 nan 8.210 nan 0.000 0.455 103 S N 3.398 119.183 115.700 0.143 0.000 2.614 103 S HA 0.204 4.674 4.470 0.000 0.000 0.265 103 S C 1.104 175.783 174.600 0.132 0.000 1.303 103 S CA 0.130 58.412 58.200 0.137 0.000 1.000 103 S CB 0.785 64.069 63.200 0.140 0.000 0.935 103 S HN 0.686 nan 8.310 nan 0.000 0.551 104 S N 0.713 116.483 115.700 0.117 0.000 2.575 104 S HA 0.200 4.670 4.470 0.000 0.000 0.215 104 S C 0.102 174.777 174.600 0.126 0.000 0.966 104 S CA -0.471 57.794 58.200 0.108 0.000 0.911 104 S CB -0.591 62.662 63.200 0.087 0.000 0.780 104 S HN 0.826 nan 8.310 nan 0.000 0.514 105 E N 2.399 122.694 120.200 0.159 0.000 2.568 105 E HA -0.054 4.296 4.350 0.000 0.000 0.262 105 E C 0.142 176.868 176.600 0.209 0.000 0.961 105 E CA 0.125 56.644 56.400 0.199 0.000 0.945 105 E CB 0.079 29.927 29.700 0.248 0.000 0.924 105 E HN 0.646 nan 8.360 nan 0.000 0.467 106 H N 1.993 121.129 119.070 0.110 0.000 3.001 106 H HA 0.143 4.699 4.556 0.000 0.000 0.334 106 H C -0.338 175.049 175.328 0.099 0.000 1.034 106 H CA -0.414 55.683 56.048 0.081 0.000 1.420 106 H CB 0.468 30.267 29.762 0.062 0.000 1.405 106 H HN 0.249 nan 8.280 nan 0.000 0.593 107 V N 2.802 122.393 119.914 -0.539 0.000 2.850 107 V HA 0.604 4.724 4.120 0.000 0.000 0.315 107 V C -2.596 173.034 176.094 -0.773 0.000 1.064 107 V CA -2.594 59.364 62.300 -0.571 0.000 0.979 107 V CB 1.450 33.025 31.823 -0.414 0.000 1.039 107 V HN 0.815 nan 8.190 nan 0.000 0.452 108 P HA 0.287 nan 4.420 nan 0.000 0.276 108 P C 0.817 178.057 177.300 -0.099 0.000 1.235 108 P CA -0.430 62.577 63.100 -0.156 0.000 0.772 108 P CB 0.710 32.394 31.700 -0.026 0.000 0.871 109 M N 1.782 121.369 119.600 -0.021 0.000 2.088 109 M HA -0.211 4.269 4.480 0.000 0.000 0.256 109 M C 1.750 178.039 176.300 -0.018 0.000 1.071 109 M CA 1.924 57.219 55.300 -0.009 0.000 1.097 109 M CB -1.347 31.272 32.600 0.032 0.000 1.315 109 M HN 0.558 nan 8.290 nan 0.000 0.406 110 E N -0.316 119.882 120.200 -0.004 0.000 2.187 110 E HA -0.187 4.163 4.350 0.000 0.000 0.199 110 E C 1.990 178.573 176.600 -0.028 0.000 1.004 110 E CA 1.504 57.899 56.400 -0.009 0.000 0.813 110 E CB 0.103 29.805 29.700 0.003 0.000 0.736 110 E HN 0.316 nan 8.360 nan 0.000 0.468 111 V N 1.272 121.161 119.914 -0.042 0.000 2.283 111 V HA -0.246 3.874 4.120 0.000 0.000 0.243 111 V C 2.369 178.415 176.094 -0.080 0.000 1.039 111 V CA 1.083 63.346 62.300 -0.060 0.000 1.016 111 V CB -0.315 31.463 31.823 -0.074 0.000 0.650 111 V HN 0.287 nan 8.190 nan 0.000 0.449 112 I N 0.184 120.702 120.570 -0.088 0.000 2.151 112 I HA -0.278 3.892 4.170 0.000 0.000 0.243 112 I C 2.512 178.573 176.117 -0.092 0.000 1.080 112 I CA 1.800 63.045 61.300 -0.092 0.000 1.339 112 I CB -1.238 36.717 38.000 -0.074 0.000 1.039 112 I HN 0.479 nan 8.210 nan 0.000 0.409 113 E N 0.860 121.020 120.200 -0.067 0.000 2.033 113 E HA -0.256 4.094 4.350 0.000 0.000 0.199 113 E C 1.903 178.452 176.600 -0.085 0.000 1.011 113 E CA 1.636 57.998 56.400 -0.064 0.000 0.815 113 E CB -0.139 29.541 29.700 -0.033 0.000 0.755 113 E HN 0.502 nan 8.360 nan 0.000 0.451 114 N N 0.389 119.047 118.700 -0.070 0.000 2.223 114 N HA -0.139 4.601 4.740 0.000 0.000 0.185 114 N C 2.025 177.475 175.510 -0.100 0.000 1.016 114 N CA 1.417 54.425 53.050 -0.070 0.000 0.863 114 N CB -0.356 38.103 38.487 -0.046 0.000 0.983 114 N HN 0.225 nan 8.380 nan 0.000 0.429 115 V N -1.096 118.747 119.914 -0.120 0.000 2.667 115 V HA 0.002 4.122 4.120 0.000 0.000 0.252 115 V C 1.938 177.883 176.094 -0.248 0.000 1.065 115 V CA 1.049 63.259 62.300 -0.150 0.000 1.083 115 V CB -0.554 31.188 31.823 -0.136 0.000 0.692 115 V HN 0.109 nan 8.190 nan 0.000 0.468 116 I N -0.170 120.229 120.570 -0.285 0.000 2.500 116 I HA -0.079 4.091 4.170 0.000 0.000 0.252 116 I C 2.727 178.603 176.117 -0.402 0.000 1.142 116 I CA 1.186 62.187 61.300 -0.499 0.000 1.451 116 I CB -0.342 37.349 38.000 -0.514 0.000 1.093 116 I HN 0.235 nan 8.210 nan 0.000 0.430 117 K N 1.137 121.411 120.400 -0.211 0.000 2.097 117 K HA -0.135 4.185 4.320 0.000 0.000 0.206 117 K C 2.258 178.783 176.600 -0.125 0.000 1.049 117 K CA 1.469 57.683 56.287 -0.122 0.000 0.933 117 K CB -0.206 32.257 32.500 -0.062 0.000 0.717 117 K HN 0.294 nan 8.250 nan 0.000 0.442 118 A N 1.825 124.559 122.820 -0.144 0.000 1.858 118 A HA -0.118 4.202 4.320 0.000 0.000 0.216 118 A C 2.454 179.936 177.584 -0.170 0.000 1.190 118 A CA 1.897 53.864 52.037 -0.117 0.000 0.617 118 A CB -0.760 18.182 19.000 -0.096 0.000 0.827 118 A HN 0.317 nan 8.150 nan 0.000 0.443 119 A N -0.611 122.037 122.820 -0.286 0.000 1.948 119 A HA 0.047 4.367 4.320 0.000 0.000 0.220 119 A C 2.278 179.592 177.584 -0.449 0.000 1.177 119 A CA 1.968 53.785 52.037 -0.366 0.000 0.636 119 A CB -1.283 17.380 19.000 -0.562 0.000 0.815 119 A HN 0.863 nan 8.150 nan 0.000 0.449 120 G N -1.065 107.514 108.800 -0.368 0.000 2.744 120 G HA2 0.041 4.001 3.960 0.000 0.000 0.211 120 G HA3 0.041 4.001 3.960 0.000 0.000 0.211 120 G C 1.304 176.245 174.900 0.069 0.000 1.143 120 G CA 1.418 46.408 45.100 -0.182 0.000 0.788 120 G HN 0.719 nan 8.290 nan 0.000 0.534 121 T N -1.693 112.859 114.554 -0.003 0.000 3.169 121 T HA 0.583 4.933 4.350 0.000 0.000 0.250 121 T C 1.145 175.913 174.700 0.112 0.000 1.111 121 T CA 0.316 62.472 62.100 0.093 0.000 1.010 121 T CB 0.167 69.066 68.868 0.051 0.000 0.984 121 T HN 0.296 nan 8.240 nan 0.000 0.537 122 A N 3.364 126.206 122.820 0.036 0.000 2.425 122 A HA 0.530 4.850 4.320 0.000 0.000 0.242 122 A C -1.505 176.291 177.584 0.353 0.000 1.077 122 A CA -1.351 50.745 52.037 0.098 0.000 0.781 122 A CB -0.169 18.761 19.000 -0.117 0.000 1.020 122 A HN 0.431 nan 8.150 nan 0.000 0.494 123 P HA 0.232 nan 4.420 nan 0.000 0.270 123 P C -0.411 177.095 177.300 0.344 0.000 1.227 123 P CA 0.214 63.469 63.100 0.257 0.000 0.788 123 P CB 0.702 32.491 31.700 0.147 0.000 0.926 124 S N -1.698 114.138 115.700 0.226 0.000 2.543 124 S HA 0.517 4.987 4.470 0.000 0.000 0.274 124 S C -0.100 174.572 174.600 0.120 0.000 1.149 124 S CA -0.658 57.627 58.200 0.141 0.000 0.866 124 S CB 0.660 63.803 63.200 -0.095 0.000 1.111 124 S HN 0.636 nan 8.310 nan 0.000 0.457 125 G N 0.977 109.873 108.800 0.159 0.000 2.178 125 G HA2 0.480 4.440 3.960 0.000 0.000 0.244 125 G HA3 0.480 4.440 3.960 0.000 0.000 0.244 125 G C 1.109 176.121 174.900 0.186 0.000 1.213 125 G CA 0.149 45.391 45.100 0.236 0.000 0.912 125 G HN 2.336 nan 8.290 nan 0.000 