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 2vhy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVGIPTETK NNEFRVAITP AGVAELTRRG HEVLIQAGAG EGSAITDADF DATA SEQUENCE KAAGAQLVGT ADQVWADADL LLKVKEPIAA EYGRLRHGQI LFTFLHLAAS DATA SEQUENCE RACTDALLDS GTTSIAYETV QTADGALPLL APMSEVAGRL AAQVGAYHLM DATA SEQUENCE RTQGGRGVLM GGVPGVEPAD VVVIGAGTAG YNAARIANGM GATVTVLDIN DATA SEQUENCE IDKLRQLDAE FCGRIHTRYS SAYELEGAVK RADLVIGAVX XXXXXXXXXX DATA SEQUENCE XXXXXXXMKP GAVLVDIAXX XXXXXXXXXX XXXXXXXXXX XXXLFYCXXX DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.354 55.300 0.089 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 2 R N 1.238 121.724 120.500 -0.023 0.000 2.387 2 R HA 0.800 5.141 4.340 0.001 0.000 0.314 2 R C -1.765 174.485 176.300 -0.083 0.000 0.958 2 R CA -0.684 55.397 56.100 -0.031 0.000 0.846 2 R CB 1.695 31.990 30.300 -0.009 0.000 1.147 2 R HN 0.568 nan 8.270 nan 0.000 0.447 3 V N 1.781 121.635 119.914 -0.100 0.000 2.581 3 V HA 0.703 4.823 4.120 0.001 0.000 0.303 3 V C 0.435 176.462 176.094 -0.111 0.000 1.041 3 V CA -0.643 61.590 62.300 -0.112 0.000 0.907 3 V CB 1.964 33.714 31.823 -0.120 0.000 0.994 3 V HN 0.956 nan 8.190 nan 0.000 0.442 4 G N 3.150 111.865 108.800 -0.142 0.000 2.482 4 G HA2 0.765 4.726 3.960 0.001 0.000 0.317 4 G HA3 0.765 4.726 3.960 0.001 0.000 0.317 4 G C -1.540 173.218 174.900 -0.236 0.000 1.241 4 G CA -0.524 44.468 45.100 -0.180 0.000 0.967 4 G HN 0.502 nan 8.290 nan 0.000 0.482 5 I N 2.988 123.413 120.570 -0.243 0.000 2.439 5 I HA 0.369 4.540 4.170 0.001 0.000 0.283 5 I C -2.244 173.730 176.117 -0.239 0.000 1.023 5 I CA -1.998 59.150 61.300 -0.252 0.000 1.100 5 I CB 2.794 40.654 38.000 -0.234 0.000 1.238 5 I HN 0.241 nan 8.210 nan 0.000 0.445 6 P HA 0.288 nan 4.420 nan 0.000 0.287 6 P C -0.482 176.793 177.300 -0.042 0.000 1.270 6 P CA -0.471 62.550 63.100 -0.133 0.000 0.844 6 P CB 1.086 32.691 31.700 -0.159 0.000 1.068 7 T N 2.260 116.826 114.554 0.021 0.000 2.930 7 T HA 0.064 4.415 4.350 0.001 0.000 0.306 7 T C 0.434 175.166 174.700 0.054 0.000 1.045 7 T CA 0.001 62.125 62.100 0.040 0.000 1.134 7 T CB -0.054 68.848 68.868 0.057 0.000 0.961 7 T HN 0.322 nan 8.240 nan 0.000 0.545 8 E N 2.189 122.412 120.200 0.038 0.000 2.384 8 E HA 0.069 4.419 4.350 0.001 0.000 0.266 8 E C 1.265 177.870 176.600 0.009 0.000 1.012 8 E CA 0.089 56.505 56.400 0.028 0.000 0.901 8 E CB 1.014 30.718 29.700 0.006 0.000 0.967 8 E HN 0.834 nan 8.360 nan 0.000 0.435 9 T N -0.462 114.100 114.554 0.014 0.000 3.014 9 T HA 0.038 4.388 4.350 0.001 0.000 0.250 9 T C 0.849 175.519 174.700 -0.050 0.000 1.060 9 T CA -0.275 61.817 62.100 -0.013 0.000 1.040 9 T CB 0.239 69.105 68.868 -0.003 0.000 0.971 9 T HN 0.113 nan 8.240 nan 0.000 0.497 10 K N 3.071 123.442 120.400 -0.049 0.000 2.453 10 K HA 0.047 4.368 4.320 0.001 0.000 0.280 10 K C -0.032 176.498 176.600 -0.117 0.000 1.045 10 K CA 0.044 56.289 56.287 -0.069 0.000 1.059 10 K CB -0.327 32.142 32.500 -0.051 0.000 0.901 10 K HN 0.361 nan 8.250 nan 0.000 0.475 11 N N 3.941 122.577 118.700 -0.106 0.000 2.412 11 N HA -0.100 4.641 4.740 0.001 0.000 0.258 11 N C -0.532 174.869 175.510 -0.182 0.000 1.236 11 N CA 0.740 53.712 53.050 -0.130 0.000 0.882 11 N CB 0.064 38.505 38.487 -0.078 0.000 1.066 11 N HN 0.740 nan 8.380 nan 0.000 0.465 12 N N -0.154 118.364 118.700 -0.304 0.000 2.850 12 N HA -0.166 4.575 4.740 0.001 0.000 0.249 12 N C -1.277 173.921 175.510 -0.520 0.000 1.060 12 N CA 0.252 53.073 53.050 -0.382 0.000 0.825 12 N CB -0.402 38.019 38.487 -0.111 0.000 1.132 12 N HN 0.562 nan 8.380 nan 0.000 0.564 13 E N -0.148 119.715 120.200 -0.562 0.000 2.133 13 E HA 0.288 4.639 4.350 0.001 0.000 0.274 13 E C -0.383 175.922 176.600 -0.492 0.000 0.930 13 E CA -0.308 55.876 56.400 -0.360 0.000 0.770 13 E CB 0.597 30.200 29.700 -0.162 0.000 1.104 13 E HN 0.230 nan 8.360 nan 0.000 0.403 14 F N 1.692 121.661 119.950 0.033 0.000 2.683 14 F HA 0.263 4.790 4.527 0.001 0.000 0.306 14 F C 1.095 176.921 175.800 0.042 0.000 1.102 14 F CA -0.340 57.682 58.000 0.036 0.000 1.244 14 F CB 0.714 39.732 39.000 0.031 0.000 1.029 14 F HN -0.028 nan 8.300 nan 0.000 0.545 15 R N 0.542 121.141 120.500 0.165 0.000 2.549 15 R HA 0.613 4.954 4.340 0.001 0.000 0.267 15 R C -0.809 175.553 176.300 0.103 0.000 1.045 15 R CA -0.699 55.477 56.100 0.128 0.000 1.115 15 R CB 2.349 32.718 30.300 0.115 0.000 1.121 15 R HN -0.029 nan 8.270 nan 0.000 0.543 16 V N 0.587 120.551 119.914 0.084 0.000 2.735 16 V HA 0.407 4.528 4.120 0.001 0.000 0.310 16 V C 0.491 176.611 176.094 0.043 0.000 1.061 16 V CA -0.293 62.053 62.300 0.077 0.000 0.913 16 V CB 1.798 33.709 31.823 0.146 0.000 1.005 16 V HN 0.936 nan 8.190 nan 0.000 0.428 17 A N 5.699 128.533 122.820 0.022 0.000 2.248 17 A HA 0.313 4.634 4.320 0.001 0.000 0.210 17 A C 0.403 177.980 177.584 -0.011 0.000 1.174 17 A CA 1.079 53.124 52.037 0.013 0.000 0.750 17 A CB -0.447 18.558 19.000 0.008 0.000 0.780 17 A HN 0.923 nan 8.150 nan 0.000 0.478 18 I N -1.239 119.331 120.570 -0.001 0.000 2.841 18 I HA 0.392 4.563 4.170 0.001 0.000 0.298 18 I C -0.166 176.050 176.117 0.166 0.000 1.304 18 I CA 0.044 61.359 61.300 0.025 0.000 1.019 18 I CB 2.191 40.175 38.000 -0.028 0.000 1.282 18 I HN 0.120 nan 8.210 nan 0.000 0.432 19 T N 2.897 117.521 114.554 0.116 0.000 2.950 19 T HA 0.589 4.939 4.350 0.001 0.000 0.288 19 T C -2.378 172.469 174.700 0.246 0.000 1.035 19 T CA -1.940 60.214 62.100 0.089 0.000 1.028 19 T CB 1.660 70.377 68.868 -0.251 0.000 1.109 19 T HN 0.366 nan 8.240 nan 0.000 0.514 20 P HA -0.056 nan 4.420 nan 0.000 0.220 20 P C 1.383 178.771 177.300 0.147 0.000 1.144 20 P CA 1.223 64.416 63.100 0.155 0.000 0.800 20 P CB -0.189 31.518 31.700 0.013 0.000 0.772 21 A N -0.440 122.468 122.820 0.145 0.000 1.897 21 A HA 0.027 4.347 4.320 0.001 0.000 0.215 21 A C 2.449 180.095 177.584 0.103 0.000 1.181 21 A CA 1.793 53.902 52.037 0.120 0.000 0.620 21 A CB -1.675 17.409 19.000 0.139 0.000 0.821 21 A HN 0.273 nan 8.150 nan 0.000 0.443 22 G N -0.193 108.671 108.800 0.106 0.000 2.394 22 G HA2 -0.042 3.919 3.960 0.001 0.000 0.215 22 G HA3 -0.042 3.919 3.960 0.001 0.000 0.215 22 G C 1.396 176.347 174.900 0.086 0.000 1.165 22 G CA 1.347 46.498 45.100 0.085 0.000 0.784 22 G HN 1.023 nan 8.290 nan 0.000 0.535 23 V N -1.818 118.164 119.914 0.113 0.000 3.541 23 V HA 0.544 4.664 4.120 0.001 0.000 0.272 23 V C 1.828 177.980 176.094 0.096 0.000 1.215 23 V CA 1.346 63.705 62.300 0.099 0.000 1.176 23 V CB -0.277 31.632 31.823 0.144 0.000 0.854 23 V HN 0.369 nan 8.190 nan 0.000 0.496 24 A N -0.059 122.815 122.820 0.090 0.000 2.226 24 A HA 0.352 4.672 4.320 0.001 0.000 0.207 24 A C 1.923 179.541 177.584 0.057 0.000 1.293 24 A CA 0.656 52.736 52.037 0.072 0.000 0.968 24 A CB 0.194 19.236 19.000 0.071 0.000 1.044 24 A HN 0.474 nan 8.150 nan 0.000 0.493 25 E N 0.142 120.379 120.200 0.061 0.000 2.318 25 E HA 0.152 4.503 4.350 0.001 0.000 0.193 25 E C 1.592 178.230 176.600 0.063 0.000 0.998 25 E CA 0.596 57.027 56.400 0.051 0.000 0.859 25 E CB -0.223 29.507 29.700 0.050 0.000 0.812 25 E HN 0.555 nan 8.360 nan 0.000 0.492 26 L N -0.383 120.894 121.223 0.090 0.000 2.127 26 L HA -0.020 4.321 4.340 0.001 0.000 0.203 26 L C 2.110 179.057 176.870 0.127 0.000 1.080 26 L CA 1.380 56.321 54.840 0.167 0.000 0.768 26 L CB -0.380 41.765 42.059 0.144 0.000 0.924 26 L HN 0.076 nan 8.230 nan 0.000 0.444 27 T N -0.527 114.074 114.554 0.078 0.000 2.929 27 T HA -0.115 4.236 4.350 0.001 0.000 0.271 27 T C 1.862 176.561 174.700 -0.001 0.000 1.085 27 T CA 0.904 63.030 62.100 0.044 0.000 1.125 27 T CB -0.122 68.772 68.868 0.043 0.000 0.874 27 T HN 0.153 nan 8.240 nan 0.000 0.494 28 R N 0.888 121.386 120.500 -0.004 0.000 2.276 28 R HA 0.209 4.549 4.340 0.001 0.000 0.196 28 R C 1.474 177.731 176.300 -0.072 0.000 0.961 28 R CA 0.338 56.422 56.100 -0.026 0.000 1.024 28 R CB -0.052 30.244 30.300 -0.006 0.000 0.940 28 R HN 0.367 nan 8.270 nan 0.000 0.480 29 R N 0.004 120.428 120.500 -0.126 0.000 2.552 29 R HA 0.185 4.525 4.340 0.001 0.000 0.314 29 R C 0.144 176.157 176.300 -0.479 0.000 1.041 29 R CA 0.391 56.346 56.100 -0.242 0.000 1.076 29 R CB 0.699 30.881 30.300 -0.198 0.000 1.290 29 R HN 0.189 nan 8.270 nan 0.000 0.563 30 G N 1.819 110.421 108.800 -0.329 0.000 2.248 30 G HA2 -0.220 3.741 3.960 0.001 0.000 0.263 30 G HA3 -0.220 3.741 3.960 0.001 0.000 0.263 30 G C -0.564 174.133 174.900 -0.338 0.000 1.082 30 G CA -0.275 44.650 45.100 -0.291 0.000 0.863 30 G HN 0.384 nan 8.290 nan 0.000 0.495 31 H N -0.274 118.784 119.070 -0.020 0.000 2.572 31 H HA 0.541 5.097 4.556 0.001 0.000 0.359 31 H C -0.237 175.081 175.328 -0.017 0.000 1.134 31 H CA -0.843 55.192 56.048 -0.022 0.000 1.187 31 H CB 1.688 31.434 29.762 -0.026 0.000 1.597 31 H HN 0.357 nan 8.280 nan 0.000 0.524 32 E N 1.529 121.802 120.200 0.122 0.000 2.130 32 E HA 0.310 4.661 4.350 0.001 0.000 0.284 32 E C -0.506 176.111 176.600 0.028 0.000 1.018 32 E CA -0.484 55.948 56.400 0.053 0.000 0.817 32 E CB 1.334 31.053 29.700 0.033 0.000 1.078 32 E HN 0.180 nan 8.360 nan 0.000 0.396 33 V N 4.770 124.693 119.914 0.015 0.000 2.364 33 V HA 0.212 4.332 4.120 0.001 0.000 0.272 33 V C -0.515 175.548 176.094 -0.052 0.000 1.036 33 V CA -0.720 61.566 62.300 -0.024 0.000 0.880 33 V CB 0.559 32.371 31.823 -0.018 0.000 0.991 33 V HN 0.509 nan 8.190 nan 0.000 0.460 34 L N 7.025 128.201 121.223 -0.079 0.000 2.296 34 L HA 0.628 4.968 4.340 0.001 0.000 0.286 34 L C -0.275 176.506 176.870 -0.148 0.000 1.023 34 L CA 0.179 54.967 54.840 -0.088 0.000 0.812 34 L CB 1.393 43.410 42.059 -0.069 0.000 1.223 34 L HN 0.473 nan 8.230 nan 0.000 0.421 35 I N 2.396 122.869 120.570 -0.162 0.000 2.569 35 I HA 0.313 4.484 4.170 0.001 0.000 0.290 35 I C -0.210 175.823 176.117 -0.141 0.000 1.088 35 I CA -0.784 60.371 61.300 -0.243 0.000 1.047 35 I CB 2.057 39.764 38.000 -0.489 0.000 1.237 35 I HN 0.549 nan 8.210 nan 0.000 0.421 36 Q N 3.434 123.168 119.800 -0.110 0.000 2.395 36 Q HA 0.359 4.700 4.340 0.001 0.000 0.271 36 Q C 0.029 176.027 176.000 -0.003 0.000 1.026 36 Q CA -0.413 55.371 55.803 -0.032 0.000 0.900 36 Q CB 1.204 29.940 28.738 -0.002 0.000 1.266 36 Q HN 0.787 nan 8.270 nan 0.000 0.430 37 A N 2.479 125.316 122.820 0.028 0.000 2.484 37 A HA 0.426 4.747 4.320 0.001 0.000 0.268 37 A C 0.946 178.572 177.584 0.069 0.000 1.114 37 A CA 0.626 52.695 52.037 0.054 0.000 0.780 37 A CB -0.692 18.337 19.000 0.049 0.000 1.061 37 A HN 1.157 nan 8.150 nan 0.000 0.505 38 G N 0.980 109.842 108.800 0.102 0.000 2.141 38 G HA2 0.044 4.005 3.960 0.001 0.000 0.231 38 G HA3 0.044 4.005 3.960 0.001 0.000 0.231 38 G C 1.029 176.006 174.900 0.129 0.000 0.984 38 G CA 0.830 45.998 45.100 0.112 0.000 0.660 38 G HN 1.834 nan 8.290 nan 0.000 0.525 39 A N 0.125 123.024 122.820 0.131 0.000 1.851 39 A HA 0.346 4.666 4.320 0.001 0.000 0.216 39 A C 2.314 180.022 177.584 0.208 0.000 1.195 39 A CA 2.428 54.532 52.037 0.112 0.000 0.622 39 A CB -0.544 18.442 19.000 -0.023 0.000 0.831 39 A HN 1.788 nan 8.150 nan 0.000 0.444 40 G N -1.291 107.743 108.800 0.391 0.000 3.959 40 G HA2 0.364 4.324 3.960 0.001 0.000 0.298 40 G HA3 0.364 4.324 3.960 0.001 0.000 0.298 40 G C 