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 2ilp_1_A DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIPXXXQM QPVKAFKIHN DATA SEQUENCE KIWVIPERDT FTNPEEGDLN PPXXXXXVPV SYYDSTYLST DNEKDNYLKG DATA SEQUENCE VTKLFERIYS TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DATA SEQUENCE DGSYRSEELN LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DATA SEQUENCE DFTFGFEESL EVXXNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN DATA SEQUENCE RVFKXXXXXX XXXXXXEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF DATA SEQUENCE KDIASTLNKA KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK DATA SEQUENCE LYKMLTEIYT EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF DATA SEQUENCE NLRNTNLAAN FNGQNTEINN MNFTKLKNF 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.585 174.600 -0.024 0.000 1.055 -9 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 -9 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 -8 S N 0.665 116.350 115.700 -0.026 0.000 2.458 -8 S HA 0.366 4.836 4.470 0.000 0.000 0.223 -8 S C 1.292 175.870 174.600 -0.036 0.000 1.019 -8 S CA 0.939 59.123 58.200 -0.027 0.000 0.937 -8 S CB 0.168 63.355 63.200 -0.022 0.000 0.788 -8 S HN 1.649 nan 8.310 nan 0.000 0.511 -7 G N 1.499 110.270 108.800 -0.049 0.000 2.272 -7 G HA2 -0.222 3.738 3.960 0.000 0.000 0.280 -7 G HA3 -0.222 3.738 3.960 0.000 0.000 0.280 -7 G C 0.465 175.315 174.900 -0.083 0.000 1.067 -7 G CA 0.323 45.378 45.100 -0.075 0.000 0.902 -7 G HN 0.486 nan 8.290 nan 0.000 0.500 -6 L N -1.281 119.908 121.223 -0.057 0.000 2.395 -6 L HA 0.132 4.472 4.340 0.000 0.000 0.218 -6 L C 0.956 177.802 176.870 -0.040 0.000 1.130 -6 L CA 0.720 55.537 54.840 -0.039 0.000 0.826 -6 L CB 0.262 42.307 42.059 -0.024 0.000 0.941 -6 L HN 0.236 nan 8.230 nan 0.000 0.451 -5 V N 0.169 120.048 119.914 -0.059 0.000 2.462 -5 V HA 0.168 4.288 4.120 0.000 0.000 0.257 -5 V C -1.355 174.703 176.094 -0.060 0.000 0.944 -5 V CA -0.650 61.624 62.300 -0.043 0.000 0.903 -5 V CB 0.725 32.519 31.823 -0.049 0.000 1.128 -5 V HN 0.059 nan 8.190 nan 0.000 0.486 -4 P HA -0.015 nan 4.420 nan 0.000 0.221 -4 P C 0.483 177.803 177.300 0.033 0.000 1.150 -4 P CA 0.825 63.844 63.100 -0.135 0.000 0.800 -4 P CB 0.650 32.039 31.700 -0.517 0.000 0.787 -3 R N -0.931 119.631 120.500 0.104 0.000 2.673 -3 R HA 0.527 4.867 4.340 0.000 0.000 0.281 -3 R C 0.179 176.536 176.300 0.094 0.000 0.991 -3 R CA -0.009 56.171 56.100 0.134 0.000 0.896 -3 R CB 2.192 32.622 30.300 0.217 0.000 1.201 -3 R HN 0.131 nan 8.270 nan 0.000 0.457 -2 G N 0.659 109.499 108.800 0.067 0.000 2.693 -2 G HA2 -0.325 3.635 3.960 0.000 0.000 0.226 -2 G HA3 -0.325 3.635 3.960 0.000 0.000 0.226 -2 G C 0.491 175.402 174.900 0.018 0.000 1.354 -2 G CA 0.062 45.196 45.100 0.058 0.000 0.873 -2 G HN 0.667 nan 8.290 nan 0.000 0.562 -1 S N -1.384 114.329 115.700 0.022 0.000 2.475 -1 S HA 0.401 4.871 4.470 0.000 0.000 0.224 -1 S C 0.817 175.209 174.600 -0.347 0.000 1.042 -1 S CA 1.531 59.659 58.200 -0.119 0.000 0.935 -1 S CB 0.219 63.407 63.200 -0.020 0.000 0.801 -1 S HN 1.075 nan 8.310 nan 0.000 0.509 0 H N -0.445 118.626 119.070 0.000 0.000 2.985 0 H HA 0.537 5.093 4.556 -0.000 0.000 0.360 0 H C -0.729 174.600 175.328 0.001 0.000 1.221 0 H CA -0.939 55.100 56.048 -0.016 0.000 1.121 0 H CB 1.003 30.745 29.762 -0.034 0.000 1.854 0 H HN 0.064 nan 8.280 nan 0.000 0.551 1 M N 1.435 121.103 119.600 0.114 0.000 2.252 1 M HA -0.020 4.460 4.480 0.000 0.000 0.333 1 M C 0.818 177.166 176.300 0.080 0.000 1.111 1 M CA 0.779 56.127 55.300 0.079 0.000 1.140 1 M CB 0.598 33.219 32.600 0.035 0.000 1.538 1 M HN 0.690 nan 8.290 nan 0.000 0.448 2 Q N 0.976 120.842 119.800 0.110 0.000 2.376 2 Q HA 0.021 4.361 4.340 0.000 0.000 0.206 2 Q C 1.002 176.960 176.000 -0.070 0.000 0.921 2 Q CA 0.924 56.789 55.803 0.104 0.000 0.911 2 Q CB 0.455 29.360 28.738 0.278 0.000 1.032 2 Q HN 0.762 nan 8.270 nan 0.000 0.510 3 F N -0.168 119.588 119.950 -0.324 0.000 2.532 3 F HA 0.173 4.702 4.527 0.003 0.000 0.278 3 F C 0.470 176.193 175.800 -0.130 0.000 0.975 3 F CA -0.189 57.519 58.000 -0.488 0.000 1.292 3 F CB 0.821 39.363 39.000 -0.763 0.000 1.112 3 F HN -0.344 nan 8.300 nan 0.000 0.703 4 V N 3.156 123.050 119.914 -0.034 0.000 2.508 4 V HA 0.014 4.134 4.120 0.000 0.000 0.281 4 V C 0.572 176.563 176.094 -0.172 0.000 1.041 4 V CA -0.096 62.140 62.300 -0.108 0.000 1.016 4 V CB 0.833 32.657 31.823 0.001 0.000 0.984 4 V HN 0.334 nan 8.190 nan 0.000 0.478 5 N N 3.120 121.676 118.700 -0.240 0.000 2.354 5 N HA 0.016 4.756 4.740 0.000 0.000 0.179 5 N C 0.384 175.694 175.510 -0.333 0.000 1.021 5 N CA 0.946 53.832 53.050 -0.272 0.000 0.887 5 N CB 0.182 38.499 38.487 -0.284 0.000 0.974 5 N HN 0.570 nan 8.380 nan 0.000 0.437 6 K N 0.343 120.414 120.400 -0.548 0.000 2.508 6 K HA 0.268 4.588 4.320 0.000 0.000 0.260 6 K C -0.717 175.445 176.600 -0.730 0.000 0.949 6 K CA -0.431 55.417 56.287 -0.733 0.000 0.834 6 K CB 1.910 33.687 32.500 -1.204 0.000 1.365 6 K HN -0.056 nan 8.250 nan 0.000 0.437 7 Q N 1.896 121.440 119.800 -0.426 0.000 2.553 7 Q HA 0.210 4.550 4.340 0.000 0.000 0.221 7 Q C -0.741 175.148 176.000 -0.185 0.000 1.219 7 Q CA -0.258 55.403 55.803 -0.237 0.000 0.955 7 Q CB -0.188 28.482 28.738 -0.114 0.000 1.399 7 Q HN 0.242 nan 8.270 nan 0.000 0.551 8 F N 1.426 121.358 119.950 -0.031 0.000 2.471 8 F HA 0.124 4.651 4.527 -0.001 0.000 0.353 8 F C 0.967 176.733 175.800 -0.057 0.000 1.113 8 F CA -0.255 57.726 58.000 -0.032 0.000 1.262 8 F CB 0.490 39.438 39.000 -0.085 0.000 1.146 8 F HN 0.292 nan 8.300 nan 0.000 0.578 9 N N 1.784 120.606 118.700 0.205 0.000 2.405 9 N HA 0.051 4.791 4.740 0.000 0.000 0.299 9 N C 0.582 176.168 175.510 0.126 0.000 1.075 9 N CA -0.594 52.532 53.050 0.125 0.000 0.884 9 N CB 1.074 39.629 38.487 0.112 0.000 1.194 9 N HN 0.650 nan 8.380 nan 0.000 0.491 10 Y N 2.321 122.609 120.300 -0.018 0.000 2.193 10 Y HA -0.183 4.366 4.550 -0.000 0.000 0.285 10 Y C 1.635 177.655 175.900 0.199 0.000 1.166 10 Y CA 1.884 60.019 58.100 0.057 0.000 1.181 10 Y CB 0.205 38.686 38.460 0.034 0.000 0.976 10 Y HN 0.457 nan 8.280 nan 0.000 0.520 11 K N 0.117 120.593 120.400 0.128 0.000 2.432 11 K HA -0.054 4.266 4.320 0.000 0.000 0.196 11 K C -0.102 176.515 176.600 0.028 0.000 1.038 11 K CA 0.411 56.735 56.287 0.063 0.000 0.986 11 K CB -0.209 32.353 32.500 0.103 0.000 0.782 11 K HN 0.244 nan 8.250 nan 0.000 0.485 12 D N 2.747 123.190 120.400 0.073 0.000 2.533 12 D HA 0.010 4.650 4.640 0.000 0.000 0.236 12 D C -2.351 173.944 176.300 -0.008 0.000 1.137 12 D CA -1.038 53.007 54.000 0.075 0.000 0.867 12 D CB 0.377 41.283 40.800 0.177 0.000 1.170 12 D HN -0.020 nan 8.370 nan 0.000 0.474 13 P HA -0.010 nan 4.420 nan 0.000 0.269 13 P C -0.255 176.974 177.300 -0.117 0.000 1.209 13 P CA -0.544 62.519 63.100 -0.062 0.000 0.776 13 P CB 0.440 32.127 31.700 -0.022 0.000 0.876 14 V N -0.002 119.799 119.914 -0.189 0.000 2.763 14 V HA 0.143 4.263 4.120 0.000 0.000 0.306 14 V C 0.805 176.835 176.094 -0.107 0.000 1.059 14 V CA 0.371 62.532 62.300 -0.232 0.000 1.138 14 V CB 0.056 31.693 31.823 -0.310 0.000 0.940 14 V HN 0.756 nan 8.190 nan 0.000 0.489 15 N N 1.112 119.758 118.700 -0.090 0.000 2.113 15 N HA 0.332 5.072 4.740 0.000 0.000 0.223 15 N C 1.147 176.648 175.510 -0.015 0.000 1.310 15 N CA 0.468 53.496 53.050 -0.036 0.000 0.896 15 N CB 0.855 39.331 38.487 -0.019 0.000 1.097 15 N HN 1.619 nan 8.380 nan 0.000 0.507 16 G N -0.419 108.372 108.800 -0.014 0.000 2.184 16 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 16 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 16 G C 0.582 175.524 174.900 0.071 0.000 0.975 16 G CA 0.789 45.907 45.100 0.029 0.000 0.642 16 G HN 0.277 nan 8.290 nan 0.000 0.536 17 V N 0.517 120.461 119.914 0.050 0.000 2.870 17 V HA 0.233 4.353 4.120 0.000 0.000 0.232 17 V C 1.840 177.939 176.094 0.009 0.000 1.161 17 V CA 2.150 64.477 62.300 0.045 0.000 1.204 17 V CB 0.335 32.161 31.823 0.004 0.000 1.003 17 V HN 0.494 nan 8.190 nan 0.000 0.499 18 D N -1.137 119.231 120.400 -0.053 0.000 2.520 18 D HA 0.231 4.871 4.640 0.000 0.000 0.223 18 D C 0.081 176.214 176.300 -0.279 0.000 1.186 18 D CA 0.143 54.023 54.000 -0.200 0.000 0.821 18 D CB 0.302 41.077 40.800 -0.042 0.000 1.072 18 D HN 0.416 nan 8.370 nan 0.000 0.518 19 I N 0.807 121.261 120.570 -0.195 0.000 2.499 19 I HA 0.727 4.897 4.170 0.000 0.000 0.288 19 I C -0.988 174.962 176.117 -0.278 0.000 1.048 19 I CA -0.942 60.112 61.300 -0.409 0.000 1.062 19 I CB 2.102 39.865 38.000 -0.395 0.000 1.238 19 I HN 0.105 nan 8.210 nan 0.000 0.426 20 A N 4.796 127.422 122.820 -0.324 0.000 2.605 20 A HA 0.638 4.958 4.320 0.000 0.000 0.294 20 A C -1.723 175.634 177.584 -0.380 0.000 1.062 20 A CA -0.524 51.356 52.037 -0.262 0.000 0.682 20 A CB 0.861 19.842 19.000 -0.031 0.000 1.278 20 A HN 0.557 nan 8.150 nan 0.000 0.410 21 Y N 1.355 121.564 120.300 -0.152 0.000 2.442 21 Y HA 0.444 4.994 4.550 0.000 0.000 0.330 21 Y C 0.909 176.697 175.900 -0.186 0.000 1.129 21 Y CA 0.757 58.764 58.100 -0.155 0.000 1.365 21 Y CB 0.605 38.995 38.460 -0.116 0.000 1.233 21 Y HN 0.669 nan 8.280 nan 0.000 0.529 22 I N -0.120 120.404 120.570 -0.077 0.000 2.934 22 I HA 0.685 4.855 4.170 0.000 0.000 0.306 22 I C -1.440 174.565 176.117 -0.187 0.000 1.110 22 I CA -1.342 59.840 61.300 -0.197 0.000 1.019 22 I CB 2.604 40.378 38.000 -0.377 0.000 1.227 22 I HN 0.411 nan 8.210 nan 0.000 0.434 23 K N 4.401 124.679 120.400 -0.204 0.000 2.324 23 K HA 0.610 4.930 4.320 0.000 0.000 0.253 23 K C -1.154 175.341 176.600 -0.174 0.000 0.932 23 K CA -0.712 55.455 56.287 -0.200 0.000 0.799 23 K CB 2.615 34.993 32.500 -0.204 0.000 1.154 23 K HN 0.552 nan 8.250 nan 0.000 0.425 24 I N 5.263 125.746 120.570 -0.146 0.000 2.352 24 I HA 0.179 4.349 4.170 0.000 0.000 0.290 24 I C -1.736 174.291 176.117 -0.150 0.000 1.036 24 I CA -1.677 59.579 61.300 -0.074 0.000 1.336 24 I CB 0.569 38.584 38.000 0.025 0.000 1.407 24 I HN 0.436 nan 8.210 nan 0.000 0.497 30 M N -1.062 118.554 119.600 0.025 0.000 2.550 30 M HA 0.628 5.108 4.480 0.000 0.000 0.292 30 M C -1.199 175.115 176.300 0.023 0.000 1.221 30 M CA -1.082 54.269 55.300 0.085 0.000 0.873 30 M CB 2.193 34.883 32.600 0.149 0.000 1.727 30 M HN 0.095 nan 8.290 nan 0.000 0.459 31 Q N 1.792 121.628 119.800 0.061 0.000 2.327 31 Q HA 0.478 4.818 4.340 0.000 0.000 0.254 31 Q C -2.419 173.555 176.000 -0.044 0.000 0.952 31 Q CA -1.356 54.447 55.803 -0.001 0.000 0.884 31 Q CB 0.598 29.351 28.738 0.026 0.000 1.224 31 Q HN 0.474 nan 8.270 nan 0.000 0.422 32 P HA -0.003 nan 4.420 nan 0.000 0.268 32 P C -0.751 176.534 177.300 -0.025 0.000 1.208 32 P CA -0.088 62.952 63.100 -0.101 0.000 0.777 32 P CB 0.482 32.106 31.700 -0.128 0.000 0.875 33 V N -0.952 118.959 119.914 -0.005 0.000 2.656 33 V HA 0.492 4.612 4.120 0.000 0.000 0.307 33 V C -0.185 175.983 176.094 0.123 0.000 1.051 33 V CA -1.269 61.069 62.300 0.062 0.000 0.893 33 V CB 1.816 33.561 31.823 -0.129 0.000 0.999 33 V HN 0.325 nan 8.190 nan 0.000 0.426 34 K N 2.698 123.200 120.400 0.169 0.000 2.379 34 K HA 0.674 4.994 4.320 0.000 0.000 0.284 34 K C -0.094 176.428 176.600 -0.130 0.000 1.044 34 K CA 0.449 56.644 56.287 -0.153 0.000 0.974 34 K CB 0.774 33.116 32.500 -0.264 0.000 0.962 34 K HN 1.205 nan 8.250 nan 0.000 0.474 35 A N 4.003 126.608 122.820 -0.359 0.000 2.515 35 A HA 0.742 5.062 4.320 0.000 0.000 0.296 35 A C -1.654 175.650 177.584 -0.466 0.000 1.094 35 A CA -0.783 51.188 52.037 -0.110 0.000 0.718 35 A CB 0.800 19.854 19.000 0.089 0.000 1.307 35 A HN 0.574 nan 8.150 nan 0.000 0.408 36 F N 0.530 120.510 119.950 0.049 0.000 2.518 36 F HA 0.479 5.007 4.527 0.000 0.000 0.323 36 F C 0.355 175.846 175.800 -0.515 0.000 1.129 36 F CA -0.535 57.191 58.000 -0.456 0.000 0.920 36 F CB 2.377 40.918 39.000 -0.766 0.000 1.160 36 F HN 0.531 nan 8.300 nan 0.000 0.440 37 K N 4.776 124.653 120.400 -0.872 0.000 2.250 37 K HA 0.317 4.637 4.320 0.000 0.000 0.285 37 K C 1.012 177.395 176.600 -0.362 0.000 1.097 37 K CA -0.136 55.463 56.287 -1.145 0.000 0.913 37 K CB 0.295 31.797 32.500 -1.663 0.000 1.179 37 K HN 0.862 nan 8.250 nan 0.000 0.462 38 I N -0.030 120.407 120.570 -0.221 0.000 3.059 38 I HA 0.118 4.288 4.170 0.000 0.000 0.270 38 I C 0.332 176.319 176.117 -0.217 0.000 1.238 38 I CA 0.271 61.536 61.300 -0.057 0.000 1.478 38 I CB -0.091 37.838 38.000 -0.118 0.000 1.097 38 I HN 0.528 nan 8.210 nan 0.000 0.455 39 H N 0.158 118.970 119.070 -0.430 0.000 2.987 39 H HA 0.333 4.890 4.556 0.001 0.000 0.316 39 H C -0.781 174.331 175.328 -0.360 0.000 1.380 39 H CA -0.865 54.871 56.048 -0.520 0.000 1.160 39 H CB 0.874 30.101 29.762 -0.893 0.000 1.865 39 H HN 0.059 nan 8.280 nan 0.000 0.521 40 N N 2.545 120.932 118.700 -0.522 0.000 2.294 40 N HA -0.022 4.718 4.740 0.000 0.000 0.263 40 N C -0.272 175.248 175.510 0.018 0.000 1.281 40 N CA 1.134 54.056 53.050 -0.215 0.000 0.846 40 N CB 0.230 38.586 38.487 -0.220 0.000 1.061 40 N HN 0.636 nan 8.380 nan 0.000 0.478 41 K N 0.831 121.263 120.400 0.053 0.000 3.547 41 K HA -0.188 4.132 4.320 0.000 0.000 0.309 41 K C -0.620 176.088 176.600 0.179 0.000 1.324 41 K CA 0.930 57.307 56.287 0.150 0.000 0.988 41 K CB -2.130 30.459 32.500 0.147 0.000 1.261 41 K HN 0.625 nan 8.250 nan 0.000 0.444 42 I N -0.128 120.496 120.570 0.090 0.000 2.478 42 I HA 0.374 4.544 4.170 0.000 0.000 0.287 42 I C -0.467 175.633 176.117 -0.028 0.000 1.042 42 I CA -0.748 60.605 61.300 0.088 0.000 1.067 42 I CB 1.235 39.259 38.000 0.041 0.000 1.233 42 I HN -0.094 nan 8.210 nan 0.000 0.431 43 W N 4.960 126.258 121.300 -0.004 0.000 2.706 43 W HA 0.689 5.349 4.660 -0.000 0.000 0.346 43 W C -0.830 175.724 176.519 0.058 0.000 1.071 43 W CA -0.706 56.644 57.345 0.008 0.000 1.206 43 W CB 1.843 31.296 29.460 -0.011 0.000 1.413 43 W HN -0.008 nan 8.180 nan 0.000 0.542 44 V N 4.272 124.389 119.914 0.339 0.000 2.448 44 V HA 0.449 4.569 4.120 0.000 0.000 0.295 44 V C -0.343 176.002 176.094 0.419 0.000 1.025 44 V CA -0.964 61.551 62.300 0.358 0.000 0.859 44 V CB 1.422 33.434 31.823 0.316 0.000 0.988 44 V HN 0.341 nan 8.190 nan 0.000 0.431 