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 3b6o_1_A DATA FIRST_RESID 9 DATA SEQUENCE GHMQTLIFLD LEATGLPSSR PEVTELCLLA VHRRALENTS ISQGHPPPVP DATA SEQUENCE RPPRVVDKLS LCIAPGKACS PGASEITGLS KAELEVQGRQ RFDDNLAILL DATA SEQUENCE RAFLQRQPQP CCLVAHNGDR YDFPLLQTEL ARLSTPSPLD GTFCVDSIAA DATA SEQUENCE LKALEQAXXX XXXXXXKSYS LGSIYTRLYW QAPTDSHTAE GDVLTLLSIC DATA SEQUENCE QWKPQALLQW VDEHARPFST VKPMYG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 9 G C 0.000 174.853 174.900 -0.078 0.000 0.946 9 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 10 H N -0.470 118.540 119.070 -0.101 0.000 2.481 10 H HA 0.303 4.865 4.556 0.011 0.000 0.291 10 H C 1.064 176.303 175.328 -0.148 0.000 1.009 10 H CA -0.281 55.694 56.048 -0.122 0.000 1.282 10 H CB -0.096 29.575 29.762 -0.151 0.000 1.457 10 H HN 0.256 nan 8.280 nan 0.000 0.525 11 M N 3.009 122.448 119.600 -0.269 0.000 2.390 11 M HA -0.020 4.467 4.480 0.011 0.000 0.353 11 M C 0.888 177.074 176.300 -0.191 0.000 1.623 11 M CA 0.392 55.566 55.300 -0.210 0.000 1.065 11 M CB 1.080 33.541 32.600 -0.233 0.000 2.025 11 M HN 0.326 nan 8.290 nan 0.000 0.461 12 Q N 1.396 121.098 119.800 -0.164 0.000 2.339 12 Q HA 0.134 4.481 4.340 0.011 0.000 0.205 12 Q C -0.004 175.773 176.000 -0.371 0.000 0.925 12 Q CA 0.862 56.505 55.803 -0.266 0.000 0.898 12 Q CB 0.540 29.200 28.738 -0.130 0.000 1.013 12 Q HN 0.639 nan 8.270 nan 0.000 0.504 13 T N 1.153 115.595 114.554 -0.187 0.000 2.879 13 T HA 0.512 4.869 4.350 0.011 0.000 0.290 13 T C -0.506 174.133 174.700 -0.103 0.000 0.993 13 T CA -0.474 61.550 62.100 -0.126 0.000 0.975 13 T CB 1.531 70.369 68.868 -0.050 0.000 0.981 13 T HN -0.037 nan 8.240 nan 0.000 0.439 14 L N 3.961 125.115 121.223 -0.116 0.000 2.282 14 L HA 0.566 4.913 4.340 0.011 0.000 0.288 14 L C -0.354 176.371 176.870 -0.241 0.000 1.033 14 L CA -0.786 53.918 54.840 -0.227 0.000 0.807 14 L CB 1.158 43.005 42.059 -0.354 0.000 1.209 14 L HN 0.551 nan 8.230 nan 0.000 0.423 15 I N 3.896 124.347 120.570 -0.199 0.000 2.371 15 I HA 0.227 4.404 4.170 0.011 0.000 0.282 15 I C -0.435 175.640 176.117 -0.071 0.000 1.031 15 I CA -0.424 60.852 61.300 -0.040 0.000 1.180 15 I CB 0.719 38.774 38.000 0.093 0.000 1.336 15 I HN 0.368 nan 8.210 nan 0.000 0.467 16 F N 6.777 126.823 119.950 0.161 0.000 2.504 16 F HA 0.238 4.771 4.527 0.011 0.000 0.369 16 F C 0.226 176.111 175.800 0.142 0.000 1.082 16 F CA 0.003 58.096 58.000 0.155 0.000 1.216 16 F CB 0.531 39.609 39.000 0.130 0.000 1.108 16 F HN 0.300 nan 8.300 nan 0.000 0.554 17 L N 3.945 125.348 121.223 0.300 0.000 2.408 17 L HA 0.610 4.957 4.340 0.011 0.000 0.268 17 L C -1.741 175.239 176.870 0.182 0.000 0.986 17 L CA -0.387 54.584 54.840 0.217 0.000 0.820 17 L CB 1.886 44.086 42.059 0.235 0.000 1.303 17 L HN 0.650 nan 8.230 nan 0.000 0.411 18 D N 3.380 123.864 120.400 0.140 0.000 2.753 18 D HA 0.614 5.261 4.640 0.011 0.000 0.224 18 D C -1.531 174.842 176.300 0.122 0.000 1.213 18 D CA -0.249 53.822 54.000 0.120 0.000 0.833 18 D CB 2.018 42.873 40.800 0.090 0.000 1.607 18 D HN 0.507 nan 8.370 nan 0.000 0.463 19 L N 1.726 123.038 121.223 0.149 0.000 2.342 19 L HA 0.600 4.947 4.340 0.011 0.000 0.271 19 L C -0.021 176.951 176.870 0.170 0.000 1.008 19 L CA -1.048 53.895 54.840 0.172 0.000 0.818 19 L CB 1.831 44.023 42.059 0.220 0.000 1.296 19 L HN 0.282 nan 8.230 nan 0.000 0.427 20 E N 1.473 121.762 120.200 0.148 0.000 2.214 20 E HA 0.792 5.149 4.350 0.011 0.000 0.274 20 E C -0.754 175.950 176.600 0.172 0.000 0.977 20 E CA -0.470 56.014 56.400 0.141 0.000 0.827 20 E CB 2.434 32.193 29.700 0.098 0.000 1.130 20 E HN 0.682 nan 8.360 nan 0.000 0.394 21 A N 0.333 123.264 122.820 0.184 0.000 2.564 21 A HA 0.500 4.827 4.320 0.011 0.000 0.288 21 A C 0.819 178.485 177.584 0.136 0.000 1.164 21 A CA -0.053 52.099 52.037 0.191 0.000 0.712 21 A CB 0.740 19.917 19.000 0.294 0.000 1.303 21 A HN 0.572 nan 8.150 nan 0.000 0.418 22 T N -2.511 112.112 114.554 0.115 0.000 2.995 22 T HA 0.418 4.775 4.350 0.011 0.000 0.269 22 T C 0.986 175.726 174.700 0.065 0.000 1.091 22 T CA 1.497 63.641 62.100 0.074 0.000 1.128 22 T CB -0.213 68.689 68.868 0.056 0.000 0.891 22 T HN 2.072 nan 8.240 nan 0.000 0.492 23 G N 0.081 108.941 108.800 0.101 0.000 2.435 23 G HA2 0.511 4.478 3.960 0.011 0.000 0.296 23 G HA3 0.511 4.478 3.960 0.011 0.000 0.296 23 G C -1.690 173.307 174.900 0.161 0.000 1.240 23 G CA -1.096 44.056 45.100 0.087 0.000 0.872 23 G HN 0.316 nan 8.290 nan 0.000 0.480 24 L N 1.245 122.540 121.223 0.119 0.000 2.421 24 L HA 0.316 4.663 4.340 0.011 0.000 0.263 24 L C -1.230 175.739 176.870 0.166 0.000 1.122 24 L CA -1.667 53.277 54.840 0.174 0.000 0.804 24 L CB 1.736 43.847 42.059 0.087 0.000 1.150 24 L HN 0.295 nan 8.230 nan 0.000 0.457 25 P HA -0.251 nan 4.420 nan 0.000 0.218 25 P C 1.548 178.867 177.300 0.032 0.000 1.154 25 P CA 1.802 64.967 63.100 0.109 0.000 0.872 25 P CB 0.070 31.845 31.700 0.125 0.000 0.790 26 S N -1.096 114.619 115.700 0.025 0.000 2.447 26 S HA -0.107 4.370 4.470 0.011 0.000 0.233 26 S C 1.850 176.414 174.600 -0.060 0.000 1.006 26 S CA 1.279 59.470 58.200 -0.014 0.000 0.957 26 S CB -1.415 61.784 63.200 -0.000 0.000 0.773 26 S HN 0.281 nan 8.310 nan 0.000 0.507 27 S N 0.955 116.620 115.700 -0.058 0.000 2.603 27 S HA 0.227 4.704 4.470 0.011 0.000 0.220 27 S C 0.515 174.998 174.600 -0.195 0.000 0.967 27 S CA -0.402 57.744 58.200 -0.089 0.000 0.920 27 S CB -0.687 62.489 63.200 -0.039 0.000 0.773 27 S HN 0.530 nan 8.310 nan 0.000 0.529 28 R N 0.802 121.108 120.500 -0.323 0.000 3.152 