0.474 126 A N 2.437 125.341 122.820 0.140 0.000 2.714 126 A HA -0.230 4.090 4.320 0.000 0.000 0.305 126 A C 1.207 178.895 177.584 0.173 0.000 1.520 126 A CA 2.028 54.138 52.037 0.120 0.000 0.879 126 A CB -2.173 16.892 19.000 0.107 0.000 0.976 126 A HN 2.736 nan 8.150 nan 0.000 0.487 127 H N -2.187 116.889 119.070 0.009 0.000 2.677 127 H HA -0.186 4.370 4.556 0.000 0.000 0.321 127 H C 1.164 176.440 175.328 -0.086 0.000 1.171 127 H CA 2.398 58.428 56.048 -0.031 0.000 1.139 127 H CB -1.543 28.213 29.762 -0.010 0.000 1.515 127 H HN 1.229 nan 8.280 nan 0.000 0.423 128 T N -2.923 111.484 114.554 -0.244 0.000 3.051 128 T HA 0.062 4.412 4.350 0.000 0.000 0.255 128 T C 0.820 175.083 174.700 -0.727 0.000 1.085 128 T CA 0.356 62.213 62.100 -0.405 0.000 1.109 128 T CB 0.081 68.741 68.868 -0.346 0.000 0.921 128 T HN 0.598 nan 8.240 nan 0.000 0.488 129 E N 2.201 121.860 120.200 -0.901 0.000 2.183 129 E HA -0.112 4.238 4.350 0.000 0.000 0.196 129 E C -2.196 173.491 176.600 -1.522 0.000 1.364 129 E CA 0.276 55.740 56.400 -1.560 0.000 0.700 129 E CB -0.845 28.270 29.700 -0.975 0.000 1.106 129 E HN 0.525 nan 8.360 nan 0.000 0.347 130 P HA 0.020 nan 4.420 nan 0.000 0.228 130 P C -0.957 176.193 177.300 -0.249 0.000 1.764 130 P CA 0.054 62.737 63.100 -0.695 0.000 0.929 130 P CB -0.736 30.637 31.700 -0.546 0.000 1.675 131 W N -0.859 120.378 121.300 -0.104 0.000 2.736 131 W HA 0.701 5.361 4.660 0.000 0.000 0.335 131 W C -0.953 175.437 176.519 -0.216 0.000 1.059 131 W CA -1.339 55.879 57.345 -0.211 0.000 1.226 131 W CB 0.081 29.356 29.460 -0.307 0.000 1.416 131 W HN -0.323 nan 8.180 nan 0.000 0.505 132 T N 3.092 117.621 114.554 -0.042 0.000 2.879 132 T HA 0.509 4.859 4.350 0.000 0.000 0.290 132 T C -1.416 173.218 174.700 -0.110 0.000 0.993 132 T CA -0.502 61.605 62.100 0.011 0.000 0.975 132 T CB 0.548 69.433 68.868 0.029 0.000 0.981 132 T HN 0.224 nan 8.240 nan 0.000 0.439 133 F N 1.986 122.048 119.950 0.186 0.000 2.334 133 F HA 0.446 4.973 4.527 0.000 0.000 0.367 133 F C 0.268 176.154 175.800 0.142 0.000 1.115 133 F CA -1.081 57.010 58.000 0.152 0.000 1.116 133 F CB 0.897 39.943 39.000 0.077 0.000 1.230 133 F HN 0.189 nan 8.300 nan 0.000 0.484 134 V N 5.147 125.252 119.914 0.318 0.000 2.353 134 V HA 0.173 4.293 4.120 0.000 0.000 0.264 134 V C 0.090 176.304 176.094 0.200 0.000 1.049 134 V CA -0.618 61.822 62.300 0.232 0.000 0.896 134 V CB 0.931 32.905 31.823 0.251 0.000 1.025 134 V HN 0.450 nan 8.190 nan 0.000 0.475 135 V N 6.647 126.651 119.914 0.150 0.000 2.432 135 V HA 0.321 4.441 4.120 0.000 0.000 0.271 135 V C 0.040 176.188 176.094 0.089 0.000 1.046 135 V CA -0.207 62.158 62.300 0.108 0.000 0.945 135 V CB 1.654 33.526 31.823 0.080 0.000 0.992 135 V HN 0.615 nan 8.190 nan 0.000 0.471 136 V N 6.406 126.370 119.914 0.084 0.000 2.407 136 V HA 0.404 4.524 4.120 0.000 0.000 0.291 136 V C 0.196 176.328 176.094 0.064 0.000 1.018 136 V CA -0.728 61.616 62.300 0.074 0.000 0.842 136 V CB 1.383 33.255 31.823 0.081 0.000 0.996 136 V HN 1.009 nan 8.190 nan 0.000 0.426 137 K N 1.585 122.020 120.400 0.059 0.000 2.391 137 K HA 0.233 4.553 4.320 0.000 0.000 0.197 137 K C 0.433 177.069 176.600 0.060 0.000 1.087 137 K CA -0.184 56.139 56.287 0.059 0.000 1.012 137 K CB -0.014 32.521 32.500 0.059 0.000 0.925 137 K HN 0.511 nan 8.250 nan 0.000 0.547 138 D N 2.879 123.313 120.400 0.057 0.000 2.451 138 D HA 0.022 4.662 4.640 0.000 0.000 0.254 138 D C -1.551 174.785 176.300 0.060 0.000 1.204 138 D CA -1.596 52.435 54.000 0.053 0.000 0.896 138 D CB 1.039 41.868 40.800 0.048 0.000 1.136 138 D HN -0.053 nan 8.370 nan 0.000 0.499 139 P HA -0.124 nan 4.420 nan 0.000 0.216 139 P C 0.833 178.180 177.300 0.079 0.000 1.150 139 P CA 0.839 63.977 63.100 0.062 0.000 0.837 139 P CB 0.221 31.946 31.700 0.041 0.000 0.786 140 D N -0.930 119.508 120.400 0.063 0.000 2.116 140 D HA -0.193 4.447 4.640 0.000 0.000 0.193 140 D C 1.817 178.179 176.300 0.102 0.000 0.998 140 D CA 1.444 55.490 54.000 0.077 0.000 0.836 140 D CB -0.351 40.480 40.800 0.052 0.000 0.951 140 D HN 0.135 nan 8.370 nan 0.000 0.449 141 M N 0.927 120.574 119.600 0.079 0.000 2.236 141 M HA -0.052 4.428 4.480 0.000 0.000 0.266 141 M C 1.833 178.178 176.300 0.075 0.000 1.070 141 M CA 1.297 56.639 55.300 0.070 0.000 1.137 141 M CB 0.095 32.730 32.600 0.059 0.000 1.378 141 M HN -0.242 nan 8.290 nan 0.000 0.426 142 K N -1.118 119.334 120.400 0.087 0.000 2.103 142 K HA -0.231 4.089 4.320 0.000 0.000 0.207 142 K C 2.212 178.864 176.600 0.088 0.000 1.048 142 K CA 1.481 57.819 56.287 0.084 0.000 0.930 142 K CB -0.575 31.978 32.500 0.090 0.000 0.716 142 K HN 0.560 nan 8.250 nan 0.000 0.444 143 H N 1.055 120.137 119.070 0.021 0.000 2.423 143 H HA -0.053 4.503 4.556 0.000 0.000 0.297 143 H C 1.462 176.797 175.328 0.012 0.000 1.075 143 H CA 1.452 57.507 56.048 0.013 0.000 1.342 143 H CB 0.440 30.209 29.762 0.012 0.000 1.395 143 H HN 0.112 nan 8.280 nan 0.000 0.530 144 K N -0.016 120.369 120.400 -0.025 0.000 2.243 144 K HA 0.005 4.325 4.320 0.000 0.000 0.201 144 K C 2.232 178.793 176.600 -0.065 0.000 1.051 144 K CA 0.540 56.792 56.287 -0.058 0.000 0.970 144 K CB 0.378 32.886 32.500 0.013 0.000 0.755 144 K HN 0.239 nan 8.250 nan 0.000 0.465 145 I N 0.943 121.493 120.570 -0.034 0.000 2.226 145 I HA -0.270 3.900 4.170 0.000 0.000 0.245 145 I C 2.663 178.741 176.117 -0.065 0.000 1.100 145 I CA 1.138 62.425 61.300 -0.023 0.000 1.374 145 I CB -0.187 37.822 38.000 0.015 0.000 1.057 145 I HN 0.125 nan 8.210 nan 0.000 0.413 146 R N 1.098 121.529 120.500 -0.115 0.000 2.083 146 R HA -0.210 4.130 4.340 0.000 0.000 0.237 146 R C 2.173 178.372 176.300 -0.169 0.000 1.137 146 R CA 1.877 57.885 56.100 -0.154 0.000 0.951 146 R CB -0.165 30.020 30.300 -0.191 0.000 0.851 146 R HN 0.397 nan 8.270 nan 0.000 0.434 147 E N 0.337 120.387 120.200 -0.249 0.000 2.035 147 E HA -0.262 4.088 4.350 0.000 0.000 0.204 147 E C 2.111 178.657 176.600 -0.090 0.000 1.025 147 E CA 2.053 58.351 56.400 -0.170 0.000 0.835 147 E CB -0.309 29.292 29.700 -0.165 0.000 0.764 147 E HN 0.367 nan 8.360 nan 0.000 0.457 148 I N 1.156 121.684 120.570 -0.070 0.000 2.087 148 I HA -0.339 3.831 4.170 0.000 0.000 0.240 148 I C 2.518 178.617 176.117 -0.030 0.000 1.054 148 I CA 1.276 62.553 61.300 -0.038 0.000 1.311 148 I CB -0.394 37.593 38.000 -0.021 0.000 1.024 148 I HN 0.181 nan 8.210 nan 0.000 0.402 149 I N 0.216 120.769 120.570 -0.028 0.000 2.226 149 I HA -0.285 3.885 4.170 0.000 0.000 0.245 149 I C 2.476 178.598 176.117 0.008 0.000 1.100 149 I CA 1.664 62.958 61.300 -0.010 0.000 1.374 149 I CB -0.655 37.336 38.000 -0.015 0.000 1.057 149 I HN 0.348 nan 8.210 nan 0.000 0.413 150 E N 0.585 120.784 120.200 -0.001 0.000 2.072 150 E HA -0.243 4.107 4.350 0.000 0.000 0.191 150 E C 2.125 178.742 176.600 0.028 0.000 0.985 150 E CA 0.928 57.360 56.400 0.053 0.000 0.801 150 E CB -0.022 29.703 29.700 0.042 0.000 0.750 150 E HN 0.394 nan 8.360 nan 0.000 0.452 151 E N 0.524 120.711 120.200 -0.022 0.000 2.049 151 E HA -0.245 4.105 4.350 0.000 0.000 0.198 151 E C 1.901 178.461 176.600 -0.067 0.000 1.007 151 E CA 1.175 57.541 56.400 -0.056 0.000 0.809 151 E CB 0.171 29.842 29.700 -0.049 0.000 0.749 151 E HN 0.181 nan 8.360 nan 0.000 0.450 152 E N 0.137 120.316 120.200 -0.035 0.000 2.112 152 E HA -0.123 4.227 4.350 0.000 0.000 0.190 152 E C 1.978 178.568 176.600 -0.016 0.000 0.979 152 E CA 0.573 56.953 56.400 -0.034 0.000 0.814 152 E CB -0.043 29.643 29.700 -0.023 0.000 0.762 152 E HN 0.347 nan 8.360 nan 0.000 0.460 153 E N 0.981 121.210 120.200 0.049 0.000 2.150 153 E HA -0.147 4.203 4.350 0.000 0.000 0.193 153 E C 1.950 178.693 176.600 0.238 0.000 0.985 153 E CA 0.336 56.837 56.400 0.168 0.000 0.814 153 E CB -0.008 29.861 29.700 0.281 0.000 0.752 153 E HN 0.368 nan 8.360 nan 0.000 0.466 154 E N 0.732 120.917 120.200 -0.025 0.000 2.033 154 E HA -0.207 4.143 4.350 0.000 0.000 0.199 154 E C 2.144 178.553 176.600 -0.318 0.000 1.011 154 E CA 1.079 57.152 56.400 -0.545 0.000 0.815 154 E CB 0.011 29.222 29.700 -0.815 0.000 0.755 154 E HN 0.135 nan 8.360 nan 0.000 0.451 155 I N 1.911 122.361 120.570 -0.200 0.000 2.151 155 I HA -0.307 3.863 4.170 0.000 0.000 0.243 155 I C 2.017 178.074 176.117 -0.100 0.000 1.080 155 I CA 1.244 62.462 61.300 -0.137 0.000 1.339 155 I CB -1.745 36.195 38.000 -0.100 0.000 1.039 155 I HN 0.152 nan 8.210 nan 0.000 0.409 156 N N 0.836 119.484 118.700 -0.087 0.000 2.036 156 N HA -0.233 4.507 4.740 0.000 0.000 0.195 156 N C 1.985 177.364 175.510 -0.219 0.000 1.037 156 N CA 1.591 54.538 53.050 -0.173 0.000 0.855 156 N CB -0.795 37.548 38.487 -0.241 0.000 1.033 156 N HN 0.413 nan 8.380 nan 0.000 0.423 157 Y N 0.653 120.881 120.300 -0.119 0.000 2.352 157 Y HA 0.068 4.618 4.550 0.000 0.000 0.292 157 Y C 2.428 178.295 175.900 -0.056 0.000 1.136 157 Y CA 0.847 58.920 58.100 -0.045 0.000 1.227 157 Y CB -0.059 38.509 38.460 0.180 0.000 0.991 157 Y HN 0.048 nan 8.280 nan 0.000 0.545 158 M N -1.336 118.278 119.600 0.022 0.000 2.394 158 M HA -0.075 4.405 4.480 0.000 0.000 0.266 158 M C 1.912 178.196 176.300 -0.027 0.000 1.098 158 M CA 1.573 56.856 55.300 -0.029 0.000 1.149 158 M CB 0.263 32.785 32.600 -0.131 0.000 1.369 158 M HN 0.075 nan 8.290 nan 0.000 0.450 159 K N -1.351 119.022 120.400 -0.044 0.000 2.658 159 K HA 0.118 4.438 4.320 0.000 0.000 0.202 159 K C 1.742 178.323 176.600 -0.032 0.000 1.563 159 K CA 0.007 56.273 56.287 -0.035 0.000 1.129 159 K CB 0.757 33.230 32.500 -0.044 0.000 1.507 159 K HN -0.047 nan 8.250 nan 0.000 0.581 160 R N -0.007 120.459 120.500 -0.058 0.000 2.167 160 R HA 0.302 4.642 4.340 0.000 0.000 0.201 160 R C 1.879 178.153 176.300 -0.044 0.000 1.024 160 R CA 0.431 56.501 56.100 -0.049 0.000 1.053 160 R CB 0.241 30.502 30.300 -0.065 0.000 0.987 160 R HN 0.077 nan 8.270 nan 0.000 0.493 161 M N 0.339 119.855 119.600 -0.139 0.000 2.460 161 M HA 0.107 4.587 4.480 0.000 0.000 0.263 161 M C 0.639 177.019 176.300 0.134 0.000 1.071 161 M CA 0.921 56.151 55.300 -0.117 0.000 1.096 161 M CB 0.173 32.388 32.600 -0.641 0.000 1.408 161 M HN 0.345 nan 8.290 nan 0.000 0.463 162 G N 0.724 109.558 108.800 0.057 0.000 2.787 162 G HA2 -0.237 3.723 3.960 0.000 0.000 0.685 162 G HA3 -0.237 3.723 3.960 0.000 0.000 0.685 162 G C 0.054 175.011 174.900 0.095 0.000 1.437 162 G CA -0.220 44.932 45.100 0.086 0.000 0.872 162 G HN 0.321 nan 8.290 nan 0.000 0.566 163 K N -0.139 120.310 120.400 0.081 0.000 2.002 163 K HA -0.082 4.238 4.320 0.000 0.000 0.209 163 K C 2.886 179.551 176.600 0.109 0.000 1.048 163 K CA 1.437 57.772 56.287 0.082 0.000 0.930 163 K CB -0.187 32.350 32.500 0.062 0.000 0.714 163 K HN 0.418 nan 8.250 nan 0.000 0.438 164 R N 0.436 121.001 120.500 0.108 0.000 2.136 164 R HA -0.233 4.107 4.340 0.000 0.000 0.242 164 R C 2.022 178.429 176.300 0.177 0.000 1.131 164 R CA 1.768 57.933 56.100 0.108 0.000 0.937 164 R CB -1.002 29.342 30.300 0.074 0.000 0.863 164 R HN 0.460 nan 8.270 nan 0.000 0.435 165 W N 1.223 122.514 121.300 -0.015 0.000 2.311 165 W HA -0.209 4.451 4.660 0.000 0.000 0.326 165 W C 2.218 178.722 176.519 -0.025 0.000 1.239 165 W CA 1.324 58.650 57.345 -0.031 0.000 1.258 165 W CB -1.033 28.390 29.460 -0.061 0.000 1.165 165 W HN -0.088 nan 8.180 nan 0.000 0.466 166 V N 0.984 121.011 119.914 0.188 0.000 2.277 166 V HA -0.435 3.685 4.120 0.000 0.000 0.253 166 V C 2.341 178.525 176.094 0.150 0.000 1.067 166 V CA 3.003 65.347 62.300 0.074 0.000 1.047 166 V CB -1.576 30.293 31.823 0.076 0.000 0.649 166 V HN 0.223 nan 8.190 nan 0.000 0.447 167 T N -0.840 113.801 114.554 0.145 0.000 2.708 167 T HA -0.195 4.155 4.350 0.000 0.000 0.266 167 T C 1.577 176.353 174.700 0.126 0.000 1.037 167 T CA 1.549 63.721 62.100 0.120 0.000 1.146 167 T CB -0.486 68.439 68.868 0.095 0.000 0.865 167 T HN 0.469 nan 8.240 nan 0.000 0.435 168 D N 0.851 121.341 120.400 0.151 0.000 2.357 168 D HA -0.036 4.604 4.640 0.000 0.000 0.216 168 D C 1.577 177.971 176.300 0.157 0.000 0.973 168 D CA 0.713 54.797 54.000 0.140 0.000 0.912 168 D CB -0.130 40.754 40.800 0.139 0.000 0.900 168 D HN 0.371 nan 8.370 nan 0.000 0.501 169 L N -0.325 121.007 121.223 0.181 0.000 2.638 169 L HA 0.071 4.411 4.340 0.000 0.000 0.232 169 L C 2.048 179.001 176.870 0.138 0.000 1.099 169 L CA -0.154 54.791 54.840 0.175 0.000 0.883 169 L CB 0.307 42.487 42.059 0.203 0.000 1.136 169 L HN -0.204 nan 8.230 nan 0.000 0.492 170 K N 1.643 122.115 120.400 0.119 0.000 2.015 170 K HA -0.227 4.093 4.320 0.000 0.000 0.216 170 K C 1.803 178.445 176.600 0.071 0.000 1.052 170 K CA 1.736 58.076 56.287 0.089 0.000 0.937 170 K CB -0.567 31.978 32.500 0.075 0.000 0.719 170 K HN 0.407 nan 8.250 nan 0.000 0.446 171 K N 0.800 121.241 120.400 0.068 0.000 2.207 171 K HA -0.178 4.142 4.320 0.000 0.000 0.208 171 K C 2.063 178.699 176.600 0.060 0.000 1.046 171 