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 2pw9_1_B DATA FIRST_RESID 7 DATA SEQUENCE PLSIMQKSVV IRPGGRQEMD EHVAIETPYA IALNDRVIGS SMVLPVDLEE DATA SEQUENCE FGAGFLFGQG YIKKAEEIRE ILVCPQGRIS VYADXXXXXX XXXXXXXXXX DATA SEQUENCE XXXKIPKEML EXXFAPLADY CLPFAEIKSF IREALHSSPL GPQTHCVHGC DATA SEQUENCE GLWNNGRLQV YHEDVGRHNA VDKVLGSILL GRASNNSAVY TTGRLTSDMV DATA SEQUENCE LKCARIGIPI IMSRTSPSSL GLALAKRSGA TLVAYSRPER INVFNAPERI DATA SEQUENCE L 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.316 177.300 0.027 0.000 1.155 7 P CA 0.000 63.116 63.100 0.027 0.000 0.800 7 P CB 0.000 31.717 31.700 0.029 0.000 0.726 8 L N 0.134 121.373 121.223 0.025 0.000 2.664 8 L HA 0.276 4.616 4.340 0.000 0.000 0.233 8 L C 0.780 177.666 176.870 0.027 0.000 1.113 8 L CA 0.385 55.237 54.840 0.020 0.000 0.896 8 L CB 0.266 42.333 42.059 0.013 0.000 1.163 8 L HN 0.529 nan 8.230 nan 0.000 0.497 9 S N 0.470 116.196 115.700 0.043 0.000 2.685 9 S HA 0.805 5.275 4.470 0.000 0.000 0.282 9 S C -0.722 173.920 174.600 0.070 0.000 1.159 9 S CA -0.786 57.452 58.200 0.062 0.000 0.833 9 S CB 2.497 65.752 63.200 0.092 0.000 1.151 9 S HN 0.141 nan 8.310 nan 0.000 0.485 10 I N -1.804 118.802 120.570 0.060 0.000 2.722 10 I HA 0.508 4.679 4.170 0.000 0.000 0.295 10 I C -0.701 175.381 176.117 -0.058 0.000 1.161 10 I CA -1.135 60.177 61.300 0.019 0.000 1.032 10 I CB 2.018 40.020 38.000 0.002 0.000 1.244 10 I HN 0.713 nan 8.210 nan 0.000 0.421 11 M N 4.496 124.012 119.600 -0.140 0.000 2.217 11 M HA 0.292 4.772 4.480 0.000 0.000 0.354 11 M C -0.905 175.293 176.300 -0.169 0.000 1.225 11 M CA 0.453 55.563 55.300 -0.317 0.000 1.137 11 M CB 0.539 32.976 32.600 -0.271 0.000 1.576 11 M HN 0.561 nan 8.290 nan 0.000 0.461 12 Q N 3.798 123.499 119.800 -0.165 0.000 2.315 12 Q HA 0.384 4.724 4.340 0.000 0.000 0.273 12 Q C -1.452 174.504 176.000 -0.073 0.000 1.053 12 Q CA -0.733 55.018 55.803 -0.086 0.000 0.817 12 Q CB 2.269 30.975 28.738 -0.054 0.000 1.326 12 Q HN 0.638 nan 8.270 nan 0.000 0.423 13 K N 0.841 121.212 120.400 -0.048 0.000 2.298 13 K HA 0.429 4.749 4.320 0.000 0.000 0.280 13 K C 0.064 176.650 176.600 -0.022 0.000 1.032 13 K CA 0.053 56.319 56.287 -0.034 0.000 0.958 13 K CB 1.027 33.512 32.500 -0.025 0.000 0.978 13 K HN 0.534 nan 8.250 nan 0.000 0.472 14 S N 1.591 117.281 115.700 -0.016 0.000 2.671 14 S HA 0.592 5.062 4.470 0.000 0.000 0.299 14 S C -1.346 173.251 174.600 -0.004 0.000 1.116 14 S CA -0.785 57.410 58.200 -0.007 0.000 0.912 14 S CB 1.509 64.708 63.200 -0.002 0.000 1.130 14 S HN 0.208 nan 8.310 nan 0.000 0.501 15 V N 2.957 122.870 119.914 -0.001 0.000 2.419 15 V HA 0.402 4.522 4.120 0.000 0.000 0.287 15 V C -0.727 175.367 176.094 0.001 0.000 1.017 15 V CA -0.634 61.666 62.300 -0.000 0.000 0.844 15 V CB 1.506 33.328 31.823 -0.001 0.000 1.011 15 V HN 0.783 nan 8.190 nan 0.000 0.429 16 V N 6.805 126.721 119.914 0.002 0.000 2.461 16 V HA 0.461 4.581 4.120 0.000 0.000 0.275 16 V C 0.031 176.126 176.094 0.002 0.000 1.047 16 V CA -0.122 62.180 62.300 0.003 0.000 0.955 16 V CB 1.227 33.053 31.823 0.005 0.000 0.988 16 V HN 0.638 nan 8.190 nan 0.000 0.471 17 I N 6.449 127.019 120.570 0.001 0.000 2.436 17 I HA 0.636 4.806 4.170 0.000 0.000 0.289 17 I C 0.074 176.191 176.117 0.000 0.000 1.010 17 I CA -0.605 60.695 61.300 0.001 0.000 1.098 17 I CB 1.599 39.599 38.000 0.000 0.000 1.266 17 I HN 0.684 nan 8.210 nan 0.000 0.434 18 R N 5.668 126.169 120.500 0.000 0.000 2.888 18 R HA 0.551 4.891 4.340 0.000 0.000 0.264 18 R C -2.301 173.999 176.300 0.000 0.000 1.045 18 R CA -1.668 54.432 56.100 0.000 0.000 0.962 18 R CB 0.602 30.902 30.300 0.000 0.000 1.210 18 R HN 0.194 nan 8.270 nan 0.000 0.479 19 P HA -0.099 nan 4.420 nan 0.000 0.219 19 P C 1.318 178.618 177.300 0.001 0.000 1.150 19 P CA 1.438 64.538 63.100 0.000 0.000 0.814 19 P CB -0.127 31.573 31.700 0.000 0.000 0.787 20 G N -0.462 108.338 108.800 0.001 0.000 2.450 20 G HA2 0.130 4.091 3.960 0.000 0.000 0.220 20 G HA3 0.130 4.091 3.960 0.000 0.000 0.220 20 G C 0.865 175.765 174.900 0.001 0.000 1.130 20 G CA 1.044 46.144 45.100 0.001 0.000 0.760 20 G HN 0.696 nan 8.290 nan 0.000 0.557 21 G N -1.574 107.227 108.800 0.001 0.000 2.373 21 G HA2 0.358 4.319 3.960 0.000 0.000 0.250 21 G HA3 0.358 4.319 3.960 0.000 0.000 0.250 21 G C -1.008 173.893 174.900 0.001 0.000 1.304 21 G CA -0.153 44.948 45.100 0.001 0.000 0.948 21 G HN 0.472 nan 8.290 nan 0.000 0.474 22 R N -0.288 120.213 120.500 0.001 0.000 2.939 22 R HA 0.804 5.144 4.340 0.000 0.000 0.254 22 R C -1.297 175.004 176.300 0.002 0.000 1.123 22 R CA -0.620 55.481 56.100 0.001 0.000 1.020 22 R CB 1.769 32.069 30.300 0.001 0.000 1.206 22 R HN 0.735 nan 8.270 nan 0.000 0.491 23 Q N 1.863 121.664 119.800 0.002 0.000 2.638 23 Q HA 0.045 4.385 4.340 0.000 0.000 0.227 23 Q C -1.560 174.442 176.000 0.002 0.000 0.842 23 Q CA -0.290 55.514 55.803 0.003 0.000 1.095 23 Q CB 1.280 30.021 28.738 0.004 0.000 1.595 23 Q HN 0.766 nan 8.270 nan 0.000 0.511 24 E N 2.417 122.618 120.200 0.001 0.000 2.438 24 E HA 0.273 4.624 4.350 0.000 0.000 0.261 24 E C -0.424 176.177 176.600 0.002 0.000 1.103 24 E CA 0.545 56.945 56.400 0.000 0.000 0.959 24 E CB 0.809 30.508 29.700 -0.002 0.000 0.958 24 E HN 0.591 nan 8.360 nan 0.000 0.447 25 M N 1.230 120.830 119.600 -0.000 0.000 2.562 25 M HA 0.156 4.636 4.480 0.000 0.000 0.281 25 M C -2.034 174.261 176.300 -0.008 0.000 1.195 25 M CA -0.497 54.804 55.300 0.003 0.000 0.888 25 M CB 2.059 34.666 32.600 0.011 0.000 1.731 25 M HN 0.239 nan 8.290 nan 0.000 0.493 26 D N 2.201 122.595 120.400 -0.010 0.000 2.193 26 D HA 0.488 5.129 4.640 0.000 0.000 0.249 26 D C -0.951 175.325 176.300 -0.040 0.000 1.034 26 D CA -0.224 53.748 54.000 -0.047 0.000 0.902 26 D CB 1.195 41.955 40.800 -0.068 0.000 1.182 26 D HN 0.279 nan 8.370 nan 0.000 0.436 27 E N 0.563 120.703 120.200 -0.101 0.000 2.359 27 E HA 0.362 4.712 4.350 0.000 0.000 0.266 27 E C -0.704 175.759 176.600 -0.229 0.000 0.920 27 E CA -0.779 55.590 56.400 -0.052 0.000 0.788 27 E CB 1.738 31.437 29.700 -0.002 0.000 1.279 27 E HN 0.482 nan 8.360 nan 0.000 0.438 28 H N 0.140 119.219 119.070 0.015 0.000 2.589 28 H HA 0.410 4.966 4.556 0.000 0.000 0.335 28 H C -0.883 174.448 175.328 0.005 0.000 1.019 28 H CA -0.528 55.522 56.048 0.003 0.000 1.213 28 H CB 1.955 31.711 29.762 -0.010 0.000 1.472 28 H HN 0.045 nan 8.280 nan 0.000 0.508 29 V N 2.649 122.608 119.914 0.075 0.000 2.448 29 V HA 0.345 4.465 4.120 0.000 0.000 0.295 29 V C 0.252 176.373 176.094 0.045 0.000 1.025 29 V CA -0.774 61.556 62.300 0.049 0.000 0.859 29 V CB 1.433 33.269 31.823 0.020 0.000 0.988 29 V HN 0.947 nan 8.190 nan 0.000 0.431 30 A N 6.060 128.901 122.820 0.035 0.000 2.540 30 A HA 0.383 4.703 4.320 0.000 0.000 0.239 30 A C -0.046 177.550 177.584 0.019 0.000 1.061 30 A CA 0.142 52.192 52.037 0.023 0.000 0.758 30 A CB -0.119 18.888 19.000 0.011 0.000 0.991 30 A HN 0.782 nan 8.150 nan 0.000 0.502 31 I N 1.791 122.371 120.570 0.017 0.000 2.452 31 I HA 0.095 4.265 4.170 0.000 0.000 0.287 31 I C 0.732 176.855 176.117 0.010 0.000 1.079 31 I CA 0.498 61.808 61.300 0.016 0.000 1.387 31 I CB 0.545 38.558 38.000 0.022 0.000 1.404 31 I HN 0.776 nan 8.210 nan 0.000 0.522 32 E N 5.787 125.995 120.200 0.013 0.000 2.145 32 E HA 0.437 4.787 4.350 0.000 0.000 0.270 32 E C -1.113 175.500 176.600 0.021 0.000 0.906 32 E CA -0.479 55.927 56.400 0.011 0.000 0.761 32 E CB 1.556 31.263 29.700 0.012 0.000 1.116 32 E HN 0.482 nan 8.360 nan 0.000 0.408 33 T N 4.757 119.333 114.554 0.036 0.000 2.956 33 T HA 0.451 4.801 4.350 0.000 0.000 0.312 33 T C -2.846 171.902 174.700 0.081 0.000 1.151 33 T CA -1.802 60.329 62.100 0.052 0.000 1.024 33 T CB 1.681 70.594 68.868 0.075 0.000 1.140 33 T HN 0.344 nan 8.240 nan 0.000 0.473 34 P HA 0.334 nan 4.420 nan 0.000 0.279 34 P C -1.543 175.745 177.300 -0.019 0.000 1.239 34 P CA -0.236 62.878 63.100 0.023 0.000 0.789 