45 I N 6.673 127.459 120.570 0.360 0.000 2.371 45 I HA 0.329 4.499 4.170 0.000 0.000 0.282 45 I C -2.273 173.952 176.117 0.180 0.000 1.031 45 I CA -1.847 59.624 61.300 0.286 0.000 1.180 45 I CB 2.062 40.185 38.000 0.204 0.000 1.336 45 I HN 0.439 nan 8.210 nan 0.000 0.467 46 P HA 0.152 nan 4.420 nan 0.000 0.226 46 P C -0.599 176.551 177.300 -0.250 0.000 1.783 46 P CA 0.284 63.236 63.100 -0.247 0.000 0.980 46 P CB 0.011 31.694 31.700 -0.028 0.000 1.967 47 E N 1.035 121.141 120.200 -0.157 0.000 2.367 47 E HA 0.340 4.690 4.350 0.000 0.000 0.273 47 E C 0.047 176.633 176.600 -0.024 0.000 0.903 47 E CA -0.988 55.397 56.400 -0.026 0.000 0.764 47 E CB 1.850 31.692 29.700 0.236 0.000 1.252 47 E HN 0.087 nan 8.360 nan 0.000 0.446 48 R N 1.264 121.737 120.500 -0.045 0.000 2.570 48 R HA 0.032 4.372 4.340 0.000 0.000 0.277 48 R C -0.014 176.295 176.300 0.015 0.000 1.039 48 R CA -0.118 55.971 56.100 -0.018 0.000 1.065 48 R CB 0.001 30.268 30.300 -0.056 0.000 0.964 48 R HN 0.413 nan 8.270 nan 0.000 0.428 49 D N 1.954 122.386 120.400 0.054 0.000 2.455 49 D HA -0.008 4.632 4.640 0.000 0.000 0.234 49 D C 0.402 176.604 176.300 -0.162 0.000 1.224 49 D CA 0.019 54.061 54.000 0.070 0.000 0.999 49 D CB 0.292 41.191 40.800 0.165 0.000 1.072 49 D HN 0.491 nan 8.370 nan 0.000 0.514 50 T N 0.116 114.315 114.554 -0.591 0.000 3.186 50 T HA 0.163 4.513 4.350 0.000 0.000 0.257 50 T C 0.925 175.260 174.700 -0.609 0.000 1.029 50 T CA -0.274 61.462 62.100 -0.606 0.000 0.916 50 T CB -0.401 68.073 68.868 -0.655 0.000 1.041 50 T HN 0.169 nan 8.240 nan 0.000 0.562 51 F N 1.339 121.307 119.950 0.031 0.000 2.549 51 F HA 0.190 4.716 4.527 -0.001 0.000 0.275 51 F C 2.717 178.548 175.800 0.052 0.000 0.990 51 F CA 0.483 58.508 58.000 0.040 0.000 1.274 51 F CB -0.705 38.330 39.000 0.058 0.000 1.064 51 F HN 0.229 nan 8.300 nan 0.000 0.715 52 T N -1.950 112.720 114.554 0.193 0.000 2.995 52 T HA -0.033 4.317 4.350 0.000 0.000 0.269 52 T C 0.644 175.360 174.700 0.028 0.000 1.091 52 T CA 0.816 62.943 62.100 0.044 0.000 1.128 52 T CB -0.317 68.389 68.868 -0.269 0.000 0.891 52 T HN 0.043 nan 8.240 nan 0.000 0.492 53 N N 1.628 120.344 118.700 0.027 0.000 2.448 53 N HA 0.327 5.067 4.740 0.000 0.000 0.279 53 N C -2.212 173.312 175.510 0.023 0.000 1.025 53 N CA -2.392 50.669 53.050 0.019 0.000 0.898 53 N CB 2.469 40.950 38.487 -0.010 0.000 1.303 53 N HN -0.088 nan 8.380 nan 0.000 0.495 54 P HA -0.078 nan 4.420 nan 0.000 0.218 54 P C 0.192 177.493 177.300 0.002 0.000 1.149 54 P CA 1.185 64.298 63.100 0.022 0.000 0.817 54 P CB 0.548 32.264 31.700 0.028 0.000 0.785 55 E N -0.049 120.153 120.200 0.003 0.000 2.463 55 E HA 0.007 4.357 4.350 0.000 0.000 0.191 55 E C 0.120 176.713 176.600 -0.011 0.000 1.083 55 E CA 0.194 56.591 56.400 -0.004 0.000 0.872 55 E CB -0.067 29.634 29.700 0.001 0.000 0.966 55 E HN 0.480 nan 8.360 nan 0.000 0.491 56 E N -0.161 120.028 120.200 -0.018 0.000 3.898 56 E HA 0.132 4.482 4.350 0.000 0.000 0.219 56 E C 0.504 177.069 176.600 -0.059 0.000 1.207 56 E CA -0.295 56.087 56.400 -0.030 0.000 1.240 56 E CB 1.264 30.951 29.700 -0.023 0.000 1.239 56 E HN 0.193 nan 8.360 nan 0.000 0.422 57 G N 1.366 110.129 108.800 -0.061 0.000 2.539 57 G HA2 -0.085 3.875 3.960 0.000 0.000 0.215 57 G HA3 -0.085 3.875 3.960 0.000 0.000 0.215 57 G C 0.538 175.377 174.900 -0.102 0.000 1.141 57 G CA 0.256 45.302 45.100 -0.089 0.000 0.806 57 G HN 0.397 nan 8.290 nan 0.000 0.533 58 D N -0.724 119.632 120.400 -0.072 0.000 2.450 58 D HA 0.353 4.993 4.640 0.000 0.000 0.238 58 D C 0.372 176.641 176.300 -0.051 0.000 1.020 58 D CA -0.833 53.127 54.000 -0.065 0.000 1.010 58 D CB 1.432 42.201 40.800 -0.052 0.000 1.342 58 D HN 0.038 nan 8.370 nan 0.000 0.530 59 L N -0.034 121.164 121.223 -0.042 0.000 2.857 59 L HA 0.209 4.549 4.340 0.000 0.000 0.249 59 L C 0.220 177.088 176.870 -0.004 0.000 1.172 59 L CA -0.460 54.371 54.840 -0.015 0.000 0.980 59 L CB -0.279 41.769 42.059 -0.017 0.000 1.299 59 L HN 0.152 nan 8.230 nan 0.000 0.535 60 N N 1.810 120.481 118.700 -0.048 0.000 2.524 60 N HA 0.282 5.022 4.740 0.000 0.000 0.283 60 N C -2.361 172.998 175.510 -0.251 0.000 1.142 60 N CA -1.251 51.734 53.050 -0.109 0.000 0.984 60 N CB 0.729 39.160 38.487 -0.095 0.000 1.155 60 N HN -0.115 nan 8.380 nan 0.000 0.467 61 P HA 0.141 nan 4.420 nan 0.000 0.268 61 P C -2.062 174.950 177.300 -0.480 0.000 1.204 61 P CA -0.608 61.852 63.100 -1.067 0.000 0.768 61 P CB -0.290 30.727 31.700 -1.139 0.000 0.842 69 P HA 0.269 nan 4.420 nan 0.000 0.214 69 P C 0.320 177.684 177.300 0.107 0.000 1.162 69 P CA 1.617 64.782 63.100 0.109 0.000 0.871 69 P CB 0.451 32.258 31.700 0.178 0.000 0.783 70 V N -0.170 119.795 119.914 0.084 0.000 2.638 70 V HA 0.640 4.760 4.120 0.000 0.000 0.306 70 V C -1.173 174.906 176.094 -0.024 0.000 1.052 70 V CA -0.226 62.099 62.300 0.043 0.000 0.885 70 V CB 1.832 33.669 31.823 0.023 0.000 0.999 70 V HN 0.421 nan 8.190 nan 0.000 0.424 71 S N 5.622 121.344 115.700 0.036 0.000 2.579 71 S HA 0.800 5.270 4.470 0.000 0.000 0.272 71 S C -1.485 173.108 174.600 -0.012 0.000 1.141 71 S CA -0.702 57.459 58.200 -0.065 0.000 0.843 71 S CB 2.017 65.222 63.200 0.008 0.000 1.122 71 S HN 1.253 nan 8.310 nan 0.000 0.468 72 Y N 0.578 120.604 120.300 -0.456 0.000 2.441 72 Y HA 0.648 5.198 4.550 0.001 0.000 0.334 72 Y C -2.321 173.167 175.900 -0.688 0.000 1.061 72 Y CA -0.910 56.955 58.100 -0.392 0.000 1.032 72 Y CB 1.389 39.640 38.460 -0.348 0.000 1.266 72 Y HN 0.820 nan 8.280 nan 0.000 0.441 73 Y N 3.954 123.631 120.300 -1.039 0.000 2.409 73 Y HA 0.527 5.077 4.550 0.001 0.000 0.343 73 Y C -0.758 174.673 175.900 -0.783 0.000 0.973 73 Y CA -0.956 56.677 58.100 -0.778 0.000 1.064 73 Y CB 1.985 40.029 38.460 -0.694 0.000 1.207 73 Y HN 0.556 nan 8.280 nan 0.000 0.452 74 D N 0.456 120.695 120.400 -0.269 0.000 2.318 74 D HA 0.091 4.731 4.640 0.000 0.000 0.233 74 D C 0.331 176.654 176.300 0.038 0.000 1.348 74 D CA -0.194 53.759 54.000 -0.078 0.000 0.983 74 D CB 0.970 41.801 40.800 0.052 0.000 1.416 74 D HN 0.458 nan 8.370 nan 0.000 0.558 75 S N 1.162 116.874 115.700 0.020 0.000 2.465 75 S HA -0.190 4.280 4.470 0.000 0.000 0.241 75 S C 1.713 176.340 174.600 0.045 0.000 1.000 75 S CA 1.640 59.856 58.200 0.026 0.000 0.964 75 S CB -0.503 62.697 63.200 -0.000 0.000 0.763 75 S HN 0.541 nan 8.310 nan 0.000 0.512 76 T N -2.325 112.275 114.554 0.077 0.000 3.081 76 T HA 0.106 4.456 4.350 0.000 0.000 0.255 76 T C 0.486 175.257 174.700 0.119 0.000 1.113 76 T CA -0.402 61.745 62.100 0.079 0.000 1.082 76 T CB -0.760 68.158 68.868 0.083 0.000 0.939 76 T HN 0.445 nan 8.240 nan 0.000 0.506 77 Y N 2.604 122.952 120.300 0.081 0.000 2.620 77 Y HA 0.352 4.902 4.550 0.001 0.000 0.330 77 Y C 0.643 176.591 175.900 0.081 0.000 1.186 77 Y CA -1.643 56.536 58.100 0.132 0.000 1.467 77 Y CB 0.091 38.685 38.460 0.223 0.000 1.262 77 Y HN 0.169 nan 8.280 nan 0.000 0.550 78 L N 4.662 125.472 121.223 -0.689 0.000 3.730 78 L HA -0.278 4.062 4.340 0.000 0.000 0.410 78 L C 0.828 177.509 176.870 -0.315 0.000 1.234 78 L CA 1.545 55.980 54.840 -0.675 0.000 0.911 78 L CB -1.956 39.493 42.059 -1.017 0.000 1.942 78 L HN 0.804 nan 8.230 nan 0.000 0.860 79 S N -3.977 111.616 115.700 -0.179 0.000 2.502 79 S HA 0.314 4.784 4.470 0.000 0.000 0.215 79 S C 0.789 175.342 174.600 -0.078 0.000 1.009 79 S CA 0.374 58.516 58.200 -0.097 0.000 0.908 79 S CB 0.297 63.471 63.200 -0.042 0.000 0.801 79 S HN 0.792 nan 8.310 nan 0.000 0.505 80 T N -0.618 113.880 114.554 -0.094 0.000 2.918 80 T HA 0.507 4.857 4.350 0.000 0.000 0.286 80 T C -0.068 174.553 174.700 -0.132 0.000 1.026 80 T CA -0.590 61.470 62.100 -0.067 0.000 1.031 80 T CB 1.497 70.350 68.868 -0.027 0.000 1.046 80 T HN -0.183 nan 8.240 nan 0.000 0.479 81 D N 1.104 121.453 120.400 -0.086 0.000 2.144 81 D HA -0.098 4.543 4.640 0.000 0.000 0.199 81 D C 1.782 178.008 176.300 -0.122 0.000 0.984 81 D CA 1.064 54.982 54.000 -0.137 0.000 0.834 81 D CB -0.197 40.670 40.800 0.110 0.000 0.955 81 D HN 0.506 nan 8.370 nan 0.000 0.465 82 N N 0.924 119.602 118.700 -0.037 0.000 2.120 82 N HA -0.133 4.607 4.740 0.000 0.000 0.188 82 N C 1.634 177.123 175.510 -0.035 0.000 1.024 82 N CA 0.735 53.778 53.050 -0.012 0.000 0.852 82 N CB -0.201 38.293 38.487 0.011 0.000 1.003 82 N HN 0.425 nan 8.380 nan 0.000 0.424 83 E N 0.743 120.906 120.200 -0.060 0.000 2.072 83 E HA -0.097 4.253 4.350 0.000 0.000 0.191 83 E C 1.763 178.314 176.600 -0.083 0.000 0.985 83 E CA 0.913 57.285 56.400 -0.046 0.000 0.801 83 E CB 0.042 29.696 29.700 -0.078 0.000 0.750 83 E HN 0.380 nan 8.360 nan 0.000 0.452 84 K N 0.638 120.890 120.400 -0.248 0.000 2.097 84 K HA -0.169 4.151 4.320 0.000 0.000 0.205 84 K C 1.884 178.381 176.600 -0.172 0.000 1.050 84 K CA 1.454 57.523 56.287 -0.363 0.000 0.938 84 K CB -0.110 31.825 32.500 -0.942 0.000 0.718 84 K HN 0.050 nan 8.250 nan 0.000 0.442 85 D N 1.048 121.377 120.400 -0.119 0.000 2.092 85 D HA -0.197 4.443 4.640 0.000 0.000 0.193 85 D C 1.779 178.103 176.300 0.041 0.000 0.994 85 D CA 1.424 55.445 54.000 0.036 0.000 0.828 85 D CB -0.090 40.755 40.800 0.075 0.000 0.963 85 D HN 0.053 nan 8.370 nan 0.000 0.450 86 N N -1.526 117.198 118.700 0.039 0.000 2.166 86 N HA -0.204 4.536 4.740 0.000 0.000 0.186 86 N C 1.612 177.168 175.510 0.076 0.000 1.019 86 N CA 1.007 54.083 53.050 0.044 0.000 0.856 86 N CB -0.351 38.158 38.487 0.037 0.000 0.993 86 N HN 0.334 nan 8.380 nan 0.000 0.426 87 Y N 0.322 120.619 120.300 -0.005 0.000 2.097 87 Y HA -0.222 4.329 4.550 0.002 0.000 0.282 87 Y C 2.100 178.027 175.900 0.044 0.000 1.152 87 Y CA 1.572 59.693 58.100 0.035 0.000 1.136 87 Y CB -0.498 37.977 38.460 0.026 0.000 0.975 87 Y HN 0.163 nan 8.280 nan 0.000 0.498 88 L N 0.934 122.297 121.223 0.233 0.000 2.046 88 L HA -0.196 4.144 4.340 0.000 0.000 0.208 88 L C 2.075 178.968 176.870 0.038 0.000 1.077 88 L CA 1.942 56.846 54.840 0.107 0.000 0.747 88 L CB -0.646 41.364 42.059 -0.082 0.000 0.896 88 L HN 0.150 nan 8.230 nan 0.000 0.432 89 K N -0.891 119.523 120.400 0.023 0.000 2.155 89 K HA -0.003 4.317 4.320 0.000 0.000 0.203 89 K C 2.015 178.610 176.600 -0.009 0.000 1.052 89 K CA 0.940 57.235 56.287 0.013 0.000 0.948 89 K CB -0.562 31.942 32.500 0.007 0.000 0.728 89 K HN 0.521 nan 8.250 nan 0.000 0.448 90 G N 1.062 109.834 108.800 -0.047 0.000 2.433 90 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 90 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 90 G C 1.578 176.442 174.900 -0.060 0.000 1.186 90 G CA 0.668 45.711 45.100 -0.095 0.000 0.779 90 G HN 0.073 nan 8.290 nan 0.000 0.543 91 V N 0.959 120.835 119.914 -0.063 0.000 2.343 91 V HA -0.194 3.926 4.120 0.000 0.000 0.247 91 V C 3.151 179.384 176.094 0.231 0.000 1.051 91 V CA 2.348 64.694 62.300 0.077 0.000 1.036 91 V CB -0.971 30.896 31.823 0.073 0.000 0.654 91 V HN 0.381 nan 8.190 nan 0.000 0.451 92 T N -0.537 114.111 114.554 0.157 0.000 2.684 92 T HA -0.285 4.065 4.350 0.000 0.000 0.267 92 T C 1.988 176.787 174.700 0.165 0.000 1.036 92 T CA 2.061 64.263 62.100 0.169 0.000 1.148 92 T CB -0.228 68.698 68.868 0.097 0.000 0.863 92 T HN 0.428 nan 8.240 nan 0.000 0.436 93 K N 0.473 120.924 120.400 0.085 0.000 2.063 93 K HA -0.018 4.302 4.320 0.000 0.000 0.208 93 K C 2.208 178.849 176.600 0.069 0.000 1.048 93 K CA 1.109 57.432 56.287 0.060 0.000 0.928 93 K CB -0.269 32.239 32.500 0.013 0.000 0.713 93 K HN 0.284 nan 8.250 nan 0.000 0.442 94 L N -0.344 120.896 121.223 0.028 0.000 2.093 94 L HA -0.142 4.198 4.340 0.000 0.000 0.208 94 L C 2.196 179.006 176.870 -0.099 0.000 1.085 94 L CA 1.034 55.835 54.840 -0.064 0.000 0.755 94 L CB -0.445 41.515 42.059 -0.165 0.000 0.904 94 L HN 0.145 nan 8.230 nan 0.000 0.435 95 F N 0.552 120.472 119.950 -0.049 0.000 2.095 95 F HA -0.226 4.303 4.527 0.003 0.000 0.298 95 F C 2.740 178.545 175.800 0.009 0.000 1.104 95 F CA 1.376 59.343 58.000 -0.055 0.000 1.232 95 F CB -0.221 38.798 39.000 0.033 0.000 0.987 95 F HN 0.057 nan 8.300 nan 0.000 0.475 96 E N -0.092 120.253 120.200 0.241 0.000 2.106 96 E HA -0.208 4.142 4.350 0.000 0.000 0.192 96 E C 2.243 178.968 176.600 0.207 0.000 0.984 96 E CA 0.825 57.358 56.400 0.222 0.000 0.806 96 E CB -0.427 29.371 29.700 0.165 0.000 0.750 96 E HN 0.390 nan 8.360 nan 0.000 0.458 97 R N 0.684 121.270 120.500 0.143 0.000 2.075 97 R HA -0.061 4.279 4.340 0.000 0.000 0.232 97 R C 2.429 178.896 176.300 0.279 0.000 1.126 97 R CA 1.025 57.221 56.100 0.158 0.000 0.963 97 R CB -0.235 30.081 30.300 0.028 0.000 0.858 97 R HN 0.088 nan 8.270 nan 0.000 0.435 98 I N -0.420 120.256 120.570 0.177 0.000 2.202 98 I HA -0.278 3.892 4.170 0.000 0.000 0.242 98 I C 1.915 178.098 176.117 0.111 0.000 1.091 98 I CA 1.197 62.599 61.300 0.170 0.000 1.368 98 I CB -0.283 37.625 38.000 -0.152 0.000 1.058 98 I HN 0.241 nan 8.210 nan 0.000 0.410 99 Y N 1.429 121.702 120.300 -0.045 0.000 2.421 99 Y HA -0.237 4.314 4.550 0.002 0.000 0.292 99 Y C 2.772 178.696 175.900 0.039 0.000 1.136 99 Y CA 1.311 59.377 58.100 -0.058 0.000 1.255 99 Y CB -0.158 38.264 38.460 -0.064 0.000 0.991 99 Y HN 0.250 nan 8.280 nan 0.000 0.552 100 S N -1.247 114.560 115.700 0.179 0.000 2.507 100 S HA -0.065 4.405 4.470 0.000 0.000 0.235 100 S C 0.937 175.562 174.600 0.042 0.000 0.988 100 S CA 0.462 58.758 58.200 0.161 0.000 0.944 100 S CB -1.169 62.219 63.200 0.314 0.000 0.762 100 S HN 0.410 nan 8.310 nan 0.000 0.526 101 T N -0.929 113.606 114.554 -0.032 0.000 2.902 101 T HA 0.429 4.779 4.350 0.000 0.000 0.283 101 T C 0.174 174.679 174.700 -0.326 0.000 1.009 101 T CA -0.697 61.319 62.100 -0.141 0.000 1.051 101 T CB 1.376 70.073 68.868 -0.286 0.000 0.999 101 T HN -0.108 nan 8.240 nan 0.000 0.474 102 D N 0.799 121.030 120.400 -0.283 0.000 2.133 102 D HA -0.107 4.533 4.640 0.000 0.000 0.195 102 D C 1.869 177.847 176.300 -0.537 0.000 0.997 102 D CA 0.878 54.694 54.000 -0.307 0.000 0.840 102 D CB -0.216 40.535 40.800 -0.080 0.000 0.947 102 D HN 0.441 nan 8.370 nan 0.000 0.452 103 L N 0.773 121.366 121.223 -1.049 0.000 2.046 103 L HA 0.006 4.346 4.340 0.000 0.000 0.208 103 L C 2.223 178.673 176.870 -0.699 0.000 1.077 