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 3l53_1_D DATA FIRST_RESID 2 DATA SEQUENCE AELILNQRPY PRDLGKIVCV GRNYAAHAKE LNNPIPSSPI LFIKPASSAV DATA SEQUENCE PFGPVFSIPK DQGSVHHELE IAILIGKALS RASTEQVAES IAGIGLGLDL DATA SEQUENCE TLRDVQDQLK EKGHPWERAK SFDGACPLTE FVAVNLXXXX EWQAIGLTLE DATA SEQUENCE KNGQFQQQGS SAEXLFPILP LIAHXSEHFS LQPGDVILTG TPAGVGPLEV DATA SEQUENCE GDSLSAKLSL EDNVLLTCDG VVI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.627 177.584 0.072 0.000 1.274 2 A CA 0.000 52.075 52.037 0.063 0.000 0.836 2 A CB 0.000 19.045 19.000 0.075 0.000 0.831 3 E N 2.029 122.278 120.200 0.082 0.000 2.312 3 E HA 0.729 5.079 4.350 0.001 0.000 0.267 3 E C -1.220 175.455 176.600 0.125 0.000 0.894 3 E CA -0.934 55.522 56.400 0.094 0.000 0.773 3 E CB 1.881 31.628 29.700 0.079 0.000 1.241 3 E HN 0.525 nan 8.360 nan 0.000 0.432 4 L N 2.247 123.557 121.223 0.145 0.000 2.331 4 L HA 0.372 4.712 4.340 0.001 0.000 0.278 4 L C -0.150 176.836 176.870 0.194 0.000 1.106 4 L CA -0.466 54.479 54.840 0.175 0.000 0.824 4 L CB 0.398 42.520 42.059 0.104 0.000 1.142 4 L HN 0.458 nan 8.230 nan 0.000 0.443 5 I N 4.782 125.483 120.570 0.217 0.000 2.354 5 I HA 0.238 4.408 4.170 0.001 0.000 0.286 5 I C -0.751 175.486 176.117 0.200 0.000 1.007 5 I CA -0.424 60.986 61.300 0.183 0.000 1.167 5 I CB 1.696 39.775 38.000 0.132 0.000 1.320 5 I HN 0.342 nan 8.210 nan 0.000 0.458 6 L N 7.624 128.952 121.223 0.176 0.000 2.294 6 L HA 0.502 4.843 4.340 0.001 0.000 0.283 6 L C 0.041 176.995 176.870 0.140 0.000 1.015 6 L CA 0.081 55.006 54.840 0.142 0.000 0.831 6 L CB 0.324 42.432 42.059 0.082 0.000 1.217 6 L HN 0.655 nan 8.230 nan 0.000 0.420 7 N N 3.337 122.102 118.700 0.108 0.000 2.920 7 N HA -0.213 4.528 4.740 0.001 0.000 0.247 7 N C 0.477 176.027 175.510 0.068 0.000 1.123 7 N CA 1.237 54.336 53.050 0.082 0.000 0.711 7 N CB -1.188 37.350 38.487 0.086 0.000 1.065 7 N HN 0.840 nan 8.380 nan 0.000 0.554 8 Q N -2.803 117.037 119.800 0.066 0.000 2.305 8 Q HA -0.301 4.039 4.340 0.001 0.000 0.203 8 Q C -0.727 175.307 176.000 0.057 0.000 0.663 8 Q CA 2.001 57.835 55.803 0.052 0.000 1.389 8 Q CB -0.389 28.371 28.738 0.036 0.000 1.566 8 Q HN 0.668 nan 8.270 nan 0.000 0.755 9 R N 0.015 120.559 120.500 0.074 0.000 2.832 9 R HA 0.558 4.899 4.340 0.001 0.000 0.271 9 R C -2.551 173.809 176.300 0.099 0.000 0.996 9 R CA -2.086 54.058 56.100 0.073 0.000 0.977 9 R CB 0.938 31.278 30.300 0.067 0.000 1.168 9 R HN -0.095 nan 8.270 nan 0.000 0.482 10 P HA -0.143 nan 4.420 nan 0.000 0.267 10 P C -1.373 176.016 177.300 0.148 0.000 1.201 10 P CA 0.353 63.515 63.100 0.103 0.000 0.775 10 P CB 0.290 32.027 31.700 0.061 0.000 0.854 11 Y N 4.668 124.985 120.300 0.029 0.000 2.342 11 Y HA 0.324 4.874 4.550 0.001 0.000 0.334 11 Y C -1.306 174.597 175.900 0.005 0.000 1.067 11 Y CA -2.321 55.787 58.100 0.013 0.000 1.128 11 Y CB 0.972 39.433 38.460 0.002 0.000 1.200 11 Y HN 0.371 nan 8.280 nan 0.000 0.464 12 P HA -0.020 nan 4.420 nan 0.000 0.239 12 P C -0.485 176.652 177.300 -0.272 0.000 1.184 12 P CA 0.896 63.785 63.100 -0.353 0.000 0.760 12 P CB 0.235 31.711 31.700 -0.373 0.000 0.884 13 R N 0.796 121.160 120.500 -0.227 0.000 2.589 13 R HA 0.311 4.652 4.340 0.001 0.000 0.293 13 R C -0.126 176.238 176.300 0.106 0.000 0.963 13 R CA -0.852 55.255 56.100 0.012 0.000 0.905 13 R CB 0.497 30.889 30.300 0.153 0.000 1.144 13 R HN 0.000 nan 8.270 nan 0.000 0.459 14 D N 1.723 122.158 120.400 0.059 0.000 2.414 14 D HA -0.009 4.632 4.640 0.001 0.000 0.242 14 D C 0.357 176.697 176.300 0.066 0.000 1.129 14 D CA -0.382 53.654 54.000 0.060 0.000 0.885 14 D CB 0.992 41.812 40.800 0.034 0.000 1.198 14 D HN 0.162 nan 8.370 nan 0.000 0.437 15 L N 2.538 123.799 121.223 0.062 0.000 2.601 15 L HA 0.119 4.459 4.340 0.001 0.000 0.277 15 L C 1.102 177.987 176.870 0.025 0.000 1.219 15 L CA 0.652 55.517 54.840 0.041 0.000 0.915 15 L CB 0.342 42.432 42.059 0.053 0.000 1.160 15 L HN 0.471 nan 8.230 nan 0.000 0.494 16 G N 5.298 114.104 108.800 0.010 0.000 2.568 16 G HA2 0.169 4.129 3.960 0.001 0.000 0.212 16 G HA3 0.169 4.129 3.960 0.001 0.000 0.212 16 G C -0.278 174.616 174.900 -0.011 0.000 1.821 16 G CA 0.174 45.274 45.100 0.000 0.000 0.904 16 G HN 0.718 nan 8.290 nan 0.000 0.566 17 K N -0.675 119.710 120.400 -0.025 0.000 2.340 17 K HA 0.696 5.016 4.320 0.001 0.000 0.244 17 K C -1.518 175.058 176.600 -0.040 0.000 0.973 17 K CA -0.843 55.419 56.287 -0.041 0.000 0.828 17 K CB 2.555 35.010 32.500 -0.076 0.000 1.226 17 K HN 0.180 nan 8.250 nan 0.000 0.437 18 I N 2.133 122.677 120.570 -0.044 0.000 2.330 18 I HA 0.162 4.332 4.170 0.001 0.000 0.286 18 I C -0.802 175.262 176.117 -0.089 0.000 1.025 18 I CA -1.076 60.202 61.300 -0.037 0.000 1.197 18 I CB 1.686 39.684 38.000 -0.003 0.000 1.358 18 I HN 0.311 nan 8.210 nan 0.000 0.467 19 V N 5.419 125.276 119.914 -0.095 0.000 2.465 19 V HA 0.311 4.432 4.120 0.001 0.000 0.279 19 V C -0.030 175.952 176.094 -0.187 0.000 1.045 19 V CA -0.346 61.872 62.300 -0.137 0.000 0.938 19 V CB 1.125 32.925 31.823 -0.040 0.000 0.986 19 V HN 0.787 nan 8.190 nan 0.000 0.467 20 C N 4.353 123.420 119.300 -0.388 0.000 2.563 20 C HA 0.699 5.160 4.460 0.001 0.000 0.314 20 C C 0.099 174.734 174.990 -0.591 0.000 1.199 20 C CA -0.768 57.891 59.018 -0.600 0.000 1.564 20 C CB 1.518 28.543 27.740 -1.193 0.000 2.173 20 C HN 0.722 nan 8.230 nan 0.000 0.485 21 V N 3.246 123.005 119.914 -0.258 0.000 2.483 21 V HA 0.688 4.809 4.120 0.001 0.000 0.295 21 V C 0.837 177.049 176.094 0.197 0.000 1.035 21 V CA 0.732 63.011 62.300 -0.034 0.000 0.896 21 V CB 1.628 33.482 31.823 0.050 0.000 0.986 21 V HN 1.086 nan 8.190 nan 0.000 0.447 22 G N 5.744 114.765 108.800 0.369 0.000 2.425 22 G HA2 0.009 3.970 3.960 0.001 0.000 0.213 22 G HA3 0.009 3.970 3.960 0.001 0.000 0.213 22 G C 0.755 175.926 174.900 0.450 0.000 1.201 22 G CA 0.010 45.452 45.100 0.569 0.000 0.799 22 G HN 0.611 nan 8.290 nan 0.000 0.534 23 R N 0.451 121.179 120.500 0.379 0.000 2.651 23 R HA 0.280 4.621 4.340 0.001 0.000 0.282 23 R C 0.068 176.582 176.300 0.357 0.000 1.565 23 R CA -0.331 55.986 56.100 0.362 0.000 1.661 23 R CB 0.508 30.961 30.300 0.255 0.000 1.189 23 R HN 0.110 nan 8.270 nan 0.000 0.621 24 N N 0.030 118.958 118.700 0.381 0.000 2.299 24 N HA 0.012 4.752 4.740 0.001 0.000 0.187 24 N C -0.904 174.605 175.510 -0.001 0.000 1.099 24 N CA 0.532 53.726 53.050 0.240 0.000 0.867 24 N CB 0.498 39.120 38.487 0.225 0.000 0.974 24 N HN 0.326 nan 8.380 nan 0.000 0.477 25 Y N -0.147 120.249 120.300 0.160 0.000 2.376 25 Y HA 0.460 5.011 4.550 0.000 0.000 0.326 25 Y C 1.124 177.089 175.900 0.109 0.000 0.970 25 Y CA -0.835 57.337 58.100 0.119 0.000 1.248 25 Y CB 1.450 39.994 38.460 0.140 0.000 1.117 25 Y HN -0.064 nan 8.280 nan 0.000 0.476 26 A N 3.031 125.928 122.820 0.129 0.000 1.929 26 A HA -0.341 3.979 4.320 0.001 0.000 0.221 26 A C 2.279 179.931 177.584 0.114 0.000 1.211 26 A CA 2.731 54.817 52.037 0.082 0.000 0.657 26 A CB -0.935 18.081 19.000 0.027 0.000 0.827 26 A HN 0.881 nan 8.150 nan 0.000 0.462 27 A N -2.036 120.876 122.820 0.154 0.000 2.015 27 A HA -0.136 4.184 4.320 0.001 0.000 0.219 27 A C 2.036 179.717 177.584 0.161 0.000 1.163 27 A CA 1.589 53.706 52.037 0.133 0.000 0.646 27 A CB -0.829 18.247 19.000 0.126 0.000 0.806 27 A HN 0.849 nan 8.150 