28 R HA -0.090 4.257 4.340 0.011 0.000 0.252 28 R C -2.690 173.335 176.300 -0.459 0.000 0.930 28 R CA 0.520 56.129 56.100 -0.819 0.000 0.642 28 R CB -1.859 27.819 30.300 -1.037 0.000 1.205 28 R HN 0.495 nan 8.270 nan 0.000 0.452 29 P HA 0.078 nan 4.420 nan 0.000 0.274 29 P C -0.434 176.948 177.300 0.135 0.000 1.246 29 P CA 0.093 63.221 63.100 0.046 0.000 0.795 29 P CB 0.800 32.563 31.700 0.105 0.000 1.006 30 E N -0.313 119.949 120.200 0.105 0.000 2.256 30 E HA 0.354 4.711 4.350 0.011 0.000 0.267 30 E C -0.691 175.975 176.600 0.109 0.000 0.892 30 E CA -1.265 55.196 56.400 0.103 0.000 0.775 30 E CB 2.018 31.774 29.700 0.093 0.000 1.207 30 E HN 0.109 nan 8.360 nan 0.000 0.420 31 V N 2.192 122.174 119.914 0.112 0.000 2.585 31 V HA -0.022 4.105 4.120 0.011 0.000 0.296 31 V C 1.261 177.460 176.094 0.174 0.000 1.035 31 V CA 0.957 63.360 62.300 0.171 0.000 1.084 31 V CB 0.861 32.835 31.823 0.251 0.000 0.953 31 V HN 0.986 nan 8.190 nan 0.000 0.483 32 T N 0.434 115.075 114.554 0.144 0.000 2.959 32 T HA 0.311 4.668 4.350 0.011 0.000 0.254 32 T C 0.294 175.047 174.700 0.090 0.000 1.003 32 T CA -0.050 62.115 62.100 0.108 0.000 0.950 32 T CB 0.511 69.431 68.868 0.085 0.000 1.090 32 T HN 0.619 nan 8.240 nan 0.000 0.503 33 E N 0.477 120.738 120.200 0.101 0.000 2.363 33 E HA 0.516 4.873 4.350 0.011 0.000 0.281 33 E C -2.179 174.472 176.600 0.086 0.000 0.953 33 E CA -1.032 55.411 56.400 0.072 0.000 0.778 33 E CB 2.209 31.943 29.700 0.056 0.000 1.220 33 E HN 0.316 nan 8.360 nan 0.000 0.431 34 L N 0.939 122.192 121.223 0.050 0.000 2.409 34 L HA 0.834 5.180 4.340 0.011 0.000 0.262 34 L C -1.435 175.436 176.870 0.002 0.000 0.992 34 L CA -0.831 54.038 54.840 0.049 0.000 0.817 34 L CB 1.643 43.737 42.059 0.057 0.000 1.350 34 L HN 0.561 nan 8.230 nan 0.000 0.411 35 C N 3.695 123.004 119.300 0.017 0.000 2.481 35 C HA 0.859 5.326 4.460 0.011 0.000 0.324 35 C C -1.200 173.796 174.990 0.011 0.000 1.170 35 C CA -0.337 58.677 59.018 -0.008 0.000 1.361 35 C CB 0.909 28.659 27.740 0.016 0.000 1.977 35 C HN 0.846 nan 8.230 nan 0.000 0.459 36 L N 5.760 126.948 121.223 -0.059 0.000 2.333 36 L HA 0.693 5.039 4.340 0.011 0.000 0.280 36 L C -0.442 176.495 176.870 0.113 0.000 1.004 36 L CA -0.222 54.623 54.840 0.009 0.000 0.820 36 L CB 1.575 43.553 42.059 -0.135 0.000 1.247 36 L HN 0.611 nan 8.230 nan 0.000 0.416 37 L N 3.709 125.082 121.223 0.251 0.000 2.345 37 L HA 0.803 5.149 4.340 0.011 0.000 0.274 37 L C -0.240 176.855 176.870 0.375 0.000 0.999 37 L CA -0.298 54.730 54.840 0.314 0.000 0.849 37 L CB 1.250 43.479 42.059 0.283 0.000 1.220 37 L HN 0.673 nan 8.230 nan 0.000 0.422 38 A N 5.153 128.186 122.820 0.354 0.000 2.276 38 A HA 0.726 5.053 4.320 0.011 0.000 0.300 38 A C -0.902 176.803 177.584 0.202 0.000 1.235 38 A CA -0.395 51.781 52.037 0.233 0.000 0.867 38 A CB 0.589 19.656 19.000 0.111 0.000 1.137 38 A HN 0.478 nan 8.150 nan 0.000 0.527 39 V N 4.163 124.198 119.914 0.201 0.000 2.531 39 V HA 0.239 4.365 4.120 0.011 0.000 0.301 39 V C 0.148 176.334 176.094 0.153 0.000 1.034 39 V CA -0.745 61.684 62.300 0.216 0.000 0.865 39 V CB 1.500 33.529 31.823 0.343 0.000 0.995 39 V HN 0.989 nan 8.190 nan 0.000 0.424 40 H N 4.464 123.575 119.070 0.067 0.000 2.707 40 H HA 0.154 4.717 4.556 0.012 0.000 0.359 40 H C 1.428 176.785 175.328 0.048 0.000 1.113 40 H CA 0.490 56.561 56.048 0.039 0.000 1.422 40 H CB 1.056 30.832 29.762 0.022 0.000 1.443 40 H HN 0.761 nan 8.280 nan 0.000 0.591 41 R N 3.948 124.230 120.500 -0.363 0.000 2.119 41 R HA -0.207 4.140 4.340 0.011 0.000 0.246 41 R C 1.862 178.206 176.300 0.073 0.000 1.146 41 R CA 1.944 57.956 56.100 -0.147 0.000 0.962 41 R CB -0.057 30.087 30.300 -0.260 0.000 0.863 41 R HN 0.683 nan 8.270 nan 0.000 0.442 42 R N -0.141 120.539 120.500 0.299 0.000 2.096 42 R HA -0.090 4.257 4.340 0.011 0.000 0.235 42 R C 2.398 178.786 176.300 0.147 0.000 1.127 42 R CA 1.356 57.592 56.100 0.226 0.000 0.968 42 R CB -0.350 30.089 30.300 0.231 0.000 0.861 42 R HN 0.363 nan 8.270 nan 0.000 0.440 43 A N 0.953 123.875 122.820 0.170 0.000 1.969 43 A HA -0.078 4.249 4.320 0.011 0.000 0.218 43 A C 2.110 179.759 177.584 0.108 0.000 1.169 43 A CA 0.989 53.098 52.037 0.120 0.000 0.635 43 A CB -0.287 18.792 19.000 0.131 0.000 0.810 43 A HN 0.164 nan 8.150 nan 0.000 0.445 44 L N -1.075 120.221 121.223 0.123 0.000 2.068 44 L HA -0.116 4.231 4.340 0.011 0.000 0.204 44 L C 2.538 179.457 176.870 0.082 0.000 1.076 44 L CA 1.216 56.126 54.840 0.118 0.000 0.753 44 L CB -0.522 41.627 42.059 0.150 0.000 0.910 44 L HN 0.422 nan 8.230 nan 0.000 0.439 45 E N 0.254 120.495 120.200 0.068 0.000 2.130 45 E HA -0.221 4.136 4.350 0.011 0.000 0.196 45 E C 1.159 177.782 176.600 0.038 0.000 0.998 45 E CA 1.162 57.590 56.400 0.046 0.000 0.806 45 E CB -0.062 29.664 29.700 0.043 0.000 0.738 45 E HN 0.458 nan 8.360 nan 0.000 0.459 46 N N 0.591 119.318 118.700 0.045 0.000 2.268 46 N HA 0.016 4.763 4.740 0.011 0.000 0.204 46 N C -0.489 175.039 175.510 0.030 0.000 1.124 46 N CA 0.213 53.283 53.050 0.033 0.000 0.838 46 N CB 0.742 39.249 38.487 0.033 0.000 0.994 46 N HN -0.011 nan 8.380 nan 0.000 0.489 47 T N 0.901 115.477 114.554 0.036 0.000 2.907 47 T HA 0.131 4.488 4.350 0.011 0.000 0.298 47 T C 0.605 175.316 174.700 0.018 0.000 1.017 47 T CA -0.039 62.080 62.100 0.032 0.000 1.118 47 T CB 1.136 70.032 68.868 0.047 0.000 0.948 47 T HN -0.045 nan 8.240 nan 0.000 0.531 48 S N 2.572 118.279 115.700 0.011 0.000 2.525 48 S HA 0.147 4.624 4.470 0.011 0.000 0.285 48 S C 0.698 175.296 174.600 -0.004 