K CA 1.695 58.016 56.287 0.057 0.000 0.929 171 K CB -0.502 32.030 32.500 0.053 0.000 0.720 171 K HN 0.152 nan 8.250 nan 0.000 0.463 172 L N -0.117 121.149 121.223 0.073 0.000 2.585 172 L HA 0.210 4.550 4.340 0.000 0.000 0.226 172 L C 0.433 177.345 176.870 0.069 0.000 1.113 172 L CA -0.191 54.692 54.840 0.071 0.000 0.876 172 L CB -0.127 41.977 42.059 0.076 0.000 1.072 172 L HN 0.079 nan 8.230 nan 0.000 0.468 173 R N -0.105 120.432 120.500 0.061 0.000 3.770 173 R HA -0.140 4.200 4.340 0.000 0.000 0.305 173 R C 0.143 176.448 176.300 0.009 0.000 1.184 173 R CA 0.820 56.941 56.100 0.035 0.000 0.823 173 R CB -2.564 27.765 30.300 0.049 0.000 1.285 173 R HN 0.519 nan 8.270 nan 0.000 0.499 174 T N -1.003 113.563 114.554 0.020 0.000 2.909 174 T HA 0.511 4.861 4.350 0.000 0.000 0.289 174 T C 0.506 175.091 174.700 -0.191 0.000 1.005 174 T CA -0.328 61.756 62.100 -0.027 0.000 1.084 174 T CB 1.883 70.799 68.868 0.079 0.000 0.975 174 T HN 0.369 nan 8.240 nan 0.000 0.509 175 N N 0.641 119.078 118.700 -0.438 0.000 3.566 175 N HA 0.372 5.112 4.740 0.000 0.000 0.354 175 N C 0.223 175.263 175.510 -0.783 0.000 1.632 175 N CA -1.069 51.375 53.050 -1.011 0.000 0.690 175 N CB -0.159 37.533 38.487 -1.325 0.000 2.273 175 N HN 0.793 nan 8.380 nan 0.000 0.643 176 W N -0.791 120.178 121.300 -0.551 0.000 3.197 176 W HA 0.560 5.220 4.660 0.000 0.000 0.274 176 W C -0.552 175.867 176.519 -0.168 0.000 1.297 176 W CA -0.698 56.498 57.345 -0.249 0.000 1.662 176 W CB -0.524 28.834 29.460 -0.170 0.000 1.106 176 W HN 0.117 nan 8.180 nan 0.000 0.663 177 I N 3.650 123.885 120.570 -0.557 0.000 2.452 177 I HA 0.074 4.244 4.170 0.000 0.000 0.287 177 I C 0.180 176.149 176.117 -0.247 0.000 1.079 177 I CA 0.192 61.330 61.300 -0.270 0.000 1.387 177 I CB 0.579 38.403 38.000 -0.293 0.000 1.404 177 I HN -0.177 nan 8.210 nan 0.000 0.522 178 K N 6.829 127.077 120.400 -0.254 0.000 2.562 178 K HA 0.151 4.471 4.320 0.000 0.000 0.206 178 K C 0.562 176.835 176.600 -0.544 0.000 1.033 178 K CA -0.207 55.772 56.287 -0.513 0.000 1.029 178 K CB 1.021 33.173 32.500 -0.579 0.000 1.393 178 K HN 0.550 nan 8.250 nan 0.000 0.539 179 E N 0.999 120.991 120.200 -0.346 0.000 2.204 179 E HA -0.199 4.151 4.350 0.000 0.000 0.194 179 E C 1.063 177.583 176.600 -0.134 0.000 0.989 179 E CA 1.385 57.691 56.400 -0.156 0.000 0.824 179 E CB 0.005 29.701 29.700 -0.006 0.000 0.756 179 E HN 0.570 nan 8.360 nan 0.000 0.477 180 Y N -0.750 119.544 120.300 -0.010 0.000 2.421 180 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 180 Y C 1.760 177.663 175.900 0.006 0.000 1.136 180 Y CA 0.322 58.418 58.100 -0.007 0.000 1.255 180 Y CB -0.502 37.927 38.460 -0.053 0.000 0.991 180 Y HN -0.040 nan 8.280 nan 0.000 0.552 181 L N 0.395 121.536 121.223 -0.138 0.000 2.079 181 L HA -0.202 4.138 4.340 0.000 0.000 0.210 181 L C 1.916 178.809 176.870 0.039 0.000 1.081 181 L CA 1.620 56.447 54.840 -0.021 0.000 0.752 181 L CB -0.460 41.522 42.059 -0.128 0.000 0.896 181 L HN 0.294 nan 8.230 nan 0.000 0.433 182 D N -0.949 119.472 120.400 0.035 0.000 2.197 182 D HA -0.091 4.549 4.640 0.000 0.000 0.212 182 D C 2.274 178.625 176.300 0.084 0.000 0.963 182 D CA 1.819 55.871 54.000 0.087 0.000 0.864 182 D CB -0.038 40.833 40.800 0.117 0.000 1.009 182 D HN 0.325 nan 8.370 nan 0.000 0.479 183 T N 0.207 114.812 114.554 0.086 0.000 2.622 183 T HA -0.060 4.290 4.350 0.000 0.000 0.266 183 T C 1.261 176.022 174.700 0.102 0.000 1.047 183 T CA 1.080 63.238 62.100 0.097 0.000 1.159 183 T CB -0.640 68.296 68.868 0.115 0.000 0.863 183 T HN 0.115 nan 8.240 nan 0.000 0.422 184 A N 3.599 126.490 122.820 0.118 0.000 2.555 184 A HA 0.362 4.682 4.320 0.000 0.000 0.233 184 A C -0.611 177.016 177.584 0.072 0.000 1.060 184 A CA -0.698 51.396 52.037 0.094 0.000 0.759 184 A CB 0.097 19.156 19.000 0.099 0.000 0.995 184 A HN 0.474 nan 8.150 nan 0.000 0.506 185 P HA 0.104 nan 4.420 nan 0.000 0.235 185 P C -0.157 177.162 177.300 0.031 0.000 1.177 185 P CA 0.599 63.727 63.100 0.047 0.000 0.785 185 P CB 0.192 31.914 31.700 0.036 0.000 0.885 186 V N 0.904 120.826 119.914 0.013 0.000 2.760 186 V HA 0.336 4.456 4.120 0.000 0.000 0.309 186 V C -0.175 175.937 176.094 0.030 0.000 1.077 186 V CA -0.754 61.553 62.300 0.013 0.000 0.910 186 V CB 2.682 34.491 31.823 -0.023 0.000 1.008 186 V HN -0.131 nan 8.190 nan 0.000 0.424 187 L N 5.182 126.435 121.223 0.050 0.000 2.334 187 L HA 0.675 5.015 4.340 0.000 0.000 0.276 187 L C -0.883 176.029 176.870 0.070 0.000 1.014 187 L CA -0.612 54.266 54.840 0.063 0.000 0.815 187 L CB 2.120 44.227 42.059 0.079 0.000 1.268 187 L HN 0.466 nan 8.230 nan 0.000 0.428 188 I N 3.711 124.324 120.570 0.071 0.000 2.447 188 I HA 0.331 4.501 4.170 0.000 0.000 0.287 188 I C -1.187 174.994 176.117 0.106 0.000 1.023 188 I CA -0.607 60.757 61.300 0.106 0.000 1.083 188 I CB 2.125 40.184 38.000 0.098 0.000 1.245 188 I HN 0.279 nan 8.210 nan 0.000 0.434 189 L N 7.386 128.698 121.223 0.148 0.000 2.298 189 L HA 0.468 4.808 4.340 0.000 0.000 0.284 189 L C -0.321 176.610 176.870 0.102 0.000 1.013 189 L CA -0.229 54.650 54.840 0.065 0.000 0.824 189 L CB 1.315 43.424 42.059 0.083 0.000 1.221 189 L HN 0.407 nan 8.230 nan 0.000 0.418 190 I N 4.094 124.644 120.570 -0.034 0.000 2.396 190 I HA 0.247 4.417 4.170 0.000 0.000 0.289 190 I C -0.368 175.653 176.117 -0.160 0.000 1.056 190 I CA 0.509 61.760 61.300 -0.082 0.000 1.365 190 I CB 0.004 37.945 38.000 -0.098 0.000 1.407 190 I HN 0.277 nan 8.210 nan 0.000 0.509 191 F N 5.694 125.567 119.950 -0.128 0.000 2.480 191 F HA 0.463 4.990 4.527 0.000 0.000 0.329 191 F C 0.376 176.132 175.800 -0.073 0.000 1.091 191 F CA -0.988 56.965 58.000 -0.077 0.000 0.972 191 F CB 1.394 40.355 39.000 -0.066 0.000 1.150 191 F HN 0.345 nan 8.300 nan 0.000 0.467 192 K N 2.429 122.915 120.400 0.143 0.000 2.143 192 K HA 0.400 4.720 4.320 0.000 0.000 0.272 192 K C -1.066 175.614 176.600 0.133 0.000 1.001 192 K CA -0.802 55.555 56.287 0.117 0.000 0.915 192 K CB 1.112 33.666 32.500 0.090 0.000 1.047 192 K HN 0.646 nan 8.250 nan 0.000 0.458 193 Q N 2.407 122.295 119.800 0.146 0.000 2.377 193 Q HA 0.063 4.403 4.340 0.000 0.000 0.249 193 Q C 1.066 177.198 176.000 0.219 0.000 1.005 193 Q CA -0.557 55.381 55.803 0.225 0.000 0.912 193 Q CB 1.369 30.307 28.738 0.335 0.000 1.223 193 Q HN 0.702 nan 8.270 nan 0.000 0.459 194 V N -0.126 119.817 119.914 0.049 0.000 2.809 194 V HA -0.095 4.025 