103 L CA 2.019 56.213 54.840 -1.077 0.000 0.747 103 L CB -0.854 40.073 42.059 -1.887 0.000 0.896 103 L HN 0.064 nan 8.230 nan 0.000 0.432 104 G N -1.048 107.465 108.800 -0.478 0.000 2.408 104 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 104 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 104 G C 1.718 176.432 174.900 -0.310 0.000 1.150 104 G CA 0.580 45.582 45.100 -0.164 0.000 0.776 104 G HN 0.365 nan 8.290 nan 0.000 0.542 105 R N -0.437 119.783 120.500 -0.468 0.000 2.081 105 R HA 0.054 4.394 4.340 0.000 0.000 0.235 105 R C 2.722 178.883 176.300 -0.232 0.000 1.131 105 R CA 1.315 57.101 56.100 -0.523 0.000 0.960 105 R CB -0.390 29.521 30.300 -0.650 0.000 0.856 105 R HN 0.360 nan 8.270 nan 0.000 0.436 106 M N 0.351 119.806 119.600 -0.241 0.000 2.065 106 M HA -0.197 4.283 4.480 0.000 0.000 0.259 106 M C 2.349 178.501 176.300 -0.248 0.000 1.069 106 M CA 1.492 56.716 55.300 -0.126 0.000 1.110 106 M CB -0.461 32.132 32.600 -0.012 0.000 1.328 106 M HN 0.123 nan 8.290 nan 0.000 0.405 107 L N 0.668 121.501 121.223 -0.649 0.000 2.012 107 L HA -0.161 4.179 4.340 0.000 0.000 0.210 107 L C 2.087 178.768 176.870 -0.316 0.000 1.073 107 L CA 1.860 56.164 54.840 -0.893 0.000 0.748 107 L CB -0.622 40.946 42.059 -0.818 0.000 0.891 107 L HN 0.247 nan 8.230 nan 0.000 0.431 108 L N -1.291 119.807 121.223 -0.208 0.000 2.093 108 L HA -0.167 4.173 4.340 0.000 0.000 0.208 108 L C 2.321 179.238 176.870 0.079 0.000 1.085 108 L CA 1.476 56.256 54.840 -0.101 0.000 0.755 108 L CB -0.796 41.069 42.059 -0.323 0.000 0.904 108 L HN 0.289 nan 8.230 nan 0.000 0.435 109 T N -0.991 113.626 114.554 0.104 0.000 2.684 109 T HA -0.185 4.165 4.350 0.000 0.000 0.267 109 T C 2.124 176.923 174.700 0.164 0.000 1.036 109 T CA 1.753 63.953 62.100 0.167 0.000 1.148 109 T CB -0.160 68.791 68.868 0.140 0.000 0.863 109 T HN 0.278 nan 8.240 nan 0.000 0.436 110 S N 1.132 116.920 115.700 0.146 0.000 2.370 110 S HA -0.050 4.420 4.470 0.000 0.000 0.226 110 S C 2.049 176.848 174.600 0.332 0.000 1.033 110 S CA 1.013 59.353 58.200 0.234 0.000 1.011 110 S CB -0.485 62.860 63.200 0.242 0.000 0.852 110 S HN 0.406 nan 8.310 nan 0.000 0.457 111 I N 1.046 121.753 120.570 0.227 0.000 2.179 111 I HA -0.157 4.013 4.170 0.000 0.000 0.242 111 I C 2.178 178.412 176.117 0.195 0.000 1.088 111 I CA 1.001 62.432 61.300 0.218 0.000 1.357 111 I CB -0.448 37.642 38.000 0.150 0.000 1.051 111 I HN 0.150 nan 8.210 nan 0.000 0.409 112 V N 0.785 120.821 119.914 0.203 0.000 2.407 112 V HA -0.214 3.906 4.120 0.000 0.000 0.248 112 V C 2.381 178.561 176.094 0.143 0.000 1.055 112 V CA 1.589 64.007 62.300 0.197 0.000 1.049 112 V CB -0.752 31.226 31.823 0.259 0.000 0.662 112 V HN 0.377 nan 8.190 nan 0.000 0.455 113 R N 0.596 121.186 120.500 0.149 0.000 2.307 113 R HA 0.070 4.410 4.340 0.000 0.000 0.199 113 R C 1.677 177.991 176.300 0.023 0.000 1.000 113 R CA 0.776 56.934 56.100 0.097 0.000 1.023 113 R CB -0.557 29.823 30.300 0.133 0.000 0.908 113 R HN 0.510 nan 8.270 nan 0.000 0.473 114 G N 1.488 110.285 108.800 -0.004 0.000 3.574 114 G HA2 0.177 4.137 3.960 0.000 0.000 0.262 114 G HA3 0.177 4.137 3.960 0.000 0.000 0.262 114 G C 0.284 175.052 174.900 -0.221 0.000 1.231 114 G CA -0.467 44.404 45.100 -0.382 0.000 1.608 114 G HN 0.116 nan 8.290 nan 0.000 0.628 115 I N 1.303 121.830 120.570 -0.072 0.000 2.741 115 I HA 0.018 4.188 4.170 0.000 0.000 0.288 115 I C -1.765 174.497 176.117 0.242 0.000 1.192 115 I CA -1.262 60.098 61.300 0.100 0.000 1.426 115 I CB 0.865 38.909 38.000 0.074 0.000 1.367 115 I HN 0.081 nan 8.210 nan 0.000 0.563 116 P HA -0.101 nan 4.420 nan 0.000 0.264 116 P C -0.346 177.211 177.300 0.428 0.000 1.183 116 P CA -0.016 63.265 63.100 0.301 0.000 0.763 116 P CB 0.269 32.126 31.700 0.262 0.000 0.807 117 F N 3.464 123.452 119.950 0.064 0.000 2.563 117 F HA 0.107 4.634 4.527 0.000 0.000 0.363 117 F C -0.016 175.711 175.800 -0.122 0.000 1.123 117 F CA -0.328 57.435 58.000 -0.395 0.000 1.307 117 F CB 0.181 38.762 39.000 -0.697 0.000 1.115 117 F HN 0.347 nan 8.300 nan 0.000 0.592 118 W N 5.722 126.221 121.300 -1.335 0.000 1.606 118 W HA 0.348 5.008 4.660 -0.001 0.000 0.455 118 W C 0.917 176.780 176.519 -1.093 0.000 0.711 118 W CA -0.628 56.215 57.345 -0.837 0.000 1.876 118 W CB 0.247 29.437 29.460 -0.450 0.000 1.776 118 W HN 0.665 nan 8.180 nan 0.000 0.229 119 G N -0.009 108.453 108.800 -0.563 0.000 3.805 119 G HA2 0.233 4.193 3.960 0.000 0.000 0.290 119 G HA3 0.233 4.193 3.960 0.000 0.000 0.290 119 G C 1.182 176.084 174.900 0.004 0.000 1.077 119 G CA 0.052 45.031 45.100 -0.201 0.000 0.852 119 G HN 0.471 nan 8.290 nan 0.000 0.531 120 G N -0.063 108.688 108.800 -0.082 0.000 3.042 120 G HA2 0.214 4.174 3.960 0.000 0.000 0.212 120 G HA3 0.214 4.174 3.960 0.000 0.000 0.212 120 G C 0.723 175.633 174.900 0.017 0.000 1.166 120 G CA 0.301 45.390 45.100 -0.017 0.000 0.767 120 G HN 0.435 nan 8.290 nan 0.000 0.546 121 S N -0.115 115.590 115.700 0.007 0.000 2.586 121 S HA 0.340 4.810 4.470 0.000 0.000 0.274 121 S C 1.899 176.532 174.600 0.054 0.000 1.281 121 S CA 0.306 58.521 58.200 0.026 0.000 1.035 121 S CB 1.185 64.398 63.200 0.022 0.000 0.962 121 S HN 0.314 nan 8.310 nan 0.000 0.512 122 T N 2.248 116.833 114.554 0.051 0.000 3.067 122 T HA 0.217 4.567 4.350 0.000 0.000 0.261 122 T C 0.726 175.454 174.700 0.046 0.000 1.110 122 T CA 0.374 62.507 62.100 0.055 0.000 1.113 122 T CB -0.437 68.459 68.868 0.047 0.000 0.917 122 T HN 0.558 nan 8.240 nan 0.000 0.499 123 I N 2.641 123.235 120.570 0.040 0.000 2.396 123 I HA 0.205 4.375 4.170 0.000 0.000 0.289 123 I C 1.091 177.235 176.117 0.044 0.000 1.056 123 I CA -0.362 60.960 61.300 0.037 0.000 1.365 123 I CB 1.119 39.139 38.000 0.032 0.000 1.407 123 I HN -0.010 nan 8.210 nan 0.000 0.509 124 D N 3.328 123.754 120.400 0.043 0.000 2.310 124 D HA -0.134 4.506 4.640 0.000 0.000 0.212 124 D C 1.636 177.966 176.300 0.049 0.000 0.965 124 D CA 1.257 55.286 54.000 0.049 0.000 0.879 124 D CB 0.351 41.175 40.800 0.041 0.000 0.921 124 D HN 0.686 nan 8.370 nan 0.000 0.510 125 T N -3.185 111.394 114.554 0.042 0.000 3.085 125 T HA 0.193 4.543 4.350 0.000 0.000 0.264 125 T C 0.442 175.169 174.700 0.044 0.000 1.019 125 T CA -0.620 61.503 62.100 0.039 0.000 0.910 125 T CB 0.367 69.252 68.868 0.028 0.000 1.059 125 T HN 0.023 nan 8.240 nan 0.000 0.542 126 E N 1.300 121.530 120.200 0.049 0.000 2.171 126 E HA 0.517 4.867 4.350 0.000 0.000 0.271 126 E C -1.033 175.606 176.600 0.066 0.000 0.916 126 E CA -0.836 55.598 56.400 0.057 0.000 0.774 126 E CB 1.195 30.924 29.700 0.048 0.000 1.128 126 E HN 0.330 nan 8.360 nan 0.000 0.403 127 L N 4.342 125.627 121.223 0.103 0.000 2.312 127 L HA 0.489 4.829 4.340 0.000 0.000 0.281 127 L C -0.020 176.999 176.870 0.249 0.000 1.070 127 L CA -0.296 54.634 54.840 0.150 0.000 0.805 127 L CB 1.096 43.270 42.059 0.192 0.000 1.174 127 L HN 0.501 nan 8.230 nan 0.000 0.434 128 K N 2.070 122.545 120.400 0.125 0.000 2.542 128 K HA 0.374 4.694 4.320 0.000 0.000 0.259 128 K C -1.332 174.907 176.600 -0.602 0.000 0.932 128 K CA -0.660 55.530 56.287 -0.160 0.000 0.820 128 K CB 2.767 35.198 32.500 -0.115 0.000 1.345 128 K HN 0.265 nan 8.250 nan 0.000 0.432 129 V N 4.709 123.843 119.914 -1.302 0.000 2.963 129 V HA 0.200 4.320 4.120 0.000 0.000 0.306 129 V C -0.048 175.734 176.094 -0.519 0.000 1.077 129 V CA 0.087 61.597 62.300 -1.316 0.000 1.124 129 V CB 0.538 31.622 31.823 -1.232 0.000 0.987 129 V HN 0.610 nan 8.190 nan 0.000 0.487 130 I N 5.103 125.491 120.570 -0.303 0.000 2.315 130 I HA 0.258 4.428 4.170 0.000 0.000 0.291 130 I C 0.770 176.851 176.117 -0.060 0.000 1.006 130 I CA -0.386 60.866 61.300 -0.080 0.000 1.265 130 I CB 1.278 39.316 38.000 0.063 0.000 1.387 130 I HN 0.633 nan 8.210 nan 0.000 0.475 131 D N 2.556 122.924 120.400 -0.053 0.000 2.218 131 D HA -0.132 4.508 4.640 0.000 0.000 0.204 131 D C 1.983 178.258 176.300 -0.041 0.000 0.976 131 D CA 1.435 55.396 54.000 -0.064 0.000 0.853 131 D CB 0.102 40.858 40.800 -0.072 0.000 0.939 131 D HN 0.635 nan 8.370 nan 0.000 0.481 132 T N -2.219 112.332 114.554 -0.006 0.000 3.148 132 T HA 0.026 4.376 4.350 0.000 0.000 0.253 132 T C 1.010 175.807 174.700 0.161 0.000 1.134 132 T CA -0.002 62.097 62.100 -0.001 0.000 1.051 132 T CB -0.022 68.847 68.868 0.001 0.000 0.959 132 T HN -0.112 nan 8.240 nan 0.000 0.525 133 N N 0.703 119.484 118.700 0.135 0.000 2.295 133 N HA 0.255 4.995 4.740 0.000 0.000 0.221 133 N C -0.492 175.095 175.510 0.129 0.000 1.129 133 N CA -0.159 52.995 53.050 0.173 0.000 0.836 133 N CB -0.026 38.560 38.487 0.164 0.000 1.040 133 N HN 0.460 nan 8.380 nan 0.000 0.494 134 C N 0.221 119.573 119.300 0.086 0.000 3.044 134 C HA 0.719 5.179 4.460 0.000 0.000 0.315 134 C C 0.136 175.133 174.990 0.012 0.000 1.320 134 C CA -1.192 57.851 59.018 0.043 0.000 1.582 134 C CB 1.402 29.148 27.740 0.010 0.000 2.039 134 C HN 0.310 nan 8.230 nan 0.000 0.466 135 I N -0.319 120.217 120.570 -0.057 0.000 2.892 135 I HA 0.607 4.777 4.170 0.000 0.000 0.306 135 I C -1.027 175.017 176.117 -0.122 0.000 1.078 135 I CA -0.491 60.733 61.300 -0.126 0.000 1.032 135 I CB 1.489 39.328 38.000 -0.268 0.000 1.229 135 I HN 0.414 nan 8.210 nan 0.000 0.435 136 N N 3.131 121.754 118.700 -0.128 0.000 2.419 136 N HA 0.386 5.126 4.740 0.000 0.000 0.264 136 N C -0.911 174.527 175.510 -0.120 0.000 1.031 136 N CA -0.345 52.666 53.050 -0.064 0.000 0.951 136 N CB 2.134 40.546 38.487 -0.125 0.000 1.101 136 N HN 0.439 nan 8.380 nan 0.000 0.488 137 V N 4.475 124.354 119.914 -0.057 0.000 2.318 137 V HA 0.356 4.476 4.120 0.000 0.000 0.271 137 V C 0.717 176.831 176.094 0.033 0.000 1.030 137 V CA -0.671 61.574 62.300 -0.093 0.000 0.844 137 V CB 0.290 32.068 31.823 -0.076 0.000 1.015 137 V HN 0.472 nan 8.190 nan 0.000 0.460 138 I N 4.786 125.371 120.570 0.024 0.000 2.474 138 I HA 0.250 4.420 4.170 0.000 0.000 0.287 138 I C 0.433 176.593 176.117 0.072 0.000 1.048 138 I CA -0.318 61.033 61.300 0.085 0.000 1.383 138 I CB 0.830 38.877 38.000 0.078 0.000 1.412 138 I HN 0.508 nan 8.210 nan 0.000 0.531 139 Q N 6.713 126.560 119.800 0.077 0.000 2.256 139 Q HA 0.260 4.600 4.340 0.000 0.000 0.232 139 Q C -1.669 174.365 176.000 0.056 0.000 0.965 139 Q CA -1.903 53.931 55.803 0.052 0.000 0.908 139 Q CB 0.460 29.221 28.738 0.039 0.000 1.209 139 Q HN 0.313 nan 8.270 nan 0.000 0.489 140 P HA -0.190 nan 4.420 nan 0.000 0.217 140 P C 0.415 177.741 177.300 0.043 0.000 1.148 140 P CA 1.601 64.726 63.100 0.041 0.000 0.828 140 P CB 0.180 31.892 31.700 0.020 0.000 0.783 141 D N -2.327 118.093 120.400 0.033 0.000 2.349 141 D HA 0.086 4.726 4.640 0.000 0.000 0.224 141 D C 1.445 177.766 176.300 0.033 0.000 1.029 141 D CA 0.654 54.671 54.000 0.027 0.000 0.879 141 D CB -0.787 40.024 40.800 0.017 0.000 0.906 141 D HN 0.253 nan 8.370 nan 0.000 0.528 142 G N 0.028 108.857 108.800 0.048 0.000 2.234 142 G HA2 -0.290 3.670 3.960 0.000 0.000 0.235 142 G HA3 -0.290 3.670 3.960 0.000 0.000 0.235 142 G C 0.506 175.461 174.900 0.091 0.000 0.997 142 G CA 0.355 45.489 45.100 0.055 0.000 0.623 142 G HN 0.848 nan 8.290 nan 0.000 0.514 143 S N 0.108 115.855 115.700 0.078 0.000 2.608 143 S HA 0.698 5.168 4.470 0.000 0.000 0.261 143 S C -0.116 174.575 174.600 0.153 0.000 1.314 143 S CA 0.537 58.788 58.200 0.085 0.000 0.992 143 S CB 1.227 64.429 63.200 0.003 0.000 0.935 143 S HN 1.896 nan 8.310 nan 0.000 0.564 144 Y N -1.456 118.832 120.300 -0.019 0.000 2.597 144 Y HA 0.792 5.342 4.550 -0.000 0.000 0.340 144 Y C -0.814 175.071 175.900 -0.025 0.000 1.097 144 Y CA -1.451 56.633 58.100 -0.026 0.000 1.037 144 Y CB 1.181 39.618 38.460 -0.038 0.000 1.305 144 Y HN 1.011 nan 8.280 nan 0.000 0.463 145 R N 1.011 121.539 120.500 0.046 0.000 2.725 145 R HA 0.699 5.039 4.340 0.000 0.000 0.277 145 R C -1.293 175.059 176.300 0.085 0.000 0.987 145 R CA -1.001 55.078 56.100 -0.035 0.000 0.901 145 R CB 2.004 32.288 30.300 -0.027 0.000 1.207 145 R HN 0.735 nan 8.270 nan 0.000 0.463 146 S N 0.706 116.441 115.700 0.058 0.000 2.548 146 S HA 0.058 4.528 4.470 0.000 0.000 0.277 146 S C -0.491 174.135 174.600 0.043 0.000 1.315 146 S CA -0.387 57.848 58.200 0.059 0.000 1.050 146 S CB 0.517 63.743 63.200 0.042 0.000 0.918 146 S HN 0.639 nan 8.310 nan 0.000 0.497 147 E N 3.565 123.783 120.200 0.030 0.000 2.246 147 E HA 0.267 4.617 4.350 0.000 0.000 0.266 147 E C -0.973 175.671 176.600 0.074 0.000 0.880 147 E CA -0.595 55.843 56.400 0.064 0.000 0.762 147 E CB 1.053 30.800 29.700 0.078 0.000 1.180 147 E HN 0.693 nan 8.360 nan 0.000 0.416 148 E N 3.705 123.980 120.200 0.125 0.000 2.392 148 E HA 0.286 4.636 4.350 0.000 0.000 0.264 148 E C -0.285 176.414 176.600 0.165 0.000 1.024 148 E CA 0.067 56.558 56.400 0.152 0.000 0.903 148 E CB 0.832 30.664 29.700 0.220 0.000 0.963 148 E HN 0.417 nan 8.360 nan 0.000 0.432 149 L N -0.053 121.264 121.223 0.157 0.000 2.479 149 L HA 0.540 4.880 4.340 0.000 0.000 0.255 149 L C -0.403 176.559 176.870 0.153 0.000 1.026 149 L CA -1.050 53.898 54.840 0.180 0.000 0.842 149 L CB 1.683 43.869 42.059 0.212 0.000 1.444 149 L HN 0.195 nan 8.230 nan 0.000 0.409 150 N N 0.259 119.050 118.700 0.151 0.000 2.454 150 N HA 0.362 5.102 4.740 0.000 0.000 0.177 150 N C -0.617 174.953 175.510 0.100 0.000 1.049 150 N CA 0.514 53.642 53.050 0.131 0.000 0.887 150 N CB 0.658 39.225 38.487 0.134 0.000 1.095 150 N HN 0.527 nan 8.380 nan 0.000 0.446 151 L N 0.143 121.420 121.223 0.089 0.000 2.513 151 L HA 0.548 4.888 4.340 0.000 0.000 0.261 151 L C -1.795 175.092 176.870 0.028 0.000 0.945 151 L CA -0.730 54.144 54.840 0.056 0.000 0.848 151 L CB 2.127 44.269 42.059 0.138 0.000 1.334 151 L HN -0.276 nan 8.230 nan 0.000 0.407 152 V N 5.534 125.390 119.914 -0.097 0.000 2.531 152 V HA 0.555 4.675 4.120 0.000 0.000 0.301 152 V C -0.534 175.629 176.094 0.116 0.000 1.034 152 V CA -0.578 61.695 62.300 -0.045 0.000 0.865 152 V CB 1.913 33.507 31.823 -0.381 0.000 0.995 152 V HN 0.502 nan 8.190 nan 0.000 0.424 153 I N 5.928 126.644 120.570 0.243 0.000 2.321 153 I HA 0.536 4.706 4.170 0.000 0.000 0.291 153 I C -0.134 176.225 176.117 0.403 0.000 0.998 153 