0.000 1.283 48 S CA -0.498 57.702 58.200 0.000 0.000 1.072 48 S CB -0.163 63.036 63.200 -0.003 0.000 0.867 48 S HN 0.461 nan 8.310 nan 0.000 0.492 49 I N 3.044 123.598 120.570 -0.027 0.000 2.668 49 I HA -0.044 4.133 4.170 0.011 0.000 0.285 49 I C 0.800 176.885 176.117 -0.052 0.000 1.168 49 I CA 0.133 61.396 61.300 -0.062 0.000 1.424 49 I CB 0.385 38.335 38.000 -0.084 0.000 1.377 49 I HN 0.490 nan 8.210 nan 0.000 0.560 50 S N 6.600 122.269 115.700 -0.051 0.000 2.515 50 S HA 0.106 4.583 4.470 0.011 0.000 0.285 50 S C -0.140 174.433 174.600 -0.045 0.000 1.265 50 S CA -0.288 57.926 58.200 0.023 0.000 1.079 50 S CB 0.256 63.594 63.200 0.230 0.000 0.877 50 S HN 0.490 nan 8.310 nan 0.000 0.493 51 Q N 1.035 120.799 119.800 -0.060 0.000 2.377 51 Q HA 0.675 5.021 4.340 0.011 0.000 0.271 51 Q C 0.102 175.995 176.000 -0.179 0.000 1.077 51 Q CA -0.583 55.147 55.803 -0.122 0.000 0.820 51 Q CB 2.237 30.924 28.738 -0.085 0.000 1.347 51 Q HN 0.955 nan 8.270 nan 0.000 0.444 52 G N 1.343 109.955 108.800 -0.314 0.000 2.612 52 G HA2 -0.107 3.860 3.960 0.011 0.000 0.686 52 G HA3 -0.107 3.860 3.960 0.011 0.000 0.686 52 G C -1.491 173.030 174.900 -0.633 0.000 1.274 52 G CA -0.962 43.935 45.100 -0.338 0.000 0.849 52 G HN 0.650 nan 8.290 nan 0.000 0.595 53 H N 1.132 120.083 119.070 -0.198 0.000 3.036 53 H HA 0.377 4.939 4.556 0.011 0.000 0.295 53 H C -2.035 172.880 175.328 -0.690 0.000 1.124 53 H CA -0.643 55.201 56.048 -0.341 0.000 1.507 53 H CB 1.698 31.345 29.762 -0.193 0.000 1.591 53 H HN 0.643 nan 8.280 nan 0.000 0.510 54 P HA 0.261 nan 4.420 nan 0.000 0.279 54 P C -2.738 174.357 177.300 -0.342 0.000 1.252 54 P CA -1.587 61.097 63.100 -0.694 0.000 0.811 54 P CB 1.245 32.357 31.700 -0.979 0.000 1.035 55 P HA 0.223 nan 4.420 nan 0.000 0.274 55 P C -2.407 174.917 177.300 0.039 0.000 1.237 55 P CA -1.491 61.582 63.100 -0.045 0.000 0.793 55 P CB -0.771 30.979 31.700 0.083 0.000 0.977 56 P HA 0.016 nan 4.420 nan 0.000 0.272 56 P C -0.229 176.984 177.300 -0.146 0.000 1.223 56 P CA -0.005 63.062 63.100 -0.055 0.000 0.784 56 P CB 0.298 31.962 31.700 -0.059 0.000 0.923 57 V N 4.190 123.901 119.914 -0.337 0.000 2.485 57 V HA 0.041 4.168 4.120 0.011 0.000 0.287 57 V C -1.670 174.226 176.094 -0.329 0.000 1.022 57 V CA -0.785 61.119 62.300 -0.660 0.000 1.067 57 V CB -0.627 30.888 31.823 -0.513 0.000 0.967 57 V HN 0.595 nan 8.190 nan 0.000 0.479 58 P HA 0.154 nan 4.420 nan 0.000 0.269 58 P C -0.104 177.145 177.300 -0.086 0.000 1.209 58 P CA -0.334 62.706 63.100 -0.100 0.000 0.776 58 P CB 0.439 32.127 31.700 -0.020 0.000 0.876 59 R N 3.662 124.133 120.500 -0.049 0.000 2.442 59 R HA 0.216 4.563 4.340 0.011 0.000 0.291 59 R C -2.132 174.154 176.300 -0.023 0.000 1.069 59 R CA -1.493 54.586 56.100 -0.036 0.000 1.022 59 R CB -0.195 30.092 30.300 -0.022 0.000 0.976 59 R HN 0.359 nan 8.270 nan 0.000 0.443 60 P HA 0.105 nan 4.420 nan 0.000 0.269 60 P C -2.454 174.850 177.300 0.008 0.000 1.209 60 P CA -0.981 62.111 63.100 -0.014 0.000 0.776 60 P CB 0.123 31.813 31.700 -0.017 0.000 0.876 61 P HA 0.115 nan 4.420 nan 0.000 0.269 61 P C 0.791 178.112 177.300 0.035 0.000 1.209 61 P CA -0.189 62.936 63.100 0.041 0.000 0.776 61 P CB 0.591 32.333 31.700 0.070 0.000 0.876 62 R N 2.861 123.379 120.500 0.029 0.000 2.073 62 R HA -0.033 4.314 4.340 0.011 0.000 0.234 62 R C 0.040 176.359 176.300 0.031 0.000 1.134 62 R CA 1.483 57.597 56.100 0.024 0.000 0.952 62 R CB -0.923 29.386 30.300 0.015 0.000 0.850 62 R HN 0.313 nan 8.270 nan 0.000 0.433 63 V N 1.616 121.551 119.914 0.035 0.000 2.389 63 V HA 0.346 4.472 4.120 0.011 0.000 0.264 63 V C -0.534 175.598 176.094 0.063 0.000 1.049 63 V CA -0.278 62.045 62.300 0.038 0.000 0.932 63 V CB 1.081 32.916 31.823 0.021 0.000 1.011 63 V HN 0.024 nan 8.190 nan 0.000 0.475 64 V N 4.120 124.074 119.914 0.067 0.000 2.891 64 V HA 0.446 4.573 4.120 0.011 0.000 0.304 64 V C -1.344 174.811 176.094 0.102 0.000 1.171 64 V CA -0.786 61.572 62.300 0.097 0.000 0.943 64 V CB 2.781 34.664 31.823 0.101 0.000 1.037 64 V HN 0.804 nan 8.190 nan 0.000 0.427 65 D N 3.657 124.135 120.400 0.131 0.000 2.233 65 D HA 0.487 5.134 4.640 0.011 0.000 0.240 65 D C -0.441 176.086 176.300 0.379 0.000 1.074 65 D CA -0.131 53.981 54.000 0.187 0.000 0.838 65 D CB 1.828 42.614 40.800 -0.025 0.000 1.124 65 D HN 0.407 nan 8.370 nan 0.000 0.475 66 K N 2.385 122.992 120.400 0.345 0.000 2.345 66 K HA 0.573 4.900 4.320 0.011 0.000 0.255 66 K C -1.667 174.983 176.600 0.083 0.000 0.934 66 K CA -0.884 55.535 56.287 0.219 0.000 0.801 66 K CB 1.478 34.049 32.500 0.117 0.000 1.137 66 K HN 0.231 nan 8.250 nan 0.000 0.424 67 L N 2.672 123.781 121.223 -0.190 0.000 2.404 67 L HA 0.444 4.791 4.340 0.011 0.000 0.272 67 L C -1.491 175.252 176.870 -0.211 0.000 0.980 67 L CA 0.074 54.702 54.840 -0.354 0.000 0.836 67 L CB 1.891 43.394 42.059 -0.927 0.000 1.238 67 L HN 0.536 nan 8.230 nan 0.000 0.408 68 S N 5.764 121.392 115.700 -0.121 0.000 2.605 68 S HA 0.843 5.320 4.470 0.011 0.000 0.308 68 S C -1.209 173.349 174.600 -0.069 0.000 1.113 68 S CA -0.472 57.682 58.200 -0.076 0.000 1.049 68 S CB 0.567 63.745 63.200 -0.037 0.000 1.001 68 S HN 0.600 nan 8.310 nan 0.000 0.480 69 L N 3.729 124.912 121.223 -0.066 0.000 2.408 69 L HA 0.587 4.934 4.340 0.011 0.000 0.268 69 L C -0.814 176.037 176.870 -0.032 0.000 0.986 69 L CA -0.829 53.974 54.840 -0.061 0.000 0.820 69 L CB 2.052 44.050 42.059 -0.100 0.000 1.303 69 L HN 0.570 nan 8.230 nan 0.000 0.411 70 C N 3.642 122.930 119.300 -0.021 0.000 2.388 70 C HA 0.647 5.114 4.460 