nan 0.000 0.448 28 H N -0.275 118.875 119.070 0.133 0.000 2.333 28 H HA 0.002 4.558 4.556 0.001 0.000 0.302 28 H C 2.295 177.686 175.328 0.106 0.000 1.075 28 H CA 1.183 57.298 56.048 0.113 0.000 1.348 28 H CB -0.070 29.774 29.762 0.136 0.000 1.393 28 H HN 0.407 nan 8.280 nan 0.000 0.509 29 A N 1.848 124.621 122.820 -0.078 0.000 1.869 29 A HA -0.297 4.023 4.320 0.001 0.000 0.218 29 A C 2.442 179.982 177.584 -0.073 0.000 1.203 29 A CA 2.378 54.354 52.037 -0.102 0.000 0.638 29 A CB -0.817 18.192 19.000 0.015 0.000 0.831 29 A HN 0.551 nan 8.150 nan 0.000 0.450 30 K N 0.273 120.667 120.400 -0.010 0.000 2.057 30 K HA -0.227 4.093 4.320 0.001 0.000 0.207 30 K C 2.030 178.628 176.600 -0.003 0.000 1.049 30 K CA 1.831 58.118 56.287 0.001 0.000 0.931 30 K CB -0.294 32.219 32.500 0.022 0.000 0.714 30 K HN 0.751 nan 8.250 nan 0.000 0.440 31 E N 0.498 120.703 120.200 0.008 0.000 2.333 31 E HA -0.176 4.174 4.350 0.001 0.000 0.198 31 E C 1.407 178.007 176.600 0.001 0.000 1.007 31 E CA 0.914 57.328 56.400 0.024 0.000 0.845 31 E CB -0.079 29.663 29.700 0.069 0.000 0.766 31 E HN 0.412 nan 8.360 nan 0.000 0.507 32 L N 0.529 121.723 121.223 -0.049 0.000 2.693 32 L HA 0.174 4.514 4.340 0.001 0.000 0.235 32 L C -0.151 176.694 176.870 -0.042 0.000 1.127 32 L CA -0.358 54.450 54.840 -0.053 0.000 0.914 32 L CB -0.158 41.834 42.059 -0.113 0.000 1.193 32 L HN 0.029 nan 8.230 nan 0.000 0.502 33 N N 1.710 120.392 118.700 -0.031 0.000 2.738 33 N HA -0.201 4.539 4.740 0.001 0.000 0.249 33 N C -0.543 174.957 175.510 -0.017 0.000 1.047 33 N CA 0.703 53.743 53.050 -0.017 0.000 0.707 33 N CB -1.571 36.910 38.487 -0.010 0.000 0.937 33 N HN 0.527 nan 8.380 nan 0.000 0.545 34 N N 0.487 119.173 118.700 -0.024 0.000 2.314 34 N HA 0.456 5.196 4.740 0.001 0.000 0.304 34 N C -2.515 173.002 175.510 0.011 0.000 1.073 34 N CA -1.469 51.577 53.050 -0.006 0.000 0.822 34 N CB 1.611 40.086 38.487 -0.020 0.000 1.280 34 N HN -0.069 nan 8.380 nan 0.000 0.489 35 P HA 0.114 nan 4.420 nan 0.000 0.269 35 P C -0.690 176.642 177.300 0.053 0.000 1.209 35 P CA 0.116 63.237 63.100 0.035 0.000 0.776 35 P CB 0.751 32.474 31.700 0.038 0.000 0.876 36 I N 4.355 124.954 120.570 0.049 0.000 2.312 36 I HA 0.232 4.403 4.170 0.001 0.000 0.291 36 I C -1.667 174.500 176.117 0.083 0.000 1.031 36 I CA -1.711 59.629 61.300 0.066 0.000 1.293 36 I CB 0.676 38.695 38.000 0.032 0.000 1.403 36 I HN 0.278 nan 8.210 nan 0.000 0.484 37 P HA 0.304 nan 4.420 nan 0.000 0.283 37 P C 0.197 177.606 177.300 0.182 0.000 1.271 37 P CA -0.677 62.499 63.100 0.127 0.000 0.841 37 P CB 1.161 32.930 31.700 0.115 0.000 1.122 38 S N -1.831 113.950 115.700 0.135 0.000 2.528 38 S HA 0.129 4.599 4.470 0.001 0.000 0.219 38 S C 0.738 175.477 174.600 0.231 0.000 0.985 38 S CA 0.050 58.343 58.200 0.155 0.000 0.914 38 S CB -0.258 62.985 63.200 0.073 0.000 0.776 38 S HN 0.345 nan 8.310 nan 0.000 0.526 39 S N 2.952 118.730 115.700 0.131 0.000 2.500 39 S HA 0.579 5.050 4.470 0.001 0.000 0.301 39 S C -2.862 171.624 174.600 -0.190 0.000 1.092 39 S CA -1.361 56.797 58.200 -0.068 0.000 1.030 39 S CB 1.371 64.521 63.200 -0.083 0.000 1.031 39 S HN 0.084 nan 8.310 nan 0.000 0.483 40 P HA 0.118 nan 4.420 nan 0.000 0.262 40 P C -0.714 176.464 177.300 -0.203 0.000 1.182 40 P CA 0.107 62.825 63.100 -0.638 0.000 0.761 40 P CB 0.065 31.319 31.700 -0.744 0.000 0.795 41 I N 4.162 124.710 120.570 -0.038 0.000 2.452 41 I HA 0.082 4.253 4.170 0.001 0.000 0.287 41 I C 0.322 176.481 176.117 0.071 0.000 1.079 41 I CA 0.233 61.554 61.300 0.035 0.000 1.387 41 I CB 0.003 38.089 38.000 0.143 0.000 1.404 41 I HN 0.096 nan 8.210 nan 0.000 0.522 42 L N 8.178 129.427 121.223 0.044 0.000 2.356 42 L HA 0.604 4.944 4.340 0.001 0.000 0.277 42 L C -0.632 176.335 176.870 0.161 0.000 0.996 42 L CA -0.618 54.260 54.840 0.063 0.000 0.822 42 L CB 1.202 43.307 42.059 0.077 0.000 1.256 42 L HN 0.489 nan 8.230 nan 0.000 0.413 43 F N 1.326 121.273 119.950 -0.004 0.000 2.650 43 F HA 0.856 5.384 4.527 0.001 0.000 0.320 43 F C -0.982 174.783 175.800 -0.058 0.000 1.091 43 F CA -1.195 56.777 58.000 -0.047 0.000 0.962 43 F CB 1.470 40.474 39.000 0.007 0.000 1.363 43 F HN 0.084 nan 8.300 nan 0.000 0.482 44 I N 1.441 122.037 120.570 0.044 0.000 2.582 44 I HA 0.401 4.571 4.170 0.001 0.000 0.292 44 I C -0.978 175.163 176.117 0.041 0.000 1.066 44 I CA -0.842 60.403 61.300 -0.091 0.000 1.053 44 I CB 2.459 40.310 38.000 -0.248 0.000 1.241 44 I HN 0.574 nan 8.210 nan 0.000 0.421 45 K N 6.343 126.751 120.400 0.013 0.000 2.164 45 K HA 0.548 4.869 4.320 0.001 0.000 0.258 45 K C -2.580 174.011 176.600 -0.015 0.000 0.951 45 K CA -1.596 54.708 56.287 0.028 0.000 0.844 45 K CB 1.797 34.318 32.500 0.034 0.000 1.099 45 K HN 0.245 nan 8.250 nan 0.000 0.435 46 P HA 0.099 nan 4.420 nan 0.000 0.282 46 P C -0.088 177.206 177.300 -0.010 0.000 1.259 46 P CA -0.265 62.825 63.100 -0.017 0.000 0.826 46 P CB 1.356 33.050 31.700 -0.010 0.000 1.064 47 A N 2.390 125.208 122.820 -0.003 0.000 1.948 47 A HA -0.216 4.104 4.320 0.001 0.000 0.220 47 A C 2.134 179.726 177.584 0.014 0.000 1.177 47 A CA 2.603 54.647 52.037 0.011 0.000 0.636 47 A CB -1.862 17.147 19.000 0.014 0.000 0.815 47 A HN 0.682 nan 8.150 nan 0.000 0.449 48 S N 0.057 115.761 115.700 0.008 0.000 2.507 48 S HA -0.085 4.386 4.470 0.001 0.000 0.235 48 S C 1.715 176.317 174.600 0.004 0.000 0.988 48 S CA 1.379 59.587 58.200 0.012 0.000 0.944 48 S CB -0.642 62.567 63.200 0.014 0.000 0.762 48 S HN 0.948 nan 8.310 nan 0.000 0.526 49 S N 0.897 116.585 115.700 -0.019 0.000 2.524 49 S HA 0.537 5.008 4.470 0.001 0.000 0.216 49 S C 0.784 175.362 174.600 -0.037 0.000 0.987 49 S CA -0.030 58.133 58.200 -0.062 0.000 0.909 49 S CB -0.401 62.716 63.200 -0.139 0.000 0.781 49 S HN 0.742 nan 8.310 nan 0.000 0.521 50 A N 2.027 124.850 122.820 0.005 0.000 2.425 50 A HA 0.619 4.939 4.320 0.001 0.000 0.249 50 A C 0.270 177.885 177.584 0.052 0.000 1.084 50 A CA -0.143 51.919 52.037 0.041 0.000 0.781 50 A CB 0.226 19.265 19.000 0.064 0.000 1.019 50 A HN 1.171 nan 8.150 nan 0.000 0.490 51 V N -1.004 118.954 119.914 0.073 0.000 3.181 51 V HA 0.745 4.865 4.120 0.001 0.000 0.308 51 V C -3.114 173.040 176.094 0.099 0.000 1.214 51 V CA -2.695 59.649 62.300 0.073 0.000 1.053 51 V CB 1.443 33.303 31.823 0.062 0.000 1.069 51 V HN 0.647 nan 8.190 nan 0.000 0.441 52 P HA 0.168 nan 4.420 nan 0.000 0.267 52 P C -0.848 176.526 177.300 0.122 0.000 1.200 52 P CA 0.272 63.428 63.100 0.093 0.000 0.772 52 P CB 0.040 31.760 31.700 0.034 0.000 0.855 53 F N 3.411 123.393 119.950 0.054 0.000 2.566 53 F HA 0.434 4.961 4.527 0.001 0.000 0.349 53 F C 1.035 176.811 175.800 -0.040 0.000 1.245 53 F CA 0.960 59.054 58.000 0.158 0.000 1.169 53 F CB -0.890 38.185 39.000 0.125 0.000 1.470 53 F HN 0.623 nan 8.300 nan 0.000 0.634 54 G N 5.754 114.277 108.800 -0.462 0.000 2.730 54 G HA2 -0.171 3.789 3.960 0.001 0.000 0.686 54 G HA3 -0.171 3.789 3.960 0.001 0.000 0.686 54 G C -2.291 172.463 174.900 -0.243 0.000 1.343 54 G CA -0.588 44.204 45.100 -0.513 0.000 0.826 54 G HN 0.378 nan 8.290 nan 0.000 0.582 55 P HA 0.200 nan 4.420 nan 0.000 0.245 55 P C 0.843 177.925 177.300 -0.364 0.000 1.206 55 P CA 1.380 64.333 63.100 -0.245 0.000 0.781 55 P CB 0.089 31.713 31.700 -0.127 0.000 0.994 56 V N -3.112 