4.120 0.000 0.000 0.256 194 V C 0.309 176.344 176.094 -0.098 0.000 1.080 194 V CA 1.333 63.619 62.300 -0.022 0.000 1.102 194 V CB -1.065 30.726 31.823 -0.053 0.000 0.705 194 V HN 0.888 nan 8.190 nan 0.000 0.475 195 H N -2.443 116.481 119.070 -0.243 0.000 2.948 195 H HA 0.848 5.404 4.556 0.000 0.000 0.315 195 H C -0.269 174.482 175.328 -0.962 0.000 1.360 195 H CA -0.494 55.120 56.048 -0.723 0.000 1.125 195 H CB 1.155 30.578 29.762 -0.565 0.000 1.844 195 H HN 0.256 nan 8.280 nan 0.000 0.529 196 G N -0.870 107.360 108.800 -0.951 0.000 3.166 196 G HA2 0.571 4.531 3.960 0.000 0.000 0.267 196 G HA3 0.571 4.531 3.960 0.000 0.000 0.267 196 G C -1.792 172.670 174.900 -0.731 0.000 1.256 196 G CA -1.010 43.759 45.100 -0.551 0.000 0.859 196 G HN 0.400 nan 8.290 nan 0.000 0.590 197 F N 0.401 120.273 119.950 -0.129 0.000 2.573 197 F HA 0.632 5.159 4.527 0.000 0.000 0.316 197 F C 0.648 176.419 175.800 -0.049 0.000 1.148 197 F CA -0.655 57.281 58.000 -0.106 0.000 0.940 197 F CB 2.250 41.190 39.000 -0.101 0.000 1.214 197 F HN 0.661 nan 8.300 nan 0.000 0.448 198 A N 1.864 124.751 122.820 0.111 0.000 2.466 198 A HA 0.490 4.810 4.320 0.000 0.000 0.238 198 A C 1.424 179.065 177.584 0.095 0.000 1.074 198 A CA 0.351 52.432 52.037 0.073 0.000 0.774 198 A CB 0.063 19.087 19.000 0.039 0.000 1.015 198 A HN 1.172 nan 8.150 nan 0.000 0.498 199 A N 1.482 124.341 122.820 0.066 0.000 1.954 199 A HA -0.270 4.050 4.320 0.000 0.000 0.222 199 A C 1.701 179.312 177.584 0.045 0.000 1.199 199 A CA 2.133 54.201 52.037 0.052 0.000 0.657 199 A CB -0.968 18.056 19.000 0.040 0.000 0.823 199 A HN 1.045 nan 8.150 nan 0.000 0.463 200 N N -1.311 117.416 118.700 0.045 0.000 2.515 200 N HA 0.192 4.932 4.740 0.000 0.000 0.191 200 N C 1.066 176.603 175.510 0.046 0.000 1.182 200 N CA 1.121 54.192 53.050 0.035 0.000 0.879 200 N CB -0.020 38.483 38.487 0.027 0.000 0.984 200 N HN 0.847 nan 8.380 nan 0.000 0.453 201 G N 0.401 109.248 108.800 0.079 0.000 2.176 201 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 201 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 201 G C 0.063 175.101 174.900 0.231 0.000 0.979 201 G CA 0.303 45.468 45.100 0.109 0.000 0.641 201 G HN 0.507 nan 8.290 nan 0.000 0.530 202 K N 1.167 121.655 120.400 0.146 0.000 2.098 202 K HA 0.599 4.919 4.320 0.000 0.000 0.261 202 K C 0.663 177.223 176.600 -0.066 0.000 0.987 202 K CA -0.827 55.504 56.287 0.073 0.000 0.916 202 K CB 0.506 33.007 32.500 0.002 0.000 1.039 202 K HN 0.166 nan 8.250 nan 0.000 0.455 203 K N 2.946 123.181 120.400 -0.275 0.000 2.511 203 K HA -0.048 4.272 4.320 0.000 0.000 0.280 203 K C -0.334 175.993 176.600 -0.456 0.000 1.008 203 K CA 0.731 56.629 56.287 -0.649 0.000 1.050 203 K CB 0.215 32.306 32.500 -0.680 0.000 0.889 203 K HN 0.586 nan 8.250 nan 0.000 0.484 204 K N 0.317 120.404 120.400 -0.521 0.000 2.318 204 K HA 0.382 4.702 4.320 0.000 0.000 0.249 204 K C -0.765 175.572 176.600 -0.438 0.000 0.942 204 K CA -1.039 55.044 56.287 -0.339 0.000 0.808 204 K CB 1.540 33.944 32.500 -0.160 0.000 1.189 204 K HN 0.063 nan 8.250 nan 0.000 0.428 205 V N 2.573 122.274 119.914 -0.355 0.000 2.614 205 V HA 0.060 4.180 4.120 0.000 0.000 0.291 205 V C -0.129 175.712 176.094 -0.422 0.000 1.049 205 V CA -0.322 61.664 62.300 -0.524 0.000 1.038 205 V CB 0.231 31.590 31.823 -0.774 0.000 0.980 205 V HN 0.744 nan 8.190 nan 0.000 0.481 206 H N 4.351 123.167 119.070 -0.424 0.000 2.702 206 H HA 0.305 4.861 4.556 0.000 0.000 0.252 206 H C -0.863 174.295 175.328 -0.282 0.000 1.493 206 H CA -0.724 55.162 56.048 -0.271 0.000 1.273 206 H CB -0.024 29.648 29.762 -0.150 0.000 1.537 206 H HN 0.611 nan 8.280 nan 0.000 0.547 207 Y N 0.972 121.285 120.300 0.022 0.000 2.805 207 Y HA -0.196 4.354 4.550 0.000 0.000 0.331 207 Y C 0.423 176.337 175.900 0.023 0.000 1.241 207 Y CA 0.134 58.175 58.100 -0.099 0.000 1.546 207 Y CB -0.463 37.962 38.460 -0.057 0.000 1.248 207 Y HN 0.564 nan 8.280 nan 0.000 0.559 208 Y N 1.001 121.399 120.300 0.164 0.000 3.001 208 Y HA -0.365 4.185 4.550 0.000 0.000 0.199 208 Y C 1.011 176.965 175.900 0.090 0.000 1.320 208 Y CA 0.475 58.641 58.100 0.111 0.000 0.974 208 Y CB -1.669 36.859 38.460 0.112 0.000 1.291 208 Y HN 0.742 nan 8.280 nan 0.000 0.465 209 N N -0.418 118.379 118.700 0.161 0.000 2.300 209 N HA -0.111 4.629 4.740 0.000 0.000 0.179 209 N C 1.552 177.146 175.510 0.140 0.000 1.016 209 N CA 1.167 54.292 53.050 0.125 0.000 0.876 209 N CB -0.165 38.381 38.487 0.099 0.000 0.979 209 N HN 0.730 nan 8.380 nan 0.000 0.432 210 E N 0.842 121.122 120.200 0.133 0.000 2.047 210 E HA -0.072 4.278 4.350 0.000 0.000 0.191 210 E C 1.719 178.397 176.600 0.131 0.000 0.987 210 E CA 1.011 57.480 56.400 0.115 0.000 0.799 210 E CB -0.102 29.652 29.700 0.091 0.000 0.752 210 E HN 0.406 nan 8.360 nan 0.000 0.449 211 I N 0.824 121.487 120.570 0.155 0.000 2.208 211 I HA -0.283 3.888 4.170 0.000 0.000 0.245 211 I C 2.472 178.682 176.117 0.155 0.000 1.097 211 I CA 0.982 62.361 61.300 0.132 0.000 1.363 211 I CB -0.235 37.829 38.000 0.107 0.000 1.051 211 I HN 0.085 nan 8.210 nan 0.000 0.413 212 S N 0.466 116.290 115.700 0.207 0.000 2.348 212 S HA -0.137 4.333 4.470 0.000 0.000 0.221 212 S C 2.128 176.961 174.600 0.387 0.000 1.033 212 S CA 1.387 59.764 58.200 0.295 0.000 1.010 212 S CB -0.427 62.933 63.200 0.267 0.000 0.891 212 S HN 0.234 nan 8.310 nan 0.000 0.442 213 V N 1.868 121.980 119.914 0.330 0.000 2.343 213 V HA -0.165 3.955 4.120 0.000 0.000 0.247 213 V C 2.454 178.635 176.094 0.145 0.000 1.051 213 V CA 1.909 64.387 62.300 0.298 0.000 1.036 213 V CB -1.013 30.923 31.823 0.188 0.000 0.654 213 V HN 0.413 nan 8.190 nan 0.000 0.451 214 S N -0.064 115.705 115.700 0.116 0.000 2.356 214 S HA -0.123 4.347 4.470 0.000 0.000 0.223 214 S C 1.923 176.561 174.600 0.062 0.000 1.032 214 S CA 1.687 59.930 58.200 0.072 0.000 1.005 214 S CB -0.375 62.864 63.200 0.065 0.000 0.867 214 S HN 0.485 nan 8.310 nan 0.000 0.449 215 I N 1.852 122.469 120.570 0.079 0.000 2.113 215 I HA -0.332 3.838 4.170 0.000 0.000 0.242 215 I C 2.731 178.859 176.117 0.018 0.000 1.064 215 I CA 1.365 62.701 61.300 0.061 0.000 1.320 215 I CB -0.595 37.461 38.000 0.093 0.000 1.028 215 I HN 0.292 nan 8.210 nan 0.000 0.406 216 A N -0.204 122.601 122.820 -0.025 0.000 1.865 216 A HA -0.327 3.993 4.320 0.000 0.000 0.217 216 A C 2.567 180.120 177.584 -0.052 0.000 1.191 216 A CA 2.011 53.939 52.037 -0.181 0.000 0.623 216 A CB -1.498 17.216 19.000 -0.478 0.000 0.826 216 A HN 0.661 nan 8.150 nan 0.000 0.444 217 C N -0.365 118.951 119.300 0.026 0.000 2.391 217 C HA -0.135 4.325 4.460 0.000 0.000 0.276 217 C C 2.915 177.917 174.990 0.020 0.000 1.217 217 C CA 1.509 60.560 59.018 0.055 0.000 1.766 217 C CB -1.730 26.041 27.740 0.051 0.000 2.046 217 C HN 0.649 nan 8.230 nan 0.000 0.475 218 G N 0.318 109.127 108.800 0.016 0.000 2.491 218 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 218 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 218 G C 1.587 176.494 174.900 0.012 0.000 1.180 218 G CA 1.216 46.326 45.100 0.017 0.000 0.774 218 G HN 0.616 nan 8.290 nan 0.000 0.562 219 L N -0.038 121.183 121.223 -0.004 0.000 2.083 219 L HA -0.001 4.339 4.340 0.000 0.000 0.209 219 L C 2.803 179.651 176.870 -0.036 0.000 1.083 219 L CA 0.435 55.269 54.840 -0.011 0.000 0.752 219 L CB -0.493 41.539 42.059 -0.046 0.000 0.899 219 L HN 0.188 nan 8.230 nan 0.000 0.433 220 L N 0.067 121.254 121.223 -0.060 0.000 2.042 220 L HA -0.256 4.084 4.340 0.000 0.000 0.210 220 L C 2.567 179.408 176.870 -0.050 0.000 1.076 220 L CA 1.649 56.441 54.840 -0.079 0.000 0.749 220 L CB -0.139 41.888 42.059 -0.054 0.000 0.893 220 L HN 0.286 nan 8.230 nan 0.000 0.432 221 L N -0.492 120.715 121.223 -0.027 0.000 2.017 221 L HA -0.196 4.144 4.340 0.000 0.000 0.208 221 L C 2.887 179.736 176.870 -0.034 0.000 1.073 221 L CA 1.191 56.011 54.840 -0.032 0.000 0.745 221 L CB -0.894 41.149 42.059 -0.026 0.000 0.894 221 L HN 0.292 nan 8.230 nan 0.000 0.432 222 A N 0.320 123.135 122.820 -0.009 0.000 1.892 222 A HA -0.267 4.053 4.320 0.000 0.000 0.218 222 A C 2.541 180.131 177.584 0.009 0.000 1.188 222 A CA 2.207 54.251 52.037 0.012 0.000 0.631 222 A CB -0.860 18.213 19.000 0.121 0.000 0.822 222 A HN 0.429 nan 8.150 nan 0.000 0.447 223 A N -0.507 122.312 122.820 -0.002 0.000 1.898 223 A HA -0.004 4.316 4.320 0.000 0.000 0.216 223 A C 2.192 179.750 177.584 -0.044 0.000 1.181 223 A CA 1.437 53.463 52.037 -0.018 0.000 0.620 223 A CB -0.613 18.357 19.000 -0.050 0.000 0.819 223 A HN 0.483 nan 8.150 nan 0.000 0.442 224 L N -1.046 120.140 121.223 -0.061 0.000 1.971 224 L HA -0.299 4.041 4.340 0.000 0.000 0.215 224 L C 2.906 179.736 176.870 -0.067 0.000 1.072 224 L CA 2.018 56.813 54.840 -0.075 0.000 0.758 224 L CB -0.635 41.376 42.059 -0.081 0.000 0.889 224 L HN 0.472 nan 8.230 nan 0.000 0.433 225 Q N 0.768 120.528 119.800 -0.065 0.000 2.045 225 Q HA -0.287 4.053 4.340 0.000 0.000 0.206 225 Q C 1.876 177.840 176.000 -0.060 0.000 0.991 225 Q CA 2.363 58.122 55.803 -0.073 0.000 0.851 225 Q CB -0.500 28.177 28.738 -0.102 0.000 0.911 225 Q HN 0.371 nan 8.270 nan 0.000 0.418 226 N N -0.888 117.786 118.700 -0.043 0.000 2.247 226 N HA -0.171 4.569 4.740 0.000 0.000 0.189 226 N C 0.789 176.293 175.510 -0.009 0.000 1.009 226 N CA 1.606 54.650 53.050 -0.010 0.000 0.872 226 N CB -0.293 38.218 38.487 0.040 0.000 0.980 226 N HN 0.373 nan 8.380 nan 0.000 0.436 227 A N -1.616 121.190 122.820 -0.023 0.000 2.348 227 A HA 0.510 4.830 4.320 0.000 0.000 0.224 227 A C 1.265 178.839 177.584 -0.017 0.000 1.227 227 A CA 0.415 52.438 52.037 -0.023 0.000 0.885 227 A CB -0.272 18.702 19.000 -0.043 0.000 0.933 227 A HN 0.429 nan 8.150 nan 0.000 0.506 228 G N -0.667 108.124 108.800 -0.015 0.000 2.149 228 G HA2 -0.178 3.782 3.960 0.000 0.000 0.235 228 G HA3 -0.178 3.782 3.960 0.000 0.000 0.235 228 G C -0.090 174.813 174.900 0.004 0.000 1.018 228 G CA 0.427 45.539 45.100 0.021 0.000 0.728 228 G HN 0.451 nan 8.290 nan 0.000 0.508 229 L N -0.901 120.276 121.223 -0.076 0.000 2.298 229 L HA 0.930 5.270 4.340 0.000 0.000 0.268 229 L C 0.754 177.570 176.870 -0.089 0.000 1.010 229 L CA -1.402 53.352 54.840 -0.143 0.000 0.812 229 L CB 1.948 43.872 42.059 -0.225 0.000 1.331 229 L HN 0.344 nan 8.230 nan 0.000 0.450 230 V N -2.949 116.908 119.914 -0.094 0.000 3.102 230 V HA 0.945 5.065 4.120 0.000 0.000 0.312 230 V C -0.622 175.411 176.094 -0.102 0.000 1.135 230 V CA -0.306 61.950 62.300 -0.074 0.000 1.022 230 V CB 1.860 33.660 31.823 -0.038 0.000 1.056 230 V HN 0.877 nan 8.190 nan 0.000 0.436 231 T N -0.023 114.463 114.554 -0.114 0.000 2.661 231 T HA 0.617 4.967 4.350 0.000 0.000 0.305 231 T C -2.052 172.537 174.700 -0.184 0.000 1.441 231 T CA 0.254 62.264 62.100 -0.149 0.000 0.999 231 T CB 1.676 70.476 68.868 -0.113 0.000 1.650 231 T HN 2.136 nan 8.240 nan 0.000 0.489 232 V N 2.280 122.056 119.914 -0.229 0.000 2.532 232 V HA 0.556 4.676 4.120 0.000 0.000 0.294 232 V C -0.299 175.709 176.094 -0.142 0.000 1.036 232 V CA -0.277 61.897 62.300 -0.210 0.000 0.876 232 V CB 1.484 33.117 31.823 -0.317 0.000 1.012 232 V HN 1.076 nan 8.190 nan 0.000 0.432 233 T N 5.733 120.239 114.554 -0.082 0.000 2.738 233 T HA 0.214 4.564 4.350 0.000 0.000 0.277 233 T C 0.385 175.070 174.700 -0.026 0.000 0.981 233 T CA 1.065 63.140 62.100 -0.042 0.000 1.211 233 T CB -0.412 68.442 68.868 -0.022 0.000 0.932 233 T HN 1.071 nan 8.240 nan 0.000 0.522 234 T N -0.204 114.343 114.554 -0.012 0.000 2.863 234 T HA 0.640 4.990 4.350 0.000 0.000 0.285 234 T C -0.063 174.653 174.700 0.027 0.000 1.009 234 T CA -1.131 60.984 62.100 0.025 0.000 0.989 234 T CB 1.712 70.615 68.868 0.060 0.000 1.004 234 T HN 0.452 nan 8.240 nan 0.000 0.455 235 T N 0.591 115.175 114.554 0.050 0.000 2.874 235 T HA 0.496 4.846 4.350 0.000 0.000 0.321 235 T C -2.542 172.186 174.700 0.045 0.000 1.075 235 T CA -1.687 60.439 62.100 0.043 0.000 0.966 235 T CB 0.666 69.579 68.868 0.075 0.000 1.001 235 T HN 0.543 nan 8.240 nan 0.000 0.476 236 P HA 0.244 nan 4.420 nan 0.000 0.252 236 P C 0.065 177.367 177.300 0.003 0.000 1.727 236 P CA -0.657 62.452 63.100 0.015 0.000 1.134 236 P CB 0.183 31.886 31.700 0.005 0.000 1.876 237 L N 3.873 125.098 121.223 0.003 0.000 2.573 237 L HA -0.134 4.206 4.340 0.000 0.000 0.290 237 L C 0.748 177.611 176.870 -0.013 0.000 1.247 237 L CA 1.198 56.041 54.840 0.005 0.000 0.876 237 L CB -0.899 41.152 42.059 -0.014 0.000 1.123 237 L HN 0.417 nan 8.230 nan 0.000 0.505 238 N N 0.569 119.268 118.700 -0.001 0.000 2.713 238 N HA -0.262 4.478 4.740 0.000 0.000 0.251 238 N C 0.622 176.129 175.510 -0.005 0.000 1.117 238 N CA 1.194 54.242 53.050 -0.004 0.000 0.770 238 N CB -1.779 36.700 38.487 -0.012 0.000 1.137 238 N HN 0.647 nan 8.380 nan 0.000 0.566 239 C N -1.172 118.124 119.300 -0.007 0.000 2.912 239 C