0.011 0.000 0.362 70 C C 0.180 175.170 174.990 -0.000 0.000 1.266 70 C CA -0.444 58.575 59.018 0.000 0.000 2.028 70 C CB 0.215 27.958 27.740 0.005 0.000 2.440 70 C HN 0.501 nan 8.230 nan 0.000 0.547 71 I N 2.710 123.295 120.570 0.026 0.000 2.466 71 I HA 0.432 4.609 4.170 0.011 0.000 0.289 71 I C 0.325 176.478 176.117 0.060 0.000 1.026 71 I CA -0.213 61.110 61.300 0.039 0.000 1.078 71 I CB 1.409 39.454 38.000 0.074 0.000 1.249 71 I HN 0.716 nan 8.210 nan 0.000 0.429 72 A N 8.739 131.590 122.820 0.051 0.000 2.396 72 A HA 0.541 4.868 4.320 0.011 0.000 0.279 72 A C -2.362 175.267 177.584 0.074 0.000 1.165 72 A CA -1.066 51.002 52.037 0.053 0.000 0.824 72 A CB -0.533 18.490 19.000 0.039 0.000 1.100 72 A HN 0.375 nan 8.150 nan 0.000 0.516 73 P HA 0.216 nan 4.420 nan 0.000 0.278 73 P C 1.015 178.352 177.300 0.062 0.000 1.258 73 P CA 0.005 63.153 63.100 0.080 0.000 0.811 73 P CB 1.200 32.944 31.700 0.074 0.000 1.063 74 G N 1.524 110.361 108.800 0.061 0.000 2.408 74 G HA2 -0.109 3.857 3.960 0.011 0.000 0.217 74 G HA3 -0.109 3.857 3.960 0.011 0.000 0.217 74 G C 0.555 175.475 174.900 0.034 0.000 1.150 74 G CA 0.493 45.621 45.100 0.047 0.000 0.776 74 G HN 0.652 nan 8.290 nan 0.000 0.542 75 K N -0.077 120.343 120.400 0.032 0.000 2.166 75 K HA 0.760 5.087 4.320 0.011 0.000 0.245 75 K C -0.427 176.187 176.600 0.023 0.000 0.967 75 K CA -0.630 55.669 56.287 0.020 0.000 0.863 75 K CB 2.044 34.549 32.500 0.009 0.000 1.107 75 K HN -0.014 nan 8.250 nan 0.000 0.436 76 A N 1.239 124.068 122.820 0.015 0.000 2.425 76 A HA 0.253 4.579 4.320 0.011 0.000 0.242 76 A C -0.074 177.520 177.584 0.018 0.000 1.077 76 A CA -0.653 51.393 52.037 0.016 0.000 0.781 76 A CB 0.004 19.010 19.000 0.010 0.000 1.020 76 A HN 0.816 nan 8.150 nan 0.000 0.494 77 C N 1.813 121.125 119.300 0.020 0.000 2.644 77 C HA 0.446 4.913 4.460 0.011 0.000 0.417 77 C C 1.507 176.504 174.990 0.010 0.000 1.304 77 C CA -0.132 58.898 59.018 0.021 0.000 2.035 77 C CB -0.305 27.448 27.740 0.022 0.000 2.673 77 C HN 0.988 nan 8.230 nan 0.000 0.602 78 S N 3.038 118.742 115.700 0.008 0.000 2.573 78 S HA 0.092 4.569 4.470 0.011 0.000 0.277 78 S C -1.766 172.831 174.600 -0.005 0.000 1.346 78 S CA -0.527 57.673 58.200 -0.001 0.000 1.034 78 S CB 0.229 63.428 63.200 -0.003 0.000 0.879 78 S HN 0.612 nan 8.310 nan 0.000 0.528 79 P HA -0.034 nan 4.420 nan 0.000 0.216 79 P C 1.722 179.010 177.300 -0.019 0.000 1.153 79 P CA 1.736 64.829 63.100 -0.011 0.000 0.858 79 P CB -0.462 31.232 31.700 -0.011 0.000 0.789 80 G N -0.223 108.562 108.800 -0.025 0.000 2.408 80 G HA2 -0.206 3.761 3.960 0.011 0.000 0.217 80 G HA3 -0.206 3.761 3.960 0.011 0.000 0.217 80 G C 1.641 176.508 174.900 -0.056 0.000 1.150 80 G CA 0.868 45.944 45.100 -0.041 0.000 0.776 80 G HN 0.335 nan 8.290 nan 0.000 0.542 81 A N 0.645 123.441 122.820 -0.040 0.000 1.898 81 A HA 0.070 4.397 4.320 0.011 0.000 0.216 81 A C 2.685 180.253 177.584 -0.026 0.000 1.181 81 A CA 2.118 54.133 52.037 -0.038 0.000 0.620 81 A CB -0.568 18.429 19.000 -0.005 0.000 0.819 81 A HN 0.290 nan 8.150 nan 0.000 0.442 82 S N -0.788 114.904 115.700 -0.014 0.000 2.368 82 S HA -0.179 4.298 4.470 0.011 0.000 0.225 82 S C 1.977 176.569 174.600 -0.013 0.000 1.030 82 S CA 1.461 59.657 58.200 -0.006 0.000 0.999 82 S CB -0.253 62.946 63.200 -0.002 0.000 0.844 82 S HN 0.738 nan 8.310 nan 0.000 0.459 83 E N 0.854 121.040 120.200 -0.024 0.000 2.051 83 E HA -0.178 4.179 4.350 0.011 0.000 0.192 83 E C 2.057 178.638 176.600 -0.032 0.000 0.991 83 E CA 1.543 57.928 56.400 -0.026 0.000 0.799 83 E CB -0.207 29.474 29.700 -0.031 0.000 0.748 83 E HN 0.729 nan 8.360 nan 0.000 0.449 84 I N -1.294 119.237 120.570 -0.065 0.000 2.500 84 I HA -0.068 4.109 4.170 0.011 0.000 0.252 84 I C 2.427 178.539 176.117 -0.007 0.000 1.142 84 I CA 1.488 62.733 61.300 -0.091 0.000 1.451 84 I CB -0.465 37.349 38.000 -0.311 0.000 1.093 84 I HN 0.016 nan 8.210 nan 0.000 0.430 85 T N -2.109 112.444 114.554 -0.002 0.000 3.035 85 T HA 0.333 4.690 4.350 0.011 0.000 0.259 85 T C 1.760 176.479 174.700 0.031 0.000 1.078 85 T CA 0.556 62.680 62.100 0.040 0.000 1.132 85 T CB -0.109 68.781 68.868 0.037 0.000 0.900 85 T HN 0.753 nan 8.240 nan 0.000 0.480 86 G N 1.256 110.066 108.800 0.017 0.000 2.148 86 G HA2 -0.193 3.774 3.960 0.011 0.000 0.254 86 G HA3 -0.193 3.774 3.960 0.011 0.000 0.254 86 G C -0.142 174.767 174.900 0.014 0.000 0.981 86 G CA 0.375 45.483 45.100 0.013 0.000 0.670 86 G HN 0.654 nan 8.290 nan 0.000 0.528 87 L N 0.831 122.065 121.223 0.017 0.000 2.346 87 L HA 0.791 5.138 4.340 0.011 0.000 0.274 87 L C 0.424 177.305 176.870 0.019 0.000 1.007 87 L CA -0.378 54.474 54.840 0.020 0.000 0.818 87 L CB 2.297 44.373 42.059 0.029 0.000 1.284 87 L HN 0.416 nan 8.230 nan 0.000 0.424 88 S N 0.280 115.991 115.700 0.018 0.000 2.564 88 S HA 0.335 4.812 4.470 0.011 0.000 0.274 88 S C 0.298 174.910 174.600 0.021 0.000 1.124 88 S CA -0.896 57.314 58.200 0.017 0.000 0.869 88 S CB 2.213 65.421 63.200 0.012 0.000 1.105 88 S HN 0.704 nan 8.310 nan 0.000 0.472 89 K N 1.312 121.726 120.400 0.022 0.000 2.074 89 K HA -0.144 4.183 4.320 0.011 0.000 0.209 89 K C 2.104 178.716 176.600 0.019 0.000 1.048 89 K CA 1.815 58.116 56.287 0.024 0.000 0.926 89 K CB -0.858 31.656 32.500 0.024 0.000 0.713 89 K HN 0.773 nan 8.250 nan 0.000 0.444 90 A N 0.989 123.818 122.820 0.015 0.000 1.883 90 A HA -0.228 4.099 4.320 0.011 0.000 0.217 90 A C 2.055 179.646 177.584 0.012 0.000 1.186 90 A CA 2.079 54.124 52.037 0.012 0.000 0.624 90 A CB -0.660 18.346 19.000 0.009 0.000 