0.615 175.609 174.900 0.155 0.000 1.211 40 G CA 0.453 45.735 45.100 0.302 0.000 1.001 40 G HN 0.575 nan 8.290 nan 0.000 0.561 41 E N 0.002 120.291 120.200 0.148 0.000 2.170 41 E HA -0.011 4.340 4.350 0.001 0.000 0.191 41 E C 2.374 179.027 176.600 0.088 0.000 0.981 41 E CA 0.610 57.068 56.400 0.096 0.000 0.830 41 E CB 0.046 29.805 29.700 0.098 0.000 0.775 41 E HN 0.373 nan 8.360 nan 0.000 0.470 42 G N 0.118 109.005 108.800 0.146 0.000 2.848 42 G HA2 -0.119 3.841 3.960 0.001 0.000 0.208 42 G HA3 -0.119 3.841 3.960 0.001 0.000 0.208 42 G C 1.013 175.965 174.900 0.087 0.000 1.152 42 G CA 0.699 45.897 45.100 0.163 0.000 0.789 42 G HN 0.266 nan 8.290 nan 0.000 0.531 43 S N -1.844 113.907 115.700 0.085 0.000 2.846 43 S HA 0.558 5.029 4.470 0.001 0.000 0.249 43 S C 1.069 175.694 174.600 0.042 0.000 1.028 43 S CA 0.732 58.971 58.200 0.064 0.000 1.043 43 S CB 0.615 63.866 63.200 0.086 0.000 0.990 43 S HN 1.436 nan 8.310 nan 0.000 0.564 44 A N 1.304 124.135 122.820 0.018 0.000 2.969 44 A HA -0.105 4.216 4.320 0.001 0.000 0.252 44 A C 0.126 177.688 177.584 -0.036 0.000 1.377 44 A CA 0.794 52.830 52.037 -0.001 0.000 0.859 44 A CB -2.391 16.613 19.000 0.007 0.000 1.077 44 A HN 0.597 nan 8.150 nan 0.000 0.671 45 I N 2.516 123.037 120.570 -0.082 0.000 2.479 45 I HA 0.217 4.388 4.170 0.001 0.000 0.279 45 I C 1.202 177.181 176.117 -0.231 0.000 1.102 45 I CA 0.604 61.745 61.300 -0.265 0.000 1.196 45 I CB -0.570 37.099 38.000 -0.552 0.000 1.427 45 I HN 0.517 nan 8.210 nan 0.000 0.503 46 T N -0.398 114.083 114.554 -0.121 0.000 2.791 46 T HA 0.052 4.403 4.350 0.001 0.000 0.323 46 T C 1.012 175.711 174.700 -0.003 0.000 1.082 46 T CA -0.293 61.789 62.100 -0.029 0.000 1.084 46 T CB 1.289 70.150 68.868 -0.011 0.000 0.992 46 T HN 0.371 nan 8.240 nan 0.000 0.547 47 D N 0.808 121.270 120.400 0.103 0.000 2.263 47 D HA -0.034 4.606 4.640 0.001 0.000 0.208 47 D C 2.278 178.649 176.300 0.119 0.000 0.971 47 D CA 1.348 55.456 54.000 0.179 0.000 0.867 47 D CB -0.695 40.188 40.800 0.139 0.000 0.929 47 D HN 0.740 nan 8.370 nan 0.000 0.492 48 A N 1.322 124.174 122.820 0.053 0.000 1.877 48 A HA -0.209 4.112 4.320 0.001 0.000 0.216 48 A C 1.847 179.444 177.584 0.021 0.000 1.186 48 A CA 1.678 53.735 52.037 0.034 0.000 0.620 48 A CB -0.345 18.663 19.000 0.013 0.000 0.822 48 A HN 0.029 nan 8.150 nan 0.000 0.443 49 D N -0.578 119.799 120.400 -0.038 0.000 2.087 49 D HA -0.144 4.497 4.640 0.001 0.000 0.192 49 D C 1.729 178.014 176.300 -0.025 0.000 0.993 49 D CA 1.303 55.245 54.000 -0.097 0.000 0.828 49 D CB -0.662 39.983 40.800 -0.258 0.000 0.968 49 D HN 0.560 nan 8.370 nan 0.000 0.448 50 F N 0.774 120.740 119.950 0.026 0.000 2.161 50 F HA -0.205 4.323 4.527 0.001 0.000 0.300 50 F C 2.387 178.199 175.800 0.019 0.000 1.089 50 F CA 0.757 58.769 58.000 0.020 0.000 1.282 50 F CB -0.026 38.982 39.000 0.014 0.000 1.010 50 F HN -0.102 nan 8.300 nan 0.000 0.485 51 K N 1.293 121.817 120.400 0.208 0.000 1.964 51 K HA -0.043 4.278 4.320 0.001 0.000 0.218 51 K C 1.257 177.910 176.600 0.088 0.000 1.043 51 K CA 1.257 57.617 56.287 0.121 0.000 0.966 51 K CB -0.600 31.953 32.500 0.089 0.000 0.739 51 K HN 0.019 nan 8.250 nan 0.000 0.443 52 A N -0.390 122.469 122.820 0.066 0.000 3.004 52 A HA 0.365 4.685 4.320 0.001 0.000 0.254 52 A C 0.501 178.116 177.584 0.052 0.000 1.857 52 A CA 0.807 52.872 52.037 0.048 0.000 1.460 52 A CB -1.068 17.951 19.000 0.032 0.000 0.963 52 A HN 0.506 nan 8.150 nan 0.000 0.624 53 A N -1.305 121.558 122.820 0.070 0.000 2.732 53 A HA 0.501 4.822 4.320 0.001 0.000 0.201 53 A C 1.308 178.937 177.584 0.076 0.000 1.390 53 A CA 0.729 52.812 52.037 0.077 0.000 1.064 53 A CB -0.239 18.826 19.000 0.109 0.000 1.348 53 A HN 2.043 nan 8.150 nan 0.000 0.565 54 G N -1.145 107.696 108.800 0.069 0.000 2.168 54 G HA2 0.300 4.261 3.960 0.001 0.000 0.197 54 G HA3 0.300 4.261 3.960 0.001 0.000 0.197 54 G C 0.350 175.282 174.900 0.054 0.000 0.997 54 G CA 0.256 45.388 45.100 0.054 0.000 0.658 54 G HN 1.755 nan 8.290 nan 0.000 0.513 55 A N 0.098 122.959 122.820 0.070 0.000 2.310 55 A HA 0.755 5.076 4.320 0.001 0.000 0.299 55 A C 0.329 177.930 177.584 0.028 0.000 1.147 55 A CA -0.278 51.784 52.037 0.041 0.000 0.818 55 A CB 0.988 20.017 19.000 0.048 0.000 1.096 55 A HN 0.237 nan 8.150 nan 0.000 0.495 56 Q N 1.881 121.681 119.800 -0.000 0.000 2.322 56 Q HA 0.270 4.610 4.340 0.001 0.000 0.256 56 Q C -1.266 174.727 176.000 -0.013 0.000 0.960 56 Q CA -0.291 55.512 55.803 0.001 0.000 0.934 56 Q CB 0.903 29.638 28.738 -0.004 0.000 1.200 56 Q HN 0.588 nan 8.270 nan 0.000 0.435 57 L N 6.003 127.231 121.223 0.008 0.000 2.288 57 L HA 0.228 4.569 4.340 0.001 0.000 0.283 57 L C 0.539 177.415 176.870 0.010 0.000 1.072 57 L CA -0.351 54.495 54.840 0.009 0.000 0.862 57 L CB -0.019 42.065 42.059 0.042 0.000 1.245 57 L HN 0.344 nan 8.230 nan 0.000 0.432 58 V N 0.786 120.700 119.914 -0.001 0.000 3.133 58 V HA 0.618 4.738 4.120 0.001 0.000 0.305 58 V C 1.401 177.507 176.094 0.021 0.000 1.084 58 V CA 0.195 62.502 62.300 0.011 0.000 1.089 58 V CB 0.757 32.586 31.823 0.009 0.000 1.073 58 V HN 0.704 nan 8.190 nan 0.000 0.477 59 G N 2.160 110.976 108.800 0.027 0.000 2.575 59 G HA2 0.104 4.064 3.960 0.001 0.000 0.215 59 G HA3 0.104 4.064 3.960 0.001 0.000 0.215 59 G C 0.717 175.639 174.900 0.037 0.000 1.262 59 G CA 1.494 46.612 45.100 0.031 0.000 0.807 59 G HN 1.347 nan 8.290 nan 0.000 0.567 60 T N -4.235 110.346 114.554 0.044 0.000 2.724 60 T HA 0.663 5.013 4.350 0.001 0.000 0.274 60 T C 1.563 176.317 174.700 0.091 0.000 0.984 60 T CA 0.536 62.671 62.100 0.059 0.000 1.024 60 T CB 1.315 70.213 68.868 0.051 0.000 1.320 60 T HN 0.502 nan 8.240 nan 0.000 0.555 61 A N 0.592 123.491 122.820 0.132 0.000 1.908 61 A HA -0.070 4.251 4.320 0.001 0.000 0.218 61 A C 1.793 179.580 177.584 0.339 0.000 1.181 61 A CA 2.377 54.575 52.037 0.269 0.000 0.627 61 A CB -1.616 17.565 19.000 0.301 0.000 0.818 61 A HN 0.922 nan 8.150 nan 0.000 0.445 62 D N -0.440 120.059 120.400 0.165 0.000 2.127 62 D HA -0.221 4.420 4.640 0.001 0.000 0.190 62 D C 2.119 178.513 176.300 0.158 0.000 1.000 62 D CA 2.044 56.118 54.000 0.123 0.000 0.839 62 D CB -0.372 40.456 40.800 0.048 0.000 0.955 62 D HN 0.542 nan 8.370 nan 0.000 0.446 63 Q N -0.051 119.815 119.800 0.110 0.000 2.152 63 Q HA -0.126 4.215 4.340 0.001 0.000 0.206 63 Q C 2.266 178.318 176.000 0.088 0.000 0.985 63 Q CA 0.915 56.767 55.803 0.082 0.000 0.863 63 Q CB -0.319 28.450 28.738 0.051 0.000 0.904 63 Q HN 0.227 nan 8.270 nan 0.000 0.422 64 V N -0.932 119.044 119.914 0.103 0.000 2.237 64 V HA -0.246 3.875 4.120 0.001 0.000 0.245 64 V C 1.673 177.782 176.094 0.025 0.000 1.046 64 V CA 1.953 64.261 62.300 0.013 0.000 1.007 64 V CB -0.825 30.951 31.823 -0.078 0.000 0.638 64 V HN 0.468 nan 8.190 nan 0.000 0.445 65 W N 0.324 121.616 121.300 -0.014 0.000 2.374 65 W HA -0.011 4.650 4.660 0.001 0.000 0.288 65 W C 2.623 179.139 176.519 -0.004 0.000 1.218 65 W CA 1.451 58.790 57.345 -0.009 0.000 1.245 65 W CB -0.969 28.488 29.460 -0.005 0.000 1.126 65 W HN 0.214 nan 8.180 nan 0.000 0.545 66 A N 0.940 123.900 122.820 0.232 0.000 1.835 66 A HA -0.234 4.087 4.320 0.001 0.000 0.215 66 A C 1.576 179.212 177.584 0.086 0.000 1.199 66 A CA 2.333 54.449 52.037 0.133 0.000 0.615 66 A CB -1.117 17.939 19.000 0.094 0.000 0.838 66 A HN 0.272 nan 8.150 nan 0.000 0.444 67 D N 0.453 120.889 120.400 0.060 0.000 2.077 67 D HA 0.212 4.853 4.640 0.001 0.000 0.196 67 D C 1.264 177.569 176.300 0.008 0.000 0.986 67 D CA 1.118 55.135 54.000 0.028 0.000 0.829 67 D CB -0.574 40.236 40.800 0.016 0.000 0.983 67 D HN 0.505 nan 8.370 nan 0.000 0.453 68 A N 1.338 124.147 122.820 -0.018 0.000 2.573 68 A HA -0.158 4.162 4.320 0.001 0.000 0.266 68 A C 0.785 178.344 177.584 -0.041 0.000 1.007 68 A CA 0.484 52.487 52.037 -0.057 0.000 0.878 68 A CB -0.051 18.874 19.000 -0.125 0.000 0.886 68 A HN 0.114 nan 8.150 nan 0.000 0.507 69 D N 0.899 121.272 120.400 -0.044 0.000 2.149 69 D HA 0.007 4.648 4.640 0.001 0.000 0.201 69 D C 0.669 176.940 176.300 -0.049 0.000 0.972 69 D CA 0.990 54.969 54.000 -0.035 0.000 0.835 69 D CB 0.115 40.894 40.800 -0.035 0.000 0.966 69 D HN 0.533 nan 8.370 nan 0.000 0.476 70 L N 1.009 122.188 121.223 -0.074 0.000 2.385 70 L HA 0.452 4.793 4.340 0.001 0.000 0.273 70 L C -1.537 175.273 176.870 -0.099 0.000 0.990 70 L CA -0.653 54.142 54.840 -0.075 0.000 0.821 70 L CB 2.222 44.236 42.059 -0.076 0.000 1.279 70 L HN -0.141 nan 8.230 nan 0.000 0.412 71 L N 5.201 126.357 121.223 -0.113 0.000 2.341 71 L HA 0.551 4.891 4.340 0.001 0.000 0.278 71 L C -1.190 175.598 176.870 -0.137 0.000 1.005 71 L CA -0.406 54.312 54.840 -0.203 0.000 0.818 71 L CB 1.709 43.550 42.059 -0.362 0.000 1.259 71 L HN 0.574 nan 8.230 nan 0.000 0.418 72 L N 5.704 126.841 121.223 -0.144 0.000 2.296 72 L HA 0.600 4.941 4.340 0.001 0.000 0.286 72 L C -0.257 176.529 176.870 -0.142 0.000 1.023 72 L CA -0.651 54.144 54.840 -0.075 0.000 0.812 72 L CB 1.205 43.261 42.059 -0.005 0.000 1.223 72 L HN 0.567 nan 8.230 nan 0.000 0.421 73 K N 1.982 122.286 120.400 -0.160 0.000 2.263 73 K HA 0.587 4.907 4.320 0.001 0.000 0.249 73 K C 0.105 176.690 176.600 -0.025 0.000 1.076 73 K CA -0.732 55.487 56.287 -0.113 0.000 0.884 73 K CB 2.431 34.856 32.500 -0.125 0.000 1.394 73 K HN 0.194 nan 8.250 nan 0.000 0.476 74 V N -0.174 119.787 119.914 0.078 0.000 2.840 74 V HA 0.117 4.237 4.120 0.001 0.000 0.234 74 V C 0.522 176.814 176.094 0.330 0.000 1.159 74 V CA 0.715 63.178 62.300 0.271 0.000 1.194 74 V CB 0.212 32.167 31.823 0.220 0.000 0.971 74 V HN 0.443 nan 8.190 nan 0.000 0.494 75 K N 1.308 121.815 120.400 0.178 0.000 2.168 75 K HA 0.335 4.656 4.320 0.001 0.000 0.239 75 K C -0.038 176.627 176.600 0.108 0.000 0.999 75 K CA -0.424 55.963 56.287 0.166 0.000 0.900 75 K CB 1.285 33.843 32.500 0.097 0.000 1.111 75 K HN 0.385 nan 8.250 nan 0.000 0.452 76 E N 1.292 121.565 120.200 0.123 0.000 2.369 76 E HA 0.261 4.611 4.350 0.001 0.000 0.255 76 E C -2.455 174.217 176.600 0.120 0.000 1.172 76 E CA -1.912 54.549 56.400 0.102 0.000 0.932 76 E CB -0.651 29.122 29.700 0.122 0.000 1.040 76 E HN 0.127 nan 8.360 nan 0.000 0.454 77 P HA 0.123 nan 4.420 nan 0.000 0.267 77 P C -0.257 177.057 177.300 0.024 0.000 1.205 77 P CA 0.138 63.332 63.100 0.157 0.000 0.765 77 P CB 0.302 32.148 31.700 0.244 0.000 0.828 78 I N 0.115 120.616 120.570 -0.115 0.000 3.223 78 I HA 0.542 4.712 4.170 0.001 0.000 0.317 78 I C 1.425 177.134 176.117 -0.680 0.000 1.050 78 I CA -0.818 60.344 61.300 -0.229 0.000 1.069 78 I CB 0.490 38.405 38.000 -0.142 0.000 1.406 78 I HN 0.257 nan 8.210 nan 0.000 0.596 79 A N 2.300 124.736 122.820 -0.639 0.000 1.870 79 A HA -0.251 4.070 4.320 0.001 0.000 0.219 79 A C 2.155 179.275 177.584 -0.773 0.000 1.224 79 A CA 2.869 54.394 52.037 -0.853 0.000 0.650 79 A CB -1.607 17.243 19.000 -0.249 0.000 0.836 79 A HN 1.098 nan 8.150 nan 0.000 0.454 80 A N -1.001 121.578 122.820 -0.402 0.000 2.264 80 A HA 0.054 4.375 4.320 0.001 0.000 0.207 80 A C 1.408 178.805 177.584 -0.312 0.000 1.196 80 A CA 1.131 53.003 52.037 -0.274 0.000 0.778 80 A CB -0.459 18.437 19.000 -0.173 0.000 0.779 80 A HN 0.690 nan 8.150 nan 0.000 