HA 0.294 4.754 4.460 0.000 0.000 0.274 239 C C 2.737 177.727 174.990 0.001 0.000 1.248 239 C CA 0.073 59.088 59.018 -0.005 0.000 1.694 239 C CB -1.052 26.682 27.740 -0.010 0.000 2.024 239 C HN 0.757 nan 8.230 nan 0.000 0.605 240 G N 2.971 111.769 108.800 -0.003 0.000 2.679 240 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 240 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 240 G C -0.456 174.477 174.900 0.056 0.000 1.267 240 G CA 1.423 46.526 45.100 0.005 0.000 0.799 240 G HN 0.351 nan 8.290 nan 0.000 0.606 241 P HA -0.075 nan 4.420 nan 0.000 0.214 241 P C 2.017 179.348 177.300 0.052 0.000 1.163 241 P CA 1.351 64.482 63.100 0.051 0.000 0.889 241 P CB -0.135 31.583 31.700 0.030 0.000 0.790 242 R N -0.767 119.755 120.500 0.037 0.000 2.091 242 R HA -0.105 4.235 4.340 0.000 0.000 0.238 242 R C 2.374 178.704 176.300 0.051 0.000 1.136 242 R CA 1.256 57.375 56.100 0.032 0.000 0.959 242 R CB -1.086 29.224 30.300 0.016 0.000 0.856 242 R HN 0.247 nan 8.270 nan 0.000 0.437 243 L N -0.246 121.021 121.223 0.074 0.000 2.072 243 L HA -0.090 4.250 4.340 0.000 0.000 0.205 243 L C 2.735 179.719 176.870 0.189 0.000 1.079 243 L CA 0.964 55.874 54.840 0.116 0.000 0.752 243 L CB -0.440 41.684 42.059 0.107 0.000 0.906 243 L HN 0.151 nan 8.230 nan 0.000 0.436 244 R N 0.062 120.708 120.500 0.244 0.000 2.133 244 R HA -0.220 4.120 4.340 0.000 0.000 0.245 244 R C 2.161 178.483 176.300 0.036 0.000 1.137 244 R CA 2.223 58.437 56.100 0.189 0.000 0.947 244 R CB -0.330 30.072 30.300 0.171 0.000 0.865 244 R HN 0.166 nan 8.270 nan 0.000 0.437 245 V N 0.820 120.756 119.914 0.037 0.000 2.323 245 V HA -0.213 3.907 4.120 0.000 0.000 0.244 245 V C 2.274 178.374 176.094 0.009 0.000 1.041 245 V CA 1.528 63.832 62.300 0.007 0.000 1.025 245 V CB -0.513 31.316 31.823 0.011 0.000 0.656 245 V HN 0.353 nan 8.190 nan 0.000 0.451 246 L N -0.052 121.189 121.223 0.029 0.000 2.021 246 L HA -0.195 4.145 4.340 0.000 0.000 0.215 246 L C 1.974 178.860 176.870 0.026 0.000 1.074 246 L CA 2.106 56.963 54.840 0.029 0.000 0.760 246 L CB -0.383 41.701 42.059 0.041 0.000 0.889 246 L HN 0.257 nan 8.230 nan 0.000 0.433 247 L N -0.623 120.621 121.223 0.035 0.000 2.612 247 L HA 0.234 4.574 4.340 0.000 0.000 0.230 247 L C 1.568 178.409 176.870 -0.048 0.000 1.140 247 L CA 0.498 55.346 54.840 0.014 0.000 0.896 247 L CB -0.686 41.410 42.059 0.061 0.000 1.065 247 L HN 0.544 nan 8.230 nan 0.000 0.447 248 G N -0.275 108.494 108.800 -0.051 0.000 2.162 248 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 248 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 248 G C 0.388 175.212 174.900 -0.126 0.000 0.976 248 G CA -0.202 44.855 45.100 -0.070 0.000 0.655 248 G HN 0.206 nan 8.290 nan 0.000 0.533 249 R N 0.631 121.008 120.500 -0.205 0.000 2.694 249 R HA 0.422 4.762 4.340 0.000 0.000 0.268 249 R C -2.056 174.094 176.300 -0.250 0.000 1.061 249 R CA -1.696 54.211 56.100 -0.322 0.000 1.133 249 R CB -0.424 29.483 30.300 -0.654 0.000 1.020 249 R HN 0.280 nan 8.270 nan 0.000 0.475 250 P HA 0.183 nan 4.420 nan 0.000 0.279 250 P C 0.466 177.600 177.300 -0.277 0.000 1.252 250 P CA -0.474 62.481 63.100 -0.241 0.000 0.811 250 P CB 0.769 32.331 31.700 -0.229 0.000 1.035 251 S N 0.280 115.915 115.700 -0.108 0.000 2.365 251 S HA -0.216 4.254 4.470 0.000 0.000 0.225 251 S C 1.611 176.168 174.600 -0.072 0.000 1.039 251 S CA 1.466 59.641 58.200 -0.042 0.000 1.033 251 S CB -1.123 62.110 63.200 0.055 0.000 0.887 251 S HN 0.675 nan 8.310 nan 0.000 0.447 252 H N 0.093 119.108 119.070 -0.092 0.000 2.567 252 H HA 0.219 4.775 4.556 0.000 0.000 0.276 252 H C 0.088 175.317 175.328 -0.165 0.000 1.016 252 H CA 0.463 56.344 56.048 -0.280 0.000 1.186 252 H CB -0.328 29.062 29.762 -0.620 0.000 1.351 252 H HN 0.424 nan 8.280 nan 0.000 0.605 253 E N 1.365 121.356 120.200 -0.348 0.000 2.175 253 E HA 0.351 4.701 4.350 0.000 0.000 0.278 253 E C -0.776 175.879 176.600 0.092 0.000 0.969 253 E CA -0.765 55.552 56.400 -0.138 0.000 0.796 253 E CB 1.511 31.030 29.700 -0.301 0.000 1.104 253 E HN 0.105 nan 8.360 nan 0.000 0.395 254 K N 2.095 122.616 120.400 0.201 0.000 2.345 254 K HA 0.290 4.610 4.320 0.000 0.000 0.255 254 K C -1.168 175.523 176.600 0.150 0.000 0.934 254 K CA -0.853 55.547 56.287 0.187 0.000 0.801 254 K CB 1.222 33.766 32.500 0.072 0.000 1.137 254 K HN 0.252 nan 8.250 nan 0.000 0.424 255 L N 4.509 125.675 121.223 -0.095 0.000 2.462 255 L HA 0.118 4.458 4.340 0.000 0.000 0.272 255 L C 0.185 176.881 176.870 -0.290 0.000 1.166 255 L CA 0.279 54.746 54.840 -0.622 0.000 0.880 255 L CB 0.332 41.955 42.059 -0.727 0.000 1.142 255 L HN 0.774 nan 8.230 nan 0.000 0.473 256 L N 5.519 126.580 121.223 -0.269 0.000 2.185 256 L HA 0.399 4.739 4.340 0.000 0.000 0.198 256 L C 0.215 177.014 176.870 -0.118 0.000 1.079 256 L CA 1.065 55.830 54.840 -0.125 0.000 0.780 256 L CB 0.360 42.377 42.059 -0.071 0.000 0.955 256 L HN 0.449 nan 8.230 nan 0.000 0.462 257 V N -0.417 119.410 119.914 -0.146 0.000 3.120 257 V HA 0.401 4.521 4.120 0.000 0.000 0.303 257 V C -1.437 174.600 176.094 -0.096 0.000 1.238 257 V CA -0.766 61.484 62.300 -0.084 0.000 1.008 257 V CB 2.721 34.522 31.823 -0.036 0.000 1.064 257 V HN 0.068 nan 8.190 nan 0.000 0.434 258 L N 4.560 125.753 121.223 -0.049 0.000 2.381 258 L HA 0.689 5.029 4.340 0.000 0.000 0.274 258 L C -1.652 175.218 176.870 0.000 0.000 0.988 258 L CA -0.478 54.347 54.840 -0.026 0.000 0.824 258 L CB 1.601 43.652 42.059 -0.013 0.000 1.263 258 L HN 0.576 nan 8.230 nan 0.000 0.410 259 L N 7.115 128.344 121.223 0.010 0.000 2.353 259 L HA 0.494 4.834 4.340 0.000 0.000 0.270 259 L C -2.327 174.534 176.870 -0.014 0.000 1.003 259 L CA -1.744 53.086 54.840 -0.016 0.000 0.862 259 L CB 1.738 43.790 42.059 -0.011 0.000 1.221 259 L HN 0.415 nan 8.230 nan 0.000 0.430 260 P HA 0.173 nan 4.420 nan 0.000 0.282 260 P C -0.736 176.522 177.300 -0.070 0.000 1.262 260 P CA -0.172 62.920 63.100 -0.013 0.000 0.773 260 P CB 1.603 33.308 31.700 0.007 0.000 0.879 261 V N 3.248 123.134 119.914 -0.046 0.000 2.540 261 V HA 0.902 5.022 4.120 0.000 0.000 0.302 261 V C 0.722 176.756 176.094 -0.101 0.000 1.035 261 V CA -0.100 62.148 62.300 -0.086 0.000 0.873 261 V CB 1.394 33.162 31.823 -0.092 0.000 0.992 261 V HN 0.938 nan 8.190 nan 0.000 0.428 262 G N 2.705 111.421 108.800 -0.140 0.000 2.393 262 G HA2 0.408 4.368 3.960 0.000 0.000 0.264 262 G HA3 0.408 4.368 3.960 