I CA -0.141 61.364 61.300 0.342 0.000 1.227 153 I CB 1.226 39.467 38.000 0.401 0.000 1.368 153 I HN 0.548 nan 8.210 nan 0.000 0.466 154 I N 3.387 124.207 120.570 0.417 0.000 2.934 154 I HA 0.684 4.854 4.170 0.000 0.000 0.306 154 I C 0.576 176.919 176.117 0.377 0.000 1.110 154 I CA -0.574 60.946 61.300 0.367 0.000 1.019 154 I CB 2.348 40.562 38.000 0.358 0.000 1.227 154 I HN 0.630 nan 8.210 nan 0.000 0.434 155 G N 4.382 113.285 108.800 0.173 0.000 2.636 155 G HA2 0.338 4.298 3.960 0.000 0.000 0.246 155 G HA3 0.338 4.298 3.960 0.000 0.000 0.246 155 G C -2.650 172.396 174.900 0.245 0.000 1.216 155 G CA -0.778 44.425 45.100 0.173 0.000 0.854 155 G HN 0.433 nan 8.290 nan 0.000 0.572 156 P HA 0.110 nan 4.420 nan 0.000 0.273 156 P C 0.380 177.749 177.300 0.115 0.000 1.250 156 P CA -0.269 62.962 63.100 0.219 0.000 0.793 156 P CB 1.343 33.167 31.700 0.206 0.000 1.011 157 S N -0.030 115.707 115.700 0.060 0.000 2.298 157 S HA 0.353 4.823 4.470 0.000 0.000 0.245 157 S C 1.850 176.434 174.600 -0.028 0.000 1.230 157 S CA 0.349 58.553 58.200 0.005 0.000 1.009 157 S CB -0.581 62.618 63.200 -0.001 0.000 1.019 157 S HN 0.450 nan 8.310 nan 0.000 0.459 158 A N 0.747 123.551 122.820 -0.027 0.000 1.873 158 A HA -0.057 4.263 4.320 0.000 0.000 0.218 158 A C 0.985 178.417 177.584 -0.254 0.000 1.193 158 A CA 1.881 53.919 52.037 0.002 0.000 0.629 158 A CB -1.016 18.076 19.000 0.154 0.000 0.826 158 A HN 0.752 nan 8.150 nan 0.000 0.447 159 D N -0.426 119.731 120.400 -0.404 0.000 2.338 159 D HA 0.295 4.935 4.640 0.000 0.000 0.255 159 D C 0.909 176.928 176.300 -0.469 0.000 1.237 159 D CA -0.140 53.394 54.000 -0.778 0.000 0.883 159 D CB 0.184 40.646 40.800 -0.564 0.000 1.087 159 D HN 0.329 nan 8.370 nan 0.000 0.485 160 I N 3.815 124.078 120.570 -0.512 0.000 2.394 160 I HA -0.207 3.963 4.170 0.000 0.000 0.251 160 I C 1.914 177.791 176.117 -0.399 0.000 1.136 160 I CA 0.806 61.879 61.300 -0.378 0.000 1.425 160 I CB -0.080 37.580 38.000 -0.568 0.000 1.079 160 I HN 0.580 nan 8.210 nan 0.000 0.425 161 I N -1.844 118.400 120.570 -0.543 0.000 3.861 161 I HA 0.083 4.253 4.170 0.000 0.000 0.329 161 I C 1.094 176.641 176.117 -0.949 0.000 1.321 161 I CA -0.002 60.785 61.300 -0.855 0.000 1.126 161 I CB -0.274 37.364 38.000 -0.602 0.000 1.018 161 I HN 0.114 nan 8.210 nan 0.000 0.407 162 Q N 2.336 121.808 119.800 -0.547 0.000 2.844 162 Q HA 0.247 4.587 4.340 0.000 0.000 0.235 162 Q C -1.104 174.852 176.000 -0.073 0.000 1.336 162 Q CA -0.635 54.981 55.803 -0.312 0.000 1.026 162 Q CB 0.154 28.780 28.738 -0.187 0.000 1.513 162 Q HN 0.300 nan 8.270 nan 0.000 0.577 163 F N 2.414 122.374 119.950 0.017 0.000 2.412 163 F HA 0.314 4.840 4.527 -0.002 0.000 0.348 163 F C 0.600 176.481 175.800 0.135 0.000 1.102 163 F CA -0.809 57.270 58.000 0.133 0.000 1.196 163 F CB 0.694 39.831 39.000 0.227 0.000 1.144 163 F HN 0.460 nan 8.300 nan 0.000 0.541 164 E N 0.495 120.914 120.200 0.364 0.000 2.401 164 E HA 0.451 4.801 4.350 0.000 0.000 0.280 164 E C -2.099 174.631 176.600 0.217 0.000 1.039 164 E CA -1.052 55.490 56.400 0.237 0.000 0.814 164 E CB 1.531 31.314 29.700 0.140 0.000 1.275 164 E HN 0.542 nan 8.360 nan 0.000 0.448 165 C N 2.064 121.453 119.300 0.148 0.000 2.271 165 C HA 0.591 5.051 4.460 0.000 0.000 0.323 165 C C -0.695 174.350 174.990 0.091 0.000 1.245 165 C CA -0.161 58.943 59.018 0.143 0.000 1.548 165 C CB -0.886 26.947 27.740 0.156 0.000 2.214 165 C HN 0.620 nan 8.230 nan 0.000 0.477 166 K N 3.030 123.498 120.400 0.113 0.000 2.350 166 K HA 0.841 5.161 4.320 0.000 0.000 0.241 166 K C -0.607 176.031 176.600 0.063 0.000 0.994 166 K CA -0.375 55.940 56.287 0.047 0.000 0.839 166 K CB 2.213 34.702 32.500 -0.018 0.000 1.244 166 K HN 0.764 nan 8.250 nan 0.000 0.443 167 S N -0.166 115.514 115.700 -0.034 0.000 2.615 167 S HA 0.522 4.992 4.470 0.000 0.000 0.269 167 S C -1.222 173.270 174.600 -0.180 0.000 1.161 167 S CA -1.009 57.175 58.200 -0.027 0.000 0.817 167 S CB 0.365 63.661 63.200 0.161 0.000 1.131 167 S HN 0.298 nan 8.310 nan 0.000 0.467 168 F N 1.762 121.776 119.950 0.106 0.000 2.427 168 F HA 0.590 5.118 4.527 0.001 0.000 0.352 168 F C 1.452 177.315 175.800 0.105 0.000 1.100 168 F CA 0.511 58.551 58.000 0.067 0.000 1.191 168 F CB 0.647 39.674 39.000 0.045 0.000 1.128 168 F HN 0.954 nan 8.300 nan 0.000 0.533 169 G N 1.710 110.668 108.800 0.263 0.000 2.562 169 G HA2 0.149 4.109 3.960 0.000 0.000 0.275 169 G HA3 0.149 4.109 3.960 0.000 0.000 0.275 169 G C -1.200 173.837 174.900 0.229 0.000 1.196 169 G CA -0.308 44.918 45.100 0.210 0.000 0.908 169 G HN 0.673 nan 8.290 nan 0.000 0.524 170 H N -0.615 118.521 119.070 0.110 0.000 2.573 170 H HA 0.225 4.781 4.556 -0.000 0.000 0.351 170 H C 0.850 176.216 175.328 0.063 0.000 1.163 170 H CA -0.409 55.691 56.048 0.086 0.000 1.205 170 H CB 2.482 32.297 29.762 0.088 0.000 1.605 170 H HN 0.606 nan 8.280 nan 0.000 0.525 171 E N 2.211 122.259 120.200 -0.252 0.000 2.153 171 E HA -0.114 4.236 4.350 0.000 0.000 0.194 171 E C 1.230 177.876 176.600 0.077 0.000 0.988 171 E CA 1.536 57.886 56.400 -0.084 0.000 0.811 171 E CB 0.131 29.734 29.700 -0.161 0.000 0.746 171 E HN 0.337 nan 8.360 nan 0.000 0.466 172 V N -0.919 119.156 119.914 0.269 0.000 3.219 172 V HA 0.289 4.409 4.120 0.000 0.000 0.240 172 V C 0.381 176.585 176.094 0.184 0.000 1.222 172 V CA -0.128 62.301 62.300 0.215 0.000 1.181 172 V CB 0.212 32.143 31.823 0.180 0.000 0.941 172 V HN 0.068 nan 8.190 nan 0.000 0.471 173 L N 2.036 123.400 121.223 0.235 0.000 2.349 173 L HA 0.347 4.687 4.340 0.000 0.000 0.275 173 L C -0.128 176.770 176.870 0.047 0.000 1.115 173 L CA 0.186 55.010 54.840 -0.026 0.000 0.820 173 L CB 0.483 42.353 42.059 -0.315 0.000 1.135 173 L HN 0.276 nan 8.230 nan 0.000 0.445 174 N N 3.294 121.999 118.700 0.008 0.000 2.918 174 N HA 0.205 4.945 4.740 0.000 0.000 0.247 174 N C 0.909 176.460 175.510 0.068 0.000 1.117 174 N CA -0.274 52.817 53.050 0.068 0.000 1.005 174 N CB 0.681 39.222 38.487 0.091 0.000 1.297 174 N HN 0.566 nan 8.380 nan 0.000 0.513 175 L N 0.301 121.584 121.223 0.101 0.000 2.201 175 L HA -0.131 4.209 4.340 0.000 0.000 0.212 175 L C 2.373 179.365 176.870 0.203 0.000 1.105 175 L CA 1.065 55.992 54.840 0.145 0.000 0.775 175 L CB -0.506 41.677 42.059 0.207 0.000 0.913 175 L HN 0.591 nan 8.230 nan 0.000 0.440 176 T N -3.582 111.087 114.554 0.192 0.000 3.129 176 T HA 0.038 4.389 4.350 0.000 0.000 0.251 176 T C 1.380 176.218 174.700 0.230 0.000 1.117 176 T CA 0.098 62.322 62.100 0.206 0.000 1.034 176 T CB 0.037 69.010 68.868 0.175 0.000 0.968 176 T HN 0.331 nan 8.240 nan 0.000 0.526 177 R N 0.882 121.546 120.500 0.272 0.000 2.569 177 R HA 0.223 4.563 4.340 0.000 0.000 0.422 177 R C 0.293 176.919 176.300 0.543 0.000 0.980 177 R CA 0.005 56.372 56.100 0.445 0.000 1.164 177 R CB 0.259 30.780 30.300 0.370 0.000 1.520 177 R HN 0.386 nan 8.270 nan 0.000 0.567 178 N N -0.447 118.456 118.700 0.339 0.000 2.241 178 N HA 0.074 4.814 4.740 0.000 0.000 0.238 178 N C 0.932 176.605 175.510 0.272 0.000 1.244 178 N CA 0.457 53.625 53.050 0.196 0.000 0.880 178 N CB 1.097 39.509 38.487 -0.126 0.000 1.179 178 N HN 0.196 nan 8.380 nan 0.000 0.513 179 G N 0.383 109.461 108.800 0.464 0.000 2.284 179 G HA2 -0.417 3.543 3.960 0.000 0.000 0.261 179 G HA3 -0.417 3.543 3.960 0.000 0.000 0.261 179 G C 0.589 175.750 174.900 0.434 0.000 0.997 179 G CA 0.684 46.097 45.100 0.522 0.000 0.621 179 G HN 0.307 nan 8.290 nan 0.000 0.534 180 Y N 0.956 121.344 120.300 0.146 0.000 2.133 180 Y HA 0.335 4.885 4.550 -0.000 0.000 0.287 180 Y C 2.300 178.344 175.900 0.239 0.000 1.134 180 Y CA 1.647 59.854 58.100 0.179 0.000 1.133 180 Y CB -0.865 37.714 38.460 0.198 0.000 0.987 180 Y HN 1.479 nan 8.280 nan 0.000 0.502 181 G N -0.471 108.568 108.800 0.397 0.000 2.746 181 G HA2 0.151 4.111 3.960 0.000 0.000 0.685 181 G HA3 0.151 4.111 3.960 0.000 0.000 0.685 181 G C -0.558 174.510 174.900 0.279 0.000 1.350 181 G CA -0.327 44.943 45.100 0.284 0.000 0.837 181 G HN 0.896 nan 8.290 nan 0.000 0.564 182 S N -1.592 114.251 115.700 0.238 0.000 2.567 182 S HA 0.745 5.215 4.470 0.000 0.000 0.270 182 S C -0.336 174.406 174.600 0.235 0.000 1.152 182 S CA 0.160 58.510 58.200 0.249 0.000 0.835 182 S CB 1.553 64.911 63.200 0.262 0.000 1.115 182 S HN 1.698 nan 8.310 nan 0.000 0.459 183 T N 3.413 118.124 114.554 0.260 0.000 2.871 183 T HA 0.205 4.555 4.350 0.000 0.000 0.296 183 T C -0.359 174.500 174.700 0.265 0.000 0.998 183 T CA 0.150 62.390 62.100 0.233 0.000 1.162 183 T CB 0.014 69.037 68.868 0.258 0.000 0.947 183 T HN 0.481 nan 8.240 nan 0.000 0.536 184 Q N 2.368 122.258 119.800 0.150 0.000 2.256 184 Q HA 0.338 4.678 4.340 0.000 0.000 0.257 184 Q C -1.083 174.960 176.000 0.071 0.000 0.936 184 Q CA -0.356 55.554 55.803 0.178 0.000 0.903 184 Q CB 1.395 30.226 28.738 0.154 0.000 1.263 184 Q HN 0.643 nan 8.270 nan 0.000 0.440 185 Y N 1.822 122.184 120.300 0.102 0.000 2.345 185 Y HA 0.420 4.970 4.550 -0.000 0.000 0.331 185 Y C 0.186 176.166 175.900 0.134 0.000 0.959 185 Y CA -0.476 57.695 58.100 0.119 0.000 1.204 185 Y CB 1.063 39.558 38.460 0.059 0.000 1.135 185 Y HN 0.427 nan 8.280 nan 0.000 0.477 186 I N 4.921 125.651 120.570 0.266 0.000 2.297 186 I HA 0.346 4.516 4.170 0.000 0.000 0.291 186 I C -0.024 176.287 176.117 0.323 0.000 1.033 186 I CA -0.624 60.831 61.300 0.259 0.000 1.253 186 I CB 0.750 38.864 38.000 0.190 0.000 1.396 186 I HN 0.440 nan 8.210 nan 0.000 0.476 187 R N 6.149 126.845 120.500 0.326 0.000 2.248 187 R HA 0.444 4.784 4.340 0.000 0.000 0.328 187 R C -1.065 175.503 176.300 0.447 0.000 1.067 187 R CA -0.040 56.278 56.100 0.363 0.000 0.924 187 R CB 0.579 31.060 30.300 0.301 0.000 1.013 187 R HN 0.430 nan 8.270 nan 0.000 0.454 188 F N 0.961 121.040 119.950 0.215 0.000 2.628 188 F HA 0.351 4.877 4.527 -0.001 0.000 0.309 188 F C -1.213 174.643 175.800 0.094 0.000 1.108 188 F CA -0.581 57.349 58.000 -0.118 0.000 0.971 188 F CB 2.193 41.071 39.000 -0.203 0.000 1.279 188 F HN 0.327 nan 8.300 nan 0.000 0.441 189 S N 5.695 120.753 115.700 -1.070 0.000 2.561 189 S HA 0.544 5.014 4.470 0.000 0.000 0.303 189 S C -2.321 171.560 174.600 -1.198 0.000 1.110 189 S CA -1.633 56.252 58.200 -0.525 0.000 1.034 189 S CB 1.831 65.166 63.200 0.225 0.000 1.010 189 S HN 0.519 nan 8.310 nan 0.000 0.482 190 P HA 0.182 nan 4.420 nan 0.000 0.249 190 P C -0.055 177.127 177.300 -0.197 0.000 1.229 190 P CA 0.297 63.169 63.100 -0.381 0.000 0.788 190 P CB 0.183 31.756 31.700 -0.210 0.000 1.072 191 D N -0.933 119.403 120.400 -0.108 0.000 2.360 191 D HA 0.141 4.781 4.640 0.000 0.000 0.210 191 D C 0.181 176.145 176.300 -0.560 0.000 1.047 191 D CA 0.551 54.409 54.000 -0.236 0.000 0.854 191 D CB 0.223 40.953 40.800 -0.116 0.000 0.936 191 D HN 0.200 nan 8.370 nan 0.000 0.514 192 F N -0.515 119.395 119.950 -0.067 0.000 2.613 192 F HA 0.451 4.978 4.527 -0.001 0.000 0.314 192 F C 0.482 176.371 175.800 0.149 0.000 1.075 192 F CA -0.764 57.240 58.000 0.007 0.000 0.945 192 F CB 2.349 41.308 39.000 -0.068 0.000 1.310 192 F HN -0.446 nan 8.300 nan 0.000 0.467 193 T N 0.869 115.668 114.554 0.408 0.000 2.754 193 T HA 0.718 5.068 4.350 0.000 0.000 0.296 193 T C -1.756 173.212 174.700 0.446 0.000 1.205 193 T CA -0.564 61.782 62.100 0.411 0.000 1.009 193 T CB 1.026 70.076 68.868 0.303 0.000 1.368 193 T HN 0.447 nan 8.240 nan 0.000 0.509 194 F N -0.543 119.581 119.950 0.290 0.000 2.598 194 F HA 0.926 5.454 4.527 0.001 0.000 0.327 194 F C 0.167 176.182 175.800 0.358 0.000 1.057 194 F CA -1.042 57.099 58.000 0.234 0.000 0.957 194 F CB 0.911 39.938 39.000 0.044 0.000 1.278 194 F HN 0.691 nan 8.300 nan 0.000 0.484 195 G N 0.327 109.440 108.800 0.523 0.000 2.461 195 G HA2 0.671 4.631 3.960 0.000 0.000 0.329 195 G HA3 0.671 4.631 3.960 0.000 0.000 0.329 195 G C -1.861 173.336 174.900 0.494 0.000 1.170 195 G CA -0.868 44.480 45.100 0.413 0.000 0.935 195 G HN 0.980 nan 8.290 nan 0.000 0.492 196 F N -1.888 118.189 119.950 0.212 0.000 2.668 196 F HA 0.674 5.198 4.527 -0.004 0.000 0.309 196 F C -0.752 175.165 175.800 0.195 0.000 1.117 196 F CA -1.386 56.743 58.000 0.215 0.000 0.951 196 F CB 1.375 40.498 39.000 0.206 0.000 1.323 196 F HN 0.408 nan 8.300 nan 0.000 0.451 197 E N 1.189 121.557 120.200 0.281 0.000 2.204 197 E HA 0.492 4.842 4.350 0.000 0.000 0.276 197 E C -1.348 175.438 176.600 0.310 0.000 0.974 197 E CA -0.803 55.710 56.400 0.189 0.000 0.815 197 E CB 2.237 32.015 29.700 0.129 0.000 1.119 197 E HN 0.596 nan 8.360 nan 0.000 0.393 198 E N 0.688 121.078 120.200 0.317 0.000 2.356 198 E HA 0.274 4.624 4.350 0.000 0.000 0.275 198 E C -1.749 174.999 176.600 0.247 0.000 0.904 198 E CA -0.644 55.911 56.400 0.259 0.000 0.757 198 E CB 1.807 31.596 29.700 0.150 0.000 1.232 198 E HN 0.261 nan 8.360 nan 0.000 0.442 199 S N 3.369 119.164 115.700 0.157 0.000 2.422 199 S HA 0.518 4.988 4.470 0.000 0.000 0.308 199 S C -0.314 174.358 174.600 0.119 0.000 1.097 199 S CA -0.725 57.557 58.200 0.135 0.000 1.099 199 S CB 0.109 63.365 63.200 0.094 0.000 0.976 199 S HN 0.398 nan 8.310 nan 0.000 0.471 200 L N 2.892 124.202 121.223 0.145 0.000 2.325 200 L HA 0.445 4.785 4.340 0.000 0.000 0.279 200 L C 0.541 177.469 176.870 0.098 0.000 1.054 200 L CA -0.659 54.258 54.840 0.127 0.000 0.804 200 L CB 0.835 43.000 42.059 0.176 0.000 1.200 200 L HN 0.544 nan 8.230 nan 0.000 0.436 201 E N 1.748 121.995 120.200 0.079 0.000 2.301 201 E HA 0.527 4.877 4.350 0.000 0.000 0.275 201 E C -0.694 175.937 176.600 0.052 0.000 1.030 201 E CA -0.242 56.194 56.400 0.059 0.000 0.852 201 E CB 2.429 32.159 29.700 0.049 0.000 1.060 201 E HN 0.342 nan 8.360 nan 0.000 0.401 206 P HA -0.013 nan 4.420 nan 0.000 0.220 206 P C 0.898 178.209 177.300 0.019 0.000 1.148 206 P CA 0.623 63.734 63.100 0.019 0.000 0.803 206 P CB 0.372 32.081 31.700 0.015 0.000 0.782 207 L N -0.908 120.324 121.223 0.016 0.000 2.645 207 L HA 0.057 4.397 4.340 0.000 0.000 0.235 207 L C 2.102 178.981 176.870 0.015 0.000 1.150 207 L CA 0.356 55.204 54.840 0.013 0.000 0.911 207 L CB -1.736 40.328 42.059 0.009 0.000 1.077 207 L HN -0.072 nan 8.230 nan 0.000 0.438 208 L N 