34 P CB 0.456 32.143 31.700 -0.021 0.000 0.933 35 Y N 0.633 120.903 120.300 -0.050 0.000 2.425 35 Y HA 0.506 5.056 4.550 0.000 0.000 0.344 35 Y C 0.481 176.346 175.900 -0.060 0.000 0.969 35 Y CA -0.913 57.162 58.100 -0.042 0.000 1.052 35 Y CB 2.137 40.583 38.460 -0.024 0.000 1.215 35 Y HN 0.429 nan 8.280 nan 0.000 0.451 36 A N 3.934 126.759 122.820 0.008 0.000 2.354 36 A HA 0.644 4.964 4.320 0.000 0.000 0.269 36 A C -0.980 176.586 177.584 -0.030 0.000 1.109 36 A CA -0.250 51.770 52.037 -0.029 0.000 0.800 36 A CB -0.051 18.921 19.000 -0.048 0.000 1.045 36 A HN 0.611 nan 8.150 nan 0.000 0.489 37 I N 1.719 122.212 120.570 -0.128 0.000 2.362 37 I HA 0.534 4.704 4.170 0.000 0.000 0.289 37 I C 0.541 176.585 176.117 -0.121 0.000 0.994 37 I CA 0.212 61.418 61.300 -0.157 0.000 1.158 37 I CB 1.669 39.462 38.000 -0.345 0.000 1.315 37 I HN 0.667 nan 8.210 nan 0.000 0.451 38 A N 6.179 128.924 122.820 -0.124 0.000 2.325 38 A HA 0.900 5.220 4.320 0.000 0.000 0.333 38 A C -1.182 176.266 177.584 -0.227 0.000 1.155 38 A CA -0.583 51.360 52.037 -0.158 0.000 0.814 38 A CB 1.291 20.208 19.000 -0.138 0.000 1.206 38 A HN 0.646 nan 8.150 nan 0.000 0.482 39 L N 1.851 122.925 121.223 -0.249 0.000 2.349 39 L HA 0.481 4.821 4.340 0.000 0.000 0.278 39 L C -0.264 176.458 176.870 -0.247 0.000 0.996 39 L CA -0.038 54.635 54.840 -0.278 0.000 0.825 39 L CB 0.764 42.639 42.059 -0.308 0.000 1.243 39 L HN 0.725 nan 8.230 nan 0.000 0.412 40 N N 4.215 122.727 118.700 -0.314 0.000 2.707 40 N HA -0.258 4.482 4.740 0.000 0.000 0.253 40 N C -0.115 175.357 175.510 -0.063 0.000 0.998 40 N CA 1.262 54.237 53.050 -0.125 0.000 0.751 40 N CB -0.820 37.670 38.487 0.006 0.000 0.920 40 N HN 0.869 nan 8.380 nan 0.000 0.539 41 D N -2.837 117.478 120.400 -0.141 0.000 2.911 41 D HA -0.175 4.465 4.640 0.000 0.000 0.199 41 D C -0.227 176.042 176.300 -0.052 0.000 1.041 41 D CA 0.976 54.950 54.000 -0.044 0.000 1.013 41 D CB -0.426 40.413 40.800 0.064 0.000 1.093 41 D HN 0.433 nan 8.370 nan 0.000 0.431 42 R N 0.853 121.304 120.500 -0.081 0.000 2.221 42 R HA 0.434 4.774 4.340 0.000 0.000 0.327 42 R C 0.060 176.300 176.300 -0.100 0.000 1.033 42 R CA -0.590 55.464 56.100 -0.076 0.000 0.887 42 R CB 1.131 31.387 30.300 -0.074 0.000 1.057 42 R HN -0.083 nan 8.270 nan 0.000 0.455 43 V N 5.537 125.409 119.914 -0.070 0.000 2.458 43 V HA -0.068 4.052 4.120 0.000 0.000 0.287 43 V C 1.745 177.803 176.094 -0.060 0.000 1.009 43 V CA 0.390 62.651 62.300 -0.065 0.000 1.091 43 V CB 0.213 32.011 31.823 -0.042 0.000 0.960 43 V HN 0.604 nan 8.190 nan 0.000 0.476 44 I N 3.463 123.990 120.570 -0.072 0.000 3.035 44 I HA 0.322 4.493 4.170 0.000 0.000 0.271 44 I C 1.128 177.298 176.117 0.088 0.000 1.190 44 I CA 1.140 62.412 61.300 -0.047 0.000 1.472 44 I CB -0.426 37.470 38.000 -0.174 0.000 1.116 44 I HN 0.803 nan 8.210 nan 0.000 0.443 45 G N -0.795 108.047 108.800 0.070 0.000 2.322 45 G HA2 0.367 4.327 3.960 0.000 0.000 0.295 45 G HA3 0.367 4.327 3.960 0.000 0.000 0.295 45 G C -1.504 173.374 174.900 -0.036 0.000 1.369 45 G CA -0.309 44.855 45.100 0.107 0.000 0.821 45 G HN -0.064 nan 8.290 nan 0.000 0.536 46 S N -1.383 114.304 115.700 -0.022 0.000 2.564 46 S HA 0.878 5.348 4.470 0.000 0.000 0.274 46 S C -0.869 173.723 174.600 -0.014 0.000 1.124 46 S CA -0.014 58.158 58.200 -0.047 0.000 0.869 46 S CB 1.883 65.081 63.200 -0.003 0.000 1.105 46 S HN 1.385 nan 8.310 nan 0.000 0.472 47 S N 2.330 118.036 115.700 0.011 0.000 2.556 47 S HA 0.599 5.069 4.470 0.000 0.000 0.271 47 S C -1.476 173.153 174.600 0.047 0.000 1.135 47 S CA -0.659 57.584 58.200 0.072 0.000 0.858 47 S CB 0.966 64.271 63.200 0.175 0.000 1.114 47 S HN 0.653 nan 8.310 nan 0.000 0.468 48 M N 4.143 123.762 119.600 0.032 0.000 2.105 48 M HA 0.366 4.846 4.480 0.000 0.000 0.350 48 M C -0.126 176.135 176.300 -0.065 0.000 1.308 48 M CA -0.372 54.933 55.300 0.008 0.000 1.108 48 M CB 0.174 32.785 32.600 0.020 0.000 1.622 48 M HN 0.559 nan 8.290 nan 0.000 0.468 49 V N 2.622 122.475 119.914 -0.102 0.000 3.126 49 V HA 0.714 4.834 4.120 0.000 0.000 0.314 49 V C -0.931 175.075 176.094 -0.147 0.000 1.138 49 V CA -1.300 60.852 62.300 -0.247 0.000 1.034 49 V CB 2.276 33.781 31.823 -0.530 0.000 1.075 49 V HN 0.699 nan 8.190 nan 0.000 0.442 50 L N 3.781 124.897 121.223 -0.179 0.000 2.265 50 L HA 0.631 4.971 4.340 0.000 0.000 0.288 50 L C -2.230 174.543 176.870 -0.162 0.000 1.058 50 L CA -1.657 53.115 54.840 -0.114 0.000 0.809 50 L CB 1.331 43.341 42.059 -0.082 0.000 1.179 50 L HN 0.635 nan 8.230 nan 0.000 0.429 51 P HA 0.099 nan 4.420 nan 0.000 0.225 51 P C -0.893 176.338 177.300 -0.116 0.000 1.813 51 P CA 0.230 63.242 63.100 -0.146 0.000 1.013 51 P CB 0.348 32.057 31.700 0.016 0.000 1.961 52 V N 1.196 121.031 119.914 -0.131 0.000 2.888 52 V HA 0.369 4.489 4.120 0.000 0.000 0.309 52 V C -0.824 175.232 176.094 -0.063 0.000 1.114 52 V CA -0.457 61.807 62.300 -0.060 0.000 0.940 52 V CB 1.859 33.673 31.823 -0.014 0.000 1.021 52 V HN 0.217 nan 8.190 nan 0.000 0.426 53 D N 3.705 124.098 120.400 -0.012 0.000 2.716 53 D HA -0.175 4.465 4.640 0.000 0.000 0.239 53 D C 0.858 177.137 176.300 -0.035 0.000 1.125 53 D CA 1.295 55.302 54.000 0.012 0.000 0.681 53 D CB -0.815 40.041 40.800 0.093 0.000 1.070 53 D HN 0.521 nan 8.370 nan 0.000 0.432 54 L N -0.336 120.852 121.223 -0.058 0.000 2.270 54 L HA -0.025 4.316 4.340 0.000 0.000 0.210 54 L C 2.506 179.386 176.870 0.017 0.000 1.104 54 L CA 0.567 55.370 54.840 -0.063 0.000 0.804 54 L CB -0.096 41.815 42.059 -0.246 0.000 0.937 54 L HN 0.110 nan 8.230 nan 0.000 0.450 55 E N 0.585 120.790 120.200 0.010 0.000 2.038 55 E HA -0.261 4.090 4.350 0.000 0.000 0.195 55 E C 1.994 178.600 176.600 0.010 0.000 1.000 55 E CA 1.629 58.039 56.400 0.018 0.000 0.803 55 E CB 0.136 29.849 29.700 0.023 0.000 0.750 55 E HN 0.425 nan 8.360 nan 0.000 0.448 56 E N 0.196 120.393 120.200 -0.005 0.000 2.058 56 E HA -0.204 4.146 4.350 0.000 0.000 0.194 56 E C 1.684 178.274 176.600 -0.017 0.000 0.997 56 E CA 1.144 57.514 56.400 -0.049 0.000 0.801 56 E CB -0.356 29.239 29.700 -0.175 0.000 0.746 56 E HN 0.221 nan 8.360 nan 0.000 0.450 57 F N 0.860 120.733 119.950 -0.129 0.000 2.095 57 F HA -0.127 4.400 4.527 0.000 0.000 0.298 57 F C 2.151 177.958 175.800 0.011 0.000 1.104 57 F CA 1.901 59.856 58.000 -0.076 0.000 1.232 57 F CB -0.814 38.111 39.000 -0.124 0.000 0.987 57 F HN 0.053 nan 8.300 nan 0.000 0.475 58 G N -0.446 108.272 108.800 -0.138 0.000 2.446 58 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 58 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 58 G C 1.833 176.670 174.900 -0.104 0.000 1.168 58 G CA 1.002 45.995 45.100 -0.178 0.000 0.771 58 G HN 0.632 nan 8.290 nan 0.000 0.551 59 A N 0.761 123.549 122.820 -0.053 0.000 1.873 59 A HA 0.203 4.523 4.320 0.000 0.000 0.215 59 A C 2.718 180.312 177.584 0.017 0.000 1.186 59 A CA 2.066 54.099 52.037 -0.006 0.000 0.616 59 A CB -1.060 17.938 19.000 -0.005 0.000 0.823 59 A HN 0.532 nan 8.150 nan 0.000 0.442 60 G N -1.474 107.310 108.800 -0.026 0.000 2.408 60 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 60 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 60 G C 1.449 176.363 174.900 0.022 0.000 1.150 60 G CA 1.024 46.130 45.100 0.010 0.000 0.776 60 G HN 0.458 nan 8.290 nan 0.000 0.542 61 F N 1.255 121.007 119.950 -0.329 0.000 2.091 61 F HA -0.072 4.455 4.527 0.000 0.000 0.299 61 F C 2.419 178.153 175.800 -0.110 0.000 1.103 61 F CA 1.442 59.228 58.000 -0.356 0.000 1.228 61 F CB -0.130 38.416 39.000 -0.757 0.000 0.984 61 F HN 0.050 nan 8.300 nan 0.000 0.477 62 L N -1.293 119.969 121.223 0.065 0.000 2.093 62 L HA -0.177 4.163 4.340 0.000 0.000 0.208 62 L C 2.366 179.284 176.870 0.080 0.000 1.085 62 L CA 1.127 56.024 54.840 0.094 0.000 0.755 62 L CB -0.846 41.287 42.059 0.123 0.000 0.904 62 L HN 0.215 nan 8.230 nan 0.000 0.435 63 F N 1.076 120.998 119.950 -0.047 0.000 2.102 