0.483 81 E N -1.780 118.153 120.200 -0.445 0.000 2.526 81 E HA 0.054 4.405 4.350 0.001 0.000 0.208 81 E C 0.301 176.693 176.600 -0.347 0.000 0.997 81 E CA -0.187 55.965 56.400 -0.414 0.000 0.961 81 E CB 0.073 29.595 29.700 -0.296 0.000 1.030 81 E HN 0.689 nan 8.360 nan 0.000 0.483 82 Y N 0.708 120.902 120.300 -0.176 0.000 2.333 82 Y HA -0.045 4.506 4.550 0.001 0.000 0.290 82 Y C 2.465 178.268 175.900 -0.162 0.000 1.144 82 Y CA 1.130 59.148 58.100 -0.137 0.000 1.228 82 Y CB -0.701 37.709 38.460 -0.083 0.000 0.985 82 Y HN 0.087 nan 8.280 nan 0.000 0.542 83 G N -0.811 107.957 108.800 -0.053 0.000 2.813 83 G HA2 -0.085 3.876 3.960 0.001 0.000 0.209 83 G HA3 -0.085 3.876 3.960 0.001 0.000 0.209 83 G C 1.858 176.648 174.900 -0.183 0.000 1.150 83 G CA 0.019 45.063 45.100 -0.094 0.000 0.785 83 G HN 0.123 nan 8.290 nan 0.000 0.535 84 R N -0.087 120.191 120.500 -0.371 0.000 2.100 84 R HA 0.164 4.505 4.340 0.001 0.000 0.220 84 R C 1.052 177.252 176.300 -0.166 0.000 1.091 84 R CA -0.153 55.602 56.100 -0.574 0.000 0.986 84 R CB -0.718 28.533 30.300 -1.748 0.000 0.888 84 R HN 0.320 nan 8.270 nan 0.000 0.444 85 L N 3.293 124.486 121.223 -0.051 0.000 2.593 85 L HA -0.087 4.253 4.340 0.001 0.000 0.287 85 L C 0.338 177.284 176.870 0.128 0.000 1.243 85 L CA 0.722 55.652 54.840 0.149 0.000 0.890 85 L CB -0.026 42.102 42.059 0.114 0.000 1.134 85 L HN -0.106 nan 8.230 nan 0.000 0.502 86 R N 2.164 122.761 120.500 0.163 0.000 2.599 86 R HA 0.182 4.523 4.340 0.001 0.000 0.295 86 R C 0.686 177.071 176.300 0.141 0.000 0.963 86 R CA -0.759 55.422 56.100 0.134 0.000 0.883 86 R CB 1.122 31.501 30.300 0.131 0.000 1.171 86 R HN 0.681 nan 8.270 nan 0.000 0.450 87 H N 2.507 121.593 119.070 0.027 0.000 2.265 87 H HA -0.140 4.416 4.556 0.001 0.000 0.293 87 H C 0.912 176.257 175.328 0.029 0.000 1.089 87 H CA 1.856 57.913 56.048 0.014 0.000 1.244 87 H CB 0.330 30.098 29.762 0.010 0.000 1.355 87 H HN 0.731 nan 8.280 nan 0.000 0.485 88 G N 0.417 109.173 108.800 -0.074 0.000 3.639 88 G HA2 0.104 4.064 3.960 0.001 0.000 0.279 88 G HA3 0.104 4.064 3.960 0.001 0.000 0.279 88 G C -0.247 174.627 174.900 -0.044 0.000 1.312 88 G CA -0.320 44.694 45.100 -0.144 0.000 1.355 88 G HN 0.473 nan 8.290 nan 0.000 0.595 89 Q N 0.070 119.857 119.800 -0.023 0.000 2.377 89 Q HA 0.578 4.918 4.340 0.001 0.000 0.271 89 Q C -1.020 174.939 176.000 -0.068 0.000 1.077 89 Q CA -0.899 54.894 55.803 -0.018 0.000 0.820 89 Q CB 1.893 30.652 28.738 0.036 0.000 1.347 89 Q HN 0.173 nan 8.270 nan 0.000 0.444 90 I N 3.911 124.434 120.570 -0.078 0.000 2.330 90 I HA 0.226 4.397 4.170 0.001 0.000 0.289 90 I C -0.817 175.251 176.117 -0.082 0.000 1.001 90 I CA -0.712 60.517 61.300 -0.119 0.000 1.193 90 I CB 1.213 39.157 38.000 -0.093 0.000 1.345 90 I HN 0.461 nan 8.210 nan 0.000 0.461 91 L N 7.829 129.007 121.223 -0.074 0.000 2.289 91 L HA 0.509 4.849 4.340 0.001 0.000 0.285 91 L C -1.222 175.652 176.870 0.007 0.000 1.049 91 L CA -0.048 54.764 54.840 -0.046 0.000 0.804 91 L CB 1.081 43.126 42.059 -0.022 0.000 1.195 91 L HN 0.327 nan 8.230 nan 0.000 0.428 92 F N 4.803 124.612 119.950 -0.234 0.000 2.496 92 F HA 0.722 5.250 4.527 0.001 0.000 0.341 92 F C -0.224 175.160 175.800 -0.693 0.000 1.134 92 F CA -0.212 57.593 58.000 -0.324 0.000 0.968 92 F CB 1.298 40.228 39.000 -0.118 0.000 1.205 92 F HN 0.613 nan 8.300 nan 0.000 0.436 93 T N 4.341 118.239 114.554 -1.094 0.000 2.652 93 T HA 0.365 4.716 4.350 0.001 0.000 0.303 93 T C -1.629 172.415 174.700 -1.094 0.000 1.738 93 T CA -0.575 60.585 62.100 -1.568 0.000 0.969 93 T CB 0.062 68.595 68.868 -0.558 0.000 1.778 93 T HN 0.135 nan 8.240 nan 0.000 0.494 94 F N 2.470 122.086 119.950 -0.557 0.000 2.472 94 F HA 0.382 4.909 4.527 0.001 0.000 0.364 94 F C 1.362 176.910 175.800 -0.421 0.000 1.090 94 F CA -0.053 57.727 58.000 -0.368 0.000 1.188 94 F CB 0.590 39.503 39.000 -0.146 0.000 1.105 94 F HN 0.361 nan 8.300 nan 0.000 0.536 95 L N 2.005 123.056 121.223 -0.288 0.000 2.500 95 L HA 0.084 4.425 4.340 0.001 0.000 0.219 95 L C 0.384 177.218 176.870 -0.060 0.000 1.057 95 L CA -0.119 54.639 54.840 -0.137 0.000 0.854 95 L CB -0.368 41.647 42.059 -0.073 0.000 1.078 95 L HN 0.644 nan 8.230 nan 0.000 0.480 96 H N -0.583 118.546 119.070 0.098 0.000 2.594 96 H HA -0.204 4.353 4.556 0.001 0.000 0.316 96 H C 1.334 176.694 175.328 0.053 0.000 1.107 96 H CA 0.259 56.350 56.048 0.071 0.000 1.133 96 H CB -1.970 27.823 29.762 0.051 0.000 1.459 96 H HN 0.268 nan 8.280 nan 0.000 0.411 97 L N -0.708 120.577 121.223 0.103 0.000 2.127 97 L HA -0.175 4.165 4.340 0.001 0.000 0.211 97 L C 2.468 179.383 176.870 0.074 0.000 1.089 97 L CA 1.229 56.116 54.840 0.078 0.000 0.757 97 L CB -0.340 41.747 42.059 0.046 0.000 0.899 97 L HN 0.664 nan 8.230 nan 0.000 0.434 98 A N -0.616 122.253 122.820 0.081 0.000 2.250 98 A HA 0.273 4.594 4.320 0.001 0.000 0.208 98 A C 1.819 179.441 177.584 0.063 0.000 1.254 98 A CA 1.078 53.154 52.037 0.065 0.000 0.858 98 A CB -0.451 18.587 19.000 0.064 0.000 0.820 98 A HN 0.406 nan 8.150 nan 0.000 0.484 99 A N -1.660 121.205 122.820 0.075 0.000 2.312 99 A HA 0.508 4.829 4.320 0.001 0.000 0.215 99 A C 0.852 178.465 177.584 0.048 0.000 1.256 99 A CA 0.729 52.800 52.037 0.057 0.000 0.966 99 A CB 0.250 19.287 19.000 0.062 0.000 1.053 99 A HN 0.570 nan 8.150 nan 0.000 0.510 100 S N -0.498 115.237 115.700 0.058 0.000 2.779 100 S HA 0.409 4.880 4.470 0.001 0.000 0.293 100 S C 0.549 175.169 174.600 0.034 0.000 1.150 100 S CA -0.554 57.677 58.200 0.051 0.000 1.057 100 S CB 1.132 64.379 63.200 0.077 0.000 1.021 100 S HN 0.429 nan 8.310 nan 0.000 0.485 101 R N 3.730 124.240 120.500 0.018 0.000 2.092 101 R HA 0.001 4.341 4.340 0.001 0.000 0.231 101 R C 2.035 178.319 176.300 -0.026 0.000 1.119 101 R CA 1.744 57.844 56.100 -0.001 0.000 0.970 101 R CB -0.474 29.824 30.300 -0.003 0.000 0.864 101 R HN 0.725 nan 8.270 nan 0.000 0.440 102 A N 0.312 123.122 122.820 -0.018 0.000 1.902 102 A HA -0.204 4.117 4.320 0.001 0.000 0.217 102 A C 2.454 179.951 177.584 -0.144 0.000 1.181 102 A CA 1.528 53.525 52.037 -0.066 0.000 0.623 102 A CB -1.150 17.862 19.000 0.020 0.000 0.818 102 A HN 0.613 nan 8.150 nan 0.000 0.443 103 C N -0.839 118.457 119.300 -0.007 0.000 2.462 103 C HA -0.085 4.376 4.460 0.001 0.000 0.278 103 C C 3.020 177.984 174.990 -0.043 0.000 1.253 103 C CA 1.971 61.010 59.018 0.034 0.000 1.713 103 C CB -1.419 26.400 27.740 0.132 0.000 2.049 103 C HN 0.644 nan 8.230 nan 0.000 0.477 104 T N 0.962 115.503 114.554 -0.022 0.000 2.685 104 T HA -0.195 4.156 4.350 0.001 0.000 0.268 104 T C 1.161 175.821 174.700 -0.067 0.000 1.034 104 T CA 2.154 64.238 62.100 -0.027 0.000 1.149 104 T CB -0.527 68.335 68.868 -0.009 0.000 0.860 104 T HN 0.595 nan 8.240 nan 0.000 0.449 105 D N 1.477 121.813 120.400 -0.107 0.000 2.117 105 D HA 0.022 4.663 4.640 0.001 0.000 0.197 105 D C 2.427 178.624 176.300 -0.172 0.000 0.987 105 D CA 1.264 55.185 54.000 -0.131 0.000 0.829 105 D CB -0.688 40.025 40.800 -0.146 0.000 0.961 105 D HN 0.448 nan 8.370 nan 0.000 0.460 106 A N 0.585 123.238 122.820 -0.278 0.000 1.933 106 A HA -0.118 4.203 4.320 0.001 0.000 0.218 106 A C 2.346 179.860 177.584 -0.116 0.000 1.175 106 A CA 0.986 52.848 52.037 -0.292 0.000 0.628 106 A CB -0.724 17.925 19.000 -0.585 0.000 0.814 106 A HN 0.208 nan 8.150 nan 0.000 0.444 107 L N -1.446 119.734 121.223 -0.071 0.000 2.131 107 L HA -0.086 4.255 4.340 0.001 0.000 0.206 107 L C 2.454 179.299 176.870 -0.040 0.000 1.087 107 L CA 0.359 55.186 54.840 -0.022 0.000 0.767 107 L CB -0.417 41.640 42.059 -0.004 0.000 0.917 107 L HN 0.291 nan 8.230 nan 0.000 0.441 108 L N 0.053 121.240 121.223 -0.060 0.000 1.988 108 L HA -0.207 4.134 4.340 0.001 0.000 0.207 108 L C 2.091 178.916 176.870 -0.075 0.000 1.071 108 L CA 1.834 56.635 54.840 -0.064 0.000 0.744 108 L CB -0.782 41.239 42.059 -0.062 0.000 0.893 108 L HN 0.232 nan 8.230 nan 0.000 0.433 109 D N -1.741 118.608 120.400 -0.085 0.000 2.309 109 D HA -0.145 4.496 4.640 0.001 0.000 0.212 109 D C 2.294 178.545 176.300 -0.082 0.000 0.968 109 D CA 1.130 55.077 54.000 -0.088 0.000 0.882 109 D CB 0.019 40.762 40.800 -0.095 0.000 0.918 109 D HN 0.295 nan 8.370 nan 0.000 0.503 110 S N -0.693 114.970 115.700 -0.062 0.000 2.425 110 S HA 0.118 4.589 4.470 0.001 0.000 0.225 110 S C 1.700 176.289 174.600 -0.018 0.000 1.024 110 S CA 1.342 59.524 58.200 -0.030 0.000 0.951 110 S CB -0.099 63.105 63.200 0.006 0.000 0.796 110 S HN 0.359 nan 8.310 nan 0.000 0.498 111 G N 0.824 109.606 108.800 -0.030 0.000 2.148 111 G HA2 -0.238 3.723 3.960 0.001 0.000 0.254 111 G HA3 -0.238 3.723 3.960 0.001 0.000 0.254 111 G C 0.246 175.251 174.900 0.175 0.000 0.981 111 G CA 0.711 45.822 45.100 0.020 0.000 0.670 111 G HN 0.794 nan 8.290 nan 0.000 0.528 112 T N 0.583 115.182 114.554 0.076 0.000 2.910 112 T HA 0.523 4.873 4.350 0.001 0.000 0.293 112 T C 0.708 175.380 174.700 -0.047 0.000 1.015 112 T CA 0.836 62.960 62.100 0.040 0.000 1.094 112 T CB 0.560 69.452 68.868 0.040 0.000 0.968 112 T HN 0.254 nan 8.240 nan 0.000 0.521 113 T N 4.408 118.867 114.554 -0.160 0.000 2.794 113 T HA 0.433 4.784 4.350 0.001 0.000 0.304 113 T C 0.005 174.542 174.700 -0.272 0.000 0.973 113 T CA -0.637 61.228 62.100 -0.391 0.000 0.972 113 T CB 0.012 68.341 68.868 -0.898 0.000 0.952 113 T HN 0.693 nan 8.240 nan 0.000 0.509 114 S N 3.508 119.097 115.700 -0.185 0.000 2.501 114 S HA 0.775 5.245 4.470 0.001 0.000 0.301 114 S C -0.462 174.082 174.600 -0.095 0.000 1.096 114 S CA -1.011 57.123 58.200 -0.109 0.000 1.063 114 S CB 0.993 64.161 63.200 -0.054 0.000 1.042 114 S HN 0.576 nan 8.310 nan 0.000 0.494 115 I N 1.875 122.419 120.570 -0.043 0.000 2.418 115 I HA 0.538 4.708 4.170 0.001 0.000 0.287 115 I C 0.104 176.282 176.117 0.102 0.000 1.008 115 I CA -1.133 60.176 61.300 0.015 0.000 1.104 115 I CB 1.740 39.691 38.000 -0.081 0.000 1.264 115 I HN 0.846 nan 8.210 nan 0.000 0.438 116 A N 5.707 128.551 122.820 0.040 0.000 2.354 116 A HA 0.343 4.664 4.320 0.001 0.000 0.281 116 A C 0.631 178.222 177.584 0.013 0.000 1.174 116 A CA -0.142 51.875 52.037 -0.033 0.000 0.828 116 A CB -0.014 18.967 19.000 -0.032 0.000 1.099 116 A HN 0.845 nan 8.150 nan 0.000 0.516 117 Y N 1.060 121.190 120.300 -0.284 0.000 2.151 117 Y HA -0.263 4.288 4.550 0.001 0.000 0.284 117 Y C 2.610 178.312 175.900 -0.330 0.000 1.166 117 Y CA 1.279 59.058 58.100 -0.535 0.000 1.163 117 Y CB 0.169 37.891 38.460 -1.230 0.000 0.974 117 Y HN 0.879 nan 8.280 nan 0.000 0.511 118 E N -0.182 120.031 120.200 0.020 0.000 2.347 118 E HA -0.105 4.246 4.350 0.001 0.000 0.196 118 E C 1.153 177.807 176.600 0.089 0.000 1.008 118 E CA 1.462 57.954 56.400 0.154 0.000 0.852 118 E CB -0.505 29.370 29.700 0.291 0.000 0.783 118 E HN 0.342 nan 8.360 nan 0.000 0.505 119 T N 0.572 115.156 114.554 0.051 0.000 3.001 119 T HA 0.190 4.541 4.350 0.001 0.000 0.251 119 T C 0.695 175.414 174.700 0.031 0.000 1.040 119 T CA -0.202 61.927 62.100 0.048 0.000 0.985 119 T CB 0.485 69.383 68.868 0.051 0.000 1.011 119 T HN -0.061 nan 8.240 nan 0.000 0.509 120 V N 2.714 122.631 119.914 0.005 0.000 2.617 120 V HA 0.133 4.253 4.120 0.001 0.000 0.304 120 V C 0.085 176.167 176.094 -0.019 0.000 1.040 120 V CA 0.408 62.686 62.300 -0.036 0.000 1.149 120 V CB 0.503 32.224 31.823 -0.171 0.000 0.914 120 V HN 0.441 nan 8.190 nan 0.000 0.487 121 Q N 3.031 122.840 119.800 0.015 0.000 2.281 121 Q HA 0.417 4.757 4.340 0.001 0.000 0.263 121 Q C -0.222 175.817 176.000 0.064 0.000 0.989 121 Q CA -0.549 55.277 55.803 0.039 0.000 0.852 121 Q CB 2.093 30.855 28.738 0.041 0.000 1.337 121 Q HN 0.936 nan 8.270 nan 0.000 0.418 122 T N -0.184 114.415 114.554 0.074 0.000 2.771 122 T HA 0.575 4.926 4.350 0.001 0.000 0.290 122 T C 1.252 175.987 174.700 0.058 0.000 1.005 122 T CA 0.159 62.307 62.100 0.081 0.000 0.944 122 T CB 0.731 69.653 68.868 0.091 0.000 1.147 122 T HN 0.663 nan 8.240 nan 0.000 0.534 123 A N 1.412 124.263 122.820 0.050 0.000 1.841 123 A HA -0.108 4.213 4.320 0.001 0.000 0.216 123 A C 1.986 179.590 177.584 0.034 0.000 1.199 123 A CA 1.805 53.865 52.037 0.038 0.000 0.621 123 A CB -1.373 17.646 19.000 0.032 0.000 0.835 123 A HN 0.999 nan 8.150 nan 0.000 0.445 124 D N -0.945 119.475 120.400 0.032 0.000 2.411 124 D HA 0.070 4.711 4.640 0.001 0.000 0.226 124 D C 1.126 177.443 176.300 0.029 0.000 0.988 124 D CA 1.152 55.169 54.000 0.028 0.000 0.938 124 D CB -0.883 39.932 40.800 0.025 0.000 0.883 124 D HN 1.041 nan 8.370 nan 0.000 0.525 125 G N -0.023 108.797 108.800 0.034 0.000 2.136 125 G HA2 -0.156 3.804 3.960 0.001 0.000 0.242 125 G HA3 -0.156 3.804 3.960 0.001 0.000 0.242 125 G C 0.398 175.320 174.900 0.037 0.000 0.989 125 G CA 0.169 45.289 45.100 0.034 0.000 0.682 125 G HN 0.828 nan 8.290 nan 0.000 0.522 126 A N -0.328 122.516 122.820 0.040 0.000 2.322 126 A HA 0.762 5.083 4.320 0.001 0.000 0.269 126 A C 0.505 178.115 177.584 0.045 0.000 1.094 126 A CA -0.200 51.862 52.037 0.042 0.000 0.807 126 A CB 0.552 19.578 19.000 0.043 0.000 1.047 126 A HN 0.866 nan 8.150 nan 0.000 0.487 127 L N 3.980 125.229 121.223 0.045 0.000 2.417 127 L HA 0.263 4.604 4.340 0.001 0.000 0.258 127 L C -1.272 175.619 176.870 0.035 0.000 1.088 127 L CA -1.555 53.309 54.840 0.040 0.000 0.975 127 L CB 1.197 43.289 42.059 0.056 0.000 1.341 127 L HN 0.661 nan 8.230 nan 0.000 0.431 128 P HA -0.234 nan 4.420 nan 0.000 0.215 128 P C 1.319 178.622 177.300 0.004 0.000 1.163 128 P CA 1.647 64.773 63.100 0.042 0.000 0.894 128 P CB 0.368 32.127 31.700 0.099 0.000 0.791 129 L N -2.263 118.913 121.223 -0.078 0.000 2.478 129 L HA 0.003 4.344 4.340 0.001 0.000 0.223 129 L C 2.543 179.391 176.870 -0.036 0.000 1.140 129 L CA 0.294 55.034 54.840 -0.168 0.000 0.842 129 L CB -0.610 41.195 42.059 -0.424 0.000 0.953 129 L HN -0.029 nan 8.230 nan 0.000 0.452 130 L N -0.358 120.902 121.223 0.062 0.000 2.513 130 L HA 0.230 4.571 4.340 0.001 0.000 0.222 130 L C 2.486 179.427 176.870 0.118 0.000 1.096 130 L CA 0.888 55.833 54.840 0.175 0.000 0.857 130 L CB -0.197 41.973 42.059 0.185 0.000 1.026 130 L HN 0.074 nan 8.230 nan 0.000 0.469 131 A N 1.132 123.999 122.820 0.078 0.000 1.902 131 A HA -0.037 4.284 4.320 0.001 0.000 0.217 131 A C -0.193 177.434 177.584 0.072 0.000 1.181 131 A CA 1.687 53.765 52.037 0.069 0.000 0.623 131 A CB -1.898 17.136 19.000 0.057 0.000 0.818 131 A HN 0.430 nan 8.150 nan 0.000 0.443 132 P HA -0.149 nan 4.420 nan 0.000 0.220 132 P C 1.278 178.623 177.300 0.076 0.000 1.148 132 P CA 1.046 64.189 63.100 0.070 0.000 0.803 132 P CB -0.215 31.521 31.700 0.061 0.000 0.782 133 M N -0.492 119.161 119.600 0.088 0.000 2.319 133 M HA -0.004 4.477 4.480 0.001 0.000 0.265 133 M C 1.987 178.315 176.300 0.047 0.000 1.068 133 M CA 1.205 56.548 55.300 0.071 0.000 1.118 133 M CB -1.771 30.878 32.600 0.081 0.000 1.395 133 M HN -0.095 nan 8.290 nan 0.000 0.435 134 S N 0.521 116.254 115.700 0.055 0.000 2.461 134 S HA -0.043 4.427 4.470 0.001 0.000 0.228 134 S C 1.740 176.373 174.600 0.056 0.000 1.005 134 S CA 0.624 58.852 58.200 0.047 0.000 0.942 134 S CB 0.000 63.233 63.200 0.054 0.000 0.776 134 S HN 0.539 nan 8.310 nan 0.000 0.514 135 E N 1.010 121.251 120.200 0.068 0.000 2.028 135 E HA -0.062 4.289 4.350 0.001 0.000 0.190 135 E C 2.074 178.706 176.600 0.053 0.000 0.984 135 E CA 1.071 57.517 56.400 0.078 0.000 0.800 135 E CB -0.368 29.384 29.700 0.087 0.000 0.758 135 E HN 0.263 nan 8.360 nan 0.000 0.448 136 V N 2.087 122.030 119.914 0.048 0.000 2.261 136 V HA -0.279 3.841 4.120 0.001 0.000 0.246 136 V C 2.530 178.636 176.094 0.021 0.000 1.047 136 V CA 1.971 64.293 62.300 0.036 0.000 1.015 136 V CB -0.915 30.933 31.823 0.042 0.000 0.642 136 V HN 0.326 nan 8.190 nan 0.000 0.446 137 A N 0.487 123.316 122.820 0.016 0.000 1.986 137 A HA -0.152 4.169 4.320 0.001 0.000 0.220 137 A C 2.366 179.947 177.584 -0.006 0.000 1.171 137 A CA 2.135 54.170 52.037 -0.003 0.000 0.640 137 A CB -1.149 17.843 19.000 -0.014 0.000 0.811 137 A HN 0.568 nan 8.150 nan 0.000 0.451 138 G N -0.795 108.008 108.800 0.005 0.000 2.394 138 G HA2 -0.148 3.812 3.960 0.001 0.000 0.215 138 G HA3 -0.148 3.812 3.960 0.001 0.000 0.215 138 G C 1.751 176.639 174.900 -0.020 0.000 1.165 138 G CA 0.665 45.762 45.100 -0.004 0.000 0.784 138 G HN 0.570 nan 8.290 nan 0.000 0.535 139 R N -0.267 120.225 120.500 -0.013 0.000 2.090 139 R HA 0.187 4.528 4.340 0.001 0.000 0.228 139 R C 2.534 178.824 176.300 -0.016 0.000 1.110 139 R CA 0.400 56.487 56.100 -0.022 0.000 0.973 139 R CB -0.496 29.797 30.300 -0.011 0.000 0.869 139 R HN 0.288 nan 8.270 nan 0.000 0.440 140 L N 0.633 121.853 121.223 -0.005 0.000 2.046 140 L HA -0.172 4.168 4.340 0.001 0.000 0.208 140 L C 2.650 179.522 176.870 0.003 0.000 1.077 140 L CA 1.187 56.028 54.840 0.001 0.000 0.747 140 L CB -0.504 41.561 42.059 0.010 0.000 0.896 140 L HN 0.235 nan 8.230 nan 0.000 0.432 141 A N -0.212 122.608 122.820 -0.001 0.000 1.917 141 A HA -0.272 4.048 4.320 0.001 0.000 0.219 141 A C 2.438 180.016 177.584 -0.009 0.000 1.182 141 A CA 2.040 54.078 52.037 0.002 0.000 0.633 141 A CB -0.744 18.245 19.000 -0.019 0.000 0.819 141 A HN 0.485 nan 8.150 nan 0.000 0.448 142 A N -0.941 121.867 122.820 -0.021 0.000 1.872 142 A HA -0.157 4.163 4.320 0.001 0.000 0.214 142 A C 2.123 179.702 177.584 -0.008 0.000 1.187 142 A CA 1.477 53.500 52.037 -0.024 0.000 0.614 142 A CB -0.566 18.408 19.000 -0.043 0.000 0.826 142 A HN 0.646 nan 8.150 nan 0.000 0.442 143 Q N -0.467 119.330 119.800 -0.006 0.000 2.124 143 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 143 Q C 2.144 178.159 176.000 0.025 0.000 0.977 143 Q CA 1.654 57.462 55.803 0.008 0.000 0.850 143 Q CB -0.352 28.382 28.738 -0.006 0.000 0.901 143 Q HN 0.488 nan 8.270 nan 0.000 0.429 144 V N 0.308 120.215 119.914 -0.012 0.000 2.323 144 V HA -0.133 3.988 4.120 0.001 0.000 0.244 144 V C 2.256 178.298 176.094 -0.087 0.000 1.041 144 V CA 1.937 64.188 62.300 -0.082 0.000 1.025 144 V CB -0.994 30.760 31.823 -0.115 0.000 0.656 144 V HN 0.513 nan 8.190 nan 0.000 0.451 145 G N -0.421 108.351 108.800 -0.047 0.000 2.450 145 G HA2 -0.204 3.757 3.960 0.001 0.000 0.220 145 G HA3 -0.204 3.757 3.960 0.001 0.000 0.220 145 G C 1.672 176.588 174.900 0.028 0.000 1.130 145 G CA 1.019 46.107 45.100 -0.019 0.000 0.760 145 G HN 0.604 nan 8.290 nan 0.000 0.557 146 A N -0.605 122.241 122.820 0.043 0.000 2.014 146 A HA 0.117 4.437 4.320 0.001 0.000 0.218 146 A C 2.088 179.725 177.584 0.088 0.000 1.163 146 A CA 1.314 53.382 52.037 0.052 0.000 0.652 146 A CB -0.407 18.622 19.000 0.048 0.000 0.808 146 A HN 0.469 nan 8.150 nan 0.000 0.449 147 Y N -0.478 119.838 120.300 0.027 0.000 2.231 147 Y HA -0.089 4.461 4.550 0.001 0.000 0.294 147 Y C 2.261 178.253 175.900 0.153 0.000 1.120 147 Y CA 1.802 59.951 58.100 0.083 0.000 1.141 147 Y CB -0.136 38.390 38.460 0.110 0.000 1.022 147 Y HN 0.499 nan 8.280 nan 0.000 0.523 148 H N -0.292 118.771 119.070 -0.013 0.000 2.556 148 H HA -0.004 4.553 4.556 0.001 0.000 0.268 148 H C 1.831 177.100 175.328 -0.098 0.000 0.996 148 H CA 0.304 56.300 56.048 -0.086 0.000 1.157 148 H CB 0.186 29.905 29.762 -0.070 0.000 1.355 148 H HN 0.366 nan 8.280 nan 0.000 0.597 149 L N 0.578 121.813 121.223 0.020 0.000 2.478 149 L HA 0.017 4.358 4.340 0.001 0.000 0.223 149 L C 0.593 177.423 176.870 -0.066 0.000 1.140 149 L CA 0.133 54.965 54.840 -0.013 0.000 0.842 149 L CB 0.073 42.127 42.059 -0.007 0.000 0.953 149 L HN 0.254 nan 8.230 nan 0.000 0.452 150 M N -0.539 118.976 119.600 -0.141 0.000 2.238 150 M HA -0.033 4.448 4.480 0.001 0.000 0.350 150 M C 1.389 177.606 176.300 -0.137 0.000 1.321 150 M CA 0.007 55.206 55.300 -0.169 0.000 1.097 150 M CB 1.103 33.529 32.600 -0.291 0.000 1.713 150 M HN -0.073 nan 8.290 nan 0.000 0.455 151 R N 1.919 122.360 120.500 -0.099 0.000 2.153 151 R HA -0.178 4.163 4.340 0.001 0.000 0.252 151 R C 1.889 178.136 176.300 -0.088 0.000 1.158 151 R CA 2.670 58.724 56.100 -0.076 0.000 0.975 151 R CB -0.959 29.305 30.300 -0.060 0.000 0.871 151 R HN 0.874 nan 8.270 nan 0.000 0.450 152 T N -2.485 112.001 114.554 -0.113 0.000 3.113 152 T HA 0.017 4.368 4.350 0.001 0.000 0.263 152 T C 1.129 175.742 174.700 -0.144 0.000 1.143 152 T CA 0.517 62.548 62.100 -0.114 0.000 1.090 152 T CB 0.024 68.824 68.868 -0.113 0.000 0.922 152 T HN 0.151 nan 8.240 nan 0.000 0.521 153 Q N 0.062 119.752 119.800 -0.183 0.000 2.198 153 Q HA 0.351 4.691 4.340 0.001 0.000 0.209 153 Q C 1.633 177.539 176.000 -0.157 0.000 0.848 153 Q CA 0.566 56.229 55.803 -0.233 0.000 0.974 153 Q CB 0.760 29.282 28.738 -0.360 0.000 1.115 153 Q HN 0.732 nan 8.270 nan 0.000 0.494 154 G N 0.029 108.769 108.800 -0.100 0.000 2.284 154 G HA2 -0.264 3.697 3.960 0.001 0.000 0.230 154 G HA3 -0.264 3.697 3.960 0.001 0.000 0.230 154 G C 0.670 175.549 174.900 -0.037 0.000 1.021 154 G CA -0.090 44.976 45.100 -0.056 0.000 0.619 154 G HN 0.586 nan 8.290 nan 0.000 0.510 155 G N -0.513 108.260 108.800 -0.045 0.000 2.794 155 G HA2 0.326 4.287 3.960 0.001 0.000 0.249 155 G HA3 0.326 4.287 3.960 0.001 0.000 0.249 155 G C 0.936 175.821 174.900 -0.025 0.000 1.236 155 G CA 0.788 45.876 45.100 -0.021 0.000 0.880 155 G HN 0.577 nan 8.290 nan 0.000 0.586 156 R N -0.257 120.235 120.500 -0.014 0.000 2.096 156 R HA 0.050 4.391 4.340 0.001 0.000 0.235 156 R C 1.543 177.828 176.300 -0.025 0.000 1.127 156 R CA 1.369 57.461 56.100 -0.015 0.000 0.968 156 R CB -0.299 29.997 30.300 -0.006 0.000 0.861 156 R HN 1.273 nan 8.270 nan 0.000 0.440 157 G N -0.232 108.548 108.800 -0.033 0.000 2.455 157 G HA2 -0.119 3.842 3.960 0.001 0.000 0.169 157 G HA3 -0.119 3.842 3.960 0.001 0.000 0.169 157 G C -0.840 174.040 174.900 -0.032 0.000 1.074 157 G CA -0.215 44.861 45.100 -0.040 0.000 0.796 157 G HN 0.169 nan 8.290 nan 0.000 0.489 158 V N 0.622 120.518 119.914 -0.029 0.000 2.540 158 V HA 0.735 4.856 4.120 0.001 0.000 0.302 158 V C 0.385 176.466 176.094 -0.022 0.000 1.035 158 V CA -1.185 61.102 62.300 -0.021 0.000 0.873 158 V CB 1.834 33.648 31.823 -0.014 0.000 0.992 158 V HN 0.497 nan 8.190 nan 0.000 0.428 159 L N 5.247 126.459 121.223 -0.018 0.000 2.349 159 L HA 0.336 4.676 4.340 0.001 0.000 0.275 159 L C 1.285 178.150 176.870 -0.009 0.000 1.115 159 L CA 0.294 55.125 54.840 -0.014 0.000 0.820 159 L CB 1.098 43.150 42.059 -0.011 0.000 1.135 159 L HN 0.612 nan 8.230 nan 0.000 0.445 160 M N 3.338 122.935 119.600 -0.006 0.000 2.088 160 M HA -0.136 4.345 4.480 0.001 0.000 0.256 160 M C 1.382 177.679 176.300 -0.005 0.000 1.071 160 M CA 2.105 57.402 55.300 -0.005 0.000 1.097 160 M CB -1.435 31.163 32.600 -0.003 0.000 1.315 160 M HN 0.830 nan 8.290 nan 0.000 0.406 161 G N -1.137 107.661 108.800 -0.003 0.000 3.605 161 G HA2 0.440 4.400 3.960 0.001 0.000 0.277 161 G HA3 0.440 4.400 3.960 0.001 0.000 0.277 161 G C 0.827 175.727 174.900 0.000 0.000 1.093 161 G CA 0.353 45.452 45.100 -0.002 0.000 0.821 161 G HN 0.772 nan 8.290 nan 0.000 0.532 162 G N -0.418 108.381 108.800 -0.002 0.000 2.578 162 G HA2 0.068 4.029 3.960 0.001 0.000 0.284 162 G HA3 0.068 4.029 3.960 0.001 0.000 0.284 162 G C 0.113 175.013 174.900 -0.001 0.000 1.283 162 G CA 1.034 46.133 45.100 -0.002 0.000 0.944 162 G HN 1.665 nan 8.290 nan 0.000 0.558 163 V N -4.654 115.260 119.914 -0.000 0.000 3.120 163 V HA 0.751 4.871 4.120 0.001 0.000 0.303 163 V C -2.710 173.385 176.094 0.002 0.000 1.238 163 V CA -1.714 60.587 62.300 0.001 0.000 1.008 163 V CB 1.635 33.457 31.823 -0.001 0.000 1.064 163 V HN 0.844 nan 8.190 nan 0.000 0.434 164 P HA 0.219 nan 4.420 nan 0.000 0.261 164 P C 1.124 178.426 177.300 0.002 0.000 1.158 164 P CA 2.389 65.491 63.100 0.003 0.000 0.758 164 P CB 0.339 32.041 31.700 0.003 0.000 0.763 165 G N 1.047 109.849 108.800 0.003 0.000 2.212 165 G HA2 -0.226 3.735 3.960 0.001 0.000 0.266 165 G HA3 -0.226 3.735 3.960 0.001 0.000 0.266 165 G C 0.042 174.942 174.900 0.001 0.000 0.978 165 G CA 0.077 45.179 45.100 0.002 0.000 0.632 165 G HN 0.583 nan 8.290 nan 0.000 0.537 166 V N 0.965 120.880 119.914 0.001 0.000 2.540 166 V HA 0.498 4.619 4.120 0.001 0.000 0.302 166 V C 0.510 176.604 176.094 0.001 0.000 1.035 166 V CA -0.633 61.667 62.300 -0.000 0.000 0.873 166 V CB 1.859 33.681 31.823 -0.002 0.000 0.992 166 V HN 0.474 nan 8.190 nan 0.000 0.428 167 E N 7.256 127.456 120.200 0.000 0.000 2.529 167 E HA 0.079 4.429 4.350 0.001 0.000 0.259 167 E C -2.080 174.521 176.600 0.001 0.000 0.966 167 E CA -0.852 55.549 56.400 0.001 0.000 0.937 167 E CB 0.818 30.517 29.700 -0.001 0.000 0.923 167 E HN 0.481 nan 8.360 nan 0.000 0.468 168 P HA 0.145 nan 4.420 nan 0.000 0.276 168 P C -1.100 176.202 177.300 0.003 0.000 1.261 168 P CA -0.531 62.572 63.100 0.004 0.000 0.800 168 P CB 0.931 32.637 31.700 0.009 0.000 1.066 169 A N 0.678 123.499 122.820 0.000 0.000 2.386 169 A HA 0.163 4.484 4.320 0.001 0.000 0.248 169 A C -0.046 177.539 177.584 0.002 0.000 1.082 169 A CA -0.015 52.022 52.037 -0.001 0.000 0.789 169 A CB -0.604 18.393 19.000 -0.004 0.000 1.025 169 A HN 0.542 nan 8.150 nan 0.000 0.490 170 D N 0.894 121.294 120.400 0.001 0.000 2.412 170 D HA 0.463 5.103 4.640 0.001 0.000 0.224 170 D C -0.805 175.495 176.300 0.000 0.000 1.093 170 D CA 0.162 54.164 54.000 0.004 0.000 0.850 170 D CB 0.862 41.661 40.800 -0.001 0.000 1.046 170 D HN 0.190 nan 8.370 nan 0.000 0.507 171 V N 3.907 123.821 119.914 -0.000 0.000 2.483 171 V HA 0.482 4.603 4.120 0.001 0.000 0.295 171 V C -0.061 176.028 176.094 -0.009 0.000 1.035 171 V CA -0.782 61.511 62.300 -0.011 0.000 0.896 171 V CB 1.859 33.665 31.823 -0.028 0.000 0.986 171 V HN 0.270 nan 8.190 nan 0.000 0.447 172 V N 5.262 125.167 119.914 -0.014 0.000 2.444 172 V HA 0.473 4.594 4.120 0.001 0.000 0.294 172 V C -0.358 175.722 176.094 -0.023 0.000 1.022 172 V CA -0.560 61.733 62.300 -0.013 0.000 0.850 172 V CB 1.948 33.765 31.823 -0.010 0.000 0.992 172 V HN 0.603 nan 8.190 nan 0.000 0.426 173 V N 6.302 126.202 119.914 -0.024 0.000 2.417 173 V HA 0.506 4.627 4.120 0.001 0.000 0.291 173 V C -0.130 175.954 176.094 -0.017 0.000 1.024 173 V CA -0.439 61.844 62.300 -0.028 0.000 0.861 173 V CB 1.870 33.671 31.823 -0.037 0.000 0.985 173 V HN 0.699 nan 8.190 nan 0.000 0.436 174 I N 4.542 125.100 120.570 -0.021 0.000 2.306 174 I HA 0.732 4.902 4.170 0.001 0.000 0.288 174 I C 0.638 176.749 176.117 -0.010 0.000 1.036 174 I CA -0.108 61.182 61.300 -0.018 0.000 1.221 174 I CB 1.125 39.110 38.000 -0.025 0.000 1.385 174 I HN 0.860 nan 8.210 nan 0.000 0.472 175 G N 4.100 112.901 108.800 0.002 0.000 3.239 175 G HA2 0.156 4.117 3.960 0.001 0.000 0.666 175 G HA3 0.156 4.117 3.960 0.001 0.000 0.666 175 G C -0.214 174.709 174.900 0.039 0.000 1.313 175 G CA -0.340 44.770 45.100 0.015 0.000 1.001 175 G HN 0.783 nan 8.290 nan 0.000 0.573 176 A N 1.372 124.223 122.820 0.053 0.000 2.370 176 A HA 0.698 5.019 4.320 0.001 0.000 0.238 176 A C 1.638 179.278 177.584 0.092 0.000 1.289 176 A CA 1.330 53.418 52.037 0.085 0.000 0.885 176 A CB -0.239 18.810 19.000 0.083 0.000 0.961 176 A HN 2.075 nan 8.150 nan 0.000 0.499 177 G N -1.355 107.490 108.800 0.074 0.000 2.611 177 G HA2 0.288 4.249 3.960 0.001 0.000 0.273 177 G HA3 0.288 4.249 3.960 0.001 0.000 0.273 177 G C 0.996 175.960 174.900 0.107 0.000 1.305 177 G CA 0.563 45.705 45.100 0.071 0.000 1.010 177 G HN 0.169 nan 8.290 nan 0.000 0.509 178 T N 0.671 115.280 114.554 0.091 0.000 2.684 178 T HA -0.154 4.197 4.350 0.001 0.000 0.267 178 T C 2.765 177.555 174.700 0.150 0.000 1.036 178 T CA 2.142 64.316 62.100 0.123 0.000 1.148 178 T CB -0.400 68.520 68.868 0.086 0.000 0.863 178 T HN 0.609 nan 8.240 nan 0.000 0.436 179 A N 1.112 123.987 122.820 0.092 0.000 1.897 179 A HA 0.205 4.526 4.320 0.001 0.000 0.215 179 A C 2.633 180.250 177.584 0.055 0.000 1.181 179 A CA 1.712 53.787 52.037 0.063 0.000 0.620 179 A CB -1.264 17.753 19.000 0.028 0.000 0.821 179 A HN 0.509 nan 8.150 nan 0.000 0.443 180 G N -1.435 107.404 108.800 0.064 0.000 2.418 180 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 180 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 180 G C 1.539 176.474 174.900 0.059 0.000 1.158 180 G CA 1.279 46.406 45.100 0.045 0.000 0.771 180 G HN 0.631 nan 8.290 nan 0.000 0.545 181 Y N 1.860 122.173 120.300 0.021 0.000 2.274 181 Y HA -0.074 4.477 4.550 0.001 0.000 0.290 181 Y C 2.465 178.392 175.900 0.045 0.000 1.145 181 Y CA 1.792 59.921 58.100 0.048 0.000 1.203 181 Y CB -0.179 38.334 38.460 0.089 0.000 0.984 181 Y HN 0.169 nan 8.280 nan 0.000 0.533 182 N N 0.175 118.801 118.700 -0.123 0.000 2.250 182 N HA -0.082 4.659 4.740 0.001 0.000 0.181 182 N C 1.987 177.388 175.510 -0.183 0.000 1.017 182 N CA 1.051 53.982 53.050 -0.198 0.000 0.866 182 N CB -0.270 38.208 38.487 -0.014 0.000 0.985 182 N HN 0.486 nan 8.380 nan 0.000 0.429 183 A N 1.537 124.285 122.820 -0.120 0.000 1.873 183 A HA 0.029 4.350 4.320 0.001 0.000 0.215 183 A C 2.409 179.896 177.584 -0.161 0.000 1.186 183 A CA 1.782 53.754 52.037 -0.107 0.000 0.616 183 A CB -0.801 18.158 19.000 -0.068 0.000 0.823 183 A HN 0.296 nan 8.150 nan 0.000 0.442 184 A N 0.076 122.773 122.820 -0.205 0.000 1.908 184 A HA -0.183 4.137 4.320 0.001 0.000 0.218 184 A C 2.165 179.499 177.584 -0.417 0.000 1.181 184 A CA 2.265 54.130 52.037 -0.286 0.000 0.627 184 A CB -0.504 18.316 19.000 -0.301 0.000 0.818 184 A HN 0.586 nan 8.150 nan 0.000 0.445 185 R N -0.014 120.198 120.500 -0.480 0.000 2.082 185 R HA -0.144 4.197 4.340 0.001 0.000 0.234 185 R C 1.760 177.930 176.300 -0.215 0.000 1.136 185 R CA 2.285 58.140 56.100 -0.408 0.000 0.935 185 R CB -0.559 29.513 30.300 -0.379 0.000 0.842 185 R HN 0.394 nan 8.270 nan 0.000 0.430 186 I N 0.987 121.457 120.570 -0.167 0.000 2.202 186 I HA -0.072 4.098 4.170 0.001 0.000 0.242 186 I C 2.446 178.509 176.117 -0.089 0.000 1.091 186 I CA 1.528 62.771 61.300 -0.096 0.000 1.368 186 I CB -1.718 36.240 38.000 -0.070 0.000 1.058 186 I HN 0.408 nan 8.210 nan 0.000 0.410 187 A N 0.871 123.626 122.820 -0.109 0.000 1.940 187 A HA -0.275 4.046 4.320 0.001 0.000 0.219 187 A C 2.174 179.700 177.584 -0.096 0.000 1.176 187 A CA 2.292 54.276 52.037 -0.088 0.000 0.631 187 A CB -1.011 17.933 19.000 -0.092 0.000 0.814 187 A HN 0.494 nan 8.150 nan 0.000 0.446 188 N N -0.209 118.402 118.700 -0.148 0.000 2.216 188 N HA -0.029 4.712 4.740 0.001 0.000 0.183 188 N C 1.698 177.164 175.510 -0.075 0.000 1.017 188 N CA 1.595 54.559 53.050 -0.144 0.000 0.861 188 N CB -0.493 37.835 38.487 -0.266 0.000 0.986 188 N HN 0.294 nan 8.380 nan 0.000 0.428 189 G N -0.284 108.480 108.800 -0.059 0.000 2.471 189 G HA2 -0.134 3.826 3.960 0.001 0.000 0.219 189 G HA3 -0.134 3.826 3.960 0.001 0.000 0.219 189 G C 1.192 176.083 174.900 -0.016 0.000 1.125 189 G CA 0.309 45.397 45.100 -0.020 0.000 0.775 189 G HN 0.325 nan 8.290 nan 0.000 0.548 190 M N 0.357 119.942 119.600 -0.025 0.000 2.618 190 M HA 0.234 4.714 4.480 0.001 0.000 0.240 190 M C 1.890 178.183 176.300 -0.012 0.000 1.123 190 M CA 0.686 55.978 55.300 -0.014 0.000 1.060 190 M CB 0.464 33.056 32.600 -0.013 0.000 1.535 190 M HN 0.343 nan 8.290 nan 0.000 0.507 191 G N 0.420 109.211 108.800 -0.016 0.000 2.217 191 G HA2 -0.231 3.730 3.960 0.001 0.000 0.246 191 G HA3 -0.231 3.730 3.960 0.001 0.000 0.246 191 G C 0.315 175.208 174.900 -0.011 0.000 0.990 191 G CA -0.033 45.062 45.100 -0.009 0.000 0.627 191 G HN 0.682 nan 8.290 nan 0.000 0.522 192 A N 0.343 123.152 122.820 -0.019 0.000 2.483 192 A HA 0.549 4.870 4.320 0.001 0.000 0.238 192 A C 0.815 178.392 177.584 -0.013 0.000 1.070 192 A CA 1.422 53.449 52.037 -0.016 0.000 0.770 192 A CB 0.195 19.180 19.000 -0.025 0.000 1.008 192 A HN 0.843 nan 8.150 nan 0.000 0.497 193 T N 2.632 117.194 114.554 0.013 0.000 2.863 193 T HA 0.386 4.737 4.350 0.001 0.000 0.299 193 T C -0.048 174.687 174.700 0.058 0.000 0.973 193 T CA -0.063 62.071 62.100 0.057 0.000 0.994 193 T CB -0.347 68.567 68.868 0.076 0.000 0.961 193 T HN 0.389 nan 8.240 nan 0.000 0.552 194 V N 4.149 124.073 119.914 0.016 0.000 2.539 194 V HA 0.527 4.648 4.120 0.001 0.000 0.292 194 V C 0.488 176.608 176.094 0.044 0.000 1.045 194 V CA -0.465 61.824 62.300 -0.017 0.000 0.945 194 V CB 1.820 33.566 31.823 -0.128 0.000 0.993 194 V HN 0.816 nan 8.190 nan 0.000 0.464 195 T N 3.604 118.185 114.554 0.045 0.000 2.921 195 T HA 0.563 4.914 4.350 0.001 0.000 0.297 195 T C -0.736 173.979 174.700 0.024 0.000 1.013 195 T CA -0.392 61.757 62.100 0.081 0.000 0.990 195 T CB 1.801 70.728 68.868 0.097 0.000 1.023 195 T HN 0.322 nan 8.240 nan 0.000 0.447 196 V N 4.160 124.091 119.914 0.029 0.000 2.581 196 V HA 0.596 4.717 4.120 0.001 0.000 0.303 196 V C -0.545 175.571 176.094 0.037 0.000 1.041 196 V CA -0.827 61.486 62.300 0.020 0.000 0.907 196 V CB 1.645 33.483 31.823 0.024 0.000 0.994 196 V HN 0.698 nan 8.190 nan 0.000 0.442 197 L N 3.908 125.144 121.223 0.020 0.000 2.346 197 L HA 0.765 5.105 4.340 0.001 0.000 0.276 197 L C -0.884 175.986 176.870 -0.000 0.000 1.006 197 L CA -0.206 54.639 54.840 0.009 0.000 0.817 197 L CB 1.959 44.010 42.059 -0.013 0.000 1.272 197 L HN 0.677 nan 8.230 nan 0.000 0.421 198 D N 0.600 120.995 120.400 -0.008 0.000 2.706 198 D HA 0.287 4.928 4.640 0.001 0.000 0.227 198 D C 0.201 176.481 176.300 -0.035 0.000 1.233 198 D CA -0.571 53.423 54.000 -0.011 0.000 0.768 198 D CB 1.715 42.541 40.800 0.042 0.000 1.490 198 D HN 0.502 nan 8.370 nan 0.000 0.458 199 I N -0.254 120.275 120.570 -0.068 0.000 3.793 199 I HA 0.330 4.501 4.170 0.001 0.000 0.315 199 I C 0.080 176.336 176.117 0.232 0.000 1.275 199 I CA 0.042 61.327 61.300 -0.025 0.000 1.214 199 I CB -0.139 37.806 38.000 -0.091 0.000 1.018 199 I HN 0.117 nan 8.210 