0.822 90 A HN 0.505 nan 8.150 nan 0.000 0.444 91 E N -0.080 120.127 120.200 0.012 0.000 2.107 91 E HA -0.031 4.326 4.350 0.011 0.000 0.191 91 E C 1.855 178.462 176.600 0.012 0.000 0.982 91 E CA 0.838 57.244 56.400 0.011 0.000 0.809 91 E CB -0.381 29.325 29.700 0.010 0.000 0.756 91 E HN 0.588 nan 8.360 nan 0.000 0.459 92 L N 0.517 121.750 121.223 0.016 0.000 2.079 92 L HA -0.177 4.170 4.340 0.011 0.000 0.210 92 L C 2.356 179.235 176.870 0.015 0.000 1.081 92 L CA 1.492 56.342 54.840 0.017 0.000 0.752 92 L CB -0.348 41.726 42.059 0.024 0.000 0.896 92 L HN 0.188 nan 8.230 nan 0.000 0.433 93 E N -0.696 119.513 120.200 0.016 0.000 2.051 93 E HA -0.179 4.178 4.350 0.011 0.000 0.189 93 E C 2.258 178.865 176.600 0.011 0.000 0.979 93 E CA 1.087 57.496 56.400 0.014 0.000 0.803 93 E CB -0.184 29.526 29.700 0.015 0.000 0.761 93 E HN 0.255 nan 8.360 nan 0.000 0.451 94 V N 1.521 121.441 119.914 0.009 0.000 2.594 94 V HA -0.224 3.903 4.120 0.011 0.000 0.253 94 V C 1.432 177.529 176.094 0.006 0.000 1.069 94 V CA 1.722 64.027 62.300 0.007 0.000 1.082 94 V CB -0.207 31.620 31.823 0.007 0.000 0.680 94 V HN 0.242 nan 8.190 nan 0.000 0.469 95 Q N -0.400 119.404 119.800 0.007 0.000 2.222 95 Q HA 0.274 4.620 4.340 0.011 0.000 0.206 95 Q C 1.333 177.336 176.000 0.004 0.000 0.877 95 Q CA 0.473 56.279 55.803 0.005 0.000 0.958 95 Q CB 0.421 29.162 28.738 0.005 0.000 1.075 95 Q HN 0.751 nan 8.270 nan 0.000 0.483 96 G N 1.887 110.690 108.800 0.005 0.000 2.198 96 G HA2 -0.256 3.711 3.960 0.011 0.000 0.260 96 G HA3 -0.256 3.711 3.960 0.011 0.000 0.260 96 G C -0.046 174.856 174.900 0.003 0.000 1.025 96 G CA -0.125 44.978 45.100 0.004 0.000 0.769 96 G HN 0.104 nan 8.290 nan 0.000 0.507 97 R N 0.209 120.712 120.500 0.005 0.000 2.543 97 R HA 0.364 4.711 4.340 0.011 0.000 0.277 97 R C 0.890 177.194 176.300 0.008 0.000 1.074 97 R CA 0.061 56.164 56.100 0.004 0.000 1.076 97 R CB 0.399 30.705 30.300 0.009 0.000 0.993 97 R HN 0.654 nan 8.270 nan 0.000 0.459 98 Q N 1.904 121.704 119.800 0.000 0.000 2.205 98 Q HA 0.351 4.698 4.340 0.011 0.000 0.249 98 Q C 0.173 176.182 176.000 0.016 0.000 0.948 98 Q CA -0.938 54.867 55.803 0.005 0.000 0.895 98 Q CB 1.430 30.163 28.738 -0.008 0.000 1.249 98 Q HN 0.164 nan 8.270 nan 0.000 0.458 99 R N 0.408 120.930 120.500 0.036 0.000 2.801 99 R HA 0.071 4.418 4.340 0.011 0.000 0.273 99 R C -0.204 176.151 176.300 0.092 0.000 1.080 99 R CA -0.031 56.116 56.100 0.079 0.000 1.197 99 R CB 0.068 30.420 30.300 0.087 0.000 1.109 99 R HN 0.588 nan 8.270 nan 0.000 0.535 100 F N 2.815 122.777 119.950 0.019 0.000 2.512 100 F HA -0.040 4.494 4.527 0.013 0.000 0.350 100 F C 0.233 176.042 175.800 0.015 0.000 1.212 100 F CA 0.054 58.064 58.000 0.017 0.000 1.099 100 F CB -0.125 38.888 39.000 0.022 0.000 1.238 100 F HN 0.463 nan 8.300 nan 0.000 0.600 101 D N 2.111 122.575 120.400 0.106 0.000 2.687 101 D HA 0.173 4.819 4.640 0.011 0.000 0.264 101 D C 0.425 176.760 176.300 0.058 0.000 1.091 101 D CA -0.636 53.424 54.000 0.100 0.000 1.123 101 D CB 0.327 41.157 40.800 0.051 0.000 1.407 101 D HN 0.143 nan 8.370 nan 0.000 0.591 102 D N -0.684 119.746 120.400 0.051 0.000 2.123 102 D HA -0.176 4.471 4.640 0.011 0.000 0.196 102 D C 1.444 177.747 176.300 0.006 0.000 0.992 102 D CA 1.305 55.327 54.000 0.036 0.000 0.833 102 D CB -0.307 40.512 40.800 0.032 0.000 0.954 102 D HN 0.499 nan 8.370 nan 0.000 0.455 103 N N 0.044 118.739 118.700 -0.010 0.000 2.166 103 N HA -0.144 4.603 4.740 0.011 0.000 0.186 103 N C 1.657 177.133 175.510 -0.058 0.000 1.019 103 N CA 0.490 53.525 53.050 -0.025 0.000 0.856 103 N CB -0.206 38.267 38.487 -0.023 0.000 0.993 103 N HN 0.038 nan 8.380 nan 0.000 0.426 104 L N 0.354 121.513 121.223 -0.107 0.000 2.093 104 L HA 0.128 4.474 4.340 0.011 0.000 0.208 104 L C 2.090 178.862 176.870 -0.164 0.000 1.085 104 L CA 1.813 56.532 54.840 -0.202 0.000 0.755 104 L CB -1.185 40.627 42.059 -0.413 0.000 0.904 104 L HN 0.231 nan 8.230 nan 0.000 0.435 105 A N -0.310 122.460 122.820 -0.084 0.000 1.933 105 A HA -0.171 4.156 4.320 0.011 0.000 0.218 105 A C 2.260 179.842 177.584 -0.003 0.000 1.175 105 A CA 2.031 54.063 52.037 -0.008 0.000 0.628 105 A CB -0.810 18.223 19.000 0.055 0.000 0.814 105 A HN 0.513 nan 8.150 nan 0.000 0.444 106 I N -0.711 119.855 120.570 -0.007 0.000 2.252 106 I HA -0.226 3.951 4.170 0.011 0.000 0.245 106 I C 2.482 178.604 176.117 0.007 0.000 1.102 106 I CA 1.136 62.439 61.300 0.004 0.000 1.385 106 I CB -0.278 37.724 38.000 0.003 0.000 1.064 106 I HN 0.384 nan 8.210 nan 0.000 0.414 107 L N 0.549 121.764 121.223 -0.013 0.000 2.012 107 L HA -0.241 4.106 4.340 0.011 0.000 0.210 107 L C 2.529 179.415 176.870 0.026 0.000 1.073 107 L CA 1.630 56.467 54.840 -0.005 0.000 0.748 107 L CB -0.128 41.901 42.059 -0.051 0.000 0.891 107 L HN 0.210 nan 8.230 nan 0.000 0.431 108 L N -0.637 120.582 121.223 -0.007 0.000 2.046 108 L HA -0.243 4.104 4.340 0.011 0.000 0.208 108 L C 2.804 179.729 176.870 0.092 0.000 1.077 108 L CA 1.339 56.196 54.840 0.028 0.000 0.747 108 L CB -0.543 41.505 42.059 -0.018 0.000 0.896 108 L HN 0.296 nan 8.230 nan 0.000 0.432 109 R N 0.307 120.839 120.500 0.054 0.000 2.083 109 R HA -0.211 4.136 4.340 0.011 0.000 0.237 109 R C 2.297 178.635 176.300 0.063 0.000 1.137 109 R CA 1.664 57.794 56.100 0.050 0.000 0.951 109 R CB -0.272 30.046 30.300 0.030 0.000 0.851 109 R HN 0.351 nan 8.270 nan 0.000 0.434 110 A N 0.063 122.926 122.820 0.071 0.000 1.930 110 A HA -0.163 4.164 4.320 0.011 0.000 0.217 110 A C 1.966 179.605 177.584 0.093 0.000 1.175 