63 F HA -0.153 4.374 4.527 0.000 0.000 0.298 63 F C 2.270 178.007 175.800 -0.105 0.000 1.105 63 F CA 1.707 59.674 58.000 -0.055 0.000 1.239 63 F CB -0.503 38.475 39.000 -0.036 0.000 0.991 63 F HN -0.012 nan 8.300 nan 0.000 0.474 64 G N -0.742 108.064 108.800 0.011 0.000 2.432 64 G HA2 -0.208 3.753 3.960 0.000 0.000 0.219 64 G HA3 -0.208 3.753 3.960 0.000 0.000 0.219 64 G C 1.380 176.112 174.900 -0.280 0.000 1.135 64 G CA 0.540 45.577 45.100 -0.104 0.000 0.767 64 G HN 0.336 nan 8.290 nan 0.000 0.550 65 Q N -0.363 119.224 119.800 -0.354 0.000 2.432 65 Q HA 0.153 4.493 4.340 0.000 0.000 0.205 65 Q C 1.954 177.706 176.000 -0.413 0.000 0.945 65 Q CA 0.785 56.368 55.803 -0.367 0.000 0.924 65 Q CB 0.286 28.830 28.738 -0.323 0.000 1.016 65 Q HN 0.583 nan 8.270 nan 0.000 0.503 66 G N -0.356 108.200 108.800 -0.407 0.000 2.176 66 G HA2 -0.322 3.638 3.960 0.000 0.000 0.232 66 G HA3 -0.322 3.638 3.960 0.000 0.000 0.232 66 G C 0.616 175.263 174.900 -0.422 0.000 0.986 66 G CA 0.330 45.159 45.100 -0.452 0.000 0.643 66 G HN 0.353 nan 8.290 nan 0.000 0.522 67 Y N 0.254 120.456 120.300 -0.164 0.000 2.220 67 Y HA 0.373 4.923 4.550 0.000 0.000 0.291 67 Y C 1.981 177.844 175.900 -0.063 0.000 1.129 67 Y CA 1.105 59.148 58.100 -0.095 0.000 1.161 67 Y CB 0.150 38.571 38.460 -0.065 0.000 0.997 67 Y HN 0.322 nan 8.280 nan 0.000 0.522 68 I N 0.423 121.055 120.570 0.104 0.000 2.412 68 I HA 0.152 4.322 4.170 0.000 0.000 0.296 68 I C 0.649 176.822 176.117 0.094 0.000 0.987 68 I CA -0.375 60.995 61.300 0.116 0.000 1.180 68 I CB 1.991 40.095 38.000 0.172 0.000 1.340 68 I HN 0.025 nan 8.210 nan 0.000 0.455 69 K N 3.864 124.331 120.400 0.112 0.000 2.436 69 K HA 0.292 4.612 4.320 0.000 0.000 0.198 69 K C -0.092 176.648 176.600 0.235 0.000 1.174 69 K CA 0.251 56.611 56.287 0.122 0.000 0.951 69 K CB 0.863 33.379 32.500 0.027 0.000 1.040 69 K HN 0.475 nan 8.250 nan 0.000 0.536 70 K N -0.232 120.267 120.400 0.165 0.000 2.426 70 K HA 0.399 4.719 4.320 0.000 0.000 0.251 70 K C 0.136 176.787 176.600 0.086 0.000 0.941 70 K CA -0.272 56.083 56.287 0.113 0.000 0.808 70 K CB 2.006 34.550 32.500 0.073 0.000 1.265 70 K HN -0.129 nan 8.250 nan 0.000 0.432 71 A N 1.684 124.532 122.820 0.047 0.000 2.024 71 A HA -0.182 4.138 4.320 0.000 0.000 0.220 71 A C 1.423 179.027 177.584 0.033 0.000 1.164 71 A CA 1.688 53.741 52.037 0.026 0.000 0.643 71 A CB -0.373 18.628 19.000 0.002 0.000 0.806 71 A HN 0.778 nan 8.150 nan 0.000 0.451 72 E N 0.333 120.554 120.200 0.036 0.000 2.204 72 E HA -0.121 4.229 4.350 0.000 0.000 0.194 72 E C 1.669 178.293 176.600 0.040 0.000 0.989 72 E CA 1.219 57.639 56.400 0.033 0.000 0.824 72 E CB -0.295 29.423 29.700 0.030 0.000 0.756 72 E HN 0.773 nan 8.360 nan 0.000 0.477 73 E N 0.066 120.295 120.200 0.049 0.000 2.347 73 E HA -0.027 4.323 4.350 0.000 0.000 0.196 73 E C 0.130 176.764 176.600 0.057 0.000 1.008 73 E CA 0.186 56.617 56.400 0.053 0.000 0.852 73 E CB 0.071 29.808 29.700 0.061 0.000 0.783 73 E HN 0.285 nan 8.360 nan 0.000 0.505 74 I N 1.086 121.689 120.570 0.055 0.000 2.395 74 I HA 0.096 4.266 4.170 0.000 0.000 0.289 74 I C 1.302 177.455 176.117 0.061 0.000 1.023 74 I CA 0.067 61.402 61.300 0.059 0.000 1.350 74 I CB 1.076 39.106 38.000 0.050 0.000 1.409 74 I HN -0.014 nan 8.210 nan 0.000 0.507 75 R N 3.828 124.379 120.500 0.084 0.000 2.144 75 R HA 0.189 4.529 4.340 0.000 0.000 0.195 75 R C -0.362 175.989 176.300 0.085 0.000 1.077 75 R CA 0.242 56.389 56.100 0.079 0.000 1.120 75 R CB 0.578 30.929 30.300 0.085 0.000 1.060 75 R HN 0.773 nan 8.270 nan 0.000 0.520 76 E N 0.340 120.626 120.200 0.144 0.000 2.388 76 E HA 0.419 4.769 4.350 0.000 0.000 0.280 76 E C -1.301 175.432 176.600 0.222 0.000 1.019 76 E CA -0.671 55.818 56.400 0.148 0.000 0.806 76 E CB 1.678 31.438 29.700 0.101 0.000 1.246 76 E HN -0.053 nan 8.360 nan 0.000 0.443 77 I N 2.030 122.691 120.570 0.152 0.000 2.498 77 I HA 0.377 4.548 4.170 0.000 0.000 0.290 77 I C -0.810 175.383 176.117 0.126 0.000 1.032 77 I CA -1.004 60.369 61.300 0.123 0.000 1.073 77 I CB 1.577 39.611 38.000 0.057 0.000 1.251 77 I HN 0.384 nan 8.210 nan 0.000 0.426 78 L N 6.441 127.750 121.223 0.143 0.000 2.333 78 L HA 0.604 4.944 4.340 0.000 0.000 0.280 78 L C -0.747 176.181 176.870 0.098 0.000 1.004 78 L CA -0.968 53.948 54.840 0.126 0.000 0.820 78 L CB 2.114 44.276 42.059 0.171 0.000 1.247 78 L HN 0.263 nan 8.230 nan 0.000 0.416 79 V N 2.205 122.172 119.914 0.089 0.000 2.384 79 V HA 0.233 4.353 4.120 0.000 0.000 0.287 79 V C -0.144 176.020 176.094 0.116 0.000 1.020 79 V CA -0.586 61.777 62.300 0.105 0.000 0.850 79 V CB 1.945 33.816 31.823 0.080 0.000 0.987 79 V HN 0.909 nan 8.190 nan 0.000 0.436 80 C N 8.081 127.465 119.300 0.141 0.000 2.251 80 C HA 0.524 4.985 4.460 0.000 0.000 0.323 80 C C -1.037 174.039 174.990 0.143 0.000 1.241 80 C CA -1.717 57.364 59.018 0.105 0.000 1.601 80 C CB 0.941 28.714 27.740 0.055 0.000 2.251 80 C HN 0.811 nan 8.230 nan 0.000 0.488 81 P HA -0.061 nan 4.420 nan 0.000 0.231 81 P C 0.643 177.962 177.300 0.032 0.000 1.158 81 P CA 1.144 64.337 63.100 0.156 0.000 0.763 81 P CB 0.040 31.800 31.700 0.101 0.000 0.805 82 Q N -1.403 118.368 119.800 -0.049 0.000 2.320 82 Q HA 0.396 4.736 4.340 0.000 0.000 0.201 82 Q C 1.122 176.949 176.000 -0.288 0.000 0.910 82 Q CA 0.541 56.267 55.803 -0.129 0.000 0.946 82 Q CB -0.240 28.453 28.738 -0.075 0.000 1.062 82 Q HN 0.166 nan 8.270 nan 0.000 0.503 83 G N 0.286 108.785 108.800 -0.500 0.000 2.157 83 G HA2 -0.165 3.795 3.960 0.000 0.000 0.114 83 G HA3 -0.165 3.795 3.960 0.000 0.000 0.114 83 G C -0.408 174.172 174.900 -0.532 0.000 1.041 83 G CA -0.622 43.875 45.100 -1.005 0.000 0.714 83 G HN 0.144 nan 8.290 nan 0.000 0.492 84 R N -0.005 120.414 120.500 -0.135 0.000 2.574 84 R HA 0.738 5.078 4.340 0.000 0.000 0.288 84 R C -1.183 175.231 176.300 0.190 0.000 1.004 84 R CA -0.932 55.203 56.100 0.058 0.000 0.895 84 R CB 1.146 31.443 30.300 -0.005 0.000 1.191 84 R HN 0.124 nan 8.270 nan 0.000 0.444 85 I N 2.557 123.230 120.570 0.171 0.000 2.389 85 I HA 0.263 4.434 4.170 0.000 0.000 0.288 85 I C -0.467 175.651 176.117 0.003 0.000 0.999 85 I CA -0.457 60.905 61.300 0.104 0.000 1.129 85 I CB 2.251 40.302 38.000 0.086 0.000 1.288 85 I HN 0.478 nan 8.210 nan 0.000 0.444 86 S N 5.439 121.130 115.700 -0.016 0.000 2.498 86 S HA 0.510 4.980 4.470 0.000 0.000 0.324 86 S C -0.265 174.183 174.600 -0.253 0.000 1.071 86 S CA -0.608 57.505 58.200 -0.144 0.000 1.113 86 S CB 1.389 64.547 63.200 -0.071 0.000 0.976 86 S HN 0.269 nan 8.310 nan 0.000 0.462 87 V N 4.278 123.972 119.914 -0.367 0.000 2.427 87 V HA 0.422 4.542 4.120 0.000 0.000 0.286 87 V C -1.201 174.560 176.094 -0.554 0.000 1.034 87 V CA -0.656 61.468 62.300 -0.292 0.000 0.893 87 V CB 0.814 32.550 31.823 -0.145 0.000 0.982 87 V HN 0.781 nan 8.190 nan 0.000 0.452 88 Y N 2.919 123.221 120.300 0.002 0.000 2.334 88 Y HA 0.772 5.322 4.550 0.000 0.000 0.336 88 Y C 0.327 176.233 175.900 0.009 0.000 0.960 88 Y CA -0.386 57.716 58.100 0.003 0.000 1.164 88 Y CB 1.879 40.341 38.460 0.004 0.000 1.155 88 Y HN 0.788 nan 8.280 nan 0.000 0.478 89 A N 2.629 125.513 122.820 0.106 0.000 2.589 89 A HA 0.697 5.017 4.320 0.000 0.000 0.296 89 A C -1.509 176.115 177.584 0.068 0.000 1.062 89 A CA -0.974 51.109 52.037 0.077 0.000 0.686 89 A CB 1.315 20.345 19.000 0.050 0.000 1.282 89 A HN 0.700 nan 8.150 nan 0.000 0.404 111 I N 4.460 124.969 120.570 -0.103 0.000 2.436 111 I HA 0.428 4.598 4.170 0.000 0.000 0.289 111 I C -1.960 174.090 176.117 -0.111 0.000 1.010 111 I CA -2.198 59.037 61.300 -0.109 0.000 1.098 111 I CB 1.516 39.466 38.000 -0.083 0.000 1.266 111 I HN 0.365 nan 8.210 nan 0.000 0.434 112 P HA 0.249 nan 4.420 nan 0.000 0.274 112 P C 0.093 177.317 177.300 -0.126 0.000 1.237 112 P CA -0.569 62.440 63.100 -0.151 0.000 0.793 112 P CB 1.278 32.853 31.700 -0.208 0.000 0.977 113 K N 0.578 120.907 120.400 -0.118 0.000 