nan 0.000 0.439 200 N N 1.674 120.462 118.700 0.146 0.000 2.699 200 N HA 0.401 5.141 4.740 0.001 0.000 0.232 200 N C 0.859 176.449 175.510 0.132 0.000 1.027 200 N CA -0.366 52.758 53.050 0.124 0.000 0.920 200 N CB 0.593 39.125 38.487 0.075 0.000 1.148 200 N HN 0.239 nan 8.380 nan 0.000 0.509 201 I N 1.161 121.820 120.570 0.149 0.000 2.916 201 I HA -0.195 3.976 4.170 0.001 0.000 0.267 201 I C 1.041 177.201 176.117 0.072 0.000 1.263 201 I CA 0.676 62.045 61.300 0.115 0.000 1.471 201 I CB -0.117 37.920 38.000 0.062 0.000 1.089 201 I HN 0.594 nan 8.210 nan 0.000 0.468 202 D N 1.450 121.886 120.400 0.060 0.000 2.149 202 D HA -0.129 4.511 4.640 0.001 0.000 0.201 202 D C 1.989 178.315 176.300 0.044 0.000 0.972 202 D CA 1.049 55.074 54.000 0.042 0.000 0.835 202 D CB 0.010 40.829 40.800 0.032 0.000 0.966 202 D HN 0.409 nan 8.370 nan 0.000 0.476 203 K N 0.562 120.995 120.400 0.055 0.000 2.155 203 K HA 0.043 4.364 4.320 0.001 0.000 0.203 203 K C 2.315 178.963 176.600 0.080 0.000 1.052 203 K CA 0.267 56.589 56.287 0.058 0.000 0.948 203 K CB 0.104 32.640 32.500 0.061 0.000 0.728 203 K HN 0.100 nan 8.250 nan 0.000 0.448 204 L N 0.419 121.695 121.223 0.089 0.000 2.141 204 L HA -0.139 4.202 4.340 0.001 0.000 0.209 204 L C 2.317 179.242 176.870 0.091 0.000 1.094 204 L CA 1.211 56.111 54.840 0.100 0.000 0.763 204 L CB -0.332 41.793 42.059 0.111 0.000 0.908 204 L HN 0.164 nan 8.230 nan 0.000 0.437 205 R N 0.173 120.716 120.500 0.071 0.000 2.119 205 R HA -0.147 4.193 4.340 0.001 0.000 0.222 205 R C 2.374 178.707 176.300 0.056 0.000 1.088 205 R CA 1.244 57.378 56.100 0.058 0.000 0.984 205 R CB -0.080 30.244 30.300 0.039 0.000 0.884 205 R HN 0.546 nan 8.270 nan 0.000 0.447 206 Q N 0.081 119.912 119.800 0.052 0.000 2.245 206 Q HA -0.044 4.297 4.340 0.001 0.000 0.201 206 Q C 1.740 177.792 176.000 0.087 0.000 0.955 206 Q CA 0.999 56.823 55.803 0.035 0.000 0.870 206 Q CB -0.164 28.573 28.738 -0.003 0.000 0.945 206 Q HN 0.258 nan 8.270 nan 0.000 0.461 207 L N 0.874 122.192 121.223 0.160 0.000 2.109 207 L HA -0.103 4.238 4.340 0.001 0.000 0.207 207 L C 2.072 179.116 176.870 0.291 0.000 1.086 207 L CA 1.441 56.471 54.840 0.315 0.000 0.760 207 L CB -0.234 41.987 42.059 0.270 0.000 0.910 207 L HN 0.307 nan 8.230 nan 0.000 0.437 208 D N -0.058 120.441 120.400 0.165 0.000 2.097 208 D HA -0.181 4.460 4.640 0.001 0.000 0.197 208 D C 2.166 178.526 176.300 0.101 0.000 0.984 208 D CA 1.378 55.454 54.000 0.126 0.000 0.826 208 D CB 0.140 40.994 40.800 0.089 0.000 0.973 208 D HN 0.222 nan 8.370 nan 0.000 0.460 209 A N 0.580 123.439 122.820 0.066 0.000 1.841 209 A HA -0.224 4.097 4.320 0.001 0.000 0.216 209 A C 2.140 179.712 177.584 -0.020 0.000 1.199 209 A CA 1.930 53.980 52.037 0.020 0.000 0.621 209 A CB -0.957 18.044 19.000 0.002 0.000 0.835 209 A HN 0.369 nan 8.150 nan 0.000 0.445 210 E N -0.978 119.182 120.200 -0.066 0.000 2.035 210 E HA -0.231 4.120 4.350 0.001 0.000 0.204 210 E C 1.346 177.701 176.600 -0.408 0.000 1.025 210 E CA 1.789 58.012 56.400 -0.295 0.000 0.835 210 E CB -0.378 29.032 29.700 -0.485 0.000 0.764 210 E HN 0.718 nan 8.360 nan 0.000 0.457 211 F N -0.464 119.512 119.950 0.042 0.000 2.692 211 F HA 0.191 4.718 4.527 0.001 0.000 0.303 211 F C 0.855 176.652 175.800 -0.005 0.000 1.114 211 F CA -0.383 57.625 58.000 0.012 0.000 1.361 211 F CB -0.112 38.885 39.000 -0.005 0.000 1.063 211 F HN 0.058 nan 8.300 nan 0.000 0.550 212 C N 2.048 121.404 119.300 0.093 0.000 3.886 212 C HA -0.126 4.335 4.460 0.001 0.000 0.295 212 C C 1.781 176.812 174.990 0.069 0.000 1.411 212 C CA 0.604 59.659 59.018 0.061 0.000 2.059 212 C CB -1.792 25.968 27.740 0.033 0.000 1.329 212 C HN 1.112 nan 8.230 nan 0.000 0.670 213 G N -0.236 108.612 108.800 0.081 0.000 2.241 213 G HA2 -0.388 3.573 3.960 0.001 0.000 0.244 213 G HA3 -0.388 3.573 3.960 0.001 0.000 0.244 213 G C 0.829 175.706 174.900 -0.038 0.000 0.998 213 G CA 0.895 46.023 45.100 0.046 0.000 0.621 213 G HN 0.822 nan 8.290 nan 0.000 0.519 214 R N 0.315 120.797 120.500 -0.029 0.000 2.092 214 R HA 0.219 4.560 4.340 0.001 0.000 0.231 214 R C 1.102 177.164 176.300 -0.397 0.000 1.119 214 R CA 0.967 56.981 56.100 -0.143 0.000 0.970 214 R CB -0.169 30.113 30.300 -0.029 0.000 0.864 214 R HN 0.458 nan 8.270 nan 0.000 0.440 215 I N 2.545 122.949 120.570 -0.277 0.000 2.301 215 I HA 0.086 4.257 4.170 0.001 0.000 0.292 215 I C -0.099 175.847 176.117 -0.285 0.000 1.046 215 I CA -0.633 60.452 61.300 -0.358 0.000 1.282 215 I CB 0.888 38.650 38.000 -0.397 0.000 1.409 215 I HN 0.248 nan 8.210 nan 0.000 0.484 216 H N 4.421 123.485 119.070 -0.011 0.000 2.690 216 H HA 0.266 4.823 4.556 0.001 0.000 0.365 216 H C 0.200 175.541 175.328 0.021 0.000 1.142 216 H CA -0.031 56.025 56.048 0.014 0.000 1.417 216 H CB 0.950 30.717 29.762 0.007 0.000 1.446 216 H HN 0.514 nan 8.280 nan 0.000 0.599 217 T N 0.138 114.792 114.554 0.167 0.000 2.893 217 T HA 0.662 5.013 4.350 0.001 0.000 0.293 217 T C -0.244 174.528 174.700 0.119 0.000 1.027 217 T CA -1.163 61.010 62.100 0.120 0.000 0.988 217 T CB 2.489 71.423 68.868 0.110 0.000 1.043 217 T HN 0.377 nan 8.240 nan 0.000 0.461 218 R N 0.999 121.564 120.500 0.108 0.000 2.564 218 R HA 0.416 4.757 4.340 0.001 0.000 0.284 218 R C -1.624 174.758 176.300 0.138 0.000 1.031 218 R CA -1.011 55.158 56.100 0.115 0.000 0.904 218 R CB 1.063 31.410 30.300 0.079 0.000 1.199 218 R HN 0.849 nan 8.270 nan 0.000 0.443 219 Y N 2.099 122.427 120.300 0.048 0.000 2.717 219 Y HA -0.010 4.541 4.550 0.001 0.000 0.330 219 Y C 0.414 176.342 175.900 0.047 0.000 1.217 219 Y CA 0.708 58.835 58.100 0.044 0.000 1.506 219 Y CB 0.777 39.262 38.460 0.042 0.000 1.268 219 Y HN 0.537 nan 8.280 nan 0.000 0.561 220 S N 5.315 120.743 115.700 -0.454 0.000 2.498 220 S HA 0.217 4.688 4.470 0.001 0.000 0.314 220 S C -0.646 173.676 174.600 -0.462 0.000 1.141 220 S CA -0.601 57.386 58.200 -0.357 0.000 1.087 220 S CB -0.673 62.387 63.200 -0.233 0.000 1.178 220 S HN 0.658 nan 8.310 nan 0.000 0.533 221 S N 3.322 118.886 115.700 -0.227 0.000 2.638 221 S HA 0.605 5.075 4.470 0.001 0.000 0.298 221 S C 1.257 175.850 174.600 -0.013 0.000 1.111 221 S CA -0.490 57.655 58.200 -0.092 0.000 1.027 221 S CB 1.641 64.886 63.200 0.075 0.000 1.064 221 S HN 0.762 nan 8.310 nan 0.000 0.525 222 A N 0.314 123.151 122.820 0.028 0.000 2.119 222 A HA -0.003 4.317 4.320 0.001 0.000 0.217 222 A C 1.574 179.215 177.584 0.095 0.000 1.153 222 A CA 0.949 53.011 52.037 0.042 0.000 0.692 222 A CB -0.716 18.310 19.000 0.043 0.000 0.799 222 A HN 0.844 nan 8.150 nan 0.000 0.458 223 Y N 0.101 120.396 120.300 -0.008 0.000 2.220 223 Y HA -0.072 4.478 4.550 0.001 0.000 0.291 223 Y C 2.383 178.284 175.900 0.003 0.000 1.129 223 Y CA 1.886 59.988 58.100 0.003 0.000 1.161 223 Y CB 0.090 38.559 38.460 0.015 0.000 0.997 223 Y HN 0.269 nan 8.280 nan 0.000 0.522 224 E N 0.099 120.354 120.200 0.090 0.000 2.076 224 E HA -0.140 4.211 4.350 0.001 0.000 0.190 224 E C 2.220 178.797 176.600 -0.039 0.000 0.979 224 E CA 0.767 57.167 56.400 0.000 0.000 0.807 224 E CB -0.637 29.100 29.700 0.061 0.000 0.761 224 E HN 0.456 nan 8.360 nan 0.000 0.454 225 L N 1.962 123.173 121.223 -0.021 0.000 2.021 225 L HA -0.244 4.097 4.340 0.001 0.000 0.215 225 L C 2.321 179.169 176.870 -0.037 0.000 1.074 225 L CA 2.440 57.264 54.840 -0.027 0.000 0.760 225 L CB -0.640 41.406 42.059 -0.022 0.000 0.889 225 L HN 0.198 nan 8.230 nan 0.000 0.433 226 E N -1.255 118.914 120.200 -0.051 0.000 2.017 226 E HA -0.175 4.176 4.350 0.001 0.000 0.193 226 E C 2.128 178.670 176.600 -0.097 0.000 0.997 226 E CA 1.234 57.595 56.400 -0.066 0.000 0.804 226 E CB -0.649 29.004 29.700 -0.078 0.000 0.757 226 E HN 0.543 nan 8.360 nan 0.000 0.448 227 G N 0.588 109.289 108.800 -0.165 0.000 2.440 227 G HA2 -0.289 3.671 3.960 0.001 0.000 0.218 227 G HA3 -0.289 3.671 3.960 0.001 0.000 0.218 227 G C 1.682 176.526 174.900 -0.093 0.000 1.154 227 G CA 1.105 46.106 45.100 -0.165 0.000 0.767 227 G HN 0.451 nan 8.290 nan 0.000 0.552 228 A N 0.082 122.860 122.820 -0.070 0.000 1.877 228 A HA 0.064 4.385 4.320 0.001 0.000 0.216 228 A C 2.544 180.110 177.584 -0.030 0.000 1.186 228 A CA 1.840 53.853 52.037 -0.041 0.000 0.620 228 A CB -0.637 18.348 19.000 -0.026 0.000 0.822 228 A HN 0.282 nan 8.150 nan 0.000 0.443 229 V N -0.047 119.851 119.914 -0.027 0.000 2.809 229 V HA -0.180 3.941 4.120 0.001 0.000 0.256 229 V C 2.340 178.429 176.094 -0.009 0.000 1.080 229 V CA 1.969 64.262 62.300 -0.011 0.000 1.102 229 V CB -0.554 31.268 31.823 -0.002 0.000 0.705 229 V HN 0.503 nan 8.190 nan 0.000 0.475 230 K N -0.255 120.130 120.400 -0.026 0.000 2.103 230 K HA -0.074 4.247 4.320 0.001 0.000 0.204 230 K C 2.273 178.861 176.600 -0.020 0.000 1.052 230 K CA 0.841 57.113 56.287 -0.025 0.000 0.945 230 K CB -0.012 32.461 32.500 -0.044 0.000 0.722 230 K HN 0.185 nan 8.250 nan 0.000 0.443 231 R N 0.284 120.769 120.500 -0.025 0.000 2.246 231 R HA 0.195 4.536 4.340 0.001 0.000 0.199 231 R C 0.369 176.661 176.300 -0.013 0.000 0.984 231 R CA 0.100 56.187 56.100 -0.022 0.000 1.015 231 R CB -0.296 29.986 30.300 -0.030 0.000 0.930 231 R HN 0.113 nan 8.270 nan 0.000 0.475 232 A N 0.429 123.243 122.820 -0.009 0.000 2.366 232 A HA 0.109 4.430 4.320 0.001 0.000 0.250 232 A C 0.376 177.963 177.584 0.004 0.000 1.099 232 A CA 0.132 52.167 52.037 -0.002 0.000 0.794 232 A CB 0.285 19.284 19.000 -0.001 0.000 1.056 232 A HN 0.162 nan 8.150 nan 0.000 0.499 233 D N -1.304 119.099 120.400 0.004 0.000 2.597 233 D HA 0.178 4.819 4.640 0.001 0.000 0.261 233 D C -0.183 176.125 176.300 0.013 0.000 1.023 233 D CA 0.507 54.511 54.000 0.008 0.000 0.927 233 D CB 0.400 41.202 40.800 0.002 0.000 1.168 233 D HN 0.308 nan 8.370 nan 0.000 0.491 234 L N 2.007 123.233 121.223 0.006 0.000 2.409 234 L HA 0.374 4.715 4.340 0.001 0.000 0.272 234 L C -1.282 175.583 176.870 -0.008 0.000 0.980 234 L CA -0.708 54.134 54.840 0.004 0.000 0.826 234 L CB 2.106 44.164 42.059 -0.002 0.000 1.268 234 L HN -0.221 nan 8.230 nan 0.000 0.407 235 V N 3.419 123.325 119.914 -0.014 0.000 2.495 235 V HA 0.612 4.733 4.120 0.001 0.000 0.298 235 V C -0.479 175.583 176.094 -0.053 0.000 1.031 235 V CA -0.494 61.790 62.300 -0.028 0.000 0.871 235 V CB 1.868 33.679 31.823 -0.020 0.000 0.988 235 V HN 0.623 nan 8.190 nan 0.000 0.432 236 I N 5.031 125.570 120.570 -0.051 0.000 2.355 236 I HA 0.518 4.689 4.170 0.001 0.000 0.288 236 I C 0.984 177.063 176.117 -0.063 0.000 0.999 236 I CA -0.484 60.780 61.300 -0.061 0.000 1.163 236 I CB 1.719 39.690 38.000 -0.049 0.000 1.316 236 I HN 0.883 nan 8.210 nan 0.000 0.454 237 G N 5.007 113.755 108.800 -0.086 0.000 2.621 237 G HA2 0.413 4.374 3.960 0.001 0.000 0.306 237 G HA3 0.413 4.374 3.960 0.001 0.000 0.306 237 G C 0.434 175.299 174.900 -0.059 0.000 0.893 237 G CA -0.265 44.789 45.100 -0.076 0.000 1.486 237 G HN 0.797 nan 8.290 nan 0.000 0.477 238 A N 2.934 125.732 122.820 -0.038 0.000 3.003 238 A HA 0.627 4.948 4.320 0.001 0.000 0.301 238 A C 0.075 177.653 177.584 -0.010 0.000 1.280 238 A CA -0.442 51.582 52.037 -0.021 0.000 0.973 238 A CB 0.229 19.224 19.000 -0.008 0.000 1.110 238 A HN 0.869 nan 8.150 nan 0.000 0.590 259 K N 2.519 122.928 120.400 