0.125 121.361 121.223 0.021 0.000 2.027 208 L HA 0.182 4.522 4.340 0.000 0.000 0.206 208 L C 1.544 178.429 176.870 0.025 0.000 1.074 208 L CA 1.465 56.320 54.840 0.025 0.000 0.745 208 L CB -0.801 41.283 42.059 0.041 0.000 0.898 208 L HN 0.421 nan 8.230 nan 0.000 0.433 209 G N -1.356 107.463 108.800 0.031 0.000 2.641 209 G HA2 -0.158 3.802 3.960 0.000 0.000 0.254 209 G HA3 -0.158 3.802 3.960 0.000 0.000 0.254 209 G C 0.005 174.934 174.900 0.048 0.000 1.315 209 G CA -0.031 45.089 45.100 0.033 0.000 0.907 209 G HN 1.057 nan 8.290 nan 0.000 0.572 210 A N -0.055 122.792 122.820 0.045 0.000 2.363 210 A HA 0.755 5.075 4.320 0.000 0.000 0.270 210 A C 0.996 178.597 177.584 0.027 0.000 1.121 210 A CA 1.020 53.098 52.037 0.068 0.000 0.800 210 A CB 0.540 19.579 19.000 0.065 0.000 1.052 210 A HN 2.324 nan 8.150 nan 0.000 0.493 211 G N 0.920 109.757 108.800 0.062 0.000 2.477 211 G HA2 0.532 4.492 3.960 0.000 0.000 0.304 211 G HA3 0.532 4.492 3.960 0.000 0.000 0.304 211 G C -0.517 174.180 174.900 -0.339 0.000 1.175 211 G CA -0.742 44.234 45.100 -0.206 0.000 0.907 211 G HN 0.692 nan 8.290 nan 0.000 0.509 212 K N 0.766 120.802 120.400 -0.607 0.000 2.367 212 K HA 0.392 4.712 4.320 0.000 0.000 0.263 212 K C -1.256 174.832 176.600 -0.854 0.000 1.000 212 K CA -0.160 55.835 56.287 -0.487 0.000 0.891 212 K CB 1.326 33.666 32.500 -0.266 0.000 1.117 212 K HN 0.328 nan 8.250 nan 0.000 0.443 213 F N 0.963 120.515 119.950 -0.662 0.000 2.541 213 F HA 0.609 5.150 4.527 0.022 0.000 0.331 213 F C 0.397 175.632 175.800 -0.942 0.000 1.057 213 F CA -0.987 56.471 58.000 -0.904 0.000 0.975 213 F CB 1.527 39.812 39.000 -1.192 0.000 1.246 213 F HN 0.385 nan 8.300 nan 0.000 0.484 214 A N 0.626 123.040 122.820 -0.675 0.000 2.330 214 A HA 0.638 4.958 4.320 0.000 0.000 0.327 214 A C -0.545 176.996 177.584 -0.072 0.000 1.155 214 A CA -0.616 51.080 52.037 -0.568 0.000 0.803 214 A CB 0.495 18.769 19.000 -1.210 0.000 1.208 214 A HN 0.677 nan 8.150 nan 0.000 0.477 215 T N 1.905 116.448 114.554 -0.017 0.000 2.916 215 T HA 0.116 4.466 4.350 0.000 0.000 0.303 215 T C 0.040 174.823 174.700 0.138 0.000 1.025 215 T CA 0.296 62.395 62.100 -0.002 0.000 1.142 215 T CB 0.300 68.794 68.868 -0.623 0.000 0.947 215 T HN 0.644 nan 8.240 nan 0.000 0.544 216 D N 4.046 124.577 120.400 0.217 0.000 2.371 216 D HA 0.080 4.720 4.640 0.000 0.000 0.256 216 D C -1.213 175.197 176.300 0.182 0.000 1.193 216 D CA -2.172 52.007 54.000 0.298 0.000 0.881 216 D CB 1.443 42.362 40.800 0.199 0.000 1.143 216 D HN 0.173 nan 8.370 nan 0.000 0.473 217 P HA -0.091 nan 4.420 nan 0.000 0.225 217 P C 0.913 178.253 177.300 0.068 0.000 1.148 217 P CA 0.591 63.796 63.100 0.174 0.000 0.779 217 P CB 0.183 31.956 31.700 0.121 0.000 0.780 218 A N -0.081 122.709 122.820 -0.050 0.000 1.969 218 A HA -0.077 4.243 4.320 0.000 0.000 0.218 218 A C 2.363 179.869 177.584 -0.129 0.000 1.169 218 A CA 1.364 53.280 52.037 -0.202 0.000 0.635 218 A CB -1.470 17.262 19.000 -0.447 0.000 0.810 218 A HN 0.073 nan 8.150 nan 0.000 0.445 219 V N -0.457 119.455 119.914 -0.002 0.000 2.307 219 V HA -0.194 3.926 4.120 0.000 0.000 0.245 219 V C 2.730 178.862 176.094 0.063 0.000 1.045 219 V CA 2.408 64.769 62.300 0.102 0.000 1.024 219 V CB -1.196 30.720 31.823 0.155 0.000 0.651 219 V HN 0.580 nan 8.190 nan 0.000 0.449 220 T N 0.676 115.304 114.554 0.123 0.000 2.720 220 T HA -0.200 4.150 4.350 0.000 0.000 0.268 220 T C 1.889 176.597 174.700 0.013 0.000 1.037 220 T CA 1.900 64.131 62.100 0.219 0.000 1.144 220 T CB -0.349 68.786 68.868 0.446 0.000 0.864 220 T HN 0.280 nan 8.240 nan 0.000 0.444 221 L N 1.426 122.468 121.223 -0.300 0.000 2.056 221 L HA 0.163 4.503 4.340 0.000 0.000 0.207 221 L C 2.603 179.172 176.870 -0.502 0.000 1.078 221 L CA 1.804 56.200 54.840 -0.740 0.000 0.749 221 L CB -1.167 40.241 42.059 -1.085 0.000 0.901 221 L HN 0.215 nan 8.230 nan 0.000 0.433 222 A N -1.278 121.255 122.820 -0.478 0.000 1.908 222 A HA -0.324 3.996 4.320 0.000 0.000 0.218 222 A C 2.277 179.643 177.584 -0.364 0.000 1.181 222 A CA 1.865 53.509 52.037 -0.655 0.000 0.627 222 A CB -1.140 17.106 19.000 -1.256 0.000 0.818 222 A HN 0.753 nan 8.150 nan 0.000 0.445 223 H N -0.305 118.626 119.070 -0.232 0.000 2.289 223 H HA -0.155 4.400 4.556 -0.003 0.000 0.296 223 H C 1.961 177.229 175.328 -0.100 0.000 1.091 223 H CA 2.064 58.052 56.048 -0.099 0.000 1.274 223 H CB 0.101 29.910 29.762 0.077 0.000 1.364 223 H HN 0.399 nan 8.280 nan 0.000 0.490 224 E N 0.489 120.795 120.200 0.176 0.000 2.150 224 E HA -0.119 4.231 4.350 0.000 0.000 0.193 224 E C 2.582 179.199 176.600 0.029 0.000 0.985 224 E CA 0.723 57.252 56.400 0.216 0.000 0.814 224 E CB -0.201 29.605 29.700 0.177 0.000 0.752 224 E HN 0.575 nan 8.360 nan 0.000 0.466 225 L N 0.381 121.524 121.223 -0.133 0.000 2.083 225 L HA -0.149 4.191 4.340 0.000 0.000 0.209 225 L C 2.451 179.225 176.870 -0.160 0.000 1.083 225 L CA 0.799 55.544 54.840 -0.159 0.000 0.752 225 L CB -0.384 41.503 42.059 -0.287 0.000 0.899 225 L HN 0.090 nan 8.230 nan 0.000 0.433 226 I N -1.250 119.173 120.570 -0.246 0.000 2.252 226 I HA -0.290 3.880 4.170 0.000 0.000 0.245 226 I C 2.613 178.386 176.117 -0.574 0.000 1.102 226 I CA 0.962 62.050 61.300 -0.354 0.000 1.385 226 I CB -0.511 37.274 38.000 -0.359 0.000 1.064 226 I HN 0.285 nan 8.210 nan 0.000 0.414 227 H N 0.718 119.577 119.070 -0.352 0.000 2.387 227 H HA -0.111 4.447 4.556 0.003 0.000 0.299 227 H C 2.349 177.622 175.328 -0.091 0.000 1.099 227 H CA 1.634 57.554 56.048 -0.213 0.000 1.315 227 H CB -0.294 29.465 29.762 -0.004 0.000 1.380 227 H HN 0.380 nan 8.280 nan 0.000 0.513 228 A N 0.694 123.564 122.820 0.083 0.000 1.898 228 A HA -0.081 4.239 4.320 0.000 0.000 0.216 228 A C 2.865 180.527 177.584 0.130 0.000 1.181 228 A CA 1.518 53.624 52.037 0.115 0.000 0.620 228 A CB -1.097 17.962 19.000 0.099 0.000 0.819 228 A HN 0.463 nan 8.150 nan 0.000 0.442 229 G N -0.722 108.121 108.800 0.072 0.000 2.446 229 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 229 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 229 G C 1.359 176.441 174.900 0.303 0.000 1.168 229 G CA 1.249 46.465 45.100 0.194 0.000 0.771 229 G HN 0.799 nan 8.290 nan 0.000 0.551 230 H N 0.013 119.186 119.070 0.171 0.000 2.352 230 H HA 0.008 4.563 4.556 -0.002 0.000 0.299 230 H C 2.960 178.390 175.328 0.171 0.000 1.097 230 H CA 1.062 57.181 56.048 0.119 0.000 1.311 230 H CB 0.096 29.898 29.762 0.067 0.000 1.377 230 H HN 0.258 nan 8.280 nan 0.000 0.504 231 R N 0.298 120.978 120.500 0.301 0.000 2.119 231 R HA 0.014 4.354 4.340 0.000 0.000 0.222 231 R C 2.219 178.662 176.300 0.238 0.000 1.088 231 R CA 0.449 56.696 56.100 0.245 0.000 0.984 231 R CB 0.046 30.470 30.300 0.207 0.000 0.884 231 R HN 0.255 nan 8.270 nan 0.000 0.447 232 L N -0.633 120.729 121.223 0.232 0.000 2.141 232 L HA -0.139 4.201 4.340 0.000 0.000 0.209 232 L C 1.214 178.093 176.870 0.015 0.000 1.094 232 L CA 1.189 56.106 54.840 0.128 0.000 0.763 232 L CB -0.059 42.052 42.059 0.086 0.000 0.908 232 L HN 0.209 nan 8.230 nan 0.000 0.437 233 Y N -0.453 119.986 120.300 0.232 0.000 2.457 233 Y HA 0.235 4.786 4.550 0.001 0.000 0.263 233 Y C 1.656 177.793 175.900 0.394 0.000 1.164 233 Y CA 0.274 58.563 58.100 0.315 0.000 1.274 233 Y CB 0.146 38.798 38.460 0.320 0.000 1.097 233 Y HN 0.196 nan 8.280 nan 0.000 0.523 234 G N 1.957 110.985 108.800 0.379 0.000 2.221 234 G HA2 -0.308 3.652 3.960 0.000 0.000 0.265 234 G HA3 -0.308 3.652 3.960 0.000 0.000 0.265 234 G C 0.507 175.517 174.900 0.184 0.000 1.041 234 G CA 0.739 46.035 45.100 0.327 0.000 0.807 234 G HN 0.675 nan 8.290 nan 0.000 0.502 235 I N -3.075 117.479 120.570 -0.028 0.000 3.707 235 I HA 0.771 4.941 4.170 0.000 0.000 0.330 235 I C 0.979 176.835 176.117 -0.435 0.000 1.572 235 I CA -0.258 60.618 61.300 -0.707 0.000 1.104 235 I CB 0.453 38.151 38.000 -0.503 0.000 1.240 235 I HN 0.351 nan 8.210 nan 0.000 0.475 236 A N 1.775 124.554 122.820 -0.068 0.000 2.483 236 A HA 0.502 4.822 4.320 0.000 0.000 0.238 236 A C 0.113 177.707 177.584 0.018 0.000 1.070 236 A CA -0.080 51.975 52.037 0.030 0.000 0.770 236 A CB 0.099 19.178 19.000 0.132 0.000 1.008 236 A HN 0.503 nan 8.150 nan 0.000 0.497 237 I N 2.431 122.966 120.570 -0.057 0.000 2.441 237 I HA 0.009 4.179 4.170 0.000 0.000 0.287 237 I C 0.846 176.926 176.117 -0.062 0.000 1.049 237 I CA -0.435 60.770 61.300 -0.159 0.000 1.381 237 I CB 0.403 38.246 38.000 -0.262 0.000 1.409 237 I HN 0.664 nan 8.210 nan 0.000 0.523 238 N N 9.362 128.018 118.700 -0.072 0.000 2.236 238 N HA -0.066 4.674 4.740 0.000 0.000 0.274 238 N C -1.453 174.021 175.510 -0.060 0.000 1.339 238 N CA -0.711 52.313 53.050 -0.044 0.000 0.845 238 N CB 0.880 39.331 38.487 -0.061 0.000 1.091 238 N HN 0.369 nan 8.380 nan 0.000 0.489 239 P HA -0.097 nan 4.420 nan 0.000 0.234 239 P C 0.533 177.804 177.300 -0.048 0.000 1.167 239 P CA 0.690 63.778 63.100 -0.019 0.000 0.763 239 P CB 0.090 31.793 31.700 0.006 0.000 0.835 240 N N -0.137 118.521 118.700 -0.069 0.000 2.515 240 N HA -0.084 4.656 4.740 0.000 0.000 0.185 240 N C 0.447 175.849 175.510 -0.180 0.000 1.109 240 N CA 0.412 53.407 53.050 -0.091 0.000 0.903 240 N CB -0.595 37.852 38.487 -0.068 0.000 0.969 240 N HN -0.087 nan 8.380 nan 0.000 0.450 241 R N 1.389 121.724 120.500 -0.274 0.000 2.220 241 R HA 0.317 4.657 4.340 0.000 0.000 0.340 241 R C -0.178 175.730 176.300 -0.652 0.000 1.076 241 R CA -0.526 55.202 56.100 -0.621 0.000 0.920 241 R CB 0.271 30.108 30.300 -0.771 0.000 1.062 241 R HN 0.185 nan 8.270 nan 0.000 0.469 242 V N -0.440 119.171 119.914 -0.505 0.000 3.114 242 V HA 0.647 4.767 4.120 0.000 0.000 0.308 242 V C -0.740 175.331 176.094 -0.038 0.000 1.168 242 V CA -1.277 60.968 62.300 -0.092 0.000 1.015 242 V CB 2.176 33.998 31.823 -0.001 0.000 1.050 242 V HN 0.359 nan 8.190 nan 0.000 0.433 243 F N 2.651 122.738 119.950 0.228 0.000 2.399 243 F HA 0.856 5.385 4.527 0.003 0.000 0.334 243 F C 0.582 176.431 175.800 0.082 0.000 1.097 243 F CA -0.002 58.095 58.000 0.161 0.000 1.076 243 F CB 1.671 40.748 39.000 0.128 0.000 1.162 243 F HN 0.867 nan 8.300 nan 0.000 0.495 258 V N 3.501 123.546 119.914 0.218 0.000 2.817 258 V HA 0.563 4.683 4.120 0.000 0.000 0.303 258 V C -0.803 175.454 176.094 0.271 0.000 1.151 258 V CA 0.121 62.552 62.300 0.219 0.000 0.929 258 V CB 1.966 33.904 31.823 0.193 0.000 1.030 258 V HN 0.770 nan 8.190 nan 0.000 0.427 259 S N 6.013 121.826 115.700 0.189 0.000 2.592 259 S HA 0.395 4.865 4.470 0.000 0.000 0.271 259 S C 0.896 175.728 174.600 0.387 0.000 1.326 259 S CA -0.243 58.093 58.200 0.226 0.000 1.024 259 S CB 0.814 64.087 63.200 0.122 0.000 0.921 259 S HN 0.612 nan 8.310 nan 0.000 0.527 260 F N 1.249 121.293 119.950 0.155 0.000 2.126 260 F HA -0.013 4.515 4.527 0.002 0.000 0.299 260 F C 2.539 178.412 175.800 0.122 0.000 1.096 260 F CA 1.609 59.722 58.000 0.188 0.000 1.255 260 F CB -1.404 37.701 39.000 0.175 0.000 0.997 260 F HN 0.776 nan 8.300 nan 0.000 0.479 261 E N 0.459 120.825 120.200 0.277 0.000 2.118 261 E HA -0.189 4.161 4.350 0.000 0.000 0.195 261 E C 1.971 178.726 176.600 0.258 0.000 0.992 261 E CA 1.519 58.051 56.400 0.220 0.000 0.804 261 E CB -0.157 29.660 29.700 0.195 0.000 0.741 261 E HN 0.232 nan 8.360 nan 0.000 0.458 262 E N 0.058 120.364 120.200 0.177 0.000 2.072 262 E HA -0.088 4.262 4.350 0.000 0.000 0.190 262 E C 2.311 178.914 176.600 0.005 0.000 0.982 262 E CA 0.750 57.163 56.400 0.022 0.000 0.803 262 E CB -0.267 29.165 29.700 -0.446 0.000 0.755 262 E HN 0.375 nan 8.360 nan 0.000 0.453 263 L N 0.658 121.919 121.223 0.063 0.000 2.046 263 L HA -0.126 4.214 4.340 0.000 0.000 0.208 263 L C 2.828 179.816 176.870 0.196 0.000 1.077 263 L CA 1.212 56.140 54.840 0.147 0.000 0.747 263 L CB -0.427 41.733 42.059 0.169 0.000 0.896 263 L HN 0.064 nan 8.230 nan 0.000 0.432 264 R N -0.089 120.508 120.500 0.162 0.000 2.073 264 R HA -0.162 4.178 4.340 0.000 0.000 0.234 264 R C 2.127 178.504 176.300 0.128 0.000 1.134 264 R CA 2.094 58.266 56.100 0.120 0.000 0.952 264 R CB -0.381 29.953 30.300 0.057 0.000 0.850 264 R HN 0.209 nan 8.270 nan 0.000 0.433 265 T N 0.438 115.063 114.554 0.118 0.000 2.867 265 T HA -0.110 4.240 4.350 0.000 0.000 0.268 265 T C 1.269 175.977 174.700 0.014 0.000 1.057 265 T CA 1.281 63.352 62.100 -0.048 0.000 1.136 265 T CB -0.287 68.283 68.868 -0.497 0.000 0.874 265 T HN 0.257 nan 8.240 nan 0.000 0.466 266 F N 1.598 121.595 119.950 0.078 0.000 2.146 266 F HA 0.225 4.752 4.527 0.001 0.000 0.298 266 F C 1.658 177.541 175.800 0.138 0.000 1.096 266 F CA 1.114 59.242 58.000 0.214 0.000 1.275 266 F CB -0.556 38.641 39.000 0.328 0.000 1.008 266 F HN 0.378 nan 8.300 nan 0.000 0.480 267 G N -0.218 108.749 108.800 0.278 0.000 2.562 267 G HA2 0.142 4.102 3.960 0.000 0.000 0.250 267 G HA3 0.142 4.102 3.960 0.000 0.000 0.250 267 G C 0.695 175.703 174.900 0.180 0.000 1.269 267 G CA -0.055 45.132 45.100 0.144 0.000 0.919 267 G HN 1.505 nan 8.290 nan 0.000 0.574 268 G N -1.743 107.093 108.800 0.060 0.000 2.582 268 G HA2 -0.164 3.796 3.960 0.000 0.000 0.288 268 G HA3 -0.164 3.796 3.960 0.000 0.000 0.288 268 G C 0.792 175.757 174.900 0.110 0.000 1.247 268 G CA 1.304 46.411 45.100 0.013 0.000 0.972 268 G HN 1.902 nan 8.290 nan 0.000 0.557 269 H N 0.865 119.966 119.070 0.051 0.000 2.495 269 H HA 0.051 4.616 4.556 0.015 0.000 0.287 269 H C 2.400 177.655 175.328 -0.121 0.000 1.033 269 H CA 1.484 57.492 56.048 -0.068 0.000 1.307 269 H CB -0.406 29.317 29.762 -0.065 0.000 1.401 269 H HN 0.480 nan 8.280 nan 0.000 0.555 270 D N 0.666 121.210 120.400 0.240 0.000 2.123 270 D HA -0.116 4.524 4.640 0.000 0.000 0.196 270 D C 2.203 178.627 176.300 0.208 0.000 0.992 270 D CA 1.461 55.647 54.000 0.310 0.000 0.833 270 D CB -0.257 40.736 40.800 0.322 0.000 0.954 270 D HN 0.364 nan 8.370 nan 0.000 0.455 271 A N 0.427 123.336 122.820 0.147 0.000 2.067 271 A HA -0.156 4.164 4.320 0.000 0.000 0.219 271 A C 1.860 179.443 177.584 -0.000 0.000 1.158 271 A CA 1.045 53.137 52.037 0.092 0.000 0.661 271 A CB -0.308 18.747 19.000 0.091 0.000 0.801 271 A HN 0.169 nan 8.150 nan 0.000 0.452 