2.323 113 K HA -0.059 4.261 4.320 0.000 0.000 0.197 113 K C 1.678 178.209 176.600 -0.114 0.000 1.043 113 K CA 0.247 56.475 56.287 -0.099 0.000 0.997 113 K CB 0.182 32.634 32.500 -0.080 0.000 0.807 113 K HN 0.513 nan 8.250 nan 0.000 0.497 114 E N 0.828 120.945 120.200 -0.138 0.000 2.152 114 E HA -0.172 4.178 4.350 0.000 0.000 0.192 114 E C 1.639 178.129 176.600 -0.183 0.000 0.983 114 E CA 0.948 57.257 56.400 -0.152 0.000 0.818 114 E CB 0.006 29.610 29.700 -0.160 0.000 0.758 114 E HN 0.254 nan 8.360 nan 0.000 0.467 115 M N 0.194 119.679 119.600 -0.192 0.000 2.132 115 M HA -0.096 4.384 4.480 0.000 0.000 0.263 115 M C 2.494 178.674 176.300 -0.200 0.000 1.065 115 M CA 0.947 56.120 55.300 -0.211 0.000 1.122 115 M CB -0.505 31.983 32.600 -0.188 0.000 1.365 115 M HN 0.179 nan 8.290 nan 0.000 0.411 116 L N -0.331 120.811 121.223 -0.136 0.000 2.109 116 L HA -0.075 4.265 4.340 0.000 0.000 0.207 116 L C 0.517 177.326 176.870 -0.101 0.000 1.086 116 L CA 1.424 56.212 54.840 -0.087 0.000 0.760 116 L CB 0.101 42.130 42.059 -0.050 0.000 0.910 116 L HN 0.176 nan 8.230 nan 0.000 0.437 121 A N 3.317 126.273 122.820 0.227 0.000 2.287 121 A HA 0.850 5.170 4.320 0.000 0.000 0.273 121 A C -2.434 175.237 177.584 0.146 0.000 1.091 121 A CA -1.468 50.655 52.037 0.143 0.000 0.817 121 A CB -0.064 19.001 19.000 0.109 0.000 1.069 121 A HN 0.441 nan 8.150 nan 0.000 0.492 122 P HA 0.224 nan 4.420 nan 0.000 0.267 122 P C -0.806 176.542 177.300 0.079 0.000 1.201 122 P CA 0.269 63.417 63.100 0.079 0.000 0.775 122 P CB 0.257 31.993 31.700 0.060 0.000 0.854 123 L N 1.108 122.368 121.223 0.062 0.000 2.375 123 L HA 0.576 4.917 4.340 0.000 0.000 0.268 123 L C 0.880 177.785 176.870 0.059 0.000 1.058 123 L CA -1.230 53.645 54.840 0.058 0.000 0.803 123 L CB 0.841 42.923 42.059 0.039 0.000 1.212 123 L HN 0.393 nan 8.230 nan 0.000 0.451 124 A N 0.525 123.385 122.820 0.066 0.000 2.429 124 A HA 0.144 4.464 4.320 0.000 0.000 0.242 124 A C 0.070 177.707 177.584 0.089 0.000 1.088 124 A CA -0.100 51.980 52.037 0.073 0.000 0.784 124 A CB -0.045 19.000 19.000 0.074 0.000 1.038 124 A HN 0.871 nan 8.150 nan 0.000 0.501 125 D N -1.219 119.236 120.400 0.091 0.000 2.427 125 D HA 0.140 4.780 4.640 0.000 0.000 0.224 125 D C -0.104 176.260 176.300 0.106 0.000 1.157 125 D CA -0.361 53.689 54.000 0.084 0.000 0.828 125 D CB -0.421 40.409 40.800 0.049 0.000 0.974 125 D HN 0.440 nan 8.370 nan 0.000 0.498 126 Y N 0.832 121.148 120.300 0.026 0.000 2.903 126 Y HA 0.058 4.608 4.550 0.000 0.000 0.338 126 Y C -0.263 175.665 175.900 0.046 0.000 1.265 126 Y CA -0.416 57.704 58.100 0.033 0.000 1.532 126 Y CB 0.365 38.847 38.460 0.035 0.000 1.293 126 Y HN 0.162 nan 8.280 nan 0.000 0.609 127 C N 7.015 125.922 119.300 -0.654 0.000 2.626 127 C HA 0.458 4.918 4.460 0.000 0.000 0.310 127 C C -0.803 173.739 174.990 -0.746 0.000 1.191 127 C CA -1.312 57.425 59.018 -0.469 0.000 1.517 127 C CB 0.956 28.558 27.740 -0.229 0.000 2.102 127 C HN 0.792 nan 8.230 nan 0.000 0.479 128 L N 5.104 126.155 121.223 -0.287 0.000 2.257 128 L HA 0.522 4.862 4.340 0.000 0.000 0.290 128 L C -2.530 174.340 176.870 0.001 0.000 1.044 128 L CA -1.870 52.927 54.840 -0.071 0.000 0.810 128 L CB 0.696 42.858 42.059 0.171 0.000 1.193 128 L HN 0.422 nan 8.230 nan 0.000 0.425 129 P HA 0.021 nan 4.420 nan 0.000 0.267 129 P C 0.333 177.688 177.300 0.090 0.000 1.209 129 P CA 0.172 63.317 63.100 0.076 0.000 0.763 129 P CB 0.267 32.021 31.700 0.090 0.000 0.816 130 F N 4.789 124.742 119.950 0.005 0.000 2.120 130 F HA -0.304 4.223 4.527 0.000 0.000 0.300 130 F C 2.077 177.870 175.800 -0.012 0.000 1.095 130 F CA 2.195 60.194 58.000 -0.003 0.000 1.249 130 F CB -0.387 38.610 39.000 -0.005 0.000 0.995 130 F HN 0.354 nan 8.300 nan 0.000 0.480 131 A N -0.236 122.671 122.820 0.145 0.000 2.070 131 A HA -0.178 4.142 4.320 0.000 0.000 0.220 131 A C 1.981 179.531 177.584 -0.057 0.000 1.159 131 A CA 1.681 53.758 52.037 0.067 0.000 0.656 131 A CB -0.744 18.322 19.000 0.109 0.000 0.800 131 A HN 0.605 nan 8.150 nan 0.000 0.453 132 E N -0.459 119.705 120.200 -0.060 0.000 2.427 132 E HA 0.003 4.353 4.350 0.000 0.000 0.196 132 E C 1.493 177.858 176.600 -0.391 0.000 1.028 132 E CA 0.234 56.574 56.400 -0.101 0.000 0.864 132 E CB -0.188 29.589 29.700 0.129 0.000 0.813 132 E HN 0.709 nan 8.360 nan 0.000 0.514 133 I N 2.526 122.848 120.570 -0.414 0.000 2.163 133 I HA -0.363 3.807 4.170 0.000 0.000 0.243 133 I C 2.583 178.427 176.117 -0.456 0.000 1.085 133 I CA 1.551 62.566 61.300 -0.475 0.000 1.347 133 I CB -0.326 37.312 38.000 -0.603 0.000 1.044 133 I HN 0.115 nan 8.210 nan 0.000 0.408 134 K N 0.545 120.722 120.400 -0.373 0.000 2.103 134 K HA -0.134 4.186 4.320 0.000 0.000 0.207 134 K C 2.045 178.469 176.600 -0.294 0.000 1.048 134 K CA 1.941 58.054 56.287 -0.289 0.000 0.930 134 K CB -0.585 31.806 32.500 -0.181 0.000 0.716 134 K HN 0.175 nan 8.250 nan 0.000 0.444 135 S N 0.909 116.439 115.700 -0.285 0.000 2.368 135 S HA -0.100 4.370 4.470 0.000 0.000 0.224 135 S C 1.569 175.940 174.600 -0.383 0.000 1.029 135 S CA 0.928 58.996 58.200 -0.220 0.000 0.988 135 S CB -0.441 62.748 63.200 -0.018 0.000 0.838 135 S HN 0.327 nan 8.310 nan 0.000 0.462 136 F N 2.681 121.988 119.950 -1.071 0.000 2.075 136 F HA -0.053 4.474 4.527 0.000 0.000 0.297 136 F C 1.890 177.278 175.800 -0.687 0.000 1.113 136 F CA 0.779 58.076 58.000 -1.173 0.000 1.218 136 F CB -1.026 37.112 39.000 -1.436 0.000 0.984 136 F HN 0.117 nan 8.300 nan 0.000 0.472 137 I N -0.058 120.073 120.570 -0.732 0.000 2.142 137 I HA -0.335 3.835 4.170 0.000 0.000 0.240 137 I C 2.536 178.316 176.117 -0.560 0.000 1.078 137 I CA 1.373 62.155 61.300 -0.863 0.000 1.343 137 I CB -0.492 37.068 38.000 -0.733 0.000 1.046 137 I HN 0.011 nan 8.210 nan 0.000 0.405 138 R N 0.997 121.215 120.500 -0.470 0.000 2.094 138 R HA -0.194 4.146 4.340 0.000 0.000 0.239 138 R C 2.214 178.181 176.300 -0.554 0.000 1.137 138 R CA 1.686 57.435 56.100 -0.586 0.000 0.943 138 R CB -0.519 29.524 30.300 -0.428 0.000 0.850 138 R HN 0.411 nan 8.270 nan 0.000 0.433 139 E N -0.233 119.806 120.200 -0.267 0.000 2.058 139 E HA -0.226 4.124 4.350 0.000 0.000 0.194 139 E C 2.047 178.533 176.600 -0.191 0.000 0.997 139 E CA 1.288 57.621 56.400 -0.112 0.000 0.801 139 E CB -0.219 29.545 29.700 0.108 0.000 0.746 139 E HN 0.422 nan 8.360 nan 0.000 0.450 140 A N 1.572 124.251 122.820 -0.235 0.000 1.851 140 A HA -0.180 4.140 4.320 0.000 0.000 0.216 140 A C 2.245 179.527 177.584 -0.503 0.000 1.195 140 A CA 1.244 53.023 52.037 -0.431 0.000 0.622 140 A CB -0.807 18.074 19.000 -0.198 0.000 0.831 140 A HN 0.146 nan 8.150 nan 0.000 0.444 141 L N -1.268 119.781 121.223 -0.290 0.000 2.191 141 L HA -0.143 4.197 4.340 0.000 0.000 0.212 141 L C 1.906 178.791 176.870 0.024 0.000 1.103 141 L CA 0.965 55.734 54.840 -0.118 0.000 0.769 141 L CB -0.649 41.356 42.059 -0.091 0.000 0.908 141 L HN 0.461 nan 8.230 nan 0.000 0.438 142 H N -2.087 116.890 119.070 -0.155 0.000 2.539 142 H HA 0.091 4.648 4.556 0.000 0.000 0.269 142 H C 2.279 177.530 175.328 -0.128 0.000 0.980 142 H CA 0.146 56.127 56.048 -0.112 0.000 1.152 142 H CB 0.358 30.074 29.762 -0.078 0.000 1.407 142 H HN 0.095 nan 8.280 nan 0.000 0.564 143 S N -0.392 115.237 115.700 -0.118 0.000 2.406 143 S HA -0.011 4.460 4.470 0.000 0.000 0.228 143 S C 1.051 175.630 174.600 -0.035 0.000 1.020 143 S CA 0.649 58.758 58.200 -0.151 0.000 0.965 143 S CB 0.120 63.049 63.200 -0.452 0.000 0.798 143 S HN 0.352 nan 8.310 nan 0.000 0.488 144 S N -0.034 115.664 115.700 -0.003 0.000 2.541 144 S HA 0.616 5.086 4.470 0.000 0.000 0.280 144 S C -2.476 172.141 174.600 0.028 0.000 1.112 144 S CA -1.192 57.045 58.200 0.062 0.000 0.925 144 S CB 2.006 65.313 63.200 0.179 0.000 1.067 144 S HN 0.185 nan 8.310 nan 0.000 0.479 145 P HA 0.187 nan 4.420 nan 0.000 0.255 145 P C 1.487 178.756 177.300 -0.052 0.000 1.248 145 P CA -0.040 63.039 