116.547 119.914 -0.425 0.000 2.864 56 V HA 0.683 4.803 4.120 0.001 0.000 0.314 56 V C -1.167 174.537 176.094 -0.648 0.000 1.073 56 V CA -1.288 60.759 62.300 -0.422 0.000 0.956 56 V CB 1.701 33.418 31.823 -0.176 0.000 1.023 56 V HN -0.235 nan 8.190 nan 0.000 0.435 57 F N 2.071 121.977 119.950 -0.074 0.000 2.434 57 F HA 0.641 5.168 4.527 0.001 0.000 0.355 57 F C 0.642 176.425 175.800 -0.028 0.000 1.115 57 F CA -0.419 57.534 58.000 -0.078 0.000 1.010 57 F CB 1.698 40.622 39.000 -0.127 0.000 1.234 57 F HN 0.681 nan 8.300 nan 0.000 0.439 58 S N 4.928 120.708 115.700 0.134 0.000 2.565 58 S HA 0.739 5.209 4.470 0.001 0.000 0.276 58 S C -0.328 174.356 174.600 0.141 0.000 1.326 58 S CA -0.519 57.745 58.200 0.107 0.000 1.045 58 S CB 0.219 63.462 63.200 0.073 0.000 0.918 58 S HN 0.575 nan 8.310 nan 0.000 0.505 59 I N 1.520 122.146 120.570 0.093 0.000 2.689 59 I HA 0.666 4.836 4.170 0.001 0.000 0.299 59 I C -2.907 173.195 176.117 -0.025 0.000 1.059 59 I CA -3.090 58.247 61.300 0.062 0.000 1.055 59 I CB 1.816 39.840 38.000 0.041 0.000 1.243 59 I HN 0.359 nan 8.210 nan 0.000 0.425 60 P HA 0.156 nan 4.420 nan 0.000 0.267 60 P C -0.316 176.907 177.300 -0.128 0.000 1.200 60 P CA -0.258 62.726 63.100 -0.193 0.000 0.772 60 P CB 0.618 32.057 31.700 -0.435 0.000 0.855 61 K N 0.835 121.180 120.400 -0.091 0.000 2.262 61 K HA 0.098 4.418 4.320 0.001 0.000 0.200 61 K C 0.204 176.765 176.600 -0.064 0.000 1.058 61 K CA 1.289 57.538 56.287 -0.063 0.000 0.974 61 K CB 0.041 32.519 32.500 -0.038 0.000 0.910 61 K HN 0.412 nan 8.250 nan 0.000 0.484 62 D N 1.586 121.945 120.400 -0.068 0.000 3.068 62 D HA 0.142 4.783 4.640 0.001 0.000 0.327 62 D C -0.068 176.191 176.300 -0.067 0.000 1.361 62 D CA 0.114 54.080 54.000 -0.057 0.000 0.877 62 D CB 0.764 41.539 40.800 -0.040 0.000 1.088 62 D HN 0.117 nan 8.370 nan 0.000 0.489 63 Q N -0.194 119.552 119.800 -0.091 0.000 2.055 63 Q HA 0.360 4.700 4.340 0.001 0.000 0.226 63 Q C 0.738 176.673 176.000 -0.108 0.000 0.805 63 Q CA -0.426 55.313 55.803 -0.106 0.000 1.072 63 Q CB 2.071 30.720 28.738 -0.149 0.000 1.219 63 Q HN 0.366 nan 8.270 nan 0.000 0.451 64 G N 1.854 110.604 108.800 -0.084 0.000 2.615 64 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 64 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 64 G C -0.134 174.724 174.900 -0.070 0.000 1.339 64 G CA -0.333 44.724 45.100 -0.072 0.000 0.884 64 G HN 0.409 nan 8.290 nan 0.000 0.559 65 S N -1.412 114.256 115.700 -0.052 0.000 2.603 65 S HA 0.642 5.112 4.470 0.001 0.000 0.268 65 S C -0.069 174.524 174.600 -0.011 0.000 1.317 65 S CA 0.001 58.201 58.200 -0.000 0.000 1.012 65 S CB 1.960 65.207 63.200 0.079 0.000 0.926 65 S HN 1.680 nan 8.310 nan 0.000 0.539 66 V N 2.791 122.745 119.914 0.066 0.000 2.443 66 V HA 0.374 4.494 4.120 0.001 0.000 0.293 66 V C -0.306 175.904 176.094 0.193 0.000 1.021 66 V CA -0.599 61.742 62.300 0.067 0.000 0.848 66 V CB 0.868 32.698 31.823 0.012 0.000 0.998 66 V HN 0.945 nan 8.190 nan 0.000 0.424 67 H N 4.035 123.063 119.070 -0.069 0.000 2.472 67 H HA 0.438 4.995 4.556 0.001 0.000 0.335 67 H C -0.200 175.059 175.328 -0.115 0.000 1.136 67 H CA -0.773 55.184 56.048 -0.151 0.000 1.264 67 H CB 1.540 31.195 29.762 -0.178 0.000 1.486 67 H HN 0.811 nan 8.280 nan 0.000 0.517 68 H N 0.985 120.050 119.070 -0.008 0.000 2.652 68 H HA 0.237 4.794 4.556 0.001 0.000 0.349 68 H C -0.790 174.518 175.328 -0.033 0.000 1.099 68 H CA -0.263 55.745 56.048 -0.066 0.000 1.417 68 H CB 1.049 30.724 29.762 -0.144 0.000 1.457 68 H HN 0.665 nan 8.280 nan 0.000 0.568 69 E N 3.453 123.701 120.200 0.080 0.000 2.502 69 E HA 0.115 4.465 4.350 0.001 0.000 0.261 69 E C -1.000 175.632 176.600 0.053 0.000 0.974 69 E CA -0.724 55.696 56.400 0.033 0.000 0.795 69 E CB 1.941 31.654 29.700 0.022 0.000 1.385 69 E HN 0.386 nan 8.360 nan 0.000 0.400 70 L N 2.736 123.991 121.223 0.054 0.000 2.397 70 L HA 0.276 4.617 4.340 0.001 0.000 0.271 70 L C -0.390 176.487 176.870 0.011 0.000 1.148 70 L CA 0.708 55.579 54.840 0.053 0.000 0.825 70 L CB 0.398 42.484 42.059 0.045 0.000 1.117 70 L HN 0.423 nan 8.230 nan 0.000 0.456 71 E N 4.328 124.554 120.200 0.044 0.000 2.412 71 E HA 0.358 4.709 4.350 0.001 0.000 0.279 71 E C -1.242 175.396 176.600 0.062 0.000 0.984 71 E CA -0.839 55.593 56.400 0.054 0.000 0.788 71 E CB 1.763 31.518 29.700 0.092 0.000 1.277 71 E HN 0.431 nan 8.360 nan 0.000 0.455 72 I N 1.834 122.462 120.570 0.096 0.000 2.471 72 I HA 0.227 4.397 4.170 0.001 0.000 0.286 72 I C 0.119 176.303 176.117 0.112 0.000 1.079 72 I CA 0.046 61.405 61.300 0.097 0.000 1.398 72 I CB 0.698 38.786 38.000 0.146 0.000 1.403 72 I HN 0.472 nan 8.210 nan 0.000 0.530 73 A N 8.116 130.997 122.820 0.102 0.000 2.306 73 A HA 0.761 5.081 4.320 0.001 0.000 0.314 73 A C -0.550 177.225 177.584 0.319 0.000 1.164 73 A CA -0.492 51.663 52.037 0.197 0.000 0.822 73 A CB 0.632 19.735 19.000 0.172 0.000 1.130 73 A HN 0.517 nan 8.150 nan 0.000 0.496 74 I N 2.761 123.488 120.570 0.261 0.000 2.436 74 I HA 0.274 4.444 4.170 0.001 0.000 0.289 74 I C -0.617 175.494 176.117 -0.010 0.000 1.010 74 I CA -0.794 60.604 61.300 0.163 0.000 1.098 74 I CB 1.205 39.221 38.000 0.027 0.000 1.266 74 I HN 0.555 nan 8.210 nan 0.000 0.434 75 L N 7.607 128.685 121.223 -0.242 0.000 2.281 75 L HA 0.436 4.777 4.340 0.001 0.000 0.285 75 L C -0.373 176.306 176.870 -0.318 0.000 1.074 75 L CA -0.029 54.449 54.840 -0.603 0.000 0.817 75 L CB 0.337 41.690 42.059 -1.177 0.000 1.168 75 L HN 0.215 nan 8.230 nan 0.000 0.434 76 I N 5.611 126.039 120.570 -0.237 0.000 2.396 76 I HA 0.255 4.426 4.170 0.001 0.000 0.289 76 I C 1.313 177.377 176.117 -0.088 0.000 1.056 76 I CA 0.039 61.264 61.300 -0.124 0.000 1.365 76 I CB 0.483 38.437 38.000 -0.078 0.000 1.407 76 I HN 0.778 nan 8.210 nan 0.000 0.509 77 G N 6.851 115.633 108.800 -0.030 0.000 2.608 77 G HA2 0.077 4.038 3.960 0.001 0.000 0.210 77 G HA3 0.077 4.038 3.960 0.001 0.000 0.210 77 G C 0.645 175.590 174.900 0.074 0.000 1.139 77 G CA 0.012 45.150 45.100 0.064 0.000 0.812 77 G HN 0.464 nan 8.290 nan 0.000 0.529 78 K N 0.054 120.473 120.400 0.032 0.000 2.375 78 K HA 0.644 4.964 4.320 0.001 0.000 0.249 78 K C -0.486 176.119 176.600 0.008 0.000 0.942 78 K CA -0.853 55.448 56.287 0.023 0.000 0.806 78 K CB 2.623 35.135 32.500 0.019 0.000 1.227 78 K HN 0.135 nan 8.250 nan 0.000 0.430 79 A N 2.374 125.197 122.820 0.006 0.000 2.520 79 A HA 0.281 4.602 4.320 0.001 0.000 0.235 79 A C -0.507 177.073 177.584 -0.007 0.000 1.065 79 A CA 0.332 52.368 52.037 -0.000 0.000 0.764 79 A CB -0.111 18.888 19.000 -0.000 0.000 1.002 79 A HN 0.606 nan 8.150 nan 0.000 0.502 80 L N 1.430 122.647 121.223 -0.011 0.000 2.470 80 L HA 0.552 4.893 4.340 0.001 0.000 0.268 80 L C -0.195 176.663 176.870 -0.020 0.000 0.964 80 L CA -0.177 54.652 54.840 -0.018 0.000 0.839 80 L CB 2.328 44.371 42.059 -0.026 0.000 1.276 80 L HN 0.678 nan 8.230 nan 0.000 0.403 81 S N 3.412 119.096 115.700 -0.027 0.000 2.720 81 S HA 0.476 4.947 4.470 0.001 0.000 0.278 81 S C -0.295 174.276 174.600 -0.048 0.000 1.172 81 S CA -0.591 57.587 58.200 -0.036 0.000 1.019 81 S CB 0.792 63.975 63.200 -0.029 0.000 1.049 81 S HN 0.674 nan 8.310 nan 0.000 0.483 82 R N 1.052 121.511 120.500 -0.069 0.000 3.264 82 R HA -0.198 4.142 4.340 0.001 0.000 0.251 82 R C 0.161 