272 K N -1.110 119.217 120.400 -0.122 0.000 2.439 272 K HA -0.027 4.293 4.320 0.000 0.000 0.197 272 K C 0.839 177.268 176.600 -0.286 0.000 1.041 272 K CA 0.836 56.988 56.287 -0.226 0.000 0.970 272 K CB -0.241 32.069 32.500 -0.317 0.000 0.773 272 K HN 0.521 nan 8.250 nan 0.000 0.479 273 F N 1.238 121.163 119.950 -0.042 0.000 2.502 273 F HA 0.049 4.576 4.527 0.001 0.000 0.298 273 F C 0.979 176.787 175.800 0.013 0.000 1.111 273 F CA 0.158 58.115 58.000 -0.072 0.000 1.445 273 F CB -0.295 38.537 39.000 -0.279 0.000 1.081 273 F HN -0.136 nan 8.300 nan 0.000 0.558 274 I N 2.250 122.868 120.570 0.080 0.000 2.421 274 I HA 0.012 4.182 4.170 0.000 0.000 0.291 274 I C 0.072 176.187 176.117 -0.004 0.000 1.089 274 I CA -0.652 60.605 61.300 -0.071 0.000 1.354 274 I CB -0.292 37.650 38.000 -0.096 0.000 1.413 274 I HN 0.039 nan 8.210 nan 0.000 0.513 275 D N 4.300 124.705 120.400 0.009 0.000 2.399 275 D HA 0.008 4.648 4.640 0.000 0.000 0.241 275 D C 0.938 177.236 176.300 -0.003 0.000 1.133 275 D CA -0.284 53.725 54.000 0.015 0.000 0.890 275 D CB 1.110 41.929 40.800 0.031 0.000 1.201 275 D HN 0.364 nan 8.370 nan 0.000 0.432 276 S N 0.816 116.514 115.700 -0.004 0.000 2.387 276 S HA -0.140 4.330 4.470 0.000 0.000 0.230 276 S C 1.831 176.420 174.600 -0.019 0.000 1.035 276 S CA 0.833 59.031 58.200 -0.003 0.000 1.014 276 S CB -0.386 62.811 63.200 -0.006 0.000 0.836 276 S HN 0.522 nan 8.310 nan 0.000 0.466 277 L N 0.775 121.978 121.223 -0.033 0.000 2.056 277 L HA -0.127 4.213 4.340 0.000 0.000 0.207 277 L C 2.749 179.551 176.870 -0.113 0.000 1.078 277 L CA 1.103 55.910 54.840 -0.056 0.000 0.749 277 L CB -0.519 41.513 42.059 -0.045 0.000 0.901 277 L HN 0.250 nan 8.230 nan 0.000 0.433 278 Q N 0.342 120.059 119.800 -0.137 0.000 2.050 278 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 278 Q C 2.123 177.866 176.000 -0.427 0.000 0.980 278 Q CA 1.634 57.249 55.803 -0.314 0.000 0.840 278 Q CB -0.072 28.561 28.738 -0.176 0.000 0.898 278 Q HN 0.322 nan 8.270 nan 0.000 0.424 279 E N 0.118 120.260 120.200 -0.096 0.000 2.058 279 E HA -0.168 4.182 4.350 0.000 0.000 0.194 279 E C 1.730 178.387 176.600 0.094 0.000 0.997 279 E CA 1.199 57.670 56.400 0.119 0.000 0.801 279 E CB -0.363 29.424 29.700 0.144 0.000 0.746 279 E HN 0.442 nan 8.360 nan 0.000 0.450 280 N N 1.058 119.760 118.700 0.004 0.000 2.104 280 N HA -0.182 4.558 4.740 0.000 0.000 0.190 280 N C 1.807 177.305 175.510 -0.019 0.000 1.024 280 N CA 1.006 54.052 53.050 -0.005 0.000 0.853 280 N CB -0.360 38.111 38.487 -0.028 0.000 1.008 280 N HN 0.362 nan 8.380 nan 0.000 0.424 281 E N -0.380 119.759 120.200 -0.101 0.000 2.051 281 E HA -0.131 4.219 4.350 0.000 0.000 0.192 281 E C 1.375 177.986 176.600 0.019 0.000 0.991 281 E CA 0.879 57.214 56.400 -0.108 0.000 0.799 281 E CB -0.041 29.514 29.700 -0.240 0.000 0.748 281 E HN 0.159 nan 8.360 nan 0.000 0.449 282 F N 0.886 120.903 119.950 0.111 0.000 2.102 282 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 282 F C 2.581 178.523 175.800 0.238 0.000 1.105 282 F CA 1.286 59.402 58.000 0.193 0.000 1.239 282 F CB -0.899 38.306 39.000 0.341 0.000 0.991 282 F HN 0.006 nan 8.300 nan 0.000 0.474 283 R N 0.247 120.927 120.500 0.300 0.000 2.091 283 R HA -0.194 4.146 4.340 0.000 0.000 0.238 283 R C 2.243 178.540 176.300 -0.005 0.000 1.136 283 R CA 1.415 57.451 56.100 -0.107 0.000 0.959 283 R CB -0.658 29.520 30.300 -0.204 0.000 0.856 283 R HN 0.287 nan 8.270 nan 0.000 0.437 284 L N 0.072 121.313 121.223 0.029 0.000 2.046 284 L HA -0.179 4.161 4.340 0.000 0.000 0.208 284 L C 1.999 178.894 176.870 0.041 0.000 1.077 284 L CA 1.736 56.589 54.840 0.021 0.000 0.747 284 L CB -0.868 41.202 42.059 0.017 0.000 0.896 284 L HN 0.223 nan 8.230 nan 0.000 0.432 285 Y N -0.935 119.323 120.300 -0.070 0.000 2.114 285 Y HA -0.348 4.202 4.550 -0.000 0.000 0.282 285 Y C 2.170 177.925 175.900 -0.241 0.000 1.165 285 Y CA 2.257 60.248 58.100 -0.182 0.000 1.148 285 Y CB -0.457 37.847 38.460 -0.261 0.000 0.972 285 Y HN 0.294 nan 8.280 nan 0.000 0.504 286 Y N -1.880 118.509 120.300 0.149 0.000 2.395 286 Y HA -0.154 4.396 4.550 0.000 0.000 0.293 286 Y C 2.275 178.034 175.900 -0.234 0.000 1.123 286 Y CA 1.051 59.198 58.100 0.079 0.000 1.227 286 Y CB -1.234 37.431 38.460 0.342 0.000 1.012 286 Y HN 0.313 nan 8.280 nan 0.000 0.552 287 Y N 1.277 121.240 120.300 -0.562 0.000 2.128 287 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 287 Y C 1.797 177.403 175.900 -0.490 0.000 1.154 287 Y CA 1.988 59.409 58.100 -1.131 0.000 1.149 287 Y CB -0.924 36.921 38.460 -1.024 0.000 0.976 287 Y HN 0.153 nan 8.280 nan 0.000 0.505 288 N N -0.305 118.123 118.700 -0.454 0.000 2.104 288 N HA -0.184 4.556 4.740 0.000 0.000 0.190 288 N C 1.710 177.028 175.510 -0.320 0.000 1.024 288 N CA 1.265 54.062 53.050 -0.421 0.000 0.853 288 N CB -0.072 38.238 38.487 -0.295 0.000 1.008 288 N HN 0.187 nan 8.380 nan 0.000 0.424 289 K N 0.464 120.716 120.400 -0.246 0.000 2.057 289 K HA -0.081 4.239 4.320 0.000 0.000 0.207 289 K C 1.599 178.243 176.600 0.073 0.000 1.049 289 K CA 0.971 57.215 56.287 -0.072 0.000 0.931 289 K CB -0.499 32.043 32.500 0.070 0.000 0.714 289 K HN 0.193 nan 8.250 nan 0.000 0.440 290 F N 1.862 121.699 119.950 -0.187 0.000 2.171 290 F HA -0.100 4.427 4.527 0.000 0.000 0.300 290 F C 2.121 177.733 175.800 -0.315 0.000 1.090 290 F CA 1.037 58.896 58.000 -0.235 0.000 1.293 290 F CB -0.411 38.561 39.000 -0.046 0.000 1.013 290 F HN 0.014 nan 8.300 nan 0.000 0.486 291 K N -0.144 120.126 120.400 -0.217 0.000 2.148 291 K HA -0.154 4.166 4.320 0.000 0.000 0.204 291 K C 1.630 178.126 176.600 -0.172 0.000 1.050 291 K CA 1.441 57.576 56.287 -0.254 0.000 0.942 291 K CB -0.228 32.032 32.500 -0.399 0.000 0.724 291 K HN 0.134 nan 8.250 nan 0.000 0.446 292 D N 1.015 121.317 120.400 -0.163 0.000 2.144 292 D HA -0.111 4.529 4.640 0.000 0.000 0.200 292 D C 1.866 178.089 176.300 -0.129 0.000 0.978 292 D CA 0.989 54.921 54.000 -0.114 0.000 0.833 292 D CB -0.112 40.634 40.800 -0.090 0.000 0.961 292 D HN 0.176 nan 8.370 nan 0.000 0.470 293 I N 1.195 121.615 120.570 -0.250 0.000 2.226 293 I HA -0.247 3.923 4.170 0.000 0.000 0.245 293 I C 2.494 178.445 176.117 -0.276 0.000 1.100 293 I CA 0.946 61.958 61.300 -0.480 0.000 1.374 293 I CB -0.205 37.211 38.000 -0.973 0.000 1.057 293 I HN -0.080 nan 8.210 nan 0.000 0.413 294 A N 0.926 123.641 122.820 -0.175 0.000 1.883 294 A HA -0.235 4.085 4.320 0.000 0.000 0.217 294 A C 2.500 180.110 177.584 0.045 0.000 1.186 294 A CA 2.418 54.464 52.037 0.015 0.000 0.624 294 A CB -0.878 18.138 19.000 0.026 0.000 0.822 294 A HN 0.527 nan 8.150 nan 0.000 0.444 295 S N -1.047 114.645 115.700 -0.013 0.000 2.406 295 S HA -0.121 4.349 4.470 0.000 0.000 0.228 295 S C 1.831 176.439 174.600 0.014 0.000 1.020 295 S CA 1.632 59.830 58.200 -0.003 0.000 0.965 295 S CB -1.050 62.137 63.200 -0.020 0.000 0.798 295 S HN 0.503 nan 8.310 nan 0.000 0.488 296 T N 3.299 117.866 114.554 0.023 0.000 2.684 296 T HA 0.049 4.399 4.350 0.000 0.000 0.267 296 T C 1.699 176.465 174.700 0.109 0.000 1.036 296 T CA 1.493 63.640 62.100 0.079 0.000 1.148 296 T CB -0.592 68.354 68.868 0.130 0.000 0.863 296 T HN 0.304 nan 8.240 nan 0.000 0.436 297 L N 1.090 122.397 121.223 0.139 0.000 2.046 297 L HA -0.123 4.217 4.340 0.000 0.000 0.208 297 L C 2.554 179.415 176.870 -0.016 0.000 1.077 297 L CA 0.984 55.919 54.840 0.158 0.000 0.747 297 L CB -0.610 41.664 42.059 0.360 0.000 0.896 297 L HN 0.210 nan 8.230 nan 0.000 0.432 298 N N 0.288 118.959 118.700 -0.048 0.000 2.166 298 N HA -0.157 4.583 4.740 0.000 0.000 0.186 298 N C 1.658 177.132 175.510 -0.061 0.000 1.019 298 N CA 1.196 54.179 53.050 -0.112 0.000 0.856 298 N CB -0.110 38.336 38.487 -0.068 0.000 0.993 298 N HN 0.351 nan 8.380 nan 0.000 0.426 299 K N 0.509 120.899 120.400 -0.016 0.000 2.418 299 K HA 0.181 4.501 4.320 0.000 0.000 0.195 299 K C 0.386 176.991 176.600 0.008 0.000 1.035 299 K CA -0.096 56.190 56.287 -0.002 0.000 1.003 299 K CB 0.205 32.713 32.500 0.014 0.000 0.793 299 K HN 0.078 nan 8.250 nan 0.000 0.494 300 A N 1.854 124.683 122.820 0.015 0.000 2.524 300 A HA 0.001 4.321 4.320 0.000 0.000 0.250 300 A C 0.550 178.141 177.584 0.012 0.000 1.078 300 A CA 0.392 52.446 52.037 0.028 0.000 0.761 300 A CB 0.248 19.279 19.000 0.051 0.000 1.012 300 A HN 0.197 nan 8.150 nan 0.000 0.500 301 K N 0.722 121.134 120.400 0.021 0.000 2.425 301 K HA 0.138 4.458 4.320 0.000 0.000 0.201 301 K C 0.272 176.887 176.600 0.024 0.000 1.128 301 K CA 0.877 57.173 56.287 0.015 0.000 1.000 301 K CB 0.465 32.973 32.500 0.013 0.000 0.961 301 K HN 0.850 nan 8.250 nan 0.000 0.555 302 S N -0.179 115.543 115.700 0.038 0.000 2.625 302 S HA 0.617 5.087 4.470 0.000 0.000 0.271 302 S C -1.303 173.341 174.600 0.073 0.000 1.161 302 S CA -0.927 57.302 58.200 0.048 0.000 0.820 302 S CB 1.880 65.105 63.200 0.042 0.000 1.137 302 S HN 0.127 nan 8.310 nan 0.000 0.470 303 I N 1.331 121.954 120.570 0.089 0.000 2.802 303 I HA 0.769 4.939 4.170 0.000 0.000 0.298 303 I C -1.480 174.725 176.117 0.147 0.000 1.176 303 I CA -1.045 60.344 61.300 0.148 0.000 1.025 303 I CB 2.039 40.129 38.000 0.150 0.000 1.243 303 I HN 0.914 nan 8.210 nan 0.000 0.424 304 V N 2.630 122.656 119.914 0.187 0.000 2.914 304 V HA 0.926 5.046 4.120 0.000 0.000 0.314 304 V C 0.470 176.655 176.094 0.152 0.000 1.084 304 V CA 0.067 62.441 62.300 0.125 0.000 0.963 304 V CB 1.091 32.947 31.823 0.056 0.000 1.025 304 V HN 1.289 nan 8.190 nan 0.000 0.432 305 G N 0.578 109.434 108.800 0.094 0.000 2.176 305 G HA2 -0.049 3.911 3.960 0.000 0.000 0.252 305 G HA3 -0.049 3.911 3.960 0.000 0.000 0.252 305 G C 0.181 175.177 174.900 0.161 0.000 1.024 305 G CA 0.790 45.932 45.100 0.070 0.000 0.755 305 G HN 1.880 nan 8.290 nan 0.000 0.507 306 T N -2.059 112.605 114.554 0.183 0.000 2.957 306 T HA 0.574 4.924 4.350 0.000 0.000 0.336 306 T C 1.284 176.034 174.700 0.083 0.000 1.462 306 T CA 1.025 63.230 62.100 0.175 0.000 1.073 306 T CB 0.867 69.912 68.868 0.295 0.000 1.319 306 T HN 0.953 nan 8.240 nan 0.000 0.485 307 T N 0.838 115.410 114.554 0.030 0.000 3.088 307 T HA 0.445 4.795 4.350 0.000 0.000 0.259 307 T C 1.067 175.741 174.700 -0.044 0.000 1.122 307 T CA 0.415 62.511 62.100 -0.008 0.000 1.095 307 T CB -0.200 68.652 68.868 -0.027 0.000 0.930 307 T HN 0.899 nan 8.240 nan 0.000 0.508 308 A N 2.571 125.351 122.820 -0.067 0.000 2.498 308 A HA 0.512 4.832 4.320 0.000 0.000 0.239 308 A C 0.935 178.498 177.584 -0.034 0.000 1.068 308 A CA -0.256 51.701 52.037 -0.133 0.000 0.766 308 A CB -0.091 18.801 19.000 -0.180 0.000 1.003 308 A HN 0.715 nan 8.150 nan 0.000 0.497 309 S N 2.021 117.715 115.700 -0.010 0.000 2.584 309 S HA 0.168 4.638 4.470 0.000 0.000 0.270 309 S C 1.084 175.721 174.600 0.061 0.000 1.346 309 S CA 0.021 58.243 58.200 0.038 0.000 1.018 309 S CB 0.424 63.654 63.200 0.051 0.000 0.899 309 S HN 1.150 nan 8.310 nan 0.000 0.542 310 L N 1.032 122.283 121.223 0.048 0.000 2.042 310 L HA -0.137 4.203 4.340 0.000 0.000 0.210 310 L C 2.782 179.684 176.870 0.052 0.000 1.076 310 L CA 2.143 57.010 54.840 0.044 0.000 0.749 310 L CB -1.239 40.842 42.059 0.038 0.000 0.893 310 L HN 0.970 nan 8.230 nan 0.000 0.432 311 Q N -1.099 118.737 119.800 0.059 0.000 2.061 311 Q HA -0.319 4.021 4.340 0.000 0.000 0.204 311 Q C 2.324 178.370 176.000 0.078 0.000 0.984 311 Q CA 2.467 58.309 55.803 0.066 0.000 0.846 311 Q CB -0.776 27.999 28.738 0.063 0.000 0.902 311 Q HN 0.688 nan 8.270 nan 0.000 0.421 312 Y N 0.137 120.419 120.300 -0.029 0.000 2.145 312 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 312 Y C 2.296 178.125 175.900 -0.119 0.000 1.145 312 Y CA 2.029 60.091 58.100 -0.065 0.000 1.148 312 Y CB -0.157 38.252 38.460 -0.084 0.000 0.981 312 Y HN 0.089 nan 8.280 nan 0.000 0.507 313 M N 0.349 119.922 119.600 -0.044 0.000 2.132 313 M HA -0.188 4.292 4.480 0.000 0.000 0.263 313 M C 2.035 178.268 176.300 -0.112 0.000 1.065 313 M CA 1.666 56.822 55.300 -0.240 0.000 1.122 313 M CB -0.883 31.527 32.600 -0.317 0.000 1.365 313 M HN 0.241 nan 8.290 nan 0.000 0.411 314 K N -0.050 120.400 120.400 0.083 0.000 2.089 314 K HA -0.214 4.106 4.320 0.000 0.000 0.210 314 K C 1.875 178.646 176.600 0.285 0.000 1.048 314 K CA 1.558 58.036 56.287 0.318 0.000 0.926 314 K CB -0.368 32.297 32.500 0.276 0.000 0.714 314 K HN 0.413 nan 8.250 nan 0.000 0.448 315 N N 0.756 119.490 118.700 0.056 0.000 2.166 315 N HA -0.141 4.599 4.740 0.000 0.000 0.186 315 N C 1.736 177.080 175.510 -0.276 0.000 1.019 315 N CA 1.029 54.022 53.050 -0.096 0.000 0.856 315 N CB 0.119 38.505 38.487 -0.168 0.000 0.993 315 N HN -0.048 nan 8.380 nan 0.000 0.426 316 V N 0.828 120.452 119.914 -0.484 0.000 2.324 316 V HA -0.233 3.887 4.120 0.000 0.000 0.250 316 V C 1.759 177.518 176.094 -0.559 0.000 1.060 316 V CA 1.649 63.569 62.300 -0.633 0.000 1.042 316 V CB -0.666 30.613 31.823 -0.907 0.000 0.650 316 V HN 0.241 nan 8.190 nan 0.000 0.450 317 F N -0.121 119.792 119.950 -0.062 0.000 2.387 317 F HA 0.077 4.604 4.527 -0.001 0.000 0.294 317 F C 2.246 178.052 175.800 0.011 0.000 1.093 317 F CA 1.009 59.045 58.000 0.060 0.000 1.420 317 F CB -0.576 38.608 39.000 0.308 0.000 1.086 317 F HN 0.017 nan 8.300 nan 0.000 0.531 318 K N 0.804 121.168 120.400 -0.060 0.000 2.044 318 K HA -0.289 4.031 4.320 0.000 0.000 0.210 318 K C 2.090 178.607 176.600 -0.138 0.000 1.049 318 K CA 2.093 58.177 56.287 -0.339 0.000 0.927 318 K CB -0.160 31.957 32.500 -0.638 0.000 0.713 318 K HN 0.150 nan 8.250 nan 0.000 0.443 319 E N 0.918 121.040 120.200 -0.131 0.000 2.051 319 E HA -0.199 4.151 4.350 0.000 0.000 0.192 319 E C 1.925 178.497 176.600 -0.046 0.000 0.991 319 E CA 1.663 58.008 56.400 -0.092 0.000 0.799 319 E CB -0.035 29.585 29.700 -0.133 0.000 0.748 319 E HN 0.292 nan 8.360 nan 0.000 0.449 320 K N -0.905 119.439 120.400 -0.093 0.000 2.009 320 K HA -0.196 4.124 4.320 0.000 0.000 0.210 320 K C 1.262 177.821 176.600 -0.069 0.000 1.049 320 K CA 1.674 57.874 56.287 -0.145 0.000 0.929 320 K CB -0.265 31.992 32.500 -0.405 0.000 0.714 320 K HN 0.233 nan 8.250 nan 0.000 0.440 321 Y N 0.738 121.106 