63.100 -0.035 0.000 0.807 145 P CB 0.140 31.807 31.700 -0.056 0.000 1.150 146 L N -0.126 121.084 121.223 -0.021 0.000 2.042 146 L HA -0.121 4.219 4.340 0.000 0.000 0.210 146 L C 2.521 179.345 176.870 -0.076 0.000 1.076 146 L CA 2.163 56.981 54.840 -0.037 0.000 0.749 146 L CB -1.291 40.768 42.059 0.001 0.000 0.893 146 L HN 0.093 nan 8.230 nan 0.000 0.432 147 G N 0.427 109.196 108.800 -0.052 0.000 2.484 147 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 147 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 147 G C -0.736 174.026 174.900 -0.231 0.000 1.219 147 G CA 0.668 45.717 45.100 -0.085 0.000 0.791 147 G HN 0.318 nan 8.290 nan 0.000 0.550 148 P HA -0.108 nan 4.420 nan 0.000 0.216 148 P C 1.857 178.923 177.300 -0.391 0.000 1.153 148 P CA 1.428 64.378 63.100 -0.249 0.000 0.858 148 P CB -0.046 31.594 31.700 -0.100 0.000 0.789 149 Q N -1.175 118.463 119.800 -0.270 0.000 2.020 149 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 149 Q C 2.013 177.873 176.000 -0.234 0.000 0.982 149 Q CA 2.655 58.319 55.803 -0.231 0.000 0.838 149 Q CB -0.559 28.065 28.738 -0.191 0.000 0.899 149 Q HN 0.367 nan 8.270 nan 0.000 0.423 150 T N -5.552 108.850 114.554 -0.254 0.000 2.959 150 T HA 0.093 4.443 4.350 0.000 0.000 0.254 150 T C -0.090 174.589 174.700 -0.035 0.000 1.003 150 T CA 0.304 62.353 62.100 -0.085 0.000 0.950 150 T CB 0.061 68.916 68.868 -0.021 0.000 1.090 150 T HN 0.409 nan 8.240 nan 0.000 0.503 151 H N -1.049 118.020 119.070 -0.002 0.000 2.861 151 H HA -0.144 4.412 4.556 0.000 0.000 0.289 151 H C 0.813 176.115 175.328 -0.044 0.000 1.176 151 H CA 0.538 56.573 56.048 -0.022 0.000 1.146 151 H CB -2.001 27.755 29.762 -0.010 0.000 1.330 151 H HN 0.516 nan 8.280 nan 0.000 0.379 152 C N 0.785 120.089 119.300 0.008 0.000 3.365 152 C HA 0.521 4.981 4.460 0.000 0.000 0.266 152 C C 0.447 175.410 174.990 -0.044 0.000 1.631 152 C CA 0.347 59.360 59.018 -0.008 0.000 1.789 152 C CB -0.920 26.831 27.740 0.018 0.000 3.088 152 C HN 0.421 nan 8.230 nan 0.000 0.547 153 V N -1.061 118.801 119.914 -0.087 0.000 3.007 153 V HA 0.667 4.787 4.120 0.000 0.000 0.311 153 V C -1.011 174.981 176.094 -0.170 0.000 1.120 153 V CA -0.450 61.804 62.300 -0.077 0.000 0.980 153 V CB 1.515 33.325 31.823 -0.022 0.000 1.033 153 V HN 0.302 nan 8.190 nan 0.000 0.429 154 H N 1.180 120.245 119.070 -0.010 0.000 2.533 154 H HA 0.799 5.355 4.556 0.000 0.000 0.343 154 H C 0.175 175.480 175.328 -0.039 0.000 1.160 154 H CA 0.374 56.407 56.048 -0.024 0.000 1.218 154 H CB 2.244 31.973 29.762 -0.054 0.000 1.566 154 H HN 1.185 nan 8.280 nan 0.000 0.522 155 G N -0.048 108.823 108.800 0.119 0.000 2.453 155 G HA2 0.477 4.437 3.960 0.000 0.000 0.323 155 G HA3 0.477 4.437 3.960 0.000 0.000 0.323 155 G C -1.206 173.656 174.900 -0.064 0.000 1.198 155 G CA -0.326 44.748 45.100 -0.044 0.000 0.959 155 G HN 0.686 nan 8.290 nan 0.000 0.482 156 C N 0.842 120.002 119.300 -0.233 0.000 2.701 156 C HA 0.928 5.388 4.460 0.000 0.000 0.336 156 C C 0.388 175.420 174.990 0.071 0.000 1.123 156 C CA 0.292 59.299 59.018 -0.019 0.000 1.326 156 C CB 0.638 28.373 27.740 -0.007 0.000 1.833 156 C HN 1.145 nan 8.230 nan 0.000 0.473 157 G N 4.398 113.413 108.800 0.358 0.000 2.605 157 G HA2 0.765 4.725 3.960 0.000 0.000 0.296 157 G HA3 0.765 4.725 3.960 0.000 0.000 0.296 157 G C -1.907 173.299 174.900 0.510 0.000 1.304 157 G CA -0.585 44.824 45.100 0.515 0.000 0.941 157 G HN 0.831 nan 8.290 nan 0.000 0.475 158 L N 0.544 121.981 121.223 0.356 0.000 2.346 158 L HA 0.591 4.931 4.340 0.000 0.000 0.274 158 L C -0.879 175.981 176.870 -0.018 0.000 1.007 158 L CA -0.863 54.093 54.840 0.192 0.000 0.818 158 L CB 2.608 44.699 42.059 0.054 0.000 1.284 158 L HN 0.549 nan 8.230 nan 0.000 0.424 159 W N 4.477 125.423 121.300 -0.591 0.000 2.656 159 W HA 0.454 5.114 4.660 0.000 0.000 0.327 159 W C -1.326 174.782 176.519 -0.684 0.000 1.041 159 W CA -0.503 56.326 57.345 -0.861 0.000 1.229 159 W CB 2.167 30.557 29.460 -1.784 0.000 1.397 159 W HN 0.779 nan 8.180 nan 0.000 0.479 160 N N 2.719 120.934 118.700 -0.809 0.000 2.823 160 N HA 0.256 4.996 4.740 0.000 0.000 0.251 160 N C -0.649 174.509 175.510 -0.587 0.000 1.392 160 N CA -0.607 52.028 53.050 -0.691 0.000 0.864 160 N CB 0.656 38.770 38.487 -0.622 0.000 1.481 160 N HN 0.416 nan 8.380 nan 0.000 0.508 161 N N -0.299 118.251 118.700 -0.250 0.000 2.721 161 N HA -0.166 4.574 4.740 0.000 0.000 0.249 161 N C 0.631 175.932 175.510 -0.349 0.000 1.072 161 N CA 1.454 54.378 53.050 -0.210 0.000 0.710 161 N CB -1.300 37.069 38.487 -0.195 0.000 0.993 161 N HN 1.367 nan 8.380 nan 0.000 0.547 162 G N 0.015 108.558 108.800 -0.430 0.000 2.258 162 G HA2 -0.355 3.605 3.960 0.000 0.000 0.274 162 G HA3 -0.355 3.605 3.960 0.000 0.000 0.274 162 G C 0.047 174.365 174.900 -0.970 0.000 1.021 162 G CA 1.176 46.018 45.100 -0.430 0.000 0.798 162 G HN 0.887 nan 8.290 nan 0.000 0.507 163 R N -1.492 117.996 120.500 -1.686 0.000 2.692 163 R HA 0.557 4.897 4.340 0.000 0.000 0.269 163 R C -1.464 174.111 176.300 -1.208 0.000 1.030 163 R CA -1.366 53.922 56.100 -1.352 0.000 0.882 163 R CB 0.482 30.442 30.300 -0.566 0.000 1.250 163 R HN 0.580 nan 8.270 nan 0.000 0.465 164 L N 2.823 123.766 121.223 -0.467 0.000 2.385 164 L HA 0.230 4.570 4.340 0.000 0.000 0.281 164 L C 1.444 178.252 176.870 -0.104 0.000 1.106 164 L CA 0.493 55.315 54.840 -0.031 0.000 0.856 164 L CB 0.850 43.051 42.059 0.236 0.000 1.186 164 L HN 0.884 nan 8.230 nan 0.000 0.453 165 Q N 3.815 123.539 119.800 -0.128 0.000 2.123 165 Q HA 0.113 4.453 4.340 0.000 0.000 0.196 165 Q C -0.080 175.895 176.000 -0.041 0.000 0.958 165 Q CA 1.216 56.951 55.803 -0.114 0.000 0.841 165 Q CB 0.472 29.123 28.738 -0.145 0.000 0.915 165 Q HN 0.642 nan 8.270 nan 0.000 0.455 166 V N -3.016 116.903 119.914 0.009 0.000 3.147 166 V HA 0.584 4.704 4.120 0.000 0.000 0.306 166 V C -1.712 174.416 176.094 0.057 0.000 1.209 166 V CA -1.161 61.126 62.300 -0.023 0.000 1.023 166 V CB 1.669 33.455 31.823 -0.060 0.000 1.059 166 V HN 0.179 nan 8.190 nan 0.000 0.435 167 Y N 2.228 122.380 120.300 -0.248 0.000 2.401 167 Y HA 0.765 5.315 4.550 0.000 0.000 0.330 167 Y C -0.996 174.724 175.900 -0.301 0.000 1.071 167 Y CA -0.321 57.695 58.100 -0.140 0.000 1.049 167 Y CB 1.744 40.212 38.460 0.012 0.000 1.239 167 Y HN 0.969 nan 8.280 nan 0.000 0.437 168 H N 4.305 123.056 119.070 -0.532 0.000 2.690 168 H HA 0.483 5.039 4.556 0.000 0.000 0.368 168 H C -1.081 173.947 175.328 -0.500 0.000 1.150 168 H CA -0.902 54.936 56.048 -0.351 0.000 1.174 168 H CB 2.484 32.155 29.762 -0.150 0.000 1.684 168 H HN 0.746 nan 8.280 nan 0.000 0.538 169 E N 0.815 120.935 120.200 -0.134 0.000 2.299 169 E HA 0.354 4.704 4.350 0.000 0.000 0.265 169 E C -0.956 175.614 176.600 -0.050 0.000 0.911 169 E CA -0.752 55.585 56.400 -0.105 0.000 0.789 169 E CB 2.904 32.580 29.700 -0.039 0.000 1.246 169 E HN 0.499 nan 8.360 nan 0.000 0.427 170 D N 0.357 120.739 120.400 -0.030 0.000 2.653 170 D HA 0.075 4.715 4.640 0.000 0.000 0.258 170 D C 0.291 176.591 176.300 -0.001 0.000 1.252 170 D CA -0.454 53.518 54.000 -0.047 0.000 0.777 170 D CB 2.325 43.072 40.800 -0.088 0.000 1.339 170 D HN 0.221 nan 8.370 nan 0.000 0.422 171 V N 0.469 120.373 119.914 -0.016 0.000 2.759 171 V HA 0.104 4.224 4.120 0.000 0.000 0.256 171 V C 1.197 177.340 176.094 0.081 0.000 1.080 171 V CA 1.689 64.002 62.300 0.021 0.000 1.101 171 V CB -0.097 31.730 31.823 0.007 0.000 0.698 171 V HN 0.506 nan 8.190 nan 0.000 0.477 172 G N -0.398 108.443 108.800 0.067 0.000 2.478 172 G HA2 0.446 4.406 3.960 0.000 0.000 0.317 172 G HA3 0.446 4.406 3.960 0.000 0.000 0.317 172 G C 0.753 175.696 174.900 0.071 0.000 1.259 172 G CA -0.451 44.713 45.100 0.107 0.000 0.933 172 G HN 0.346 nan 8.290 nan 0.000 0.478 173 R N 1.285 121.762 120.500 -0.039 0.000 2.105 173 R HA -0.169 4.171 4.340 0.000 0.000 0.239 173 R C 1.416 177.601 176.300 -0.191 0.000 1.135 173 