176.434 176.300 -0.046 0.000 0.971 82 R CA 0.922 56.980 56.100 -0.070 0.000 0.658 82 R CB -2.175 28.083 30.300 -0.069 0.000 1.095 82 R HN 0.709 nan 8.270 nan 0.000 0.443 83 A N 0.743 123.538 122.820 -0.041 0.000 2.282 83 A HA 0.639 4.959 4.320 0.001 0.000 0.319 83 A C 0.730 178.300 177.584 -0.023 0.000 1.121 83 A CA -0.053 51.967 52.037 -0.030 0.000 0.836 83 A CB 0.975 19.956 19.000 -0.032 0.000 1.146 83 A HN 0.440 nan 8.150 nan 0.000 0.494 84 S N -0.488 115.201 115.700 -0.017 0.000 2.669 84 S HA 0.368 4.839 4.470 0.001 0.000 0.270 84 S C 1.182 175.771 174.600 -0.018 0.000 1.225 84 S CA 0.206 58.399 58.200 -0.012 0.000 0.991 84 S CB 0.697 63.894 63.200 -0.005 0.000 0.987 84 S HN 1.168 nan 8.310 nan 0.000 0.552 85 T N -1.206 113.339 114.554 -0.015 0.000 2.915 85 T HA -0.079 4.271 4.350 0.001 0.000 0.269 85 T C 1.197 175.887 174.700 -0.016 0.000 1.071 85 T CA 1.344 63.427 62.100 -0.029 0.000 1.132 85 T CB -0.689 68.169 68.868 -0.017 0.000 0.878 85 T HN 0.684 nan 8.240 nan 0.000 0.479 86 E N 1.836 122.040 120.200 0.006 0.000 2.051 86 E HA -0.136 4.215 4.350 0.001 0.000 0.192 86 E C 2.523 179.133 176.600 0.016 0.000 0.991 86 E CA 1.433 57.847 56.400 0.023 0.000 0.799 86 E CB -0.403 29.312 29.700 0.024 0.000 0.748 86 E HN 0.656 nan 8.360 nan 0.000 0.449 87 Q N 0.161 119.962 119.800 0.002 0.000 2.124 87 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 87 Q C 2.282 178.272 176.000 -0.017 0.000 0.977 87 Q CA 1.253 57.054 55.803 -0.003 0.000 0.850 87 Q CB -0.078 28.655 28.738 -0.008 0.000 0.901 87 Q HN 0.139 nan 8.270 nan 0.000 0.429 88 V N 0.978 120.867 119.914 -0.043 0.000 2.343 88 V HA -0.280 3.841 4.120 0.001 0.000 0.247 88 V C 2.252 178.287 176.094 -0.099 0.000 1.051 88 V CA 1.836 64.084 62.300 -0.085 0.000 1.036 88 V CB -0.916 30.831 31.823 -0.127 0.000 0.654 88 V HN 0.421 nan 8.190 nan 0.000 0.451 89 A N -0.478 122.306 122.820 -0.060 0.000 1.930 89 A HA -0.238 4.082 4.320 0.001 0.000 0.217 89 A C 2.160 179.820 177.584 0.126 0.000 1.175 89 A CA 1.893 53.962 52.037 0.053 0.000 0.627 89 A CB -0.442 18.671 19.000 0.188 0.000 0.815 89 A HN 0.600 nan 8.150 nan 0.000 0.443 90 E N -0.554 119.692 120.200 0.077 0.000 2.106 90 E HA -0.117 4.233 4.350 0.001 0.000 0.192 90 E C 2.262 178.895 176.600 0.055 0.000 0.984 90 E CA 1.112 57.555 56.400 0.073 0.000 0.806 90 E CB -0.102 29.628 29.700 0.051 0.000 0.750 90 E HN 0.640 nan 8.360 nan 0.000 0.458 91 S N 0.337 116.052 115.700 0.025 0.000 2.383 91 S HA -0.070 4.400 4.470 0.001 0.000 0.227 91 S C 0.948 175.556 174.600 0.013 0.000 1.026 91 S CA 0.100 58.307 58.200 0.013 0.000 0.981 91 S CB -0.270 62.923 63.200 -0.010 0.000 0.818 91 S HN 0.102 nan 8.310 nan 0.000 0.472 92 I N 1.824 122.401 120.570 0.011 0.000 2.752 92 I HA -0.002 4.168 4.170 0.001 0.000 0.289 92 I C 1.386 177.540 176.117 0.062 0.000 1.197 92 I CA 0.245 61.556 61.300 0.019 0.000 1.432 92 I CB 0.735 38.760 38.000 0.042 0.000 1.359 92 I HN 0.364 nan 8.210 nan 0.000 0.571 93 A N 4.991 127.808 122.820 -0.004 0.000 2.085 93 A HA 0.563 4.883 4.320 0.001 0.000 0.208 93 A C 0.889 178.483 177.584 0.018 0.000 1.191 93 A CA 0.774 52.807 52.037 -0.006 0.000 0.799 93 A CB 0.265 19.201 19.000 -0.106 0.000 0.877 93 A HN 0.911 nan 8.150 nan 0.000 0.473 94 G N -1.102 107.721 108.800 0.037 0.000 2.340 94 G HA2 0.481 4.441 3.960 0.001 0.000 0.299 94 G HA3 0.481 4.441 3.960 0.001 0.000 0.299 94 G C -1.368 173.695 174.900 0.271 0.000 1.291 94 G CA -0.057 45.131 45.100 0.147 0.000 0.841 94 G HN 0.856 nan 8.290 nan 0.000 0.500 95 I N -2.524 118.252 120.570 0.345 0.000 2.894 95 I HA 0.982 5.153 4.170 0.001 0.000 0.302 95 I C 0.165 176.401 176.117 0.197 0.000 1.188 95 I CA -0.856 60.645 61.300 0.336 0.000 1.014 95 I CB 2.034 40.175 38.000 0.235 0.000 1.242 95 I HN 1.296 nan 8.210 nan 0.000 0.430 96 G N 3.764 112.552 108.800 -0.019 0.000 2.731 96 G HA2 0.643 4.603 3.960 0.001 0.000 0.309 96 G HA3 0.643 4.603 3.960 0.001 0.000 0.309 96 G C -1.884 172.846 174.900 -0.284 0.000 1.273 96 G CA -0.933 43.920 45.100 -0.411 0.000 0.798 96 G HN 0.599 nan 8.290 nan 0.000 0.509 97 L N 0.054 121.044 121.223 -0.388 0.000 2.354 97 L HA 0.765 5.106 4.340 0.001 0.000 0.269 97 L C 0.299 177.078 176.870 -0.151 0.000 1.005 97 L CA -0.871 53.813 54.840 -0.260 0.000 0.819 97 L CB 2.352 44.158 42.059 -0.421 0.000 1.311 97 L HN 0.793 nan 8.230 nan 0.000 0.423 98 G N 2.297 111.126 108.800 0.049 0.000 2.542 98 G HA2 0.667 4.627 3.960 0.001 0.000 0.311 98 G HA3 0.667 4.627 3.960 0.001 0.000 0.311 98 G C -1.369 173.674 174.900 0.238 0.000 1.298 98 G CA -0.524 44.683 45.100 0.178 0.000 0.973 98 G HN 0.364 nan 8.290 nan 0.000 0.487 99 L N 1.675 123.042 121.223 0.239 0.000 2.264 99 L HA 0.285 4.626 4.340 0.001 0.000 0.289 99 L C -0.411 176.497 176.870 0.064 0.000 1.044 99 L CA -0.761 54.133 54.840 0.089 0.000 0.807 99 L CB 1.775 43.764 42.059 -0.117 0.000 1.192 99 L HN 0.479 nan 8.230 nan 0.000 0.425 100 D N 5.308 125.757 120.400 0.082 0.000 2.564 100 D HA 0.210 4.850 4.640 0.001 0.000 0.226 100 D C -0.030 176.326 176.300 0.094 0.000 1.149 100 D CA -0.274 53.790 54.000 0.106 0.000 0.994 100 D CB 0.104 41.008 40.800 0.173 0.000 1.029 100 D HN 0.256 nan 8.370 nan 0.000 0.517 101 L N 1.693 122.954 121.223 0.064 0.000 2.456 101 L HA 0.258 4.598 4.340 0.001 0.000 0.272 101 L C 0.433 177.441 176.870 0.231 0.000 1.189 101 L CA 0.213 55.139 54.840 0.144 0.000 0.846 101 L CB 0.730 42.908 42.059 0.198 0.000 1.111 101 L HN 0.200 nan 8.230 nan 0.000 0.475 102 T N 3.305 118.017 114.554 0.264 0.000 3.071 102 T HA 0.327 4.677 4.350 0.001 0.000 0.311 102 T C -0.201 174.551 174.700 0.087 0.000 1.042 102 T CA -0.614 61.599 62.100 0.187 0.000 1.028 102 T CB 1.316 70.193 68.868 0.014 0.000 1.068 102 T HN 0.313 nan 8.240 nan 0.000 0.451 103 L N 3.684 124.942 121.223 0.059 0.000 2.536 103 L HA 0.271 4.611 4.340 0.001 0.000 0.282 103 L C 1.961 178.717 176.870 -0.191 0.000 1.174 103 L CA -0.385 54.383 54.840 -0.120 0.000 0.989 103 L CB 0.049 42.002 42.059 -0.178 0.000 1.311 103 L HN 0.528 nan 8.230 nan 0.000 0.455 104 R N 1.390 121.724 120.500 -0.277 0.000 2.081 104 R HA -0.157 4.183 4.340 0.001 0.000 0.235 104 R C 1.514 177.640 176.300 -0.291 0.000 1.131 104 R CA 1.675 57.538 56.100 -0.394 0.000 0.960 104 R CB -0.002 29.851 30.300 -0.746 0.000 0.856 104 R HN 0.550 nan 8.270 nan 0.000 0.436 105 D N -0.465 119.804 120.400 -0.218 0.000 2.097 105 D HA -0.143 4.497 4.640 0.001 0.000 0.195 105 D C 1.949 178.159 176.300 -0.149 0.000 0.989 105 D CA 1.608 55.514 54.000 -0.158 0.000 0.827 105 D CB -0.406 40.325 40.800 -0.116 0.000 0.966 105 D HN 0.105 nan 8.370 nan 0.000 0.456 106 V N 1.036 120.863 119.914 -0.145 0.000 2.282 106 V HA -0.278 3.842 4.120 0.001 0.000 0.249 106 V C 2.625 178.619 176.094 -0.166 0.000 1.057 106 V CA 1.888 64.114 62.300 -0.123 0.000 1.032 106 V CB -0.654 31.110 31.823 -0.099 0.000 0.645 106 V HN 0.240 nan 8.190 nan 0.000 0.447 107 Q N -0.505 119.143 119.800 -0.252 0.000 2.124 107 Q HA -0.256 4.084 4.340 0.001 0.000 0.202 107 Q C 1.990 177.778 176.000 -0.354 0.000 0.977 107 Q CA 1.904 57.461 55.803 -0.410 0.000 0.850 107 Q CB -0.124 28.262 28.738 -0.587 0.000 0.901 107 Q HN 0.652 nan 8.270 nan 0.000 0.429 108 D N 0.267 120.512 120.400 -0.259 0.000 2.092 108 D HA -0.225 4.415 