120.300 0.113 0.000 2.466 321 Y HA 0.276 4.826 4.550 -0.000 0.000 0.272 321 Y C 0.026 176.022 175.900 0.159 0.000 1.169 321 Y CA 0.048 58.215 58.100 0.112 0.000 1.285 321 Y CB 0.148 38.535 38.460 -0.122 0.000 1.078 321 Y HN 0.026 nan 8.280 nan 0.000 0.523 322 L N -0.091 121.247 121.223 0.191 0.000 3.634 322 L HA -0.288 4.052 4.340 0.000 0.000 0.423 322 L C -0.647 176.294 176.870 0.118 0.000 1.253 322 L CA 0.099 55.019 54.840 0.134 0.000 0.885 322 L CB -2.228 39.925 42.059 0.157 0.000 1.789 322 L HN 0.180 nan 8.230 nan 0.000 0.904 323 L N -0.262 120.982 121.223 0.035 0.000 2.417 323 L HA 0.293 4.633 4.340 0.000 0.000 0.268 323 L C 1.133 177.975 176.870 -0.047 0.000 1.158 323 L CA 0.137 54.962 54.840 -0.025 0.000 0.819 323 L CB 1.265 43.195 42.059 -0.216 0.000 1.112 323 L HN 0.139 nan 8.230 nan 0.000 0.458 324 S N 1.367 117.085 115.700 0.031 0.000 2.562 324 S HA 0.243 4.713 4.470 0.000 0.000 0.275 324 S C -0.283 174.387 174.600 0.115 0.000 1.281 324 S CA -0.552 57.685 58.200 0.062 0.000 1.045 324 S CB 1.221 64.475 63.200 0.089 0.000 0.962 324 S HN 0.530 nan 8.310 nan 0.000 0.503 325 E N 1.886 122.170 120.200 0.140 0.000 2.224 325 E HA 0.269 4.619 4.350 0.000 0.000 0.265 325 E C -1.165 175.528 176.600 0.155 0.000 0.878 325 E CA -0.794 55.758 56.400 0.253 0.000 0.759 325 E CB 0.885 30.770 29.700 0.309 0.000 1.164 325 E HN 0.691 nan 8.360 nan 0.000 0.414 326 D N 2.217 122.698 120.400 0.136 0.000 2.451 326 D HA 0.071 4.711 4.640 0.000 0.000 0.259 326 D C 0.759 177.100 176.300 0.068 0.000 1.201 326 D CA -0.296 53.755 54.000 0.084 0.000 1.028 326 D CB 0.505 41.345 40.800 0.066 0.000 1.095 326 D HN 0.270 nan 8.370 nan 0.000 0.539 327 T N -0.531 114.052 114.554 0.048 0.000 2.833 327 T HA -0.108 4.242 4.350 0.000 0.000 0.269 327 T C 1.773 176.490 174.700 0.029 0.000 1.054 327 T CA 1.533 63.656 62.100 0.037 0.000 1.135 327 T CB -0.336 68.549 68.868 0.029 0.000 0.869 327 T HN 0.389 nan 8.240 nan 0.000 0.466 328 S N -0.264 115.450 115.700 0.023 0.000 2.481 328 S HA 0.210 4.680 4.470 0.000 0.000 0.231 328 S C 1.824 176.419 174.600 -0.007 0.000 0.996 328 S CA 0.800 59.004 58.200 0.007 0.000 0.942 328 S CB -0.177 63.024 63.200 0.002 0.000 0.768 328 S HN 0.772 nan 8.310 nan 0.000 0.520 329 G N 1.352 110.157 108.800 0.008 0.000 2.159 329 G HA2 -0.246 3.714 3.960 0.000 0.000 0.227 329 G HA3 -0.246 3.714 3.960 0.000 0.000 0.227 329 G C 0.026 174.860 174.900 -0.109 0.000 0.986 329 G CA 0.022 45.110 45.100 -0.020 0.000 0.651 329 G HN 0.475 nan 8.290 nan 0.000 0.523 330 K N 0.430 120.805 120.400 -0.042 0.000 2.322 330 K HA 0.530 4.850 4.320 0.000 0.000 0.283 330 K C -0.133 176.544 176.600 0.129 0.000 1.042 330 K CA -0.596 55.660 56.287 -0.052 0.000 0.958 330 K CB 0.098 32.596 32.500 -0.003 0.000 0.984 330 K HN -0.063 nan 8.250 nan 0.000 0.473 331 F N 1.364 121.330 119.950 0.027 0.000 2.371 331 F HA 0.303 4.831 4.527 0.001 0.000 0.329 331 F C 0.793 176.607 175.800 0.024 0.000 1.107 331 F CA -0.789 57.231 58.000 0.032 0.000 1.137 331 F CB 1.472 40.493 39.000 0.036 0.000 1.214 331 F HN 0.581 nan 8.300 nan 0.000 0.536 332 S N -0.107 115.731 115.700 0.229 0.000 2.570 332 S HA 0.684 5.154 4.470 0.000 0.000 0.270 332 S C -1.499 173.170 174.600 0.116 0.000 1.149 332 S CA -1.016 57.262 58.200 0.130 0.000 0.837 332 S CB 1.235 64.498 63.200 0.104 0.000 1.124 332 S HN 0.281 nan 8.310 nan 0.000 0.465 333 V N 1.897 121.869 119.914 0.098 0.000 2.530 333 V HA 0.318 4.438 4.120 0.000 0.000 0.282 333 V C 0.212 176.437 176.094 0.217 0.000 1.048 333 V CA -0.125 62.277 62.300 0.170 0.000 0.997 333 V CB 0.761 32.655 31.823 0.119 0.000 0.987 333 V HN 0.998 nan 8.190 nan 0.000 0.477 334 D N 3.390 123.929 120.400 0.231 0.000 2.249 334 D HA 0.248 4.888 4.640 0.000 0.000 0.246 334 D C 1.012 177.455 176.300 0.238 0.000 1.114 334 D CA -0.406 53.711 54.000 0.195 0.000 0.854 334 D CB 1.106 41.995 40.800 0.148 0.000 1.132 334 D HN 0.455 nan 8.370 nan 0.000 0.461 335 K N 2.491 122.990 120.400 0.165 0.000 2.057 335 K HA -0.087 4.233 4.320 0.000 0.000 0.207 335 K C 1.710 178.374 176.600 0.107 0.000 1.049 335 K CA 0.927 57.261 56.287 0.077 0.000 0.931 335 K CB 0.009 32.457 32.500 -0.086 0.000 0.714 335 K HN 0.551 nan 8.250 nan 0.000 0.440 336 L N 1.039 122.312 121.223 0.083 0.000 2.093 336 L HA -0.185 4.155 4.340 0.000 0.000 0.208 336 L C 2.234 179.157 176.870 0.087 0.000 1.085 336 L CA 1.319 56.198 54.840 0.066 0.000 0.755 336 L CB -0.285 41.800 42.059 0.043 0.000 0.904 336 L HN 0.136 nan 8.230 nan 0.000 0.435 337 K N -0.662 119.813 120.400 0.126 0.000 2.103 337 K HA -0.154 4.166 4.320 0.000 0.000 0.204 337 K C 2.074 178.774 176.600 0.166 0.000 1.052 337 K CA 1.171 57.535 56.287 0.129 0.000 0.945 337 K CB -0.204 32.381 32.500 0.143 0.000 0.722 337 K HN 0.103 nan 8.250 nan 0.000 0.443 338 F N 3.112 123.140 119.950 0.130 0.000 2.075 338 F HA -0.229 4.299 4.527 0.002 0.000 0.297 338 F C 1.670 177.513 175.800 0.072 0.000 1.113 338 F CA 1.687 59.773 58.000 0.143 0.000 1.218 338 F CB -0.165 38.939 39.000 0.173 0.000 0.984 338 F HN -0.019 nan 8.300 nan 0.000 0.472 339 D N 0.535 120.980 120.400 0.076 0.000 2.123 339 D HA -0.227 4.413 4.640 0.000 0.000 0.196 339 D C 2.213 178.464 176.300 -0.082 0.000 0.992 339 D CA 1.429 55.415 54.000 -0.023 0.000 0.833 339 D CB -0.465 40.357 40.800 0.036 0.000 0.954 339 D HN 0.356 nan 8.370 nan 0.000 0.455 340 K N 0.227 120.592 120.400 -0.058 0.000 2.002 340 K HA -0.164 4.156 4.320 0.000 0.000 0.209 340 K C 2.151 178.665 176.600 -0.143 0.000 1.048 340 K CA 0.787 57.027 56.287 -0.078 0.000 0.930 340 K CB -0.279 32.198 32.500 -0.038 0.000 0.714 340 K HN 0.031 nan 8.250 nan 0.000 0.438 341 L N 0.666 121.799 121.223 -0.151 0.000 2.046 341 L HA -0.184 4.156 4.340 0.000 0.000 0.208 341 L C 2.208 178.897 176.870 -0.302 0.000 1.077 341 L CA 1.735 56.453 54.840 -0.204 0.000 0.747 341 L CB -0.838 41.163 42.059 -0.097 0.000 0.896 341 L HN 0.279 nan 8.230 nan 0.000 0.432 342 Y N 0.331 120.308 120.300 -0.538 0.000 2.163 342 Y HA -0.276 4.275 4.550 0.001 0.000 0.288 342 Y C 2.750 178.452 175.900 -0.331 0.000 1.136 342 Y CA 2.375 60.157 58.100 -0.530 0.000 1.147 342 Y CB -0.129 37.862 38.460 -0.781 0.000 0.987 342 Y HN 0.240 nan 8.280 nan 0.000 0.509 343 K N -0.514 119.804 120.400 -0.137 0.000 2.057 343 K HA -0.258 4.062 4.320 0.000 0.000 0.207 343 K C 2.130 178.545 176.600 -0.309 0.000 1.049 343 K CA 1.693 57.881 56.287 -0.166 0.000 0.931 343 K CB -0.265 32.180 32.500 -0.093 0.000 0.714 343 K HN 0.288 nan 8.250 nan 0.000 0.440 344 M N 1.085 120.454 119.600 -0.387 0.000 2.065 344 M HA -0.147 4.333 4.480 0.000 0.000 0.259 344 M C 1.721 177.457 176.300 -0.940 0.000 1.069 344 M CA 1.668 56.577 55.300 -0.651 0.000 1.110 344 M CB -0.278 31.968 32.600 -0.590 0.000 1.328 344 M HN 0.207 nan 8.290 nan 0.000 0.405 345 L N -1.316 119.525 121.223 -0.637 0.000 2.141 345 L HA -0.159 4.181 4.340 0.000 0.000 0.209 345 L C 2.177 178.962 176.870 -0.142 0.000 1.094 345 L CA 1.700 56.325 54.840 -0.358 0.000 0.763 345 L CB -0.980 40.937 42.059 -0.236 0.000 0.908 345 L HN 0.552 nan 8.230 nan 0.000 0.437 346 T N -5.337 109.022 114.554 -0.324 0.000 3.018 346 T HA 0.081 4.431 4.350 0.000 0.000 0.246 346 T C 1.542 176.151 174.700 -0.151 0.000 1.026 346 T CA 0.022 61.947 62.100 -0.292 0.000 1.081 346 T CB 0.232 68.755 68.868 -0.574 0.000 0.970 346 T HN 0.238 nan 8.240 nan 0.000 0.475 347 E N 0.302 120.395 120.200 -0.177 0.000 2.290 347 E HA 0.238 4.588 4.350 0.000 0.000 0.199 347 E C 1.773 178.305 176.600 -0.113 0.000 0.912 347 E CA 0.015 56.350 56.400 -0.108 0.000 0.924 347 E CB 0.405 30.051 29.700 -0.091 0.000 0.901 347 E HN 0.302 nan 8.360 nan 0.000 0.487 348 I N 0.597 121.047 120.570 -0.200 0.000 2.429 348 I HA -0.082 4.088 4.170 0.000 0.000 0.247 348 I C 0.576 176.651 176.117 -0.070 0.000 1.099 348 I CA 0.819 62.010 61.300 -0.183 0.000 1.422 348 I CB -0.600 37.232 38.000 -0.281 0.000 1.112 348 I HN 0.015 nan 8.210 nan 0.000 0.430 349 Y N 3.613 123.833 120.300 -0.133 0.000 2.616 349 Y HA 0.324 4.871 4.550 -0.004 0.000 0.350 349 Y C 0.992 176.860 175.900 -0.054 0.000 1.119 349 Y CA -1.203 56.826 58.100 -0.117 0.000 1.467 349 Y CB -1.007 37.407 38.460 -0.077 0.000 1.287 349 Y HN 0.110 nan 8.280 nan 0.000 0.504 350 T N -2.342 112.261 114.554 0.082 0.000 2.896 350 T HA 0.298 4.648 4.350 0.000 0.000 0.297 350 T C 0.848 175.606 174.700 0.097 0.000 1.108 350 T CA -0.971 61.160 62.100 0.052 0.000 1.004 350 T CB 2.258 71.130 68.868 0.005 0.000 1.159 350 T HN 0.488 nan 8.240 nan 0.000 0.499 351 E N 0.536 120.750 120.200 0.025 0.000 2.085 351 E HA -0.264 4.086 4.350 0.000 0.000 0.194 351 E C 1.352 177.901 176.600 -0.085 0.000 0.994 351 E CA 1.981 58.386 56.400 0.008 0.000 0.801 351 E CB -0.169 29.481 29.700 -0.084 0.000 0.743 351 E HN 0.820 nan 8.360 nan 0.000 0.453 352 D N 0.020 120.287 120.400 -0.222 0.000 2.116 352 D HA -0.192 4.448 4.640 0.000 0.000 0.193 352 D C 1.740 177.986 176.300 -0.090 0.000 0.998 352 D CA 1.539 55.419 54.000 -0.201 0.000 0.836 352 D CB -0.139 40.563 40.800 -0.164 0.000 0.951 352 D HN 0.131 nan 8.370 nan 0.000 0.449 353 N N -0.815 117.841 118.700 -0.073 0.000 2.188 353 N HA -0.112 4.628 4.740 0.000 0.000 0.184 353 N C 1.619 177.076 175.510 -0.088 0.000 1.018 353 N CA 0.535 53.541 53.050 -0.073 0.000 0.858 353 N CB -0.413 38.002 38.487 -0.121 0.000 0.989 353 N HN 0.263 nan 8.380 nan 0.000 0.426 354 F N 0.933 120.812 119.950 -0.119 0.000 2.134 354 F HA -0.092 4.434 4.527 -0.002 0.000 0.299 354 F C 2.369 178.064 175.800 -0.175 0.000 1.097 354 F CA 0.559 58.390 58.000 -0.281 0.000 1.264 354 F CB -0.668 38.178 39.000 -0.256 0.000 1.001 354 F HN -0.188 nan 8.300 nan 0.000 0.479 355 V N 0.191 120.195 119.914 0.151 0.000 2.287 355 V HA -0.343 3.777 4.120 0.000 0.000 0.248 355 V C 2.282 178.433 176.094 0.096 0.000 1.053 355 V CA 1.969 64.356 62.300 0.146 0.000 1.027 355 V CB -0.642 31.191 31.823 0.017 0.000 0.646 355 V HN 0.291 nan 8.190 nan 0.000 0.447 356 K N -0.856 119.555 120.400 0.018 0.000 2.063 356 K HA -0.169 4.151 4.320 0.000 0.000 0.208 356 K C 2.080 178.633 176.600 -0.079 0.000 1.048 356 K CA 1.808 58.068 56.287 -0.045 0.000 0.928 356 K CB -0.362 32.072 32.500 -0.111 0.000 0.713 356 K HN 0.369 nan 8.250 nan 0.000 0.442 357 F N -0.061 119.773 119.950 -0.193 0.000 2.146 357 F HA -0.132 4.406 4.527 0.018 0.000 0.298 357 F C 1.951 177.691 175.800 -0.100 0.000 1.096 357 F CA 1.174 59.035 58.000 -0.232 0.000 1.275 357 F CB -0.195 38.541 39.000 -0.440 0.000 1.008 357 F HN -0.073 nan 8.300 nan 0.000 0.480 358 F N 0.251 120.334 119.950 0.223 0.000 2.407 358 F HA -0.004 4.519 4.527 -0.006 0.000 0.299 358 F C 1.104 176.973 175.800 0.114 0.000 1.097 358 F CA 0.360 58.452 58.000 0.154 0.000 1.422 358 F CB -1.011 38.077 39.000 0.146 0.000 1.067 358 F HN -0.151 nan 8.300 nan 0.000 0.539 359 K N 0.283 120.844 120.400 0.268 0.000 3.244 359 K HA -0.133 4.187 4.320 0.000 0.000 0.270 359 K C -0.443 176.358 176.600 0.334 0.000 1.016 359 K CA 0.496 56.918 56.287 0.225 0.000 0.754 359 K CB -2.143 30.448 32.500 0.151 0.000 1.326 359 K HN 0.236 nan 8.250 nan 0.000 0.465 360 V N -2.749 117.339 119.914 0.291 0.000 3.096 360 V HA 0.675 4.795 4.120 0.000 0.000 0.319 360 V C 0.206 176.239 176.094 -0.102 0.000 1.103 360 V CA -1.435 61.011 62.300 0.243 0.000 1.016 360 V CB 1.787 33.736 31.823 0.210 0.000 1.090 360 V HN 0.157 nan 8.190 nan 0.000 0.449 361 L N 2.610 123.572 121.223 -0.436 0.000 2.350 361 L HA 0.647 4.987 4.340 0.000 0.000 0.275 361 L C -0.275 176.482 176.870 -0.189 0.000 1.099 361 L CA 0.688 55.128 54.840 -0.666 0.000 0.808 361 L CB 0.779 42.243 42.059 -0.991 0.000 1.149 361 L HN 1.056 nan 8.230 nan 0.000 0.442 362 N N 1.006 119.510 118.700 -0.326 0.000 2.494 362 N HA 0.444 5.184 4.740 0.000 0.000 0.270 362 N C -1.429 173.582 175.510 -0.831 0.000 1.285 362 N CA -0.843 51.857 53.050 -0.583 0.000 0.812 362 N CB 1.663 39.992 38.487 -0.263 0.000 1.557 362 N HN 0.572 nan 8.380 nan 0.000 0.487 363 R N 1.115 120.950 120.500 -1.109 0.000 2.734 363 R HA 0.201 4.541 4.340 0.000 0.000 0.266 363 R C -0.099 176.199 176.300 -0.004 0.000 1.044 363 R CA -0.060 55.740 56.100 -0.501 0.000 1.128 363 R CB 0.431 30.592 30.300 -0.231 0.000 1.010 363 R HN 0.414 nan 8.270 nan 0.000 0.461 364 K N 0.389 120.825 120.400 0.059 0.000 2.393 364 K HA 0.081 4.401 4.320 0.000 0.000 0.193 364 K C 0.178 176.912 176.600 0.224 0.000 1.026 364 K CA 0.423 56.799 56.287 0.147 0.000 1.064 364 K CB 0.541 33.088 32.500 0.078 0.000 0.833 364 K HN 0.723 nan 8.250 nan 0.000 0.521 365 T N -1.495 113.094 114.554 0.057 0.000 2.894 365 T HA 0.195 4.545 4.350 0.000 0.000 0.309 365 T C 0.146 174.477 174.700 -0.615 0.000 1.208 365 T CA -0.708 61.242 62.100 -0.249 0.000 1.016 365 T CB 0.902 69.730 68.868 -0.067 0.000 1.192 365 T HN 0.105 nan 8.240 nan 0.000 0.491 366 Y N 3.076 122.695 120.300 -1.136 0.000 2.102 366 Y HA -0.110 4.438 4.550 -0.003 0.000 0.280 366 Y C 1.792 177.617 175.900 -0.124 0.000 1.178 366 Y CA 1.938 59.600 58.100 -0.731 0.000 1.146 366 Y CB -0.127 38.092 38.460 -0.402 0.000 0.968 366 Y HN 0.606 nan 8.280 nan 0.000 0.504 367 L N 0.316 121.451 121.223 -0.146 0.000 2.552 367 L HA -0.087 4.253 4.340 0.000 0.000 0.227 367 L C 0.426 177.000 176.870 -0.493 0.000 1.146 367 L CA 0.313 54.996 54.840 -0.261 0.000 0.858 367 L CB -0.443 41.526 42.059 -0.151 0.000 0.969 367 L HN 0.157 nan 8.230 nan 0.000 0.451 368 N N 1.042 119.596 118.700 -0.244 0.000 2.843 368 N HA 0.105 4.845 4.740 0.000 0.000 0.284 368 N C -0.405 175.105 175.510 0.000 0.000 1.274 368 N CA -0.040 52.916 53.050 -0.157 0.000 1.045 368 N CB -0.341 38.122 38.487 -0.040 0.000 1.370 368 N HN 0.174 nan 8.380 nan 0.000 0.525 369 F N -2.004 117.982 119.950 0.061 0.000 2.440 369 F HA 0.600 5.124 4.527 -0.003 0.000 0.328 369 F C 0.461 176.355 175.800 0.156 0.000 1.070 369 F CA -1.371 56.747 58.000 0.196 0.000 1.011 369 F CB 0.806 39.917 39.000 0.186 0.000 1.226 369 F HN -0.186 nan 8.300 nan 0.000 0.491 370 D N 0.527 121.205 120.400 0.464 0.000 2.354 370 D HA 0.169 4.809 4.640 0.000 0.000 0.247 