R CA 1.784 57.721 56.100 -0.272 0.000 0.967 173 R CB -0.549 29.311 30.300 -0.733 0.000 0.861 173 R HN 0.632 nan 8.270 nan 0.000 0.442 174 H N 0.810 119.871 119.070 -0.016 0.000 2.353 174 H HA -0.013 4.543 4.556 0.000 0.000 0.300 174 H C 1.810 177.210 175.328 0.120 0.000 1.090 174 H CA 1.875 57.949 56.048 0.044 0.000 1.327 174 H CB -0.117 29.686 29.762 0.067 0.000 1.383 174 H HN 0.343 nan 8.280 nan 0.000 0.508 175 N N 0.427 119.282 118.700 0.259 0.000 2.166 175 N HA -0.103 4.637 4.740 0.000 0.000 0.186 175 N C 2.008 177.611 175.510 0.156 0.000 1.019 175 N CA 1.095 54.309 53.050 0.274 0.000 0.856 175 N CB -0.465 38.029 38.487 0.013 0.000 0.993 175 N HN 0.408 nan 8.380 nan 0.000 0.426 176 A N 0.797 123.651 122.820 0.056 0.000 1.902 176 A HA -0.080 4.240 4.320 0.000 0.000 0.217 176 A C 2.485 180.092 177.584 0.037 0.000 1.181 176 A CA 1.345 53.392 52.037 0.017 0.000 0.623 176 A CB -0.725 18.264 19.000 -0.017 0.000 0.818 176 A HN 0.107 nan 8.150 nan 0.000 0.443 177 V N 0.479 120.418 119.914 0.042 0.000 2.307 177 V HA -0.237 3.884 4.120 0.000 0.000 0.245 177 V C 2.205 178.348 176.094 0.081 0.000 1.045 177 V CA 2.199 64.530 62.300 0.052 0.000 1.024 177 V CB -0.939 30.905 31.823 0.035 0.000 0.651 177 V HN 0.458 nan 8.190 nan 0.000 0.449 178 D N 0.374 120.860 120.400 0.143 0.000 2.133 178 D HA -0.205 4.435 4.640 0.000 0.000 0.192 178 D C 2.231 178.581 176.300 0.084 0.000 1.001 178 D CA 1.501 55.595 54.000 0.155 0.000 0.844 178 D CB -0.249 40.724 40.800 0.288 0.000 0.944 178 D HN 0.461 nan 8.370 nan 0.000 0.447 179 K N 0.094 120.534 120.400 0.067 0.000 2.063 179 K HA -0.102 4.218 4.320 0.000 0.000 0.208 179 K C 2.205 178.615 176.600 -0.316 0.000 1.048 179 K CA 0.746 56.898 56.287 -0.225 0.000 0.928 179 K CB -0.218 32.022 32.500 -0.434 0.000 0.713 179 K HN 0.030 nan 8.250 nan 0.000 0.442 180 V N 2.022 121.908 119.914 -0.047 0.000 2.343 180 V HA -0.232 3.888 4.120 0.000 0.000 0.247 180 V C 2.224 178.324 176.094 0.009 0.000 1.051 180 V CA 1.562 63.926 62.300 0.107 0.000 1.036 180 V CB -0.427 31.485 31.823 0.149 0.000 0.654 180 V HN 0.295 nan 8.190 nan 0.000 0.451 181 L N 0.231 121.435 121.223 -0.031 0.000 2.042 181 L HA -0.142 4.198 4.340 0.000 0.000 0.210 181 L C 2.630 179.417 176.870 -0.138 0.000 1.076 181 L CA 1.868 56.636 54.840 -0.119 0.000 0.749 181 L CB -1.270 40.724 42.059 -0.108 0.000 0.893 181 L HN 0.492 nan 8.230 nan 0.000 0.432 182 G N -0.978 107.767 108.800 -0.091 0.000 2.418 182 G HA2 -0.230 3.731 3.960 0.000 0.000 0.217 182 G HA3 -0.230 3.731 3.960 0.000 0.000 0.217 182 G C 1.746 176.614 174.900 -0.054 0.000 1.158 182 G CA 0.867 45.920 45.100 -0.077 0.000 0.771 182 G HN 0.324 nan 8.290 nan 0.000 0.545 183 S N 0.401 116.086 115.700 -0.025 0.000 2.370 183 S HA -0.062 4.408 4.470 0.000 0.000 0.226 183 S C 2.272 176.872 174.600 -0.001 0.000 1.033 183 S CA 0.894 59.117 58.200 0.039 0.000 1.011 183 S CB -0.216 63.084 63.200 0.168 0.000 0.852 183 S HN 0.385 nan 8.310 nan 0.000 0.457 184 I N 1.143 121.692 120.570 -0.035 0.000 2.179 184 I HA -0.173 3.997 4.170 0.000 0.000 0.242 184 I C 1.911 177.981 176.117 -0.078 0.000 1.088 184 I CA 1.132 62.393 61.300 -0.064 0.000 1.357 184 I CB -0.280 37.656 38.000 -0.106 0.000 1.051 184 I HN 0.233 nan 8.210 nan 0.000 0.409 185 L N 0.021 121.181 121.223 -0.106 0.000 2.275 185 L HA -0.134 4.206 4.340 0.000 0.000 0.215 185 L C 1.940 178.788 176.870 -0.036 0.000 1.119 185 L CA 0.831 55.618 54.840 -0.089 0.000 0.790 185 L CB -0.194 41.801 42.059 -0.107 0.000 0.919 185 L HN 0.299 nan 8.230 nan 0.000 0.443 186 L N -0.673 120.536 121.223 -0.024 0.000 2.628 186 L HA 0.220 4.560 4.340 0.000 0.000 0.229 186 L C 1.378 178.248 176.870 -0.001 0.000 1.137 186 L CA 0.429 55.267 54.840 -0.003 0.000 0.909 186 L CB -0.141 41.922 42.059 0.006 0.000 1.137 186 L HN 0.435 nan 8.230 nan 0.000 0.470 187 G N 0.818 109.612 108.800 -0.010 0.000 2.159 187 G HA2 -0.324 3.636 3.960 0.000 0.000 0.256 187 G HA3 -0.324 3.636 3.960 0.000 0.000 0.256 187 G C 1.003 175.899 174.900 -0.007 0.000 0.977 187 G CA 0.307 45.401 45.100 -0.009 0.000 0.652 187 G HN 0.410 nan 8.290 nan 0.000 0.531 188 R N -0.005 120.495 120.500 -0.000 0.000 2.300 188 R HA 0.591 4.931 4.340 0.000 0.000 0.199 188 R C 1.038 177.338 176.300 0.000 0.000 0.920 188 R CA 1.013 57.118 56.100 0.008 0.000 1.046 188 R CB 0.381 30.701 30.300 0.033 0.000 0.984 188 R HN 0.834 nan 8.270 nan 0.000 0.493 189 A N -0.404 122.409 122.820 -0.011 0.000 2.599 189 A HA 0.517 4.837 4.320 0.000 0.000 0.290 189 A C -1.303 176.255 177.584 -0.043 0.000 1.101 189 A CA -0.590 51.431 52.037 -0.028 0.000 0.674 189 A CB 1.739 20.738 19.000 -0.003 0.000 1.277 189 A HN -0.032 nan 8.150 nan 0.000 0.419 190 S N -0.367 115.295 115.700 -0.065 0.000 2.501 190 S HA 0.416 4.886 4.470 0.000 0.000 0.301 190 S C 0.930 175.488 174.600 -0.070 0.000 1.096 190 S CA -0.108 58.052 58.200 -0.067 0.000 1.063 190 S CB 0.736 63.887 63.200 -0.083 0.000 1.042 190 S HN 1.002 nan 8.310 nan 0.000 0.494 191 N N 3.614 122.283 118.700 -0.052 0.000 2.550 191 N HA -0.082 4.658 4.740 0.000 0.000 0.186 191 N C 0.122 175.613 175.510 -0.033 0.000 1.110 191 N CA 0.531 53.559 53.050 -0.038 0.000 0.912 191 N CB -0.673 37.800 38.487 -0.023 0.000 0.968 191 N HN 0.505 nan 8.380 nan 0.000 0.448 192 N N 0.252 118.922 118.700 -0.050 0.000 3.178 192 N HA 0.140 4.880 4.740 0.000 0.000 0.300 192 N C -1.416 173.952 175.510 -0.236 0.000 1.242 192 N CA -0.114 52.917 53.050 -0.031 0.000 1.192 192 N CB -0.145 38.354 38.487 0.020 0.000 1.463 192 N HN 0.106 nan 8.380 nan 0.000 0.539 193 S N -0.410 115.116 115.700 -0.291 0.000 2.615 193 S HA 0.760 5.230 4.470 0.000 0.000 0.269 193 S C -1.296 173.163 174.600 -0.236 0.000 1.161 193 S CA -0.848 57.005 58.200 -0.579 0.000 0.817 193 S CB 1.328 64.348 63.200 -0.299 0.000 1.131 193 S HN 0.388 nan 8.310 nan 0.000 0.467 194 A N 0.838 123.571 122.820 -0.145 0.000 2.312 194 A HA 0.822 5.142 4.320 0.000 0.000 0.326 194 A C -0.638 177.134 177.584 0.313 0.000 1.172 194 A CA -0.669 51.501 52.037 0.222 0.000 0.821 194 A CB 0.999 20.243 19.000 0.407 0.000 1.166 194 A HN 0.688 nan 8.150 nan 0.000 0.493 195 V N 2.750 122.865 119.914 0.335 0.000 2.483 195 V HA 0.624 4.744 4.120 0.000 0.000 0.295 195 V C -1.397 174.922 176.094 0.375 0.000 1.035 195 V CA -0.490 62.028 62.300 0.363 0.000 0.896 195 V CB 1.428 33.362 31.823 0.184 0.000 0.986 195 V HN 0.854 nan 8.190 nan 0.000 0.447 196 Y N 4.640 125.046 120.300 0.177 0.000 2.376 196 Y HA 0.684 5.234 4.550 0.000 0.000 0.340 196 Y C -0.192 175.684 175.900 -0.039 0.000 0.965 196 Y CA -0.213 57.811 58.100 -0.127 0.000 1.078 196 Y CB 2.068 40.095 38.460 -0.721 0.000 1.193 196 Y HN 0.681 nan 8.280 nan 0.000 0.452 197 T N 2.498 116.702 114.554 -0.584 0.000 2.908 197 T HA 0.264 4.614 4.350 0.000 0.000 0.290 197 T C 0.814 175.083 174.700 -0.718 0.000 1.034 197 T CA 0.066 61.863 62.100 -0.504 0.000 1.010 197 T CB 1.275 69.985 68.868 -0.264 0.000 1.068 197 T HN 0.799 nan 8.240 nan 0.000 0.481 198 T N 0.528 114.875 114.554 -0.344 0.000 3.085 198 T HA 0.271 4.622 4.350 0.000 0.000 0.263 198 T C 1.102 175.782 174.700 -0.032 0.000 1.127 198 T CA 0.250 62.267 62.100 -0.138 0.000 1.103 198 T CB -0.348 68.583 68.868 0.105 0.000 0.921 198 T HN 0.696 nan 8.240 nan 0.000 0.510 199 G N 0.949 109.619 108.800 -0.217 0.000 2.537 199 G HA2 0.534 4.495 3.960 0.000 0.000 0.273 199 G HA3 0.534 4.495 3.960 0.000 0.000 0.273 199 G C -0.453 174.275 174.900 -0.286 0.000 1.189 199 G CA -1.186 43.667 45.100 -0.411 0.000 0.881 199 G HN 0.382 nan 8.290 nan 0.000 0.535 200 R N -0.740 119.610 120.500 -0.251 0.000 2.643 200 R HA 0.142 4.482 4.340 0.000 0.000 0.270 200 R C 0.202 176.371 176.300 -0.219 0.000 1.061 200 R CA -0.082 55.892 56.100 -0.210 0.000 1.107 200 R CB 0.597 30.806 30.300 -0.151 0.000 0.999 200 R HN 0.285 nan 8.270 nan 0.000 0.460 201 L N 4.016 125.117 121.223 -0.203 