4.640 0.001 0.000 0.193 108 D C 1.846 178.066 176.300 -0.134 0.000 0.994 108 D CA 1.661 55.550 54.000 -0.185 0.000 0.828 108 D CB -0.307 40.403 40.800 -0.150 0.000 0.963 108 D HN 0.352 nan 8.370 nan 0.000 0.450 109 Q N 0.430 120.157 119.800 -0.122 0.000 2.096 109 Q HA -0.119 4.222 4.340 0.001 0.000 0.204 109 Q C 2.252 178.187 176.000 -0.108 0.000 0.982 109 Q CA 1.218 56.961 55.803 -0.100 0.000 0.850 109 Q CB -0.313 28.375 28.738 -0.084 0.000 0.901 109 Q HN 0.286 nan 8.270 nan 0.000 0.422 110 L N -0.020 121.153 121.223 -0.083 0.000 2.046 110 L HA -0.177 4.163 4.340 0.001 0.000 0.208 110 L C 2.509 179.402 176.870 0.038 0.000 1.077 110 L CA 1.567 56.403 54.840 -0.006 0.000 0.747 110 L CB -0.435 41.665 42.059 0.069 0.000 0.896 110 L HN 0.204 nan 8.230 nan 0.000 0.432 111 K N 0.139 120.553 120.400 0.024 0.000 2.032 111 K HA -0.200 4.121 4.320 0.001 0.000 0.209 111 K C 2.027 178.645 176.600 0.030 0.000 1.048 111 K CA 1.531 57.884 56.287 0.109 0.000 0.927 111 K CB -0.123 32.406 32.500 0.047 0.000 0.712 111 K HN 0.320 nan 8.250 nan 0.000 0.441 112 E N 0.785 120.961 120.200 -0.038 0.000 2.049 112 E HA -0.217 4.133 4.350 0.001 0.000 0.198 112 E C 1.621 178.171 176.600 -0.082 0.000 1.007 112 E CA 1.431 57.797 56.400 -0.056 0.000 0.809 112 E CB 0.007 29.665 29.700 -0.071 0.000 0.749 112 E HN 0.256 nan 8.360 nan 0.000 0.450 113 K N -0.509 119.785 120.400 -0.178 0.000 2.525 113 K HA 0.050 4.371 4.320 0.001 0.000 0.192 113 K C 0.877 177.376 176.600 -0.168 0.000 1.029 113 K CA 0.474 56.584 56.287 -0.297 0.000 1.029 113 K CB 0.426 32.461 32.500 -0.776 0.000 0.814 113 K HN 0.249 nan 8.250 nan 0.000 0.503 114 G N 2.473 111.260 108.800 -0.022 0.000 2.246 114 G HA2 -0.277 3.684 3.960 0.001 0.000 0.273 114 G HA3 -0.277 3.684 3.960 0.001 0.000 0.273 114 G C -0.483 174.565 174.900 0.246 0.000 1.055 114 G CA 0.131 45.291 45.100 0.100 0.000 0.851 114 G HN 0.548 nan 8.290 nan 0.000 0.500 115 H N 0.219 119.348 119.070 0.099 0.000 2.508 115 H HA 0.470 5.026 4.556 0.001 0.000 0.344 115 H C -1.791 173.629 175.328 0.152 0.000 1.192 115 H CA -1.714 54.393 56.048 0.098 0.000 1.290 115 H CB 1.686 31.499 29.762 0.084 0.000 1.571 115 H HN 0.232 nan 8.280 nan 0.000 0.555 116 P HA -0.063 nan 4.420 nan 0.000 0.276 116 P C -0.133 177.360 177.300 0.321 0.000 1.252 116 P CA -0.371 62.830 63.100 0.169 0.000 0.802 116 P CB 1.209 32.954 31.700 0.075 0.000 1.035 117 W N -0.173 121.128 121.300 0.003 0.000 3.197 117 W HA 0.093 4.753 4.660 0.000 0.000 0.274 117 W C 1.737 178.250 176.519 -0.009 0.000 1.297 117 W CA 0.153 57.475 57.345 -0.037 0.000 1.662 117 W CB -1.215 28.157 29.460 -0.147 0.000 1.106 117 W HN 0.439 nan 8.180 nan 0.000 0.663 118 E N 0.485 120.816 120.200 0.218 0.000 2.136 118 E HA -0.251 4.099 4.350 0.001 0.000 0.202 118 E C 1.975 178.665 176.600 0.150 0.000 1.019 118 E CA 1.936 58.428 56.400 0.154 0.000 0.819 118 E CB -0.313 29.449 29.700 0.105 0.000 0.739 118 E HN 0.182 nan 8.360 nan 0.000 0.458 119 R N -0.437 120.145 120.500 0.136 0.000 2.159 119 R HA -0.071 4.269 4.340 0.001 0.000 0.237 119 R C 1.931 178.333 176.300 0.170 0.000 1.131 119 R CA 1.181 57.360 56.100 0.132 0.000 0.982 119 R CB -0.128 30.224 30.300 0.086 0.000 0.868 119 R HN 0.178 nan 8.270 nan 0.000 0.453 120 A N -0.293 122.609 122.820 0.137 0.000 2.169 120 A HA 0.087 4.408 4.320 0.001 0.000 0.210 120 A C 1.513 179.245 177.584 0.247 0.000 1.168 120 A CA 0.435 52.537 52.037 0.109 0.000 0.813 120 A CB 0.456 19.392 19.000 -0.107 0.000 0.861 120 A HN -0.029 nan 8.150 nan 0.000 0.481 121 K N -1.047 119.467 120.400 0.189 0.000 2.464 121 K HA 0.273 4.593 4.320 0.001 0.000 0.206 121 K C 0.630 177.186 176.600 -0.074 0.000 1.186 121 K CA 0.529 56.870 56.287 0.090 0.000 0.990 121 K CB 0.820 33.394 32.500 0.123 0.000 1.003 121 K HN 0.268 nan 8.250 nan 0.000 0.562 122 S N 1.127 116.813 115.700 -0.023 0.000 2.629 122 S HA 0.184 4.655 4.470 0.001 0.000 0.236 122 S C 0.304 174.837 174.600 -0.112 0.000 1.010 122 S CA -0.639 57.509 58.200 -0.087 0.000 0.981 122 S CB -0.005 63.210 63.200 0.026 0.000 0.919 122 S HN 0.270 nan 8.310 nan 0.000 0.514 123 F N 1.820 121.797 119.950 0.044 0.000 2.587 123 F HA 0.334 4.861 4.527 0.001 0.000 0.327 123 F C 0.093 175.915 175.800 0.037 0.000 1.232 123 F CA -0.973 57.047 58.000 0.033 0.000 1.353 123 F CB -0.025 38.988 39.000 0.022 0.000 1.156 123 F HN -0.110 nan 8.300 nan 0.000 0.599 124 D N 0.780 121.343 120.400 0.271 0.000 2.458 124 D HA 0.330 4.970 4.640 0.001 0.000 0.243 124 D C 1.165 177.583 176.300 0.197 0.000 1.146 124 D CA 1.421 55.511 54.000 0.150 0.000 0.877 124 D CB 0.903 41.785 40.800 0.137 0.000 1.176 124 D HN 1.010 nan 8.370 nan 0.000 0.461 125 G N 1.606 110.437 108.800 0.053 0.000 2.175 125 G HA2 -0.311 3.650 3.960 0.001 0.000 0.244 125 G HA3 -0.311 3.650 3.960 0.001 0.000 0.244 125 G C 1.099 175.984 174.900 -0.025 0.000 0.982 125 G CA 0.504 45.657 45.100 0.089 0.000 0.641 125 G HN 0.694 nan 8.290 nan 0.000 0.527 126 A N -1.042 121.503 122.820 -0.459 0.000 2.121 126 A HA 0.343 4.664 4.320 0.001 0.000 0.218 126 A C 1.617 179.039 177.584 -0.270 0.000 1.154 126 A CA 1.820 53.383 52.037 -0.790 0.000 0.679 126 A CB -0.149 17.913 19.000 -1.563 0.000 0.795 126 A HN 1.386 nan 8.150 nan 0.000 0.458 127 C N 1.021 120.243 119.300 -0.130 0.000 3.273 127 C HA 0.460 4.921 4.460 0.001 0.000 0.227 127 C C -2.885 172.141 174.990 0.061 0.000 1.409 127 C CA -2.489 56.519 59.018 -0.017 0.000 1.516 127 C CB -0.580 27.158 27.740 -0.004 0.000 1.853 127 C HN 0.225 nan 8.230 nan 0.000 0.472 128 P HA 0.187 nan 4.420 nan 0.000 0.261 128 P C -0.856 176.617 177.300 0.290 0.000 1.183 128 P CA 0.865 64.056 63.100 0.152 0.000 0.761 128 P CB 0.314 32.033 31.700 0.033 0.000 0.785 129 L N 2.897 124.302 121.223 0.302 0.000 2.381 129 L HA 0.389 4.729 4.340 0.001 0.000 0.274 129 L C 0.968 177.928 176.870 0.151 0.000 0.988 129 L CA -0.681 54.293 54.840 0.224 0.000 0.824 129 L CB 2.067 44.223 42.059 0.162 0.000 1.263 129 L HN 0.324 nan 8.230 nan 0.000 0.410 130 T N -1.097 113.399 114.554 -0.096 0.000 2.701 130 T HA 0.193 4.543 4.350 0.001 0.000 0.303 130 T C 0.267 174.794 174.700 -0.288 0.000 1.030 130 T CA -0.775 61.181 62.100 -0.240 0.000 1.010 130 T CB 0.499 69.064 68.868 -0.506 0.000 1.007 130 T HN 0.658 nan 8.240 nan 0.000 0.532 131 E N -0.014 120.086 120.200 -0.165 0.000 2.442 131 E HA 0.248 4.598 4.350 0.001 0.000 0.260 131 E C -1.031 175.397 176.600 -0.287 0.000 1.148 131 E CA -0.497 55.849 56.400 -0.089 0.000 0.976 131 E CB 0.046 29.743 29.700 -0.004 0.000 0.967 131 E HN 0.533 nan 8.360 nan 0.000 0.454 132 F N 0.242 120.171 119.950 -0.035 0.000 2.432 132 F HA 0.413 4.941 4.527 0.001 0.000 0.329 132 F C -0.208 175.576 175.800 -0.027 0.000 1.076 132 F CA -1.054 56.920 58.000 -0.043 0.000 1.018 132 F CB 1.717 40.672 39.000 -0.075 0.000 1.201 132 F HN 0.175 nan 8.300 nan 0.000 0.489 133 V N 2.075 122.079 119.914 0.150 0.000 2.448 133 V HA 0.653 4.773 4.120 0.001 0.000 0.295 133 V C -0.000 176.155 176.094 0.102 0.000 1.025 133 V CA -1.276 61.076 62.300 0.087 0.000 0.859 133 V CB 1.203 33.048 31.823 0.036 0.000 0.988 133 V HN 0.930 nan 8.190 nan 0.000 0.431 134 A N 4.771 127.640 122.820 0.081 0.000 2.462 134 A HA 0.653 4.974 4.320 0.001 0.000 0.243 134 A C -0.047 177.571 177.584 0.057 