370 D C 0.345 176.840 176.300 0.324 0.000 1.138 370 D CA -0.330 53.843 54.000 0.289 0.000 0.958 370 D CB 1.358 42.303 40.800 0.242 0.000 1.144 370 D HN 0.625 nan 8.370 nan 0.000 0.458 371 K N 0.043 120.550 120.400 0.178 0.000 2.551 371 K HA 0.136 4.456 4.320 0.000 0.000 0.192 371 K C 0.345 176.975 176.600 0.050 0.000 1.027 371 K CA -0.034 56.331 56.287 0.130 0.000 1.059 371 K CB 0.246 32.793 32.500 0.079 0.000 0.831 371 K HN 0.291 nan 8.250 nan 0.000 0.508 372 A N 1.282 124.126 122.820 0.040 0.000 2.409 372 A HA 0.352 4.672 4.320 0.000 0.000 0.262 372 A C -0.177 177.237 177.584 -0.282 0.000 1.113 372 A CA -0.370 51.560 52.037 -0.178 0.000 0.790 372 A CB 0.545 19.457 19.000 -0.146 0.000 1.046 372 A HN -0.003 nan 8.150 nan 0.000 0.496 373 V N 2.552 122.147 119.914 -0.532 0.000 2.680 373 V HA 0.637 4.757 4.120 0.000 0.000 0.309 373 V C -0.970 174.704 176.094 -0.701 0.000 1.052 373 V CA -0.308 61.746 62.300 -0.409 0.000 0.908 373 V CB 1.444 33.096 31.823 -0.284 0.000 1.001 373 V HN 0.738 nan 8.190 nan 0.000 0.431 374 F N 2.040 122.015 119.950 0.042 0.000 2.551 374 F HA 0.630 5.158 4.527 0.001 0.000 0.316 374 F C 0.011 175.824 175.800 0.022 0.000 1.089 374 F CA -1.038 56.990 58.000 0.047 0.000 0.915 374 F CB 1.960 41.037 39.000 0.129 0.000 1.186 374 F HN 0.274 nan 8.300 nan 0.000 0.456 375 K N 3.991 124.434 120.400 0.072 0.000 2.276 375 K HA 0.625 4.945 4.320 0.000 0.000 0.283 375 K C -0.857 175.665 176.600 -0.130 0.000 1.044 375 K CA -0.142 56.003 56.287 -0.237 0.000 0.944 375 K CB 0.295 32.645 32.500 -0.250 0.000 1.012 375 K HN 0.647 nan 8.250 nan 0.000 0.472 376 I N -0.214 120.221 120.570 -0.223 0.000 3.145 376 I HA 0.638 4.808 4.170 0.000 0.000 0.313 376 I C -1.046 174.965 176.117 -0.178 0.000 1.122 376 I CA -1.102 60.106 61.300 -0.153 0.000 0.987 376 I CB 2.437 40.438 38.000 0.002 0.000 1.236 376 I HN 0.442 nan 8.210 nan 0.000 0.453 377 N N 2.417 121.036 118.700 -0.134 0.000 2.581 377 N HA 0.396 5.136 4.740 0.000 0.000 0.279 377 N C -0.308 175.126 175.510 -0.126 0.000 1.124 377 N CA -0.733 52.242 53.050 -0.124 0.000 0.833 377 N CB 1.332 39.761 38.487 -0.096 0.000 1.338 377 N HN 0.841 nan 8.380 nan 0.000 0.533 378 I N 0.370 120.807 120.570 -0.222 0.000 3.793 378 I HA 0.207 4.377 4.170 0.000 0.000 0.315 378 I C 0.623 176.622 176.117 -0.197 0.000 1.275 378 I CA -0.077 61.000 61.300 -0.371 0.000 1.214 378 I CB 0.283 37.716 38.000 -0.945 0.000 1.018 378 I HN 0.092 nan 8.210 nan 0.000 0.439 379 V N 1.563 121.402 119.914 -0.125 0.000 2.323 379 V HA 0.029 4.149 4.120 0.000 0.000 0.244 379 V C -1.324 174.747 176.094 -0.038 0.000 1.041 379 V CA 1.046 63.304 62.300 -0.070 0.000 1.025 379 V CB -1.557 30.235 31.823 -0.052 0.000 0.656 379 V HN 0.374 nan 8.190 nan 0.000 0.451 380 P HA 0.023 nan 4.420 nan 0.000 0.267 380 P C 0.585 177.880 177.300 -0.008 0.000 1.205 380 P CA 0.379 63.468 63.100 -0.019 0.000 0.765 380 P CB 0.387 32.076 31.700 -0.019 0.000 0.828 381 K N 3.629 124.020 120.400 -0.016 0.000 2.209 381 K HA -0.119 4.201 4.320 0.000 0.000 0.204 381 K C 1.297 177.886 176.600 -0.018 0.000 1.048 381 K CA 1.619 57.892 56.287 -0.024 0.000 0.940 381 K CB -0.380 32.097 32.500 -0.039 0.000 0.729 381 K HN 0.320 nan 8.250 nan 0.000 0.451 382 V N -0.962 118.946 119.914 -0.010 0.000 2.913 382 V HA -0.082 4.038 4.120 0.000 0.000 0.260 382 V C 1.117 177.220 176.094 0.015 0.000 1.098 382 V CA 1.496 63.794 62.300 -0.002 0.000 1.121 382 V CB -0.518 31.302 31.823 -0.005 0.000 0.714 382 V HN 0.255 nan 8.190 nan 0.000 0.487 383 N N -1.126 117.591 118.700 0.028 0.000 2.439 383 N HA 0.199 4.939 4.740 0.000 0.000 0.176 383 N C -0.244 175.344 175.510 0.131 0.000 1.029 383 N CA 0.720 53.813 53.050 0.073 0.000 0.886 383 N CB 0.442 38.956 38.487 0.044 0.000 1.057 383 N HN 0.736 nan 8.380 nan 0.000 0.437 384 Y N -0.232 119.984 120.300 -0.140 0.000 2.465 384 Y HA 0.327 4.878 4.550 0.001 0.000 0.323 384 Y C -1.305 174.468 175.900 -0.212 0.000 1.191 384 Y CA -1.053 56.878 58.100 -0.282 0.000 1.082 384 Y CB 0.941 39.106 38.460 -0.493 0.000 1.334 384 Y HN -0.048 nan 8.280 nan 0.000 0.449 385 T N 2.680 116.962 114.554 -0.454 0.000 2.916 385 T HA 0.452 4.802 4.350 0.000 0.000 0.292 385 T C 0.903 175.377 174.700 -0.378 0.000 1.055 385 T CA -0.731 61.189 62.100 -0.300 0.000 1.009 385 T CB 1.511 70.239 68.868 -0.233 0.000 1.118 385 T HN 0.664 nan 8.240 nan 0.000 0.497 386 I N 0.122 120.539 120.570 -0.254 0.000 2.248 386 I HA -0.189 3.981 4.170 0.000 0.000 0.248 386 I C 1.825 177.921 176.117 -0.035 0.000 1.107 386 I CA 1.725 62.922 61.300 -0.173 0.000 1.373 386 I CB -0.282 37.593 38.000 -0.209 0.000 1.055 386 I HN 0.737 nan 8.210 nan 0.000 0.418 387 Y N -0.471 119.780 120.300 -0.082 0.000 2.397 387 Y HA -0.076 4.474 4.550 -0.000 0.000 0.292 387 Y C 1.753 177.607 175.900 -0.077 0.000 1.115 387 Y CA -0.102 57.975 58.100 -0.038 0.000 1.208 387 Y CB 0.170 38.621 38.460 -0.014 0.000 1.046 387 Y HN 0.144 nan 8.280 nan 0.000 0.552 388 D N -1.132 119.249 120.400 -0.032 0.000 2.441 388 D HA 0.185 4.825 4.640 0.000 0.000 0.210 388 D C 1.468 177.606 176.300 -0.270 0.000 1.102 388 D CA 0.895 54.843 54.000 -0.087 0.000 0.840 388 D CB 0.586 41.356 40.800 -0.051 0.000 0.990 388 D HN 0.376 nan 8.370 nan 0.000 0.505 389 G N 1.599 110.004 108.800 -0.658 0.000 2.583 389 G HA2 -0.389 3.571 3.960 0.000 0.000 0.292 389 G HA3 -0.389 3.571 3.960 0.000 0.000 0.292 389 G C 0.745 175.087 174.900 -0.929 0.000 1.203 389 G CA 0.335 44.646 45.100 -1.314 0.000 0.987 389 G HN 0.229 nan 8.290 nan 0.000 0.554 390 F N 1.967 121.789 119.950 -0.212 0.000 2.558 390 F HA 0.202 4.726 4.527 -0.005 0.000 0.298 390 F C 1.892 177.703 175.800 0.018 0.000 1.119 390 F CA 0.946 58.964 58.000 0.030 0.000 1.451 390 F CB 0.045 39.180 39.000 0.225 0.000 1.091 390 F HN 0.127 nan 8.300 nan 0.000 0.563 391 N N 1.956 120.750 118.700 0.158 0.000 3.331 391 N HA 0.139 4.879 4.740 0.000 0.000 0.303 391 N C -0.406 175.132 175.510 0.046 0.000 1.326 391 N CA 0.064 53.190 53.050 0.125 0.000 1.207 391 N CB -0.102 38.469 38.487 0.141 0.000 1.477 391 N HN 0.183 nan 8.380 nan 0.000 0.541 392 L N 1.529 122.775 121.223 0.038 0.000 2.559 392 L HA 0.001 4.341 4.340 0.000 0.000 0.274 392 L C 1.463 178.339 176.870 0.009 0.000 1.205 392 L CA -0.089 54.755 54.840 0.007 0.000 0.907 392 L CB 0.073 42.138 42.059 0.011 0.000 1.153 392 L HN 0.249 nan 8.230 nan 0.000 0.490 393 R N 4.006 124.510 120.500 0.007 0.000 2.734 393 R HA 0.031 4.371 4.340 0.000 0.000 0.266 393 R C 0.157 176.459 176.300 0.004 0.000 1.044 393 R CA -0.412 55.692 56.100 0.006 0.000 1.128 393 R CB 0.117 30.426 30.300 0.016 0.000 1.010 393 R HN 0.741 nan 8.270 nan 0.000 0.461 394 N N -0.817 117.882 118.700 -0.001 0.000 2.714 394 N HA -0.195 4.545 4.740 0.000 0.000 0.250 394 N C -0.687 174.823 175.510 0.000 0.000 1.117 394 N CA 1.845 54.894 53.050 -0.001 0.000 0.719 394 N CB -1.516 36.972 38.487 0.001 0.000 1.081 394 N HN 0.954 nan 8.380 nan 0.000 0.557 395 T N -3.796 110.758 114.554 0.001 0.000 2.838 395 T HA 0.422 4.772 4.350 0.000 0.000 0.292 395 T C 1.284 175.987 174.700 0.004 0.000 1.113 395 T CA -0.255 61.848 62.100 0.005 0.000 1.008 395 T CB 1.268 70.143 68.868 0.012 0.000 1.259 395 T HN -0.008 nan 8.240 nan 0.000 0.520 396 N N 0.791 119.495 118.700 0.007 0.000 2.364 396 N HA -0.082 4.658 4.740 0.000 0.000 0.183 396 N C 1.611 177.131 175.510 0.016 0.000 1.022 396 N CA 1.040 54.095 53.050 0.007 0.000 0.883 396 N CB -0.759 37.732 38.487 0.008 0.000 0.965 396 N HN 0.703 nan 8.380 nan 0.000 0.438 397 L N -0.263 120.977 121.223 0.028 0.000 2.478 397 L HA 0.150 4.490 4.340 0.000 0.000 0.223 397 L C 2.414 179.308 176.870 0.041 0.000 1.140 397 L CA 0.594 55.465 54.840 0.053 0.000 0.842 397 L CB -0.378 41.729 42.059 0.080 0.000 0.953 397 L HN 0.195 nan 8.230 nan 0.000 0.452 398 A N 0.345 123.169 122.820 0.006 0.000 2.067 398 A HA 0.271 4.591 4.320 0.000 0.000 0.217 398 A C 1.332 178.863 177.584 -0.089 0.000 1.156 398 A CA 0.799 52.821 52.037 -0.025 0.000 0.683 398 A CB -0.190 18.795 19.000 -0.025 0.000 0.808 398 A HN 0.293 nan 8.150 nan 0.000 0.455 399 A N -0.794 121.979 122.820 -0.078 0.000 2.305 399 A HA 0.545 4.865 4.320 0.000 0.000 0.322 399 A C 0.422 177.927 177.584 -0.131 0.000 1.187 399 A CA -0.122 51.841 52.037 -0.123 0.000 0.825 399 A CB -0.257 18.702 19.000 -0.068 0.000 1.164 399 A HN 0.565 nan 8.150 nan 0.000 0.498 400 N N 0.131 118.678 118.700 -0.255 0.000 2.747 400 N HA -0.221 4.519 4.740 0.000 0.000 0.249 400 N C -0.642 174.903 175.510 0.058 0.000 1.107 400 N CA 0.781 53.751 53.050 -0.134 0.000 0.707 400 N CB -1.681 36.834 38.487 0.046 0.000 1.054 400 N HN 0.840 nan 8.380 nan 0.000 0.555 401 F N -2.578 117.420 119.950 0.080 0.000 3.090 401 F HA -0.308 4.192 4.527 -0.046 0.000 0.282 401 F C 1.318 177.242 175.800 0.206 0.000 0.923 401 F CA 0.473 58.540 58.000 0.112 0.000 0.977 401 F CB -1.955 37.051 39.000 0.009 0.000 0.954 401 F HN 0.323 nan 8.300 nan 0.000 0.695 402 N N 0.773 119.608 118.700 0.226 0.000 2.205 402 N HA -0.123 4.617 4.740 0.000 0.000 0.186 402 N C 2.206 177.809 175.510 0.155 0.000 1.015 402 N CA 1.368 54.518 53.050 0.166 0.000 0.862 402 N CB -0.535 38.001 38.487 0.081 0.000 0.986 402 N HN 0.616 nan 8.380 nan 0.000 0.429 403 G N 0.486 109.402 108.800 0.194 0.000 2.450 403 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 403 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 403 G C 1.381 176.428 174.900 0.245 0.000 1.130 403 G CA 0.491 45.735 45.100 0.240 0.000 0.760 403 G HN 0.399 nan 8.290 nan 0.000 0.557 404 Q N -0.304 119.640 119.800 0.241 0.000 2.425 404 Q HA 0.066 4.406 4.340 0.000 0.000 0.204 404 Q C 0.509 176.402 176.000 -0.179 0.000 0.933 404 Q CA -0.411 55.431 55.803 0.065 0.000 0.939 404 Q CB 0.201 29.086 28.738 0.245 0.000 1.044 404 Q HN 0.287 nan 8.270 nan 0.000 0.513 405 N N 1.230 119.873 118.700 -0.095 0.000 2.420 405 N HA -0.030 4.710 4.740 0.000 0.000 0.262 405 N C 0.690 175.908 175.510 -0.486 0.000 1.144 405 N CA 0.356 53.111 53.050 -0.491 0.000 0.952 405 N CB 1.303 39.589 38.487 -0.334 0.000 1.081 405 N HN 0.107 nan 8.380 nan 0.000 0.480 406 T N 0.483 114.609 114.554 -0.713 0.000 3.085 406 T HA 0.040 4.390 4.350 0.000 0.000 0.263 406 T C 0.990 175.524 174.700 -0.277 0.000 1.127 406 T CA 0.862 62.579 62.100 -0.637 0.000 1.103 406 T CB 0.069 68.362 68.868 -0.958 0.000 0.921 406 T HN 0.554 nan 8.240 nan 0.000 0.510 407 E N 0.500 120.539 120.200 -0.268 0.000 2.216 407 E HA 0.218 4.568 4.350 0.000 0.000 0.192 407 E C 1.979 178.516 176.600 -0.105 0.000 0.973 407 E CA 0.322 56.630 56.400 -0.154 0.000 0.851 407 E CB 0.091 29.695 29.700 -0.161 0.000 0.804 407 E HN 0.493 nan 8.360 nan 0.000 0.477 408 I N 1.232 121.731 120.570 -0.119 0.000 2.339 408 I HA -0.117 4.053 4.170 0.000 0.000 0.245 408 I C 1.456 177.560 176.117 -0.022 0.000 1.096 408 I CA 0.666 61.931 61.300 -0.059 0.000 1.408 408 I CB -0.043 37.929 38.000 -0.047 0.000 1.092 408 I HN -0.018 nan 8.210 nan 0.000 0.423 409 N N 2.121 120.820 118.700 -0.001 0.000 2.758 409 N HA -0.035 4.705 4.740 0.000 0.000 0.293 409 N C 1.048 176.595 175.510 0.061 0.000 1.273 409 N CA -0.102 52.976 53.050 0.046 0.000 1.022 409 N CB -0.491 38.063 38.487 0.113 0.000 1.334 409 N HN 0.282 nan 8.380 nan 0.000 0.519 410 N N 1.000 119.713 118.700 0.021 0.000 2.205 410 N HA -0.241 4.499 4.740 0.000 0.000 0.186 410 N C 1.572 177.082 175.510 0.001 0.000 1.015 410 N CA 1.209 54.276 53.050 0.028 0.000 0.862 410 N CB -0.454 38.036 38.487 0.004 0.000 0.986 410 N HN 0.589 nan 8.380 nan 0.000 0.429 411 M N -0.921 118.659 119.600 -0.034 0.000 2.279 411 M HA 0.038 4.518 4.480 0.000 0.000 0.264 411 M C 0.655 176.869 176.300 -0.142 0.000 1.062 411 M CA 1.471 56.734 55.300 -0.062 0.000 1.099 411 M CB -0.343 32.228 32.600 -0.047 0.000 1.394 411 M HN -0.066 nan 8.290 nan 0.000 0.426 412 N N -0.033 118.498 118.700 -0.281 0.000 2.353 412 N HA 0.163 4.903 4.740 0.000 0.000 0.185 412 N C -0.954 173.955 175.510 -1.003 0.000 1.098 412 N CA 0.409 53.092 53.050 -0.612 0.000 0.872 412 N CB 0.433 38.467 38.487 -0.755 0.000 0.970 412 N HN 0.302 nan 8.380 nan 0.000 0.467 413 F N 0.081 119.928 119.950 -0.172 0.000 2.539 413 F HA 0.280 4.807 4.527 0.000 0.000 0.328 413 F C -0.087 175.719 175.800 0.010 0.000 1.148 413 F CA -0.787 57.114 58.000 -0.165 0.000 0.940 413 F CB 1.590 40.286 39.000 -0.505 0.000 1.194 413 F HN -0.390 nan 8.300 nan 0.000 0.438 414 T N 3.175 117.861 114.554 0.219 0.000 2.743 414 T HA 0.220 4.570 4.350 0.000 0.000 0.292 414 T C -0.132 174.717 174.700 0.249 0.000 0.972 414 T CA -0.781 61.426 62.100 0.180 0.000 0.967 414 T CB 0.824 69.730 68.868 0.063 0.000 0.926 414 T HN 0.413 nan 8.240 nan 0.000 0.459 415 K N 4.170 124.707 120.400 0.228 0.000 2.368 415 K HA 0.340 4.660 4.320 0.000 0.000 0.282 415 K C -0.435 176.121 176.600 -0.073 0.000 1.035 415 K CA -0.260 56.031 56.287 0.008 0.000 0.973 415 K CB 0.344 32.857 32.500 0.021 0.000 0.957 415 K HN 0.521 nan 8.250 nan 0.000 0.474 416 L N 3.526 124.630 121.223 -0.198 0.000 2.358 416 L HA 0.412 4.752 4.340 0.000 0.000 0.268 416 L C -0.100 176.742 176.870 -0.046 0.000 1.032 416 L CA -1.062 53.704 54.840 -0.124 0.000 0.805 416 L CB 1.349 43.193 42.059 -0.357 0.000 1.253 416 L HN 0.477 nan 8.230 nan 0.000 0.452 417 K N 2.021 122.490 120.400 0.115 0.000 2.262 417 K HA 0.180 4.500 4.320 0.000 0.000 0.282 417 K C -0.259 176.531 176.600 0.317 0.000 1.066 417 K CA -0.236 56.146 56.287 0.157 0.000 0.901 417 K CB 0.391 32.984 32.500 0.155 0.000 1.089 417 K HN 0.559 nan 8.250 nan 0.000 0.476 418 N N 3.174 122.025 118.700 0.252 0.000 2.917 418 N HA -0.182 4.558 4.740 0.000 0.000 0.252 418 N C -1.188 174.429 175.510 0.179 0.000 1.097 418 N CA 0.128 53.264 53.050 0.143 0.000 0.669 418 N CB -1.002 37.524 38.487 0.065 0.000 0.957 418 N HN 0.522 nan 8.380 nan 0.000 0.566 419 F N 0.000 120.009 119.950 0.099 0.000 2.286 419 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 419 F CA 0.000 58.050 58.000 0.084 0.000 1.383 419 F CB 0.000 39.095 39.000 0.158 0.000 1.145 419 F HN 0.000 nan 8.300 nan 0.000 0.574