0.000 2.466 201 L HA 0.132 4.472 4.340 0.000 0.000 0.248 201 L C 0.510 177.301 176.870 -0.132 0.000 1.240 201 L CA -0.453 54.287 54.840 -0.167 0.000 1.180 201 L CB -0.746 41.212 42.059 -0.167 0.000 1.413 201 L HN 0.833 nan 8.230 nan 0.000 0.406 202 T N -3.442 111.050 114.554 -0.105 0.000 2.771 202 T HA 0.146 4.496 4.350 0.000 0.000 0.290 202 T C 1.506 176.201 174.700 -0.008 0.000 1.005 202 T CA -0.113 61.957 62.100 -0.049 0.000 0.944 202 T CB 1.123 69.984 68.868 -0.012 0.000 1.147 202 T HN 0.441 nan 8.240 nan 0.000 0.534 203 S N 0.238 115.950 115.700 0.020 0.000 2.359 203 S HA -0.232 4.238 4.470 0.000 0.000 0.222 203 S C 1.672 176.306 174.600 0.058 0.000 1.038 203 S CA 1.637 59.856 58.200 0.031 0.000 1.051 203 S CB -1.042 62.175 63.200 0.028 0.000 0.944 203 S HN 0.788 nan 8.310 nan 0.000 0.433 204 D N 0.999 121.456 120.400 0.095 0.000 2.178 204 D HA -0.002 4.638 4.640 0.000 0.000 0.202 204 D C 2.012 178.392 176.300 0.134 0.000 0.974 204 D CA 0.920 54.992 54.000 0.120 0.000 0.841 204 D CB -0.214 40.685 40.800 0.165 0.000 0.953 204 D HN 0.302 nan 8.370 nan 0.000 0.478 205 M N -0.093 119.563 119.600 0.093 0.000 2.067 205 M HA -0.118 4.362 4.480 0.000 0.000 0.260 205 M C 2.365 178.680 176.300 0.024 0.000 1.069 205 M CA 0.815 56.122 55.300 0.012 0.000 1.117 205 M CB -0.905 31.632 32.600 -0.105 0.000 1.334 205 M HN -0.048 nan 8.290 nan 0.000 0.407 206 V N 0.550 120.473 119.914 0.015 0.000 2.358 206 V HA -0.238 3.882 4.120 0.000 0.000 0.246 206 V C 2.517 178.654 176.094 0.072 0.000 1.047 206 V CA 1.232 63.542 62.300 0.018 0.000 1.035 206 V CB -0.884 30.932 31.823 -0.012 0.000 0.658 206 V HN 0.305 nan 8.190 nan 0.000 0.452 207 L N 0.361 121.652 121.223 0.113 0.000 1.990 207 L HA -0.219 4.121 4.340 0.000 0.000 0.213 207 L C 2.438 179.429 176.870 0.200 0.000 1.072 207 L CA 2.043 56.998 54.840 0.191 0.000 0.755 207 L CB -0.829 41.310 42.059 0.133 0.000 0.889 207 L HN 0.253 nan 8.230 nan 0.000 0.432 208 K N -1.458 119.037 120.400 0.158 0.000 2.044 208 K HA -0.217 4.103 4.320 0.000 0.000 0.210 208 K C 2.105 178.833 176.600 0.214 0.000 1.049 208 K CA 1.947 58.356 56.287 0.204 0.000 0.927 208 K CB -0.620 31.979 32.500 0.166 0.000 0.713 208 K HN 0.448 nan 8.250 nan 0.000 0.443 209 C N 0.339 119.720 119.300 0.135 0.000 2.446 209 C HA -0.027 4.433 4.460 0.000 0.000 0.277 209 C C 2.916 177.972 174.990 0.110 0.000 1.275 209 C CA 0.667 59.744 59.018 0.099 0.000 1.727 209 C CB -0.897 26.879 27.740 0.061 0.000 2.010 209 C HN 0.553 nan 8.230 nan 0.000 0.486 210 A N 0.661 123.548 122.820 0.111 0.000 1.930 210 A HA -0.134 4.186 4.320 0.000 0.000 0.217 210 A C 2.278 180.028 177.584 0.277 0.000 1.175 210 A CA 1.162 53.251 52.037 0.088 0.000 0.627 210 A CB -0.440 18.467 19.000 -0.154 0.000 0.815 210 A HN 0.570 nan 8.150 nan 0.000 0.443 211 R N -0.855 119.872 120.500 0.377 0.000 2.096 211 R HA -0.053 4.287 4.340 0.000 0.000 0.235 211 R C 1.843 178.393 176.300 0.416 0.000 1.127 211 R CA 1.479 57.813 56.100 0.391 0.000 0.968 211 R CB -0.663 29.810 30.300 0.289 0.000 0.861 211 R HN 0.619 nan 8.270 nan 0.000 0.440 212 I N -0.229 120.532 120.570 0.319 0.000 3.428 212 I HA -0.019 4.151 4.170 0.000 0.000 0.286 212 I C 0.734 176.891 176.117 0.067 0.000 1.287 212 I CA 0.897 62.251 61.300 0.090 0.000 1.396 212 I CB 0.241 38.105 38.000 -0.226 0.000 1.062 212 I HN 0.436 nan 8.210 nan 0.000 0.471 213 G N 0.871 109.734 108.800 0.106 0.000 2.163 213 G HA2 -0.211 3.749 3.960 0.000 0.000 0.213 213 G HA3 -0.211 3.749 3.960 0.000 0.000 0.213 213 G C 0.305 175.240 174.900 0.058 0.000 0.991 213 G CA -0.247 44.902 45.100 0.082 0.000 0.653 213 G HN 0.274 nan 8.290 nan 0.000 0.518 214 I N 2.265 122.867 120.570 0.052 0.000 2.517 214 I HA 0.168 4.338 4.170 0.000 0.000 0.285 214 I C -0.314 175.840 176.117 0.062 0.000 1.106 214 I CA -1.629 59.703 61.300 0.053 0.000 1.402 214 I CB 1.315 39.347 38.000 0.053 0.000 1.399 214 I HN -0.036 nan 8.210 nan 0.000 0.535 215 P HA 0.109 nan 4.420 nan 0.000 0.230 215 P C 0.209 177.570 177.300 0.100 0.000 1.168 215 P CA 0.975 64.128 63.100 0.087 0.000 0.793 215 P CB 0.617 32.388 31.700 0.118 0.000 0.851 216 I N 0.611 121.264 120.570 0.139 0.000 2.478 216 I HA 0.373 4.543 4.170 0.000 0.000 0.287 216 I C -0.334 175.871 176.117 0.147 0.000 1.042 216 I CA -0.851 60.542 61.300 0.155 0.000 1.067 216 I CB 2.369 40.508 38.000 0.233 0.000 1.233 216 I HN -0.303 nan 8.210 nan 0.000 0.431 217 I N 6.975 127.610 120.570 0.108 0.000 2.439 217 I HA 0.472 4.642 4.170 0.000 0.000 0.283 217 I C -0.570 175.587 176.117 0.067 0.000 1.023 217 I CA -0.337 61.012 61.300 0.081 0.000 1.100 217 I CB 1.462 39.482 38.000 0.033 0.000 1.238 217 I HN 0.439 nan 8.210 nan 0.000 0.445 218 M N 4.570 124.214 119.600 0.073 0.000 2.602 218 M HA 0.599 5.079 4.480 0.000 0.000 0.312 218 M C -0.393 175.856 176.300 -0.086 0.000 1.181 218 M CA -0.614 54.715 55.300 0.048 0.000 0.910 218 M CB 2.420 35.102 32.600 0.137 0.000 1.723 218 M HN 0.459 nan 8.290 nan 0.000 0.459 219 S N -0.278 115.340 115.700 -0.137 0.000 2.569 219 S HA 0.470 4.940 4.470 0.000 0.000 0.280 219 S C 0.265 174.738 174.600 -0.213 0.000 1.111 219 S CA -0.746 57.279 58.200 -0.291 0.000 0.887 219 S CB 2.082 65.128 63.200 -0.257 0.000 1.095 219 S HN 0.879 nan 8.310 nan 0.000 0.476 220 R N 1.290 121.621 120.500 -0.281 0.000 2.189 220 R HA 0.026 4.366 4.340 0.000 0.000 0.223 220 R C 1.009 177.275 176.300 -0.057 0.000 1.092 220 R CA 1.679 57.749 56.100 -0.051 0.000 0.989 220 R CB -0.195 30.085 30.300 -0.033 0.000 0.876 220 R HN 0.644 nan 8.270 nan 0.000 0.457 221 T N -2.042 112.401 114.554 -0.185 0.000 2.555 221 T HA 0.317 4.667 4.350 0.000 0.000 0.234 221 T C -0.736 173.602 174.700 -0.603 0.000 0.837 221 T CA -0.181 61.763 62.100 -0.260 0.000 1.163 221 T CB 0.949 69.763 68.868 -0.090 0.000 1.556 221 T HN 0.274 nan 8.240 nan 0.000 0.520 222 S N 2.048 117.452 115.700 -0.493 0.000 2.687 222 S HA 0.763 5.233 4.470 0.000 0.000 0.283 222 S C -2.713 171.669 174.600 -0.363 0.000 1.170 222 S CA -1.184 56.689 58.200 -0.546 0.000 1.008 222 S CB 1.225 64.319 63.200 -0.176 0.000 1.026 222 S HN 0.648 nan 8.310 nan 0.000 0.541 223 P HA 0.401 nan 4.420 nan 0.000 0.285 223 P C -0.578 176.577 177.300 -0.243 0.000 1.269 223 P CA -0.603 62.295 63.100 -0.336 0.000 0.844 223 P CB 1.522 32.912 31.700 -0.516 0.000 1.094 224 S N -0.527 115.071 115.700 -0.171 0.000 2.758 224 S HA 0.290 4.760 4.470 0.000 0.000 0.292 224 S C 1.513 176.044 174.600 -0.115 0.000 1.131 224 S CA 0.190 58.322 58.200 -0.113 0.000 0.997 224 S CB 0.281 63.441 63.200 -0.067 0.000 1.111 224 S HN 0.509 nan 8.310 nan 0.000 0.552 225 S N 0.426 116.084 115.700 -0.070 0.000 2.368 225 S HA -0.069 4.401 4.470 0.000 0.000 0.224 225 S C 1.808 176.385 174.600 -0.038 0.000 1.029 225 S CA 0.737 58.906 58.200 -0.052 0.000 0.988 225 S CB -0.987 62.199 63.200 -0.023 0.000 0.838 225 S HN 0.630 nan 8.310 nan 0.000 0.462 226 L N 1.437 122.644 121.223 -0.027 0.000 2.056 226 L HA 0.040 4.380 4.340 0.000 0.000 0.207 226 L C 2.822 179.683 176.870 -0.014 0.000 1.078 226 L CA 1.300 56.134 54.840 -0.010 0.000 0.749 226 L CB -1.234 40.824 42.059 -0.001 0.000 0.901 226 L HN 0.549 nan 8.230 nan 0.000 0.433 227 G N 0.201 108.978 108.800 -0.038 0.000 2.476 227 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 227 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 227 G C 1.478 176.339 174.900 -0.065 0.000 1.164 227 G CA 1.074 46.141 45.100 -0.054 0.000 0.768 227 G HN 0.288 nan 8.290 nan 0.000 0.560 228 L N 1.486 122.655 121.223 -0.091 0.000 2.027 228 L HA 0.187 4.527 4.340 0.000 0.000 0.206 228 L C 3.161 180.016 176.870 -0.026 0.000 1.074 228 L CA 2.107 56.900 54.840 -0.078 0.000 0.745 228 L CB -1.156 40.832 42.059 -0.118 0.000 0.898 228 L HN 0.280 nan 8.230 nan 0.000 0.433 229 A N -0.319 122.493 122.820 -0.012 0.000 1.903 229 A HA -0.267 4.053 4.320 0.000 0.000 0.219 229 A C 2.308 