0.000 0.000 0.264 262 G C -1.905 172.861 174.900 -0.224 0.000 1.221 262 G CA -0.616 44.358 45.100 -0.210 0.000 0.912 262 G HN 0.388 nan 8.290 nan 0.000 0.483 263 Y N 1.351 121.645 120.300 -0.010 0.000 2.374 263 Y HA 0.550 5.100 4.550 0.000 0.000 0.322 263 Y C -1.662 174.244 175.900 0.010 0.000 1.275 263 Y CA -2.000 56.096 58.100 -0.006 0.000 1.307 263 Y CB 0.911 39.370 38.460 -0.003 0.000 1.282 263 Y HN 0.237 nan 8.280 nan 0.000 0.509 264 P HA 0.037 nan 4.420 nan 0.000 0.271 264 P C -0.547 176.833 177.300 0.132 0.000 1.218 264 P CA -0.214 62.967 63.100 0.135 0.000 0.780 264 P CB 0.726 32.489 31.700 0.105 0.000 0.901 265 S N 1.641 117.425 115.700 0.140 0.000 2.558 265 S HA -0.066 4.404 4.470 0.000 0.000 0.287 265 S C 1.702 176.337 174.600 0.058 0.000 1.321 265 S CA -0.282 57.982 58.200 0.107 0.000 1.048 265 S CB 0.061 63.341 63.200 0.132 0.000 0.844 265 S HN 0.537 nan 8.310 nan 0.000 0.512 266 R N 2.040 122.557 120.500 0.027 0.000 2.113 266 R HA -0.233 4.107 4.340 0.000 0.000 0.244 266 R C 1.013 177.303 176.300 -0.016 0.000 1.142 266 R CA 2.648 58.748 56.100 -0.001 0.000 0.953 266 R CB -0.709 29.585 30.300 -0.009 0.000 0.860 266 R HN 0.799 nan 8.270 nan 0.000 0.438 267 D N 0.858 121.237 120.400 -0.033 0.000 2.269 267 D HA 0.061 4.701 4.640 0.000 0.000 0.208 267 D C 0.544 176.776 176.300 -0.114 0.000 0.963 267 D CA 0.713 54.663 54.000 -0.083 0.000 0.864 267 D CB -0.145 40.581 40.800 -0.124 0.000 0.936 267 D HN 0.439 nan 8.370 nan 0.000 0.505 268 A N 1.356 124.141 122.820 -0.058 0.000 2.591 268 A HA 0.142 4.462 4.320 0.000 0.000 0.265 268 A C 0.888 178.475 177.584 0.005 0.000 0.946 268 A CA 0.870 52.917 52.037 0.017 0.000 0.928 268 A CB -0.516 18.577 19.000 0.155 0.000 0.816 268 A HN 0.358 nan 8.150 nan 0.000 0.466 269 T N -0.228 114.324 114.554 -0.002 0.000 2.948 269 T HA 0.755 5.105 4.350 0.000 0.000 0.285 269 T C -0.005 174.822 174.700 0.212 0.000 1.019 269 T CA -0.153 61.985 62.100 0.063 0.000 1.013 269 T CB 1.453 70.311 68.868 -0.018 0.000 1.117 269 T HN 1.909 nan 8.240 nan 0.000 0.533 270 V N -1.744 118.244 119.914 0.123 0.000 2.962 270 V HA 0.810 4.930 4.120 0.000 0.000 0.313 270 V C -2.709 173.431 176.094 0.078 0.000 1.099 270 V CA -2.384 59.981 62.300 0.109 0.000 0.971 270 V CB 0.900 32.759 31.823 0.059 0.000 1.028 270 V HN 0.970 nan 8.190 nan 0.000 0.430 271 P HA 0.212 nan 4.420 nan 0.000 0.269 271 P C -0.829 176.492 177.300 0.034 0.000 1.215 271 P CA 0.183 63.313 63.100 0.050 0.000 0.780 271 P CB 0.483 32.212 31.700 0.049 0.000 0.898 272 D N 1.485 121.901 120.400 0.027 0.000 2.619 272 D HA 0.217 4.857 4.640 0.000 0.000 0.224 272 D C -0.334 175.977 176.300 0.018 0.000 1.133 272 D CA -0.052 53.959 54.000 0.019 0.000 1.017 272 D CB -0.879 39.930 40.800 0.015 0.000 1.077 272 D HN 0.209 nan 8.370 nan 0.000 0.503 273 L N 2.284 123.517 121.223 0.018 0.000 2.343 273 L HA 0.469 4.809 4.340 0.000 0.000 0.275 273 L C 0.675 177.553 176.870 0.014 0.000 1.056 273 L CA -0.930 53.920 54.840 0.017 0.000 0.804 273 L CB 1.209 43.279 42.059 0.018 0.000 1.203 273 L HN -0.114 nan 8.230 nan 0.000 0.440 274 K N 2.402 122.810 120.400 0.015 0.000 2.203 274 K HA 0.555 4.875 4.320 0.000 0.000 0.251 274 K C -0.677 175.934 176.600 0.019 0.000 0.944 274 K CA -0.831 55.465 56.287 0.016 0.000 0.829 274 K CB 2.164 34.673 32.500 0.016 0.000 1.125 274 K HN 0.475 nan 8.250 nan 0.000 0.430 275 R N 1.258 121.773 120.500 0.024 0.000 2.459 275 R HA 0.205 4.545 4.340 0.000 0.000 0.281 275 R C 0.154 176.472 176.300 0.030 0.000 1.050 275 R CA -0.462 55.655 56.100 0.030 0.000 1.055 275 R CB 0.903 31.229 30.300 0.044 0.000 1.045 275 R HN 0.401 nan 8.270 nan 0.000 0.495 276 K N 0.874 121.289 120.400 0.024 0.000 2.344 276 K HA 0.078 4.398 4.320 0.000 0.000 0.260 276 K C -0.007 176.605 176.600 0.019 0.000 0.988 276 K CA 0.025 56.323 56.287 0.018 0.000 0.909 276 K CB 0.420 32.926 32.500 0.011 0.000 0.968 276 K HN 0.557 nan 8.250 nan 0.000 0.505 277 A N 1.173 123.999 122.820 0.010 0.000 2.248 277 A HA 0.214 4.534 4.320 0.000 0.000 0.316 277 A C 0.802 178.379 177.584 -0.012 0.000 1.101 277 A CA -0.599 51.441 52.037 0.004 0.000 0.875 277 A CB 0.470 19.472 19.000 0.003 0.000 1.207 277 A HN 0.686 nan 8.150 nan 0.000 0.504 278 L N 0.414 121.618 121.223 -0.031 0.000 2.079 278 L HA -0.138 4.202 4.340 0.000 0.000 0.210 278 L C 1.736 178.590 176.870 -0.028 0.000 1.081 278 L CA 2.861 57.675 54.840 -0.044 0.000 0.752 278 L CB -0.689 41.329 42.059 -0.069 0.000 0.896 278 L HN 0.842 nan 8.230 nan 0.000 0.433 279 D N -1.865 118.522 120.400 -0.021 0.000 2.349 279 D HA -0.145 4.495 4.640 0.000 0.000 0.224 279 D C 1.493 177.787 176.300 -0.011 0.000 1.029 279 D CA 0.366 54.357 54.000 -0.016 0.000 0.879 279 D CB -0.127 40.665 40.800 -0.013 0.000 0.906 279 D HN 0.537 nan 8.370 nan 0.000 0.528 280 Q N -0.151 119.644 119.800 -0.009 0.000 2.247 280 Q HA 0.234 4.574 4.340 0.000 0.000 0.211 280 Q C 1.793 177.789 176.000 -0.006 0.000 0.861 280 Q CA 0.054 55.854 55.803 -0.006 0.000 0.949 280 Q CB 0.781 29.518 28.738 -0.002 0.000 1.115 280 Q HN 0.544 nan 8.270 nan 0.000 0.507 281 I N -4.922 115.643 120.570 -0.009 0.000 4.398 281 I HA 0.291 4.461 4.170 0.000 0.000 0.310 281 I C 0.641 176.751 176.117 -0.010 0.000 1.232 281 I CA -0.262 61.034 61.300 -0.008 0.000 1.312 281 I CB 0.494 38.491 38.000 -0.005 0.000 1.347 281 I HN -0.072 nan 8.210 nan 0.000 0.454 282 M N 2.937 122.528 119.600 -0.015 0.000 2.367 282 M HA 0.616 5.096 4.480 0.000 0.000 0.339 282 M C -1.568 174.724 176.300 -0.013 0.000 1.177 282 M CA -0.548 54.742 55.300 -0.016 0.000 1.068 282 M CB 2.006 34.592 32.600 -0.023 0.000 1.602 282 M HN 0.004 nan 8.290 nan 0.000 0.457 283 V N 3.208 123.115 119.914 -0.012 0.000 2.567 283 V HA 0.338 4.458 4.120 0.000 0.000 0.298 283 V C -0.493 175.596 176.094 -0.010 0.000 1.047 283 V CA -0.829 61.465 62.300 -0.010 0.000 0.880 283 V CB 1.882 33.700 31.823 -0.008 0.000 1.009 283 V HN 0.919 nan 8.190 nan 0.000 0.429 284 T N 4.018 118.566 114.554 -0.010 0.000 2.882 284 T HA 0.719 5.069 4.350 0.000 0.000 0.287 284 T C -0.011 174.684 174.700 -0.007 0.000 0.992 284 T CA -0.340 61.755 62.100 -0.009 0.000 1.076 284 T CB 2.022 70.885 68.868 -0.009 0.000 0.961 284 T HN 0.385 nan 8.240 nan 0.000 0.490 285 V N 0.000 119.910 119.914 -0.007 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 285 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556