0.000 1.076 134 A CA -0.043 52.038 52.037 0.074 0.000 0.773 134 A CB 0.372 19.412 19.000 0.067 0.000 1.010 134 A HN 1.562 nan 8.150 nan 0.000 0.493 135 V N -0.009 119.945 119.914 0.067 0.000 2.925 135 V HA 0.795 4.915 4.120 0.001 0.000 0.311 135 V C -0.651 175.476 176.094 0.055 0.000 1.104 135 V CA -1.014 61.304 62.300 0.031 0.000 0.954 135 V CB 2.255 34.077 31.823 -0.001 0.000 1.022 135 V HN 0.793 nan 8.190 nan 0.000 0.427 136 N N 2.895 121.606 118.700 0.018 0.000 3.029 136 N HA 0.314 5.055 4.740 0.001 0.000 0.198 136 N C -0.743 174.768 175.510 0.002 0.000 1.444 136 N CA -0.269 52.801 53.050 0.033 0.000 0.784 136 N CB 1.122 39.628 38.487 0.032 0.000 1.539 136 N HN 0.754 nan 8.380 nan 0.000 0.582 143 W N -1.286 120.025 121.300 0.018 0.000 0.993 143 W HA -0.168 4.492 4.660 0.001 0.000 0.236 143 W C 1.060 177.592 176.519 0.023 0.000 0.980 143 W CA 0.684 58.042 57.345 0.023 0.000 0.372 143 W CB -1.212 28.262 29.460 0.023 0.000 1.986 143 W HN 0.405 nan 8.180 nan 0.000 1.080 144 Q N 0.403 120.303 119.800 0.166 0.000 2.220 144 Q HA 0.550 4.890 4.340 0.001 0.000 0.205 144 Q C 1.238 177.281 176.000 0.073 0.000 0.865 144 Q CA 0.799 56.670 55.803 0.112 0.000 0.960 144 Q CB 0.663 29.447 28.738 0.077 0.000 1.097 144 Q HN 0.277 nan 8.270 nan 0.000 0.493 145 A N -0.001 122.851 122.820 0.053 0.000 2.606 145 A HA 0.335 4.655 4.320 0.001 0.000 0.290 145 A C -0.178 177.427 177.584 0.035 0.000 1.174 145 A CA -0.395 51.658 52.037 0.028 0.000 0.958 145 A CB 0.162 19.156 19.000 -0.010 0.000 1.194 145 A HN 0.237 nan 8.150 nan 0.000 0.526 146 I N 1.069 121.685 120.570 0.077 0.000 2.371 146 I HA 0.469 4.639 4.170 0.001 0.000 0.290 146 I C 0.843 177.017 176.117 0.094 0.000 1.028 146 I CA -0.185 61.167 61.300 0.087 0.000 1.345 146 I CB 1.471 39.554 38.000 0.138 0.000 1.407 146 I HN 0.240 nan 8.210 nan 0.000 0.501 147 G N 6.733 115.573 108.800 0.066 0.000 2.453 147 G HA2 0.825 4.785 3.960 0.001 0.000 0.323 147 G HA3 0.825 4.785 3.960 0.001 0.000 0.323 147 G C -0.989 173.941 174.900 0.050 0.000 1.198 147 G CA -0.665 44.473 45.100 0.064 0.000 0.959 147 G HN 0.663 nan 8.290 nan 0.000 0.482 148 L N -0.807 120.442 121.223 0.044 0.000 2.434 148 L HA 0.986 5.327 4.340 0.001 0.000 0.260 148 L C -0.429 176.465 176.870 0.040 0.000 0.983 148 L CA -0.967 53.888 54.840 0.025 0.000 0.820 148 L CB 2.399 44.462 42.059 0.007 0.000 1.361 148 L HN 0.682 nan 8.230 nan 0.000 0.410 149 T N 0.004 114.592 114.554 0.057 0.000 2.909 149 T HA 0.755 5.105 4.350 0.001 0.000 0.299 149 T C -1.241 173.492 174.700 0.055 0.000 1.073 149 T CA -0.668 61.502 62.100 0.117 0.000 0.999 149 T CB 2.112 71.152 68.868 0.287 0.000 1.098 149 T HN 0.740 nan 8.240 nan 0.000 0.477 150 L N 1.228 122.475 121.223 0.039 0.000 2.386 150 L HA 0.707 5.047 4.340 0.001 0.000 0.271 150 L C -0.737 176.057 176.870 -0.127 0.000 0.993 150 L CA -0.327 54.480 54.840 -0.055 0.000 0.819 150 L CB 1.875 43.874 42.059 -0.099 0.000 1.294 150 L HN 0.901 nan 8.230 nan 0.000 0.414 151 E N 3.402 123.474 120.200 -0.213 0.000 2.263 151 E HA 0.532 4.882 4.350 0.001 0.000 0.264 151 E C -1.373 175.101 176.600 -0.210 0.000 0.923 151 E CA -1.056 55.177 56.400 -0.278 0.000 0.802 151 E CB 2.430 31.870 29.700 -0.433 0.000 1.228 151 E HN 0.348 nan 8.360 nan 0.000 0.417 152 K N 2.125 122.415 120.400 -0.183 0.000 2.687 152 K HA 0.161 4.482 4.320 0.001 0.000 0.249 152 K C -1.022 175.520 176.600 -0.097 0.000 0.994 152 K CA -0.445 55.751 56.287 -0.150 0.000 0.913 152 K CB 0.433 32.820 32.500 -0.189 0.000 1.202 152 K HN 0.541 nan 8.250 nan 0.000 0.460 153 N N 2.999 121.654 118.700 -0.074 0.000 2.735 153 N HA -0.217 4.524 4.740 0.001 0.000 0.248 153 N C 0.573 176.048 175.510 -0.059 0.000 1.083 153 N CA 1.698 54.717 53.050 -0.052 0.000 0.703 153 N CB -1.337 37.129 38.487 -0.035 0.000 1.005 153 N HN 1.133 nan 8.380 nan 0.000 0.550 154 G N -1.882 106.864 108.800 -0.089 0.000 2.217 154 G HA2 -0.309 3.652 3.960 0.001 0.000 0.246 154 G HA3 -0.309 3.652 3.960 0.001 0.000 0.246 154 G C -0.265 174.559 174.900 -0.126 0.000 0.990 154 G CA 0.400 45.438 45.100 -0.102 0.000 0.627 154 G HN 0.413 nan 8.290 nan 0.000 0.522 155 Q N -0.061 119.675 119.800 -0.107 0.000 2.282 155 Q HA 0.647 4.987 4.340 0.001 0.000 0.260 155 Q C 0.004 175.963 176.000 -0.067 0.000 0.964 155 Q CA -0.866 54.909 55.803 -0.047 0.000 0.880 155 Q CB 1.187 29.926 28.738 0.001 0.000 1.286 155 Q HN 0.236 nan 8.270 nan 0.000 0.445 156 F N 1.637 121.574 119.950 -0.022 0.000 2.595 156 F HA -0.094 4.433 4.527 0.001 0.000 0.359 156 F C 1.556 177.338 175.800 -0.030 0.000 1.147 156 F CA 0.900 58.883 58.000 -0.027 0.000 1.341 156 F CB 0.542 39.531 39.000 -0.017 0.000 1.104 156 F HN 0.570 nan 8.300 nan 0.000 0.603 157 Q N 0.438 120.334 119.800 0.159 0.000 2.485 157 Q HA 0.222 4.562 4.340 0.001 0.000 0.228 157 Q C -1.002 175.053 176.000 0.092 0.000 0.763 157 Q CA 0.466 56.312 55.803 0.071 0.000 0.959 157 Q CB 0.707 29.409 28.738 -0.061 0.000 1.314 157 Q HN 0.720 nan 8.270 nan 0.000 0.508 158 Q N 0.032 119.886 119.800 0.090 0.000 2.379 158 Q HA 0.579 4.919 4.340 0.001 0.000 0.278 158 Q C -1.716 174.330 176.000 0.076 0.000 1.068 158 Q CA -0.644 55.195 55.803 0.060 0.000 0.816 158 Q CB 2.849 31.600 28.738 0.020 0.000 1.387 158 Q HN 0.064 nan 8.270 nan 0.000 0.413 159 Q N -0.156 119.659 119.800 0.024 0.000 2.353 159 Q HA 0.732 5.073 4.340 0.001 0.000 0.275 159 Q C -1.528 174.457 176.000 -0.026 0.000 1.029 159 Q CA -0.434 55.380 55.803 0.019 0.000 0.848 159 Q CB 2.407 31.146 28.738 0.003 0.000 1.390 159 Q HN 0.848 nan 8.270 nan 0.000 0.401 160 G N 0.493 109.286 108.800 -0.012 0.000 2.495 160 G HA2 0.569 4.529 3.960 0.001 0.000 0.294 160 G HA3 0.569 4.529 3.960 0.001 0.000 0.294 160 G C -1.813 173.153 174.900 0.109 0.000 1.397 160 G CA -0.098 45.018 45.100 0.028 0.000 0.790 160 G HN 0.513 nan 8.290 nan 0.000 0.486 161 S N -1.447 114.391 115.700 0.231 0.000 2.546 161 S HA 0.513 4.983 4.470 0.001 0.000 0.272 161 S C 1.310 176.061 174.600 0.252 0.000 1.140 161 S CA 0.758 59.077 58.200 0.198 0.000 0.920 161 S CB 1.538 64.809 63.200 0.119 0.000 1.083 161 S HN 2.014 nan 8.310 nan 0.000 0.476 162 S N 3.626 119.446 115.700 0.200 0.000 2.493 162 S HA -0.057 4.413 4.470 0.001 0.000 0.243 162 S C 1.893 176.529 174.600 0.059 0.000 0.991 162 S CA 1.097 59.381 58.200 0.141 0.000 0.957 162 S CB -0.662 62.641 63.200 0.170 0.000 0.756 162 S HN 1.165 nan 8.310 nan 0.000 0.521 163 A N 1.354 124.215 122.820 0.069 0.000 1.972 163 A HA 0.011 4.332 4.320 0.001 0.000 0.219 163 A C 1.292 178.873 177.584 -0.006 0.000 1.169 163 A CA 0.925 52.983 52.037 0.035 0.000 0.635 163 A CB -0.360 18.665 19.000 0.041 0.000 0.810 163 A HN 0.785 nan 8.150 nan 0.000 0.446 167 F N 2.074 121.969 119.950 -0.093 0.000 2.513 167 F HA 0.525 5.052 4.527 0.000 0.000 0.358 167 F C -2.482 173.273 175.800 -0.075 0.000 1.118 167 F CA -1.959 55.998 58.000 -0.073 0.000 1.037 167 F CB 0.944 39.911 39.000 -0.055 0.000 1.276 167 F HN -0.320 nan 8.300 nan 0.000 0.446 168 P HA 0.211 nan 4.420 nan 0.000 0.272 168 P C 1.228 178.536 177.300 0.013 0.000 1.223 168 P CA -0.192 62.918 63.100 0.017 0.000 0.784 168 P CB 1.128 32.837 31.700 0.016 0.000 0.923 169 I N 0.723 121.289 120.570 -0.007 0.000 2.091 169 I HA -0.345 3.825 4.170 0.001 0.000 0.240 169 I C 