110 A CA 1.117 53.194 52.037 0.066 0.000 0.627 110 A CB -0.694 18.341 19.000 0.060 0.000 0.815 110 A HN 0.528 nan 8.150 nan 0.000 0.443 111 F N 0.559 120.506 119.950 -0.006 0.000 2.113 111 F HA -0.116 4.417 4.527 0.011 0.000 0.297 111 F C 1.901 177.704 175.800 0.004 0.000 1.103 111 F CA 1.776 59.776 58.000 0.000 0.000 1.248 111 F CB -0.253 38.746 39.000 -0.002 0.000 0.999 111 F HN 0.135 nan 8.300 nan 0.000 0.475 112 L N -0.073 121.233 121.223 0.138 0.000 2.083 112 L HA -0.229 4.118 4.340 0.011 0.000 0.209 112 L C 2.452 179.298 176.870 -0.039 0.000 1.083 112 L CA 1.512 56.374 54.840 0.037 0.000 0.752 112 L CB -0.834 41.269 42.059 0.073 0.000 0.899 112 L HN 0.207 nan 8.230 nan 0.000 0.433 113 Q N 0.419 120.207 119.800 -0.021 0.000 2.226 113 Q HA -0.171 4.176 4.340 0.011 0.000 0.204 113 Q C 2.106 178.073 176.000 -0.056 0.000 0.975 113 Q CA 1.453 57.240 55.803 -0.026 0.000 0.866 113 Q CB -0.015 28.719 28.738 -0.007 0.000 0.915 113 Q HN 0.298 nan 8.270 nan 0.000 0.440 114 R N -0.269 120.164 120.500 -0.110 0.000 2.307 114 R HA 0.024 4.371 4.340 0.011 0.000 0.199 114 R C -0.125 176.094 176.300 -0.135 0.000 1.000 114 R CA 0.212 56.232 56.100 -0.132 0.000 1.023 114 R CB 0.308 30.496 30.300 -0.187 0.000 0.908 114 R HN 0.264 nan 8.270 nan 0.000 0.473 115 Q N 1.135 120.855 119.800 -0.133 0.000 2.271 115 Q HA 0.299 4.646 4.340 0.011 0.000 0.258 115 Q C -2.341 173.646 176.000 -0.021 0.000 0.936 115 Q CA -2.823 52.928 55.803 -0.086 0.000 0.909 115 Q CB 1.128 29.803 28.738 -0.105 0.000 1.253 115 Q HN -0.008 nan 8.270 nan 0.000 0.440 116 P HA -0.002 nan 4.420 nan 0.000 0.268 116 P C -0.411 176.904 177.300 0.024 0.000 1.204 116 P CA 0.034 63.159 63.100 0.043 0.000 0.768 116 P CB 0.779 32.548 31.700 0.114 0.000 0.842 117 Q N 3.157 122.975 119.800 0.030 0.000 2.205 117 Q HA 0.431 4.778 4.340 0.011 0.000 0.249 117 Q C -2.007 174.017 176.000 0.039 0.000 0.948 117 Q CA -1.930 53.899 55.803 0.043 0.000 0.895 117 Q CB 0.136 28.907 28.738 0.055 0.000 1.249 117 Q HN 0.412 nan 8.270 nan 0.000 0.458 118 P HA 0.150 nan 4.420 nan 0.000 0.274 118 P C -0.658 176.689 177.300 0.078 0.000 1.231 118 P CA -0.324 62.848 63.100 0.119 0.000 0.790 118 P CB 0.838 32.608 31.700 0.117 0.000 0.951 119 C N 2.542 121.939 119.300 0.161 0.000 2.417 119 C HA 0.606 5.072 4.460 0.011 0.000 0.324 119 C C -0.262 174.819 174.990 0.152 0.000 1.240 119 C CA -0.280 58.795 59.018 0.094 0.000 1.632 119 C CB 0.080 27.856 27.740 0.061 0.000 2.241 119 C HN 0.779 nan 8.230 nan 0.000 0.499 120 C N 7.660 126.994 119.300 0.056 0.000 2.364 120 C HA 0.588 5.054 4.460 0.011 0.000 0.324 120 C C -0.368 174.628 174.990 0.009 0.000 1.234 120 C CA -0.718 58.340 59.018 0.066 0.000 1.417 120 C CB -0.445 27.308 27.740 0.022 0.000 2.101 120 C HN 0.917 nan 8.230 nan 0.000 0.466 121 L N 6.101 127.341 121.223 0.029 0.000 2.416 121 L HA 0.502 4.849 4.340 0.011 0.000 0.272 121 L C -0.215 176.779 176.870 0.206 0.000 1.161 121 L CA -0.136 54.755 54.840 0.085 0.000 0.845 121 L CB 0.778 42.886 42.059 0.081 0.000 1.119 121 L HN 0.377 nan 8.230 nan 0.000 0.464 122 V N 2.568 122.593 119.914 0.186 0.000 2.407 122 V HA 0.769 4.896 4.120 0.011 0.000 0.291 122 V C -0.043 176.253 176.094 0.336 0.000 1.018 122 V CA -0.453 61.994 62.300 0.246 0.000 0.842 122 V CB 1.413 33.213 31.823 -0.038 0.000 0.996 122 V HN 0.886 nan 8.190 nan 0.000 0.426 123 A N 2.781 125.795 122.820 0.323 0.000 2.455 123 A HA 0.714 5.040 4.320 0.011 0.000 0.300 123 A C -1.115 176.520 177.584 0.084 0.000 1.040 123 A CA -0.688 51.421 52.037 0.120 0.000 0.697 123 A CB 1.092 19.970 19.000 -0.203 0.000 1.265 123 A HN 0.959 nan 8.150 nan 0.000 0.407 124 H N 1.850 120.946 119.070 0.043 0.000 2.819 124 H HA 0.272 4.836 4.556 0.015 0.000 0.303 124 H C 1.056 176.377 175.328 -0.011 0.000 1.058 124 H CA 1.874 57.944 56.048 0.037 0.000 1.471 124 H CB 0.126 29.918 29.762 0.050 0.000 1.480 124 H HN 0.856 nan 8.280 nan 0.000 0.517 125 N N 2.465 120.981 118.700 -0.306 0.000 2.741 125 N HA -0.214 4.532 4.740 0.011 0.000 0.250 125 N C 1.160 176.599 175.510 -0.119 0.000 1.115 125 N CA 0.356 53.305 53.050 -0.168 0.000 0.724 125 N CB -0.869 37.570 38.487 -0.080 0.000 1.090 125 N HN 0.896 nan 8.380 nan 0.000 0.558 126 G N 0.259 108.902 108.800 -0.263 0.000 2.422 126 G HA2 -0.249 3.718 3.960 0.011 0.000 0.218 126 G HA3 -0.249 3.718 3.960 0.011 0.000 0.218 126 G C 1.052 175.717 174.900 -0.391 0.000 1.146 126 G CA 1.363 46.016 45.100 -0.745 0.000 0.769 126 G HN 0.438 nan 8.290 nan 0.000 0.547 127 D N 0.088 120.493 120.400 0.009 0.000 2.178 127 D HA -0.019 4.628 4.640 0.011 0.000 0.201 127 D C 2.606 178.969 176.300 0.105 0.000 0.980 127 D CA 0.712 54.823 54.000 0.186 0.000 0.842 127 D CB -0.048 40.853 40.800 0.167 0.000 0.948 127 D HN 0.283 nan 8.370 nan 0.000 0.472 128 R N -2.076 118.463 120.500 0.065 0.000 2.254 128 R HA 0.110 4.457 4.340 0.011 0.000 0.193 128 R C 1.162 177.537 176.300 0.124 0.000 0.929 128 R CA 0.180 56.330 56.100 0.083 0.000 1.038 128 R CB 0.524 30.872 30.300 0.080 0.000 1.009 128 R HN 0.197 nan 8.270 nan 0.000 0.512 129 Y N -0.018 120.265 120.300 -0.029 0.000 3.127 129 Y HA 0.113 4.668 4.550 0.008 0.000 0.196 129 Y C 1.365 177.254 175.900 -0.017 0.000 0.920 129 Y CA 0.338 58.431 58.100 -0.012 0.000 1.664 129 Y CB 0.312 38.768 38.460 -0.006 0.000 1.399 129 Y HN -0.187 nan 8.280 nan 0.000 0.435 130 D N 0.528 121.001 120.400 0.122 0.000 2.104 130 D HA -0.193 4.454 4.640 0.011 0.000 0.194 130 D C 2.120 178.485 176.300 0.108 0.000 0.994 130 D CA 2.002 56.032 54.000 0.050 