179.902 177.584 0.018 0.000 1.191 229 A CA 2.468 54.512 52.037 0.012 0.000 0.638 229 A CB -1.090 17.923 19.000 0.021 0.000 0.823 229 A HN 0.530 nan 8.150 nan 0.000 0.451 230 L N -1.097 120.136 121.223 0.017 0.000 2.046 230 L HA -0.183 4.157 4.340 0.000 0.000 0.208 230 L C 3.132 179.927 176.870 -0.126 0.000 1.077 230 L CA 1.038 55.890 54.840 0.019 0.000 0.747 230 L CB -0.641 41.463 42.059 0.074 0.000 0.896 230 L HN 0.453 nan 8.230 nan 0.000 0.432 231 A N 0.332 123.092 122.820 -0.100 0.000 1.883 231 A HA -0.257 4.063 4.320 0.000 0.000 0.217 231 A C 2.338 179.862 177.584 -0.100 0.000 1.186 231 A CA 1.977 53.945 52.037 -0.114 0.000 0.624 231 A CB -0.446 18.524 19.000 -0.050 0.000 0.822 231 A HN 0.323 nan 8.150 nan 0.000 0.444 232 K N -1.003 119.371 120.400 -0.044 0.000 2.032 232 K HA -0.143 4.177 4.320 0.000 0.000 0.209 232 K C 2.413 178.994 176.600 -0.031 0.000 1.048 232 K CA 1.398 57.674 56.287 -0.018 0.000 0.927 232 K CB -0.210 32.298 32.500 0.014 0.000 0.712 232 K HN 0.267 nan 8.250 nan 0.000 0.441 233 R N 0.650 121.132 120.500 -0.029 0.000 2.081 233 R HA -0.087 4.253 4.340 0.000 0.000 0.235 233 R C 2.462 178.707 176.300 -0.091 0.000 1.131 233 R CA 1.897 58.007 56.100 0.017 0.000 0.960 233 R CB -0.327 30.067 30.300 0.157 0.000 0.856 233 R HN 0.310 nan 8.270 nan 0.000 0.436 234 S N -1.357 114.087 115.700 -0.426 0.000 2.489 234 S HA 0.033 4.503 4.470 0.000 0.000 0.228 234 S C 1.443 175.899 174.600 -0.239 0.000 0.995 234 S CA 0.802 58.624 58.200 -0.630 0.000 0.934 234 S CB 0.339 62.875 63.200 -1.106 0.000 0.771 234 S HN 0.503 nan 8.310 nan 0.000 0.522 235 G N 0.999 109.713 108.800 -0.143 0.000 2.162 235 G HA2 -0.141 3.819 3.960 0.000 0.000 0.260 235 G HA3 -0.141 3.819 3.960 0.000 0.000 0.260 235 G C 0.248 175.115 174.900 -0.056 0.000 0.976 235 G CA 0.070 45.131 45.100 -0.065 0.000 0.655 235 G HN 1.305 nan 8.290 nan 0.000 0.533 236 A N 0.147 122.910 122.820 -0.095 0.000 2.425 236 A HA 0.647 4.967 4.320 0.000 0.000 0.249 236 A C 0.844 178.427 177.584 -0.003 0.000 1.084 236 A CA 0.965 52.972 52.037 -0.049 0.000 0.781 236 A CB 0.344 19.296 19.000 -0.080 0.000 1.019 236 A HN 0.772 nan 8.150 nan 0.000 0.490 237 T N 2.579 117.153 114.554 0.033 0.000 2.834 237 T HA 0.348 4.698 4.350 0.000 0.000 0.298 237 T C -0.131 174.609 174.700 0.067 0.000 0.966 237 T CA 0.452 62.588 62.100 0.059 0.000 1.141 237 T CB -0.124 68.790 68.868 0.078 0.000 0.905 237 T HN 0.482 nan 8.240 nan 0.000 0.535 238 L N 5.237 126.510 121.223 0.083 0.000 2.325 238 L HA 0.663 5.003 4.340 0.000 0.000 0.281 238 L C -1.183 175.777 176.870 0.150 0.000 1.004 238 L CA -0.722 54.171 54.840 0.089 0.000 0.823 238 L CB 0.969 43.065 42.059 0.062 0.000 1.236 238 L HN 0.367 nan 8.230 nan 0.000 0.415 239 V N 4.596 124.583 119.914 0.123 0.000 2.487 239 V HA 0.799 4.919 4.120 0.000 0.000 0.298 239 V C 0.093 176.254 176.094 0.112 0.000 1.028 239 V CA -0.397 61.992 62.300 0.148 0.000 0.860 239 V CB 1.343 33.238 31.823 0.119 0.000 0.991 239 V HN 0.877 nan 8.190 nan 0.000 0.427 240 A N 2.817 125.745 122.820 0.180 0.000 2.387 240 A HA 0.845 5.165 4.320 0.000 0.000 0.303 240 A C -0.599 177.031 177.584 0.076 0.000 1.145 240 A CA -0.667 51.370 52.037 -0.001 0.000 0.801 240 A CB 0.494 19.426 19.000 -0.113 0.000 1.342 240 A HN 1.105 nan 8.150 nan 0.000 0.440 241 Y N -0.419 119.945 120.300 0.107 0.000 3.305 241 Y HA -0.198 4.352 4.550 0.000 0.000 0.212 241 Y C 0.761 176.706 175.900 0.075 0.000 1.248 241 Y CA 0.475 58.626 58.100 0.086 0.000 1.359 241 Y CB -2.574 35.944 38.460 0.097 0.000 1.407 241 Y HN 0.435 nan 8.280 nan 0.000 0.572 242 S N 2.002 117.788 115.700 0.143 0.000 2.498 242 S HA 0.439 4.909 4.470 0.000 0.000 0.281 242 S C 0.647 175.297 174.600 0.084 0.000 1.265 242 S CA -0.727 57.541 58.200 0.114 0.000 1.071 242 S CB 0.675 63.955 63.200 0.132 0.000 0.894 242 S HN 0.204 nan 8.310 nan 0.000 0.491 243 R N 3.024 123.545 120.500 0.036 0.000 2.892 243 R HA 0.394 4.734 4.340 0.000 0.000 0.265 243 R C -2.097 174.148 176.300 -0.091 0.000 1.025 243 R CA -2.574 53.520 56.100 -0.009 0.000 0.982 243 R CB -0.469 29.849 30.300 0.030 0.000 1.185 243 R HN 0.214 nan 8.270 nan 0.000 0.484 244 P HA -0.195 nan 4.420 nan 0.000 0.219 244 P C 0.023 177.237 177.300 -0.142 0.000 1.158 244 P CA 1.671 64.673 63.100 -0.163 0.000 0.895 244 P CB 0.379 32.013 31.700 -0.109 0.000 0.792 245 E N -2.231 117.958 120.200 -0.020 0.000 2.887 245 E HA 0.227 4.578 4.350 0.000 0.000 0.206 245 E C 0.128 176.877 176.600 0.247 0.000 0.983 245 E CA -0.230 56.246 56.400 0.127 0.000 1.141 245 E CB 0.679 30.454 29.700 0.124 0.000 1.061 245 E HN -0.004 nan 8.360 nan 0.000 0.468 246 R N 1.578 122.187 120.500 0.180 0.000 2.560 246 R HA 0.343 4.683 4.340 0.000 0.000 0.267 246 R C -1.671 174.721 176.300 0.154 0.000 1.150 246 R CA -0.363 55.850 56.100 0.187 0.000 0.997 246 R CB 0.939 31.303 30.300 0.106 0.000 1.250 246 R HN 0.174 nan 8.270 nan 0.000 0.433 247 I N 0.310 120.997 120.570 0.195 0.000 2.828 247 I HA 0.583 4.753 4.170 0.000 0.000 0.302 247 I C -1.240 174.963 176.117 0.143 0.000 1.101 247 I CA -1.184 60.213 61.300 0.161 0.000 1.031 247 I CB 2.711 40.799 38.000 0.148 0.000 1.231 247 I HN 0.374 nan 8.210 nan 0.000 0.427 248 N N 3.255 122.049 118.700 0.158 0.000 2.511 248 N HA 0.492 5.232 4.740 0.000 0.000 0.249 248 N C -1.073 174.477 175.510 0.066 0.000 0.971 248 N CA -0.387 52.711 53.050 0.080 0.000 0.938 248 N CB 1.991 40.585 38.487 0.178 0.000 1.131 248 N HN 0.449 nan 8.380 nan 0.000 0.505 249 V N 3.134 123.043 119.914 -0.007 0.000 2.432 249 V HA 0.249 4.369 4.120 0.000 0.000 0.275 249 V C 0.344 176.401 176.094 -0.063 0.000 1.043 249 V CA -0.074 62.251 62.300 0.042 0.000 0.925 249 V CB 0.453 32.306 31.823 0.050 0.000 0.985 249 V HN 0.663 nan 8.190 nan 0.000 0.466 250 F N 2.534 122.511 119.950 0.044 0.000 2.731 250 F HA 0.335 4.862 4.527 0.000 0.000 0.298 250 F C 0.964 176.777 175.800 0.021 0.000 1.106 250 F CA 0.050 58.071 58.000 0.035 0.000 1.329 250 F CB 0.504 39.522 39.000 0.029 0.000 1.100 250 F HN 0.559 nan 8.300 nan 0.000 0.592 251 N N -0.863 117.940 118.700 0.172 0.000 2.405 251 N HA 0.487 5.227 4.740 0.000 0.000 0.274 251 N C -0.620 174.931 175.510 0.067 0.000 1.170 251 N CA 0.109 53.218 53.050 0.098 0.000 0.848 251 N CB 1.677 40.211 38.487 0.078 0.000 1.629 251 N HN 0.057 nan 8.380 nan 0.000 0.481 252 A N 2.183 125.030 122.820 0.045 0.000 2.466 252 A HA -0.115 4.205 4.320 0.000 0.000 0.295 252 A C -1.533 176.076 177.584 0.041 0.000 1.465 252 A CA 0.573 52.632 52.037 0.036 0.000 0.744 252 A CB -1.255 17.763 19.000 0.030 0.000 1.098 252 A HN 0.692 nan 8.150 nan 0.000 0.402 253 P HA -0.113 nan 4.420 nan 0.000 0.228 253 P C 0.792 178.112 177.300 0.034 0.000 1.151 253 P CA 1.491 64.613 63.100 0.038 0.000 0.770 253 P CB 0.056 31.768 31.700 0.021 0.000 0.786 254 E N 0.050 120.265 120.200 0.024 0.000 2.338 254 E HA -0.094 4.256 4.350 0.000 0.000 0.197 254 E C 1.908 178.517 176.600 0.015 0.000 1.007 254 E CA 0.720 57.130 56.400 0.015 0.000 0.849 254 E CB -0.728 28.978 29.700 0.010 0.000 0.774 254 E HN 0.320 nan 8.360 nan 0.000 0.506 255 R N 0.218 120.734 120.500 0.026 0.000 2.297 255 R HA 0.112 4.452 4.340 0.000 0.000 0.197 255 R C -0.117 176.197 176.300 0.023 0.000 0.943 255 R CA 0.066 56.176 56.100 0.017 0.000 1.038 255 R CB 0.309 30.632 30.300 0.039 0.000 0.957 255 R HN 0.125 nan 8.270 nan 0.000 0.484 256 I N 2.425 123.027 120.570 0.052 0.000 2.301 256 I HA 0.155 4.325 4.170 0.000 0.000 0.292 256 I C 0.570 176.731 176.117 0.074 0.000 1.046 256 I CA -0.415 60.939 61.300 0.089 0.000 1.282 256 I CB 0.373 38.463 38.000 0.149 0.000 1.409 256 I HN -0.027 nan 8.210 nan 0.000 0.484 257 L N 0.000 121.264 121.223 0.068 0.000 2.949 257 L HA 0.000 4.340 4.340 0.000 0.000 0.249 257 L CA 0.000 54.867 54.840 0.045 0.000 0.813 257 L CB 0.000 42.067 42.059 0.013 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502