2.102 178.105 176.117 -0.189 0.000 1.046 169 I CA 1.855 63.101 61.300 -0.090 0.000 1.306 169 I CB -0.668 37.261 38.000 -0.117 0.000 1.018 169 I HN 0.373 nan 8.210 nan 0.000 0.404 170 L N 0.419 121.482 121.223 -0.267 0.000 1.989 170 L HA -0.140 4.200 4.340 0.001 0.000 0.211 170 L C -0.256 176.547 176.870 -0.111 0.000 1.071 170 L CA 1.454 56.137 54.840 -0.261 0.000 0.749 170 L CB -2.364 39.528 42.059 -0.279 0.000 0.890 170 L HN 0.267 nan 8.230 nan 0.000 0.431 171 P HA -0.116 nan 4.420 nan 0.000 0.231 171 P C 1.826 179.147 177.300 0.035 0.000 1.168 171 P CA 0.770 63.872 63.100 0.002 0.000 0.779 171 P CB 0.138 31.851 31.700 0.023 0.000 0.844 172 L N 0.521 121.766 121.223 0.037 0.000 1.989 172 L HA -0.144 4.197 4.340 0.001 0.000 0.211 172 L C 2.440 179.317 176.870 0.012 0.000 1.071 172 L CA 1.913 56.779 54.840 0.043 0.000 0.749 172 L CB -1.334 40.759 42.059 0.057 0.000 0.890 172 L HN -0.213 nan 8.230 nan 0.000 0.431 173 I N -0.264 120.283 120.570 -0.037 0.000 2.264 173 I HA -0.300 3.871 4.170 0.001 0.000 0.248 173 I C 2.588 178.680 176.117 -0.041 0.000 1.111 173 I CA 1.110 62.377 61.300 -0.056 0.000 1.382 173 I CB -0.798 37.140 38.000 -0.103 0.000 1.060 173 I HN 0.409 nan 8.210 nan 0.000 0.418 174 A N -0.106 122.698 122.820 -0.026 0.000 1.902 174 A HA -0.203 4.117 4.320 0.001 0.000 0.217 174 A C 1.488 179.077 177.584 0.009 0.000 1.181 174 A CA 1.089 53.118 52.037 -0.013 0.000 0.623 174 A CB -0.778 18.221 19.000 -0.001 0.000 0.818 174 A HN 0.472 nan 8.150 nan 0.000 0.443 178 E N 0.848 120.908 120.200 -0.234 0.000 2.299 178 E HA 0.105 4.456 4.350 0.001 0.000 0.193 178 E C 1.046 177.305 176.600 -0.567 0.000 0.998 178 E CA 1.067 57.267 56.400 -0.332 0.000 0.851 178 E CB -0.112 29.381 29.700 -0.345 0.000 0.795 178 E HN 0.788 nan 8.360 nan 0.000 0.492 179 H N -1.297 117.432 119.070 -0.568 0.000 2.460 179 H HA 0.198 4.754 4.556 0.001 0.000 0.297 179 H C -0.035 174.926 175.328 -0.612 0.000 1.023 179 H CA 0.394 55.978 56.048 -0.773 0.000 1.321 179 H CB 0.445 29.428 29.762 -1.298 0.000 1.455 179 H HN -0.066 nan 8.280 nan 0.000 0.539 180 F N 0.433 120.374 119.950 -0.014 0.000 2.499 180 F HA 0.417 4.944 4.527 0.000 0.000 0.333 180 F C 0.118 175.889 175.800 -0.049 0.000 1.138 180 F CA -1.184 56.795 58.000 -0.034 0.000 0.945 180 F CB 1.608 40.587 39.000 -0.034 0.000 1.181 180 F HN -0.194 nan 8.300 nan 0.000 0.435 181 S N 3.661 119.421 115.700 0.100 0.000 2.558 181 S HA 0.295 4.765 4.470 0.001 0.000 0.288 181 S C -0.182 174.451 174.600 0.055 0.000 1.318 181 S CA -0.260 57.966 58.200 0.043 0.000 1.056 181 S CB 0.309 63.521 63.200 0.021 0.000 0.853 181 S HN 0.415 nan 8.310 nan 0.000 0.505 182 L N 3.191 124.430 121.223 0.027 0.000 2.322 182 L HA 0.490 4.831 4.340 0.001 0.000 0.281 182 L C -0.278 176.595 176.870 0.004 0.000 1.014 182 L CA -0.827 54.023 54.840 0.017 0.000 0.815 182 L CB 1.497 43.559 42.059 0.005 0.000 1.247 182 L HN 0.493 nan 8.230 nan 0.000 0.421 183 Q N 3.281 123.083 119.800 0.002 0.000 2.257 183 Q HA 0.480 4.821 4.340 0.001 0.000 0.262 183 Q C -2.452 173.553 176.000 0.008 0.000 0.997 183 Q CA -1.787 54.019 55.803 0.005 0.000 0.873 183 Q CB 1.293 30.035 28.738 0.006 0.000 1.312 183 Q HN 0.266 nan 8.270 nan 0.000 0.450 184 P HA 0.035 nan 4.420 nan 0.000 0.264 184 P C 0.366 177.708 177.300 0.071 0.000 1.183 184 P CA 1.287 64.421 63.100 0.057 0.000 0.763 184 P CB 0.461 32.205 31.700 0.074 0.000 0.807 185 G N 1.726 110.565 108.800 0.065 0.000 2.195 185 G HA2 -0.189 3.771 3.960 0.001 0.000 0.246 185 G HA3 -0.189 3.771 3.960 0.001 0.000 0.246 185 G C -0.025 174.846 174.900 -0.048 0.000 0.984 185 G CA -0.298 44.818 45.100 0.027 0.000 0.633 185 G HN 0.495 nan 8.290 nan 0.000 0.525 186 D N 0.272 120.643 120.400 -0.049 0.000 2.399 186 D HA 0.494 5.134 4.640 0.001 0.000 0.241 186 D C 0.473 176.716 176.300 -0.095 0.000 1.133 186 D CA 0.227 54.195 54.000 -0.054 0.000 0.890 186 D CB 1.804 42.583 40.800 -0.035 0.000 1.201 186 D HN 0.207 nan 8.370 nan 0.000 0.432 187 V N 2.890 122.769 119.914 -0.059 0.000 2.680 187 V HA 0.365 4.486 4.120 0.001 0.000 0.309 187 V C -0.138 175.955 176.094 -0.003 0.000 1.052 187 V CA -0.873 61.409 62.300 -0.030 0.000 0.908 187 V CB 2.028 33.893 31.823 0.070 0.000 1.001 187 V HN 0.325 nan 8.190 nan 0.000 0.431 188 I N 5.119 125.699 120.570 0.016 0.000 2.378 188 I HA 0.449 4.620 4.170 0.001 0.000 0.291 188 I C -0.322 175.820 176.117 0.041 0.000 0.992 188 I CA -0.499 60.803 61.300 0.004 0.000 1.154 188 I CB 1.541 39.533 38.000 -0.013 0.000 1.315 188 I HN 0.369 nan 8.210 nan 0.000 0.448 189 L N 5.875 127.105 121.223 0.011 0.000 2.264 189 L HA 0.338 4.679 4.340 0.001 0.000 0.289 189 L C 1.192 178.089 176.870 0.044 0.000 1.044 189 L CA -0.310 54.555 54.840 0.042 0.000 0.807 189 L CB 1.496 43.574 42.059 0.031 0.000 1.192 189 L HN 0.685 nan 8.230 nan 0.000 0.425 190 T N -1.459 113.158 114.554 0.106 0.000 3.163 190 T HA 0.422 4.773 4.350 0.001 0.000 0.252 190 T C 0.684 175.533 174.700 0.248 0.000 1.056 190 T CA 0.046 62.230 62.100 0.141 0.000 0.947 190 T CB 0.085 69.044 68.868 0.152 0.000 1.016 190 T HN 0.931 nan 8.240 nan 0.000 0.554 191 G N 0.243 109.193 108.800 0.250 0.000 2.697 191 G HA2 0.080 4.041 3.960 0.001 0.000 0.686 191 G HA3 0.080 4.041 3.960 0.001 0.000 0.686 191 G C -0.550 174.516 174.900 0.277 0.000 1.179 191 G CA -0.533 44.773 45.100 0.343 0.000 0.765 191 G HN 0.505 nan 8.290 nan 0.000 0.649 192 T N 2.850 117.460 114.554 0.093 0.000 2.867 192 T HA 0.772 5.122 4.350 0.001 0.000 0.282 192 T C -1.854 172.581 174.700 -0.440 0.000 1.000 192 T CA -1.179 60.792 62.100 -0.214 0.000 1.042 192 T CB 1.422 70.137 68.868 -0.255 0.000 0.973 192 T HN 0.475 nan 8.240 nan 0.000 0.465 193 P HA 0.405 nan 4.420 nan 0.000 0.289 193 P C -0.903 176.295 177.300 -0.170 0.000 1.299 193 P CA -0.579 62.190 63.100 -0.552 0.000 0.766 193 P CB 0.121 31.463 31.700 -0.597 0.000 1.226 194 A N -0.644 122.186 122.820 0.016 0.000 2.536 194 A HA 0.394 4.714 4.320 0.001 0.000 0.234 194 A C 1.308 178.916 177.584 0.041 0.000 1.076 194 A CA 1.049 53.144 52.037 0.096 0.000 0.769 194 A CB -1.665 17.393 19.000 0.097 0.000 1.020 194 A HN 0.874 nan 8.150 nan 0.000 0.508 195 G N -1.102 107.742 108.800 0.074 0.000 2.192 195 G HA2 0.026 3.987 3.960 0.001 0.000 0.193 195 G HA3 0.026 3.987 3.960 0.001 0.000 0.193 195 G C 0.449 175.399 174.900 0.084 0.000 0.999 195 G CA 0.365 45.511 45.100 0.076 0.000 0.659 195 G HN 2.287 nan 8.290 nan 0.000 0.503 196 V N -0.265 119.645 119.914 -0.007 0.000 2.999 196 V HA 0.786 4.907 4.120 0.001 0.000 0.307 196 V C 0.763 176.623 176.094 -0.390 0.000 1.084 196 V CA 0.917 63.082 62.300 -0.225 0.000 1.155 196 V CB 1.468 33.261 31.823 -0.049 0.000 0.975 196 V HN 1.878 nan 8.190 nan 0.000 0.490 197 G N 3.285 111.506 108.800 -0.965 0.000 2.506 197 G HA2 0.628 4.589 3.960 0.001 0.000 0.292 197 G HA3 0.628 4.589 3.960 0.001 0.000 0.292 197 G C -3.524 170.714 174.900 -1.104 0.000 1.425 197 G CA -0.737 43.850 45.100 -0.854 0.000 0.788 197 G HN 0.714 nan 8.290 nan 0.000 0.490 198 P HA 0.536 nan 4.420 nan 0.000 0.276 198 P C -0.524 176.732 177.300 -0.073 0.000 1.252 198 P CA -0.422 62.495 63.100 -0.304 0.000 0.802 198 P CB 1.228 32.877 31.700 -0.086 0.000 1.035 199 L N 0.748 121.974 121.223 0.005 0.000 2.334 199 L HA 0.497 4.837 