0.000 0.830 130 D CB -0.572 40.195 40.800 -0.056 0.000 0.959 130 D HN 0.390 nan 8.370 nan 0.000 0.452 131 F N 0.463 120.529 119.950 0.194 0.000 2.084 131 F HA -0.058 4.474 4.527 0.009 0.000 0.296 131 F C -0.355 175.483 175.800 0.064 0.000 1.111 131 F CA 0.277 58.438 58.000 0.269 0.000 1.224 131 F CB -1.503 37.631 39.000 0.224 0.000 0.991 131 F HN 0.046 nan 8.300 nan 0.000 0.471 132 P HA -0.179 nan 4.420 nan 0.000 0.216 132 P C 1.899 179.136 177.300 -0.106 0.000 1.150 132 P CA 1.295 64.370 63.100 -0.042 0.000 0.837 132 P CB 0.004 31.673 31.700 -0.051 0.000 0.786 133 L N -1.224 119.921 121.223 -0.130 0.000 2.027 133 L HA -0.144 4.203 4.340 0.011 0.000 0.206 133 L C 2.187 178.972 176.870 -0.143 0.000 1.074 133 L CA 1.357 56.073 54.840 -0.207 0.000 0.745 133 L CB -0.812 41.066 42.059 -0.301 0.000 0.898 133 L HN -0.031 nan 8.230 nan 0.000 0.433 134 L N 0.010 121.251 121.223 0.030 0.000 2.079 134 L HA -0.265 4.082 4.340 0.011 0.000 0.210 134 L C 2.461 179.398 176.870 0.112 0.000 1.081 134 L CA 1.723 56.623 54.840 0.101 0.000 0.752 134 L CB -0.606 41.631 42.059 0.298 0.000 0.896 134 L HN 0.305 nan 8.230 nan 0.000 0.433 135 Q N -1.299 118.608 119.800 0.178 0.000 2.084 135 Q HA -0.168 4.179 4.340 0.011 0.000 0.202 135 Q C 2.085 178.019 176.000 -0.110 0.000 0.978 135 Q CA 2.461 58.300 55.803 0.059 0.000 0.844 135 Q CB -0.343 28.313 28.738 -0.136 0.000 0.898 135 Q HN 0.493 nan 8.270 nan 0.000 0.426 136 T N 0.887 115.300 114.554 -0.235 0.000 2.708 136 T HA -0.118 4.239 4.350 0.011 0.000 0.266 136 T C 1.379 175.862 174.700 -0.363 0.000 1.037 136 T CA 1.362 63.231 62.100 -0.385 0.000 1.146 136 T CB -0.168 68.270 68.868 -0.716 0.000 0.865 136 T HN 0.329 nan 8.240 nan 0.000 0.435 137 E N 0.983 120.925 120.200 -0.429 0.000 2.110 137 E HA -0.016 4.340 4.350 0.011 0.000 0.193 137 E C 2.288 178.607 176.600 -0.468 0.000 0.988 137 E CA 0.774 56.790 56.400 -0.639 0.000 0.804 137 E CB -0.317 28.603 29.700 -1.300 0.000 0.745 137 E HN 0.469 nan 8.360 nan 0.000 0.458 138 L N 0.370 121.443 121.223 -0.251 0.000 2.156 138 L HA -0.063 4.284 4.340 0.011 0.000 0.208 138 L C 2.460 179.324 176.870 -0.009 0.000 1.095 138 L CA 0.778 55.615 54.840 -0.005 0.000 0.770 138 L CB -0.377 41.743 42.059 0.102 0.000 0.914 138 L HN 0.033 nan 8.230 nan 0.000 0.439 139 A N -0.041 122.740 122.820 -0.065 0.000 2.067 139 A HA -0.145 4.182 4.320 0.011 0.000 0.219 139 A C 2.331 179.888 177.584 -0.045 0.000 1.158 139 A CA 1.010 53.014 52.037 -0.055 0.000 0.661 139 A CB -0.389 18.557 19.000 -0.090 0.000 0.801 139 A HN 0.313 nan 8.150 nan 0.000 0.452 140 R N -0.733 119.731 120.500 -0.059 0.000 2.189 140 R HA 0.101 4.447 4.340 0.011 0.000 0.218 140 R C -0.119 176.190 176.300 0.014 0.000 1.074 140 R CA 0.231 56.315 56.100 -0.026 0.000 0.991 140 R CB -0.308 29.971 30.300 -0.035 0.000 0.883 140 R HN 0.432 nan 8.270 nan 0.000 0.457 141 L N 0.569 121.812 121.223 0.033 0.000 2.375 141 L HA 0.102 4.449 4.340 0.011 0.000 0.271 141 L C 1.660 178.554 176.870 0.039 0.000 1.107 141 L CA -0.334 54.541 54.840 0.058 0.000 0.806 141 L CB 1.628 43.748 42.059 0.101 0.000 1.146 141 L HN 0.081 nan 8.230 nan 0.000 0.447 142 S N -0.468 115.254 115.700 0.037 0.000 2.406 142 S HA -0.072 4.405 4.470 0.011 0.000 0.228 142 S C 0.934 175.550 174.600 0.026 0.000 1.020 142 S CA 0.509 58.725 58.200 0.026 0.000 0.965 142 S CB -0.612 62.602 63.200 0.024 0.000 0.798 142 S HN 0.797 nan 8.310 nan 0.000 0.488 143 T N 1.305 115.878 114.554 0.032 0.000 2.897 143 T HA 0.549 4.906 4.350 0.011 0.000 0.294 143 T C -2.856 171.864 174.700 0.033 0.000 1.004 143 T CA -1.969 60.149 62.100 0.030 0.000 1.106 143 T CB 0.368 69.254 68.868 0.030 0.000 0.949 143 T HN 0.001 nan 8.240 nan 0.000 0.520 144 P HA 0.101 nan 4.420 nan 0.000 0.264 144 P C 0.049 177.371 177.300 0.036 0.000 1.179 144 P CA -0.099 63.016 63.100 0.025 0.000 0.763 144 P CB 0.294 32.004 31.700 0.017 0.000 0.806 145 S N 3.841 119.567 115.700 0.044 0.000 2.525 145 S HA 0.084 4.561 4.470 0.011 0.000 0.285 145 S C -1.067 173.558 174.600 0.042 0.000 1.283 145 S CA -0.966 57.271 58.200 0.061 0.000 1.072 145 S CB -0.220 63.034 63.200 0.090 0.000 0.867 145 S HN 0.313 nan 8.310 nan 0.000 0.492 146 P HA 0.030 nan 4.420 nan 0.000 0.237 146 P C 0.808 178.100 177.300 -0.015 0.000 1.178 146 P CA 0.626 63.735 63.100 0.015 0.000 0.766 146 P CB 0.081 31.794 31.700 0.021 0.000 0.876 147 L N -0.672 120.531 121.223 -0.033 0.000 2.607 147 L HA 0.177 4.524 4.340 0.011 0.000 0.228 147 L C 0.709 177.570 176.870 -0.015 0.000 1.123 147 L CA -0.186 54.585 54.840 -0.116 0.000 0.890 147 L CB -0.401 41.407 42.059 -0.418 0.000 1.103 147 L HN -0.131 nan 8.230 nan 0.000 0.468 148 D N 0.532 120.944 120.400 0.021 0.000 2.358 148 D HA 0.313 4.960 4.640 0.011 0.000 0.258 148 D C 1.097 177.365 176.300 -0.054 0.000 1.223 148 D CA 1.285 55.285 54.000 -0.001 0.000 0.886 148 D CB 0.809 41.611 40.800 0.003 0.000 1.120 148 D HN 0.271 nan 8.370 nan 0.000 0.482 149 G N 2.521 111.248 108.800 -0.121 0.000 2.218 149 G HA2 -0.205 3.762 3.960 0.011 0.000 0.216 149 G HA3 -0.205 3.762 3.960 0.011 0.000 0.216 149 G C 0.485 175.263 174.900 -0.204 0.000 0.994 149 G CA 0.205 45.210 45.100 -0.159 0.000 0.637 149 G HN 0.893 nan 8.290 nan 0.000 0.505 150 T N -0.608 113.845 114.554 -0.168 0.000 2.928 150 T HA 0.752 5.109 4.350 0.011 0.000 0.284 150 T C 0.146 174.724 174.700 -0.204 0.000 1.008 150 T CA -0.667 61.368 62.100 -0.107 0.000 1.057 150 T CB 1.740 70.563 68.868 -0.075 0.000 1.018 150 T HN 0.254 nan 8.240 nan 0.000 0.493 151 F N 0.799 