0.014 0.000 2.494 259 K HA 0.290 4.611 4.320 0.001 0.000 0.273 259 K C -2.292 174.314 176.600 0.011 0.000 0.970 259 K CA -0.873 55.418 56.287 0.007 0.000 0.963 259 K CB -0.192 32.309 32.500 0.001 0.000 0.913 259 K HN 0.249 nan 8.250 nan 0.000 0.502 260 P HA -0.085 nan 4.420 nan 0.000 0.258 260 P C 0.586 177.890 177.300 0.007 0.000 1.172 260 P CA 1.194 64.296 63.100 0.002 0.000 0.762 260 P CB 0.434 32.131 31.700 -0.004 0.000 0.764 261 G N 2.074 110.882 108.800 0.013 0.000 2.195 261 G HA2 -0.184 3.777 3.960 0.001 0.000 0.246 261 G HA3 -0.184 3.777 3.960 0.001 0.000 0.246 261 G C 0.418 175.337 174.900 0.032 0.000 0.984 261 G CA 0.101 45.210 45.100 0.016 0.000 0.633 261 G HN 0.897 nan 8.290 nan 0.000 0.525 262 A N -0.294 122.552 122.820 0.042 0.000 2.466 262 A HA 0.611 4.932 4.320 0.001 0.000 0.238 262 A C 0.473 178.111 177.584 0.091 0.000 1.074 262 A CA 0.763 52.832 52.037 0.054 0.000 0.774 262 A CB 0.819 19.852 19.000 0.054 0.000 1.015 262 A HN 1.199 nan 8.150 nan 0.000 0.498 263 V N 3.502 123.464 119.914 0.079 0.000 2.417 263 V HA 0.402 4.522 4.120 0.001 0.000 0.291 263 V C -0.266 175.863 176.094 0.058 0.000 1.024 263 V CA -0.630 61.729 62.300 0.098 0.000 0.861 263 V CB 1.426 33.294 31.823 0.076 0.000 0.985 263 V HN 0.785 nan 8.190 nan 0.000 0.436 264 L N 7.091 128.335 121.223 0.036 0.000 2.319 264 L HA 0.686 5.027 4.340 0.001 0.000 0.281 264 L C -0.927 175.783 176.870 -0.266 0.000 1.005 264 L CA -0.241 54.499 54.840 -0.167 0.000 0.828 264 L CB 1.772 43.626 42.059 -0.341 0.000 1.227 264 L HN 0.452 nan 8.230 nan 0.000 0.415 265 V N 4.329 124.147 119.914 -0.160 0.000 2.435 265 V HA 0.429 4.549 4.120 0.001 0.000 0.290 265 V C -0.423 175.562 176.094 -0.183 0.000 1.030 265 V CA -0.630 61.611 62.300 -0.099 0.000 0.881 265 V CB 1.691 33.513 31.823 -0.001 0.000 0.983 265 V HN 0.715 nan 8.190 nan 0.000 0.445 266 D N 4.073 124.337 120.400 -0.226 0.000 2.408 266 D HA 0.428 5.069 4.640 0.001 0.000 0.243 266 D C -0.799 175.394 176.300 -0.179 0.000 1.075 266 D CA -0.371 53.505 54.000 -0.205 0.000 0.832 266 D CB 1.829 42.488 40.800 -0.235 0.000 1.162 266 D HN 0.620 nan 8.370 nan 0.000 0.515 267 I N 2.271 122.763 120.570 -0.131 0.000 2.362 267 I HA 0.741 4.912 4.170 0.001 0.000 0.289 267 I C -1.099 174.963 176.117 -0.092 0.000 0.994 267 I CA -0.337 60.892 61.300 -0.118 0.000 1.158 267 I CB 1.123 39.072 38.000 -0.086 0.000 1.315 267 I HN 0.417 nan 8.210 nan 0.000 0.451 295 F N 3.416 123.428 119.950 0.103 0.000 2.661 295 F HA 0.792 5.320 4.527 0.001 0.000 0.347 295 F C -0.993 174.959 175.800 0.254 0.000 1.086 295 F CA -0.719 57.362 58.000 0.135 0.000 1.016 295 F CB 1.938 40.994 39.000 0.094 0.000 1.368 295 F HN 0.382 nan 8.300 nan 0.000 0.505 296 Y N 1.024 121.351 120.300 0.045 0.000 2.318 296 Y HA 0.445 4.996 4.550 0.001 0.000 0.317 296 Y C -1.389 174.461 175.900 -0.085 0.000 1.290 296 Y CA -1.351 56.751 58.100 0.004 0.000 1.177 296 Y CB 0.348 38.788 38.460 -0.034 0.000 1.307 296 Y HN 0.689 nan 8.280 nan 0.000 0.428 302 P HA 0.127 nan 4.420 nan 0.000 0.231 302 P C 0.682 178.012 177.300 0.050 0.000 1.158 302 P CA 1.644 64.755 63.100 0.018 0.000 0.763 302 P CB -0.069 31.638 31.700 0.011 0.000 0.805 303 A N -1.051 121.801 122.820 0.054 0.000 2.238 303 A HA 0.022 4.343 4.320 0.001 0.000 0.208 303 A C 2.081 179.772 177.584 0.178 0.000 1.177 303 A CA 0.843 52.948 52.037 0.113 0.000 0.804 303 A CB -0.844 18.203 19.000 0.079 0.000 0.823 303 A HN 0.078 nan 8.150 nan 0.000 0.482 304 S N -0.433 115.337 115.700 0.117 0.000 2.406 304 S HA -0.014 4.456 4.470 0.001 0.000 0.228 304 S C 0.965 175.600 174.600 0.058 0.000 1.020 304 S CA 1.201 59.464 58.200 0.104 0.000 0.965 304 S CB -0.111 63.130 63.200 0.069 0.000 0.798 304 S HN 0.845 nan 8.310 nan 0.000 0.488 305 V N -0.142 119.806 119.914 0.056 0.000 2.326 305 V HA 0.372 4.493 4.120 0.001 0.000 0.254 305 V C -1.924 174.208 176.094 0.064 0.000 1.022 305 V CA -1.777 60.544 62.300 0.035 0.000 1.074 305 V CB 0.637 32.476 31.823 0.026 0.000 1.305 305 V HN 0.034 nan 8.190 nan 0.000 0.506 306 P HA -0.190 nan 4.420 nan 0.000 0.216 306 P C 1.556 178.916 177.300 0.100 0.000 1.150 306 P CA 1.339 64.507 63.100 0.114 0.000 0.837 306 P CB 0.440 32.242 31.700 0.171 0.000 0.786 307 K N -0.119 120.331 120.400 0.082 0.000 2.103 307 K HA -0.080 4.241 4.320 0.001 0.000 0.207 307 K C 1.988 178.702 176.600 0.190 0.000 1.048 307 K CA 1.650 58.010 56.287 0.121 0.000 0.930 307 K CB -0.997 31.544 32.500 0.068 0.000 0.716 307 K HN 0.126 nan 8.250 nan 0.000 0.444 308 T N 0.411 115.042 114.554 0.128 0.000 2.735 308 T HA -0.074 4.276 4.350 0.001 0.000 0.256 308 T C 1.866 176.662 174.700 0.160 0.000 1.042 308 T CA 1.773 63.953 62.100 0.132 0.000 1.147 308 T CB -0.298 68.614 68.868 0.072 0.000 0.865 308 T HN 0.427 nan 8.240 nan 0.000 0.421 309 S N 1.198 116.968 115.700 0.116 0.000 2.500 309 S HA -0.099 4.371 4.470 0.001 0.000 0.239 309 S C 1.985 176.640 174.600 0.092 0.000 0.989 309 S CA 1.095 59.357 58.200 0.103 0.000 0.951 309 S CB -0.913 62.339 63.200 0.086 0.000 0.759 309 S HN 0.379 nan 8.310 nan 0.000 0.523 310 T N 1.176 115.775 114.554 0.075 0.000 2.737 310 T HA 0.013 4.364 4.350 0.001 0.000 0.265 310 T C 1.298 175.934 174.700 -0.108 0.000 1.038 310 T CA 1.396 63.474 62.100 -0.037 0.000 1.144 310 T CB -0.453 68.335 68.868 -0.133 0.000 0.866 310 T HN 0.541 nan 8.240 nan 0.000 0.434 311 Y N 1.452 121.774 120.300 0.036 0.000 2.200 311 Y HA 0.034 4.585 4.550 0.001 0.000 0.290 311 Y C 2.703 178.614 175.900 0.018 0.000 1.137 311 Y CA 0.722 58.837 58.100 0.025 0.000 1.163 311 Y CB -0.783 37.687 38.460 0.018 0.000 0.988 311 Y HN 0.179 nan 8.280 nan 0.000 0.518 312 A N -0.115 122.811 122.820 0.176 0.000 1.883 312 A HA -0.223 4.097 4.320 0.001 0.000 0.217 312 A C 2.186 179.800 177.584 0.051 0.000 1.186 312 A CA 2.029 54.129 52.037 0.105 0.000 0.624 312 A CB -1.088 17.969 19.000 0.095 0.000 0.822 312 A HN 0.434 nan 8.150 nan 0.000 0.444 313 L N 0.190 121.427 121.223 0.024 0.000 2.044 313 L HA -0.059 4.282 4.340 0.001 0.000 0.205 313 L C 2.627 179.415 176.870 -0.136 0.000 1.075 313 L CA 2.952 57.759 54.840 -0.055 0.000 0.747 313 L CB -1.051 40.994 42.059 -0.023 0.000 0.903 313 L HN 0.525 nan 8.230 nan 0.000 0.435 314 T N -3.587 110.907 114.554 -0.099 0.000 3.072 314 T HA -0.058 4.293 4.350 0.001 0.000 0.266 314 T C 1.659 176.340 174.700 -0.033 0.000 1.127 314 T CA 0.976 63.014 62.100 -0.103 0.000 1.107 314 T CB -0.598 68.212 68.868 -0.097 0.000 0.910 314 T HN 0.307 nan 8.240 nan 0.000 0.513 315 N N 1.471 120.179 118.700 0.013 0.000 2.409 315 N HA 0.244 4.985 4.740 0.001 0.000 0.179 315 N C 1.968 177.501 175.510 0.037 0.000 1.032 315 N CA 1.088 54.170 53.050 0.053 0.000 0.898 315 N CB -0.253 38.290 38.487 0.092 0.000 0.971 315 N HN 0.634 nan 8.380 nan 0.000 0.441 316 A N -0.299 122.527 122.820 0.010 0.000 1.943 316 A HA 0.058 4.379 4.320 0.001 0.000 0.213 316 A C 2.278 179.913 177.584 0.086 0.000 1.181 316 A CA 1.083 53.143 52.037 0.039 0.000 0.653 316 A CB -0.653 18.346 19.000 -0.003 0.000 0.833 316 A HN 0.154 nan 8.150 nan 0.000 0.451 317 T N -0.110 114.405 114.554 -0.065 0.000 2.777 317 T HA -0.159 4.192 4.350 0.001 0.000 0.266 317 T C 1.913 176.712 174.700 0.164 0.000 1.040 317 T CA 1.586 63.638 62.100 -0.081 0.000 1.141 317 T CB -0.341 68.244 68.868 -0.472 0.000 0.868 317 T HN 0.463 nan 8.240 nan 0.000 0.444 318 M N 1.556 121.201 119.600 0.076 0.000 2.147 318 M HA -0.164 4.316 4.480 0.001 0.000 0.253 318 M C -0.915 175.436 176.300 0.085 0.000 1.075 318 M CA 2.269 57.619 55.300 0.083 0.000 1.085 318 M CB -0.926 31.705 32.600 0.052 0.000 1.305 318 M HN 0.136 nan 8.290 nan 0.000 0.409 319 P HA -0.172 nan 4.420 nan 0.000 0.218 319 P C 0.762 177.974 177.300 -0.146 0.000 1.148 319 P CA 1.750 64.780 63.100 -0.116 0.000 0.822 319 P CB -0.394 31.149 31.700 -0.261 0.000 0.784 320 Y N -0.323 120.049 120.300 0.120 0.000 2.243 320 Y HA -0.074 4.477 4.550 0.001 0.000 0.293 320 Y C 2.681 178.669 175.900 0.148 0.000 1.124 320 Y CA 0.492 58.685 58.100 0.155 0.000 1.159 320 Y CB -1.455 37.183 38.460 0.296 0.000 1.008 320 Y HN -0.301 nan 8.280 nan 0.000 0.527 321 V N 0.433 120.593 119.914 0.411 0.000 2.469 321 V HA -0.309 3.812 4.120 0.001 0.000 0.251 321 V C 2.157 178.312 176.094 0.102 0.000 1.064 321 V CA 1.674 64.144 62.300 0.282 0.000 1.066 321 V CB -0.735 31.234 31.823 0.244 0.000 0.667 321 V HN 0.411 nan 8.190 nan 0.000 0.461 322 L N -0.638 120.634 121.223 0.081 0.000 2.023 322 L HA -0.135 4.205 4.340 0.001 0.000 0.205 322 L C 2.586 179.458 176.870 0.003 0.000 1.073 322 L CA 1.495 56.354 54.840 0.030 0.000 0.745 322 L CB -0.510 41.564 42.059 0.026 0.000 0.900 322 L HN 0.257 nan 8.230 nan 0.000 0.435 323 E N 0.252 120.473 120.200 0.035 0.000 2.209 323 E HA -0.187 4.164 4.350 0.001 0.000 0.196 323 E C 2.109 178.744 176.600 0.059 0.000 0.993 323 E CA 1.058 57.517 56.400 0.098 0.000 0.819 323 E CB -0.079 29.676 29.700 0.091 0.000 0.745 323 E HN 0.366 nan 8.360 nan 0.000 0.477 324 L N -1.081 120.139 121.223 -0.005 0.000 2.127 324 L HA 0.057 4.398 4.340 0.001 0.000 0.203 324 L C 2.278 179.087 176.870 -0.102 0.000 1.080 324 L CA 0.893 55.700 54.840 -0.056 0.000 0.768 324 L CB -0.300 41.685 42.059 -0.122 0.000 0.924 324 L HN 0.118 nan 8.230 nan 0.000 0.444 325 A N -0.441 122.288 122.820 -0.151 0.000 2.066 325 A HA -0.145 4.175 4.320 0.001 0.000 0.218 325 A C 1.756 179.183 177.584 -0.262 0.000 1.157 325 A CA 1.482 53.318 52.037 -0.336 0.000 0.670 325 A CB -0.259 18.436 19.000 -0.508 0.000 0.804 325 A HN 0.349 nan 8.150 nan 0.000 0.453 326 D N -1.268 119.026 120.400 -0.176 0.000 2.259 326 D HA -0.008 4.633 4.640 0.001 0.000 0.216 326 D C 1.159 177.209 176.300 -0.417 0.000 0.961 326 D CA 1.041 54.866 54.000 -0.291 0.000 0.878 326 D CB -0.265 40.157 40.800 -0.631 0.000 1.009 326 D HN 0.616 nan 8.370 nan 0.000 0.490 327 H N -0.346 118.719 119.070 -0.008 0.000 2.827 327 H HA 0.429 4.985 4.556 0.001 0.000 0.269 327 H C 1.200 176.475 175.328 -0.088 0.000 1.031 327 H CA 0.648 56.669 56.048 -0.046 0.000 1.202 327 H CB 1.489 31.216 29.762 -0.059 0.000 1.511 327 H HN 0.123 nan 8.280 nan 0.000 0.517 328 G N 1.379 110.175 108.800 -0.006 0.000 2.699 328 G HA2 -0.223 3.737 3.960 0.001 0.000 0.686 328 G HA3 -0.223 3.737 3.960 0.001 0.000 0.686 328 G C 0.713 175.573 174.900 -0.066 0.000 1.301 328 G CA -0.214 44.857 45.100 -0.048 0.000 0.816 328 G HN 0.405 nan 8.290 nan 0.000 0.595 329 W N 1.246 122.473 121.300 -0.122 0.000 2.392 329 W HA -0.113 4.548 4.660 0.001 0.000 0.279 329 W C 1.983 178.428 176.519 -0.123 0.000 1.225 329 W CA 1.543 58.797 57.345 -0.152 0.000 1.233 329 W CB -0.693 28.647 29.460 -0.200 0.000 1.122 329 W HN 0.881 nan 8.180 nan 0.000 0.561 330 R N 1.379 121.170 120.500 -1.180 0.000 2.057 330 R HA 0.045 4.386 4.340 0.001 0.000 0.229 330 R C 2.562 178.560 176.300 -0.503 0.000 1.136 330 R CA 1.556 56.951 56.100 -1.175 0.000 0.952 330 R CB -1.368 28.222 30.300 -1.183 0.000 0.848 330 R HN 0.082 nan 8.270 nan 0.000 0.430 331 A N 2.151 124.771 122.820 -0.334 0.000 1.832 331 A HA 0.004 4.324 4.320 0.001 0.000 0.214 331 A C 2.637 180.144 177.584 -0.129 0.000 1.200 331 A CA 1.680 53.606 52.037 -0.184 0.000 0.610 331 A CB -1.074 17.876 19.000 -0.083 0.000 0.842 331 A HN 0.485 nan 8.150 nan 0.000 0.444 332 A N -0.627 122.162 122.820 -0.051 0.000 1.863 332 A HA -0.323 3.998 4.320 0.001 0.000 0.218 332 A C 2.322 179.896 177.584 -0.017 0.000 1.233 332 A CA 2.173 54.212 52.037 0.004 0.000 0.655 332 A CB -1.637 17.383 19.000 0.034 0.000 0.839 332 A HN 0.717 nan 8.150 nan 0.000 0.454 333 C N -0.960 118.328 119.300 -0.020 0.000 2.403 333 C HA -0.084 4.376 4.460 0.001 0.000 0.282 333 C C 2.841 177.818 174.990 -0.021 0.000 1.297 333 C CA 1.464 60.490 59.018 0.012 0.000 1.785 333 C CB -1.564 26.219 27.740 0.072 0.000 1.963 333 C HN 0.828 nan 8.230 nan 0.000 0.507 334 R N 2.820 123.269 120.500 -0.084 0.000 2.064 334 R HA -0.077 4.263 4.340 0.001 0.000 0.228 334 R C 1.882 178.147 176.300 -0.059 0.000 1.144 334 R CA 2.677 58.726 56.100 -0.086 0.000 0.932 334 R CB -1.145 29.074 30.300 -0.135 0.000 0.833 334 R HN 0.461 nan 8.270 nan 0.000 0.429 335 S N -0.748 114.906 115.700 -0.077 0.000 2.851 335 S HA 0.059 4.530 4.470 0.001 0.000 0.227 335 S C 0.012 174.592 174.600 -0.034 0.000 0.958 335 S CA 0.010 58.168 58.200 -0.070 0.000 0.990 335 S CB -1.034 62.094 63.200 -0.120 0.000 0.790 335 S HN 0.578 nan 8.310 nan 0.000 0.509 336 N N 0.509 119.209 118.700 -0.001 0.000 3.112 336 N HA 0.212 4.952 4.740 0.001 0.000 0.231 336 N C -2.917 172.635 175.510 0.070 0.000 1.385 336 N CA -1.180 51.894 53.050 0.041 0.000 0.790 336 N CB 1.111 39.636 38.487 0.063 0.000 1.563 336 N HN -0.144 nan 8.380 nan 0.000 0.613 337 P HA -0.165 nan 4.420 nan 0.000 0.216 337 P C 1.117 178.467 177.300 0.083 0.000 1.150 337 P CA 1.312 64.450 63.100 0.063 0.000 0.843 337 P CB 0.318 32.049 31.700 0.050 0.000 0.787 338 A N -0.995 121.892 122.820 0.112 0.000 1.933 338 A HA -0.161 4.160 4.320 0.001 0.000 0.218 338 A C 2.224 179.870 177.584 0.102 0.000 1.175 338 A CA 1.288 53.398 52.037 0.121 0.000 0.628 338 A CB -1.557 17.559 19.000 0.195 0.000 0.814 338 A HN 0.163 nan 8.150 nan 0.000 0.444 339 L N -1.008 120.308 121.223 0.156 0.000 2.109 339 L HA -0.076 4.265 4.340 0.001 0.000 0.207 339 L C 2.928 179.843 176.870 0.075 0.000 1.086 339 L CA 0.980 55.888 54.840 0.113 0.000 0.760 339 L CB -0.352 41.820 42.059 0.188 0.000 0.910 339 L HN 0.428 nan 8.230 nan 0.000 0.437 340 A N 0.160 123.030 122.820 0.082 0.000 1.940 340 A HA -0.265 4.056 4.320 0.001 0.000 0.219 340 A C 2.150 179.783 177.584 0.082 0.000 1.176 340 A CA 1.872 53.958 52.037 0.082 0.000 0.631 340 A CB -0.353 18.689 19.000 0.070 0.000 0.814 340 A HN 0.376 nan 8.150 nan 0.000 0.446 341 K N -0.707 119.736 120.400 0.072 0.000 2.283 341 K HA -0.020 4.300 4.320 0.001 0.000 0.202 341 K C 1.833 178.471 176.600 0.063 0.000 1.048 341 K CA 0.841 57.170 56.287 0.069 0.000 0.948 341 K CB -0.239 32.297 32.500 0.060 0.000 0.742 341 K HN 0.469 nan 8.250 nan 0.000 0.458 342 G N 0.638 109.471 108.800 0.055 0.000 2.551 342 G HA2 -0.025 3.936 3.960 0.001 0.000 0.216 342 G HA3 -0.025 3.936 3.960 0.001 0.000 0.216 342 G C 0.395 175.324 174.900 0.048 0.000 1.137 342 G CA -0.305 44.829 45.100 0.055 0.000 0.798 342 G HN 0.094 nan 8.290 nan 0.000 0.536 343 L N 1.812 123.064 121.223 0.048 0.000 2.667 343 L HA -0.009 4.332 4.340 0.001 0.000 0.278 343 L C 1.268 178.150 176.870 0.020 0.000 1.217 343 L CA -0.214 54.642 54.840 0.028 0.000 0.935 343 L CB 1.052 43.157 42.059 0.076 0.000 1.193 343 L HN 0.113 nan 8.230 nan 0.000 0.493 344 S N -0.024 115.666 115.700 -0.016 0.000 2.641 344 S HA 0.106 4.576 4.470 0.001 0.000 0.239 344 S C 0.359 174.943 174.600 -0.027 0.000 1.081 344 S CA 0.438 58.635 58.200 -0.005 0.000 0.904 344 S CB 0.776 63.973 63.200 -0.005 0.000 0.803 344 S HN 0.844 nan 8.310 nan 0.000 0.510 345 T N -0.379 114.134 114.554 -0.068 0.000 2.900 345 T HA 0.636 4.987 4.350 0.001 0.000 0.303 345 T C -1.253 173.383 174.700 -0.107 0.000 1.142 345 T CA -0.603 61.455 62.100 -0.070 0.000 1.007 345 T CB 2.357 71.193 68.868 -0.052 0.000 1.156 345 T HN 0.320 nan 8.240 nan 0.000 0.490 346 H N 0.455 119.394 119.070 -0.219 0.000 3.121 346 H HA 0.223 4.780 4.556 0.001 0.000 0.337 346 H C -0.614 174.644 175.328 -0.116 0.000 1.198 346 H CA -0.455 55.423 56.048 -0.282 0.000 1.274 346 H CB 1.676 31.136 29.762 -0.503 0.000 1.954 346 H HN 1.000 nan 8.280 nan 0.000 0.531 347 E N 2.408 122.295 120.200 -0.522 0.000 2.216 347 E HA -0.303 4.047 4.350 0.001 0.000 0.219 347 E C 0.935 177.403 176.600 -0.219 0.000 1.317 347 E CA 1.091 57.276 56.400 -0.359 0.000 0.716 347 E CB -1.275 28.062 29.700 -0.606 0.000 1.135 347 E HN 1.006 nan 8.360 nan 0.000 0.359 348 G N -1.618 107.093 108.800 -0.149 0.000 2.217 348 G HA2 -0.328 3.633 3.960 0.001 0.000 0.246 348 G HA3 -0.328 3.633 3.960 0.001 0.000 0.246 348 G C 0.345 175.184 174.900 -0.102 0.000 0.990 348 G CA 0.223 45.251 45.100 -0.120 0.000 0.627 348 G HN 0.871 nan 8.290 nan 0.000 0.522 349 A N 0.709 123.461 122.820 -0.113 0.000 2.340 349 A HA 0.720 5.040 4.320 0.001 0.000 0.268 349 A C 0.218 177.760 177.584 -0.069 0.000 1.100 349 A CA -0.040 51.941 52.037 -0.092 0.000 0.803 349 A CB 0.912 19.852 19.000 -0.101 0.000 1.043 349 A HN 1.238 nan 8.150 nan 0.000 0.488 350 L N 4.450 125.638 121.223 -0.058 0.000 2.324 350 L HA 0.480 4.821 4.340 0.001 0.000 0.274 350 L C -1.047 175.814 176.870 -0.015 0.000 1.012 350 L CA -0.413 54.414 54.840 -0.022 0.000 0.859 350 L CB 0.483 42.542 42.059 0.000 0.000 1.224 350 L HN 0.728 nan 8.230 nan 0.000 0.429 351 L N 2.777 123.993 121.223 -0.011 0.000 2.297 351 L HA 0.714 5.054 4.340 0.001 0.000 0.277 351 L C -0.262 176.723 176.870 0.192 0.000 1.040 351 L CA -0.173 54.670 54.840 0.006 0.000 0.867 351 L CB 1.299 43.315 42.059 -0.071 0.000 1.244 351 L HN 0.614 nan 8.230 nan 0.000 0.433 352 S N 1.911 117.838 115.700 0.377 0.000 2.482 352 S HA 0.134 4.605 4.470 0.001 0.000 0.295 352 S C 0.361 175.073 174.600 0.186 0.000 1.038 352 S CA -0.334 58.026 58.200 0.266 0.000 0.968 352 S CB 0.963 64.247 63.200 0.140 0.000 1.182 352 S HN 0.912 nan 8.310 nan 0.000 0.441 353 E N 3.656 123.868 120.200 0.019 0.000 2.472 353 E HA 0.038 4.389 4.350 0.001 0.000 0.200 353 E C 1.602 178.169 176.600 -0.054 0.000 1.046 353 E CA 0.769 57.074 56.400 -0.159 0.000 0.871 353 E CB 0.096 29.609 29.700 -0.312 0.000 0.806 353 E HN 0.341 nan 8.360 nan 0.000 0.533 354 R N 0.129 120.631 120.500 0.005 0.000 2.102 354 R HA 0.229 4.570 4.340 0.001 0.000 0.208 354 R C 2.034 178.353 176.300 0.032 0.000 1.131 354 R CA 0.909 57.017 56.100 0.014 0.000 1.054 354 R CB -0.432 29.883 30.300 0.026 0.000 0.954 354 R HN 0.256 nan 8.270 nan 0.000 0.465 355 V N 1.441 121.385 119.914 0.051 0.000 2.548 355 V HA -0.110 4.011 4.120 0.001 0.000 0.249 355 V C 2.381 178.509 176.094 0.056 0.000 1.055 355 V CA 1.753 64.086 62.300 0.055 0.000 1.065 355 V CB -0.573 31.287 31.823 0.062 0.000 0.681 355 V HN 0.316 nan 8.190 nan 0.000 0.462 356 A N 0.611 123.476 122.820 0.074 0.000 1.874 356 A HA -0.128 4.193 4.320 0.001 0.000 0.214 356 A C 2.225 179.839 177.584 0.050 0.000 1.189 356 A CA 1.766 53.853 52.037 0.084 0.000 0.615 356 A CB -0.801 18.297 19.000 0.163 0.000 0.830 356 A HN 0.578 nan 8.150 nan 0.000 0.443 357 T N -3.001 111.568 114.554 0.026 0.000 3.439 357 T HA 0.192 4.542 4.350 0.001 0.000 0.251 357 T C 0.366 175.072 174.700 0.011 0.000 1.108 357 T CA 1.012 63.117 62.100 0.007 0.000 0.982 357 T CB -0.088 68.768 68.868 -0.020 0.000 1.024 357 T HN 0.340 nan 8.240 nan 0.000 0.573 358 D N 0.594 121.006 120.400 0.020 0.000 3.105 358 D HA 0.301 4.942 4.640 0.001 0.000 0.291 358 D C 1.474 177.785 176.300 0.018 0.000 1.218 358 D CA 0.029 54.041 54.000 0.019 0.000 1.029 358 D CB 0.185 41.000 40.800 0.025 0.000 1.207 358 D HN 0.282 nan 8.370 nan 0.000 0.437 359 L N 0.360 121.596 121.223 0.021 0.000 2.627 359 L HA 0.333 4.674 4.340 0.001 0.000 0.233 359 L C 0.656 177.534 176.870 0.014 0.000 1.144 359 L CA 0.125 54.975 54.840 0.016 0.000 0.892 359 L CB -0.364 41.704 42.059 0.016 0.000 1.039 359 L HN 0.168 nan 8.230 nan 0.000 0.442 360 G N 1.454 110.264 108.800 0.018 0.000 2.392 360 G HA2 -0.129 3.832 3.960 0.001 0.000 0.290 360 G HA3 -0.129 3.832 3.960 0.001 0.000 0.290 360 G C -0.191 174.722 174.900 0.021 0.000 1.032 360 G CA 0.288 45.399 45.100 0.017 0.000 1.269 360 G HN 0.305 nan 8.290 nan 0.000 0.511 361 V N -1.543 118.391 119.914 0.033 0.000 3.130 361 V HA 0.955 5.076 4.120 0.001 0.000 0.310 361 V C -2.294 173.836 176.094 0.061 0.000 1.158 361 V CA -2.805 59.517 62.300 0.036 0.000 1.029 361 V CB 1.857 33.700 31.823 0.032 0.000 1.057 361 V HN 0.207 nan 8.190 nan 0.000 0.436 362 P HA 0.370 nan 4.420 nan 0.000 0.276 362 P C -1.002 176.364 177.300 0.110 0.000 1.235 362 P CA 0.069 63.211 63.100 0.070 0.000 0.772 362 P CB 0.194 31.910 31.700 0.027 0.000 0.871 363 F N 2.882 122.835 119.950 0.005 0.000 2.382 363 F HA 0.474 5.002 4.527 0.001 0.000 0.331 363 F C -0.146 175.662 175.800 0.013 0.000 1.121 363 F CA 0.207 58.213 58.000 0.010 0.000 1.183 363 F CB 0.933 39.941 39.000 0.013 0.000 1.207 363 F HN 0.155 nan 8.300 nan 0.000 0.555 364 T N 4.900 118.728 114.554 -1.209 0.000 2.965 364 T HA 0.150 4.501 4.350 0.001 0.000 0.306 364 T C -1.046 172.862 174.700 -1.320 0.000 0.991 364 T CA -0.695 60.848 62.100 -0.928 0.000 1.001 364 T CB 0.897 69.528 68.868 -0.395 0.000 0.984 364 T HN 0.397 nan 8.240 nan 0.000 0.446 365 E N 5.087 124.724 120.200 -0.938 0.000 2.603 365 E HA -0.004 4.347 4.350 0.001 0.000 0.242 365 E C -1.266 175.239 176.600 -0.158 0.000 1.083 365 E CA -1.722 54.466 56.400 -0.353 0.000 0.950 365 E CB 0.783 30.474 29.700 -0.015 0.000 0.952 365 E HN 0.384 nan 8.360 nan 0.000 0.498 366 P HA -0.190 nan 4.420 nan 0.000 0.221 366 P C 0.826 178.171 177.300 0.076 0.000 1.145 366 P CA 1.114 64.241 63.100 0.045 0.000 0.795 366 P CB 0.330 32.095 31.700 0.109 0.000 0.775 367 A N 0.324 123.187 122.820 0.073 0.000 2.167 367 A HA -0.044 4.277 4.320 0.001 0.000 0.214 367 A C 2.382 179.991 177.584 0.043 0.000 1.151 367 A CA 1.417 53.491 52.037 0.061 0.000 0.735 367 A CB -1.026 18.015 19.000 0.069 0.000 0.802 367 A HN 0.390 nan 8.150 nan 0.000 0.467 368 S N 0.254 115.973 115.700 0.031 0.000 2.348 368 S HA -0.122 4.348 4.470 0.001 0.000 0.219 368 S C 1.819 176.447 174.600 0.047 0.000 1.033 368 S CA 1.241 59.455 58.200 0.022 0.000 0.974 368 S CB -1.412 61.783 63.200 -0.009 0.000 0.868 368 S HN 1.020 nan 8.310 nan 0.000 0.459 369 V N -0.067 119.897 119.914 0.083 0.000 3.026 369 V HA 0.235 4.356 4.120 0.001 0.000 0.265 369 V C 1.329 177.510 176.094 0.144 0.000 1.121 369 V CA 1.093 63.500 62.300 0.179 0.000 1.142 369 V CB -1.223 30.787 31.823 0.311 0.000 0.730 369 V HN 0.499 nan 8.190 nan 0.000 0.503 370 L N 1.680 122.944 121.223 0.068 0.000 2.934 370 L HA 0.740 5.080 4.340 0.001 0.000 0.233 370 L C 0.404 177.250 176.870 -0.040 0.000 1.358 370 L CA 0.550 55.377 54.840 -0.020 0.000 1.233 370 L CB -0.615 41.443 42.059 -0.001 0.000 1.594 370 L HN 0.594 nan 8.230 nan 0.000 0.439 371 A N 0.000 122.800 122.820 -0.033 0.000 2.254 371 A HA 0.000 4.321 4.320 0.001 0.000 0.244 371 A CA 0.000 nan 52.037 nan 0.000 0.836 371 A CB 0.000 19.001 19.000 0.001 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486