4.340 0.001 0.000 0.273 199 L C 0.702 177.584 176.870 0.019 0.000 1.013 199 L CA -0.525 54.337 54.840 0.037 0.000 0.816 199 L CB 1.491 43.576 42.059 0.044 0.000 1.278 199 L HN 0.305 nan 8.230 nan 0.000 0.431 200 E N 0.906 121.115 120.200 0.016 0.000 2.312 200 E HA 0.368 4.718 4.350 0.001 0.000 0.267 200 E C -1.174 175.436 176.600 0.016 0.000 0.894 200 E CA -1.002 55.404 56.400 0.011 0.000 0.773 200 E CB 2.992 32.695 29.700 0.005 0.000 1.241 200 E HN 0.184 nan 8.360 nan 0.000 0.432 201 V N 1.952 121.874 119.914 0.014 0.000 2.584 201 V HA 0.085 4.205 4.120 0.001 0.000 0.303 201 V C 1.340 177.442 176.094 0.014 0.000 1.035 201 V CA 2.108 64.418 62.300 0.017 0.000 1.172 201 V CB 0.219 32.048 31.823 0.009 0.000 0.896 201 V HN 1.115 nan 8.190 nan 0.000 0.486 202 G N 3.911 112.721 108.800 0.018 0.000 2.258 202 G HA2 -0.197 3.764 3.960 0.001 0.000 0.233 202 G HA3 -0.197 3.764 3.960 0.001 0.000 0.233 202 G C -0.009 174.899 174.900 0.014 0.000 1.006 202 G CA 0.010 45.117 45.100 0.012 0.000 0.620 202 G HN 0.680 nan 8.290 nan 0.000 0.511 203 D N 1.629 122.039 120.400 0.017 0.000 2.449 203 D HA 0.467 5.107 4.640 0.001 0.000 0.236 203 D C 0.794 177.111 176.300 0.028 0.000 1.149 203 D CA 1.274 55.280 54.000 0.010 0.000 0.878 203 D CB 1.130 41.930 40.800 0.001 0.000 1.198 203 D HN 0.657 nan 8.370 nan 0.000 0.446 204 S N 0.902 116.608 115.700 0.011 0.000 2.513 204 S HA 0.771 5.242 4.470 0.001 0.000 0.299 204 S C -0.343 174.263 174.600 0.011 0.000 1.087 204 S CA -1.039 57.182 58.200 0.034 0.000 1.012 204 S CB 1.417 64.626 63.200 0.014 0.000 1.044 204 S HN 0.310 nan 8.310 nan 0.000 0.485 205 L N 1.559 122.824 121.223 0.070 0.000 2.370 205 L HA 0.794 5.134 4.340 0.001 0.000 0.266 205 L C -0.309 176.605 176.870 0.073 0.000 1.002 205 L CA -0.658 54.189 54.840 0.011 0.000 0.818 205 L CB 2.281 44.297 42.059 -0.072 0.000 1.325 205 L HN 0.789 nan 8.230 nan 0.000 0.418 206 S N 1.406 117.111 115.700 0.007 0.000 2.672 206 S HA 0.831 5.301 4.470 0.001 0.000 0.291 206 S C -1.038 173.570 174.600 0.014 0.000 1.145 206 S CA -0.366 57.853 58.200 0.032 0.000 1.013 206 S CB 1.490 64.663 63.200 -0.045 0.000 1.017 206 S HN 0.716 nan 8.310 nan 0.000 0.487 207 A N 4.443 127.314 122.820 0.084 0.000 2.342 207 A HA 0.880 5.200 4.320 0.001 0.000 0.323 207 A C -0.902 176.653 177.584 -0.049 0.000 1.125 207 A CA -0.759 51.296 52.037 0.030 0.000 0.785 207 A CB 1.146 20.212 19.000 0.109 0.000 1.221 207 A HN 0.700 nan 8.150 nan 0.000 0.463 208 K N 0.460 120.834 120.400 -0.043 0.000 2.375 208 K HA 0.685 5.006 4.320 0.001 0.000 0.249 208 K C -1.330 175.241 176.600 -0.048 0.000 0.942 208 K CA -0.411 55.848 56.287 -0.047 0.000 0.806 208 K CB 2.470 34.969 32.500 -0.001 0.000 1.227 208 K HN 0.564 nan 8.250 nan 0.000 0.430 209 L N 0.672 121.856 121.223 -0.064 0.000 2.346 209 L HA 0.651 4.991 4.340 0.001 0.000 0.276 209 L C -1.209 175.648 176.870 -0.021 0.000 1.006 209 L CA 0.195 55.007 54.840 -0.046 0.000 0.817 209 L CB 2.060 44.069 42.059 -0.082 0.000 1.272 209 L HN 0.617 nan 8.230 nan 0.000 0.421 210 S N 4.315 120.015 115.700 0.000 0.000 2.599 210 S HA 0.816 5.286 4.470 0.001 0.000 0.294 210 S C -1.533 173.070 174.600 0.004 0.000 1.094 210 S CA -0.557 57.644 58.200 0.003 0.000 0.931 210 S CB 1.889 65.097 63.200 0.012 0.000 1.093 210 S HN 0.646 nan 8.310 nan 0.000 0.488 211 L N 1.843 123.060 121.223 -0.009 0.000 2.406 211 L HA 0.510 4.850 4.340 0.001 0.000 0.272 211 L C -0.348 176.507 176.870 -0.026 0.000 0.980 211 L CA 0.059 54.885 54.840 -0.023 0.000 0.831 211 L CB 0.722 42.753 42.059 -0.045 0.000 1.253 211 L HN 0.871 nan 8.230 nan 0.000 0.406 212 E N 3.812 123.998 120.200 -0.024 0.000 2.199 212 E HA -0.283 4.068 4.350 0.001 0.000 0.208 212 E C 0.740 177.333 176.600 -0.012 0.000 1.310 212 E CA 1.000 57.387 56.400 -0.021 0.000 0.709 212 E CB -1.451 28.230 29.700 -0.033 0.000 1.127 212 E HN 1.093 nan 8.360 nan 0.000 0.354 213 D N -1.544 118.854 120.400 -0.004 0.000 3.006 213 D HA -0.240 4.400 4.640 0.001 0.000 0.208 213 D C -0.038 176.262 176.300 0.000 0.000 1.116 213 D CA 1.447 55.447 54.000 0.001 0.000 0.998 213 D CB -1.293 39.507 40.800 -0.001 0.000 1.124 213 D HN 0.405 nan 8.370 nan 0.000 0.413 214 N N 0.017 118.714 118.700 -0.005 0.000 2.422 214 N HA 0.479 5.219 4.740 0.001 0.000 0.264 214 N C 0.132 175.639 175.510 -0.005 0.000 1.063 214 N CA -0.242 52.804 53.050 -0.006 0.000 0.959 214 N CB 1.859 40.339 38.487 -0.012 0.000 1.087 214 N HN 0.462 nan 8.380 nan 0.000 0.483 215 V N 3.525 123.438 119.914 -0.001 0.000 2.673 215 V HA 0.011 4.132 4.120 0.001 0.000 0.303 215 V C 1.678 177.764 176.094 -0.014 0.000 1.046 215 V CA 0.301 62.598 62.300 -0.005 0.000 1.126 215 V CB 0.439 32.262 31.823 0.001 0.000 0.934 215 V HN 0.563 nan 8.190 nan 0.000 0.487 216 L N 4.550 125.759 121.223 -0.023 0.000 2.445 216 L HA 0.395 4.736 4.340 0.001 0.000 0.207 216 L C 0.092 176.936 176.870 -0.042 0.000 1.053 216 L CA 0.500 55.324 54.840 -0.028 0.000 0.841 216 L CB 0.006 42.048 42.059 -0.027 0.000 1.074 216 L HN 0.390 nan 8.230 nan 0.000 0.479 217 L N -0.298 120.887 121.223 -0.063 0.000 2.388 217 L HA 0.522 4.863 4.340 0.001 0.000 0.264 217 L C -0.910 175.909 176.870 -0.085 0.000 0.998 217 L CA -0.232 54.556 54.840 -0.087 0.000 0.817 217 L CB 2.393 44.363 42.059 -0.148 0.000 1.338 217 L HN -0.189 nan 8.230 nan 0.000 0.414 218 T N 0.776 115.288 114.554 -0.070 0.000 2.841 218 T HA 0.569 4.919 4.350 0.001 0.000 0.285 218 T C -0.978 173.694 174.700 -0.047 0.000 0.991 218 T CA -0.370 61.697 62.100 -0.056 0.000 0.966 218 T CB 1.031 69.883 68.868 -0.027 0.000 0.962 218 T HN 0.558 nan 8.240 nan 0.000 0.438 219 C N 2.949 122.230 119.300 -0.031 0.000 2.535 219 C HA 0.704 5.165 4.460 0.001 0.000 0.319 219 C C -0.565 174.585 174.990 0.266 0.000 1.171 219 C CA -1.214 57.852 59.018 0.080 0.000 1.394 219 C CB 1.166 28.905 27.740 -0.003 0.000 1.990 219 C HN 0.833 nan 8.230 nan 0.000 0.466 220 D N 0.228 120.760 120.400 0.221 0.000 2.269 220 D HA 0.815 5.456 4.640 0.001 0.000 0.244 220 D C 0.107 176.492 176.300 0.141 0.000 0.992 220 D CA 0.300 54.415 54.000 0.192 0.000 0.894 220 D CB 1.885 42.730 40.800 0.076 0.000 1.248 220 D HN 1.020 nan 8.370 nan 0.000 0.468 221 G N -1.008 107.877 108.800 0.140 0.000 2.576 221 G HA2 0.540 4.500 3.960 0.001 0.000 0.290 221 G HA3 0.540 4.500 3.960 0.001 0.000 0.290 221 G C -1.335 173.601 174.900 0.060 0.000 1.442 221 G CA -0.762 44.239 45.100 -0.164 0.000 0.792 221 G HN 0.555 nan 8.290 nan 0.000 0.491 222 V N -1.460 118.425 119.914 -0.049 0.000 2.667 222 V HA 0.839 4.959 4.120 0.001 0.000 0.308 222 V C 0.178 176.336 176.094 0.108 0.000 1.048 222 V CA -1.070 61.265 62.300 0.057 0.000 0.928 222 V CB 1.501 33.328 31.823 0.006 0.000 1.004 222 V HN 0.721 nan 8.190 nan 0.000 0.444 223 V N 5.122 125.133 119.914 0.162 0.000 2.555 223 V HA 0.361 4.482 4.120 0.001 0.000 0.286 223 V C 0.601 176.735 176.094 0.067 0.000 1.044 223 V CA 0.160 62.548 62.300 0.147 0.000 1.026 223 V CB -0.092 31.794 31.823 0.105 0.000 0.981 223 V HN 0.960 nan 8.190 nan 0.000 0.480 224 I N 0.000 120.605 120.570 0.059 0.000 2.984 224 I HA 0.000 4.170 4.170 0.001 0.000 0.288 224 I CA 0.000 61.317 61.300 0.028 0.000 1.566 224 I CB 0.000 38.014 38.000 0.024 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494