120.734 119.950 -0.026 0.000 2.410 151 F HA 0.707 5.240 4.527 0.010 0.000 0.324 151 F C 0.965 176.716 175.800 -0.082 0.000 1.093 151 F CA -0.712 57.270 58.000 -0.031 0.000 1.028 151 F CB 1.293 40.279 39.000 -0.024 0.000 1.309 151 F HN 1.112 nan 8.300 nan 0.000 0.499 152 C N -0.044 119.307 119.300 0.086 0.000 3.170 152 C HA 0.928 5.395 4.460 0.011 0.000 0.319 152 C C -1.274 173.730 174.990 0.023 0.000 1.260 152 C CA -1.054 57.867 59.018 -0.161 0.000 1.374 152 C CB 1.034 28.296 27.740 -0.796 0.000 1.739 152 C HN 0.783 nan 8.230 nan 0.000 0.479 153 V N 1.375 121.426 119.914 0.228 0.000 2.969 153 V HA 0.524 4.651 4.120 0.011 0.000 0.304 153 V C -1.643 174.813 176.094 0.602 0.000 1.192 153 V CA 0.127 62.672 62.300 0.410 0.000 0.962 153 V CB 1.960 34.001 31.823 0.364 0.000 1.045 153 V HN 1.096 nan 8.190 nan 0.000 0.428 154 D N 2.541 123.248 120.400 0.511 0.000 2.249 154 D HA 0.279 4.926 4.640 0.011 0.000 0.246 154 D C 1.151 177.585 176.300 0.223 0.000 1.114 154 D CA 0.462 54.653 54.000 0.318 0.000 0.854 154 D CB 2.133 43.057 40.800 0.207 0.000 1.132 154 D HN 0.646 nan 8.370 nan 0.000 0.461 155 S N 3.390 119.188 115.700 0.163 0.000 2.481 155 S HA -0.079 4.398 4.470 0.011 0.000 0.231 155 S C 2.106 176.711 174.600 0.009 0.000 0.996 155 S CA 0.159 58.441 58.200 0.136 0.000 0.942 155 S CB -0.179 63.190 63.200 0.281 0.000 0.768 155 S HN 0.612 nan 8.310 nan 0.000 0.520 156 I N 2.237 122.738 120.570 -0.115 0.000 2.142 156 I HA -0.159 4.018 4.170 0.011 0.000 0.240 156 I C 3.091 179.065 176.117 -0.238 0.000 1.078 156 I CA 1.273 62.457 61.300 -0.194 0.000 1.343 156 I CB -0.778 37.034 38.000 -0.313 0.000 1.046 156 I HN 0.415 nan 8.210 nan 0.000 0.405 157 A N 0.794 123.504 122.820 -0.183 0.000 1.940 157 A HA -0.172 4.154 4.320 0.011 0.000 0.219 157 A C 2.521 179.713 177.584 -0.653 0.000 1.176 157 A CA 1.915 53.834 52.037 -0.198 0.000 0.631 157 A CB -0.744 18.337 19.000 0.136 0.000 0.814 157 A HN 0.464 nan 8.150 nan 0.000 0.446 158 A N -0.428 121.831 122.820 -0.934 0.000 1.855 158 A HA -0.010 4.317 4.320 0.011 0.000 0.215 158 A C 2.012 179.162 177.584 -0.723 0.000 1.191 158 A CA 1.533 52.688 52.037 -1.472 0.000 0.613 158 A CB -0.523 18.052 19.000 -0.709 0.000 0.829 158 A HN 0.378 nan 8.150 nan 0.000 0.442 159 L N -0.346 120.706 121.223 -0.285 0.000 2.201 159 L HA -0.089 4.258 4.340 0.011 0.000 0.212 159 L C 2.231 179.096 176.870 -0.008 0.000 1.105 159 L CA 1.659 56.484 54.840 -0.026 0.000 0.775 159 L CB -1.046 41.101 42.059 0.147 0.000 0.913 159 L HN 0.473 nan 8.230 nan 0.000 0.440 160 K N -0.467 119.819 120.400 -0.189 0.000 2.148 160 K HA -0.079 4.248 4.320 0.011 0.000 0.204 160 K C 2.096 178.614 176.600 -0.136 0.000 1.050 160 K CA 1.193 57.355 56.287 -0.209 0.000 0.942 160 K CB 0.099 32.358 32.500 -0.402 0.000 0.724 160 K HN 0.250 nan 8.250 nan 0.000 0.446 161 A N 0.969 123.632 122.820 -0.261 0.000 1.898 161 A HA -0.020 4.307 4.320 0.011 0.000 0.214 161 A C 2.019 179.539 177.584 -0.107 0.000 1.183 161 A CA 0.801 52.720 52.037 -0.196 0.000 0.622 161 A CB -0.339 18.436 19.000 -0.375 0.000 0.824 161 A HN 0.105 nan 8.150 nan 0.000 0.444 162 L N -0.853 120.292 121.223 -0.130 0.000 2.072 162 L HA -0.127 4.220 4.340 0.011 0.000 0.205 162 L C 2.625 179.570 176.870 0.125 0.000 1.079 162 L CA 1.661 56.500 54.840 -0.003 0.000 0.752 162 L CB -0.448 41.629 42.059 0.029 0.000 0.906 162 L HN 0.557 nan 8.230 nan 0.000 0.436 163 E N 0.526 120.842 120.200 0.194 0.000 2.106 163 E HA -0.214 4.142 4.350 0.011 0.000 0.192 163 E C 1.138 177.830 176.600 0.154 0.000 0.984 163 E CA 0.892 57.437 56.400 0.240 0.000 0.806 163 E CB 0.187 30.019 29.700 0.219 0.000 0.750 163 E HN 0.513 nan 8.360 nan 0.000 0.458 164 Q N 0.192 120.056 119.800 0.106 0.000 2.579 164 Q HA 0.360 4.707 4.340 0.011 0.000 0.344 164 Q C -0.701 175.336 176.000 0.063 0.000 0.997 164 Q CA -0.400 55.451 55.803 0.080 0.000 0.991 164 Q CB 1.309 30.087 28.738 0.067 0.000 1.279 164 Q HN 0.148 nan 8.270 nan 0.000 0.420 176 S N 0.435 116.055 115.700 -0.133 0.000 2.528 176 S HA 0.298 4.775 4.470 0.011 0.000 0.277 176 S C 0.015 174.484 174.600 -0.219 0.000 1.297 176 S CA -0.091 58.060 58.200 -0.082 0.000 1.052 176 S CB 0.193 63.359 63.200 -0.056 0.000 0.917 176 S HN 0.229 nan 8.310 nan 0.000 0.492 177 Y N 2.741 123.064 120.300 0.038 0.000 2.720 177 Y HA 0.228 4.787 4.550 0.015 0.000 0.268 177 Y C 1.256 177.276 175.900 0.201 0.000 1.142 177 Y CA -0.444 57.704 58.100 0.081 0.000 1.193 177 Y CB 0.081 38.567 38.460 0.044 0.000 1.176 177 Y HN 0.717 nan 8.280 nan 0.000 0.542 178 S N -0.659 115.172 115.700 0.218 0.000 2.579 178 S HA -0.017 4.460 4.470 0.011 0.000 0.275 178 S C 1.301 175.934 174.600 0.056 0.000 1.345 178 S CA -0.570 57.752 58.200 0.204 0.000 1.031 178 S CB 1.079 64.330 63.200 0.084 0.000 0.892 178 S HN 0.458 nan 8.310 nan 0.000 0.529 179 L N 3.073 124.173 121.223 -0.204 0.000 2.012 179 L HA 0.079 4.426 4.340 0.011 0.000 0.210 179 L C 2.423 179.166 176.870 -0.211 0.000 1.073 179 L CA 2.546 57.072 54.840 -0.524 0.000 0.748 179 L CB -1.379 40.362 42.059 -0.530 0.000 0.891 179 L HN 0.985 nan 8.230 nan 0.000 0.431 180 G N -2.007 106.708 108.800 -0.142 0.000 2.418 180 G HA2 -0.231 3.736 3.960 0.011 0.000 0.217 180 G HA3 -0.231 3.736 3.960 0.011 0.000 0.217 180 G C 1.594 176.487 174.900 -0.012 0.000 1.158 180 G CA 0.828 45.883 45.100 -0.075 0.000 0.771 180 G HN 0.469 nan 8.290 nan 0.000 0.545 181 S N 0.542 116.218 115.700 -0.039 0.000 2.368 181 S HA -0.063 4.414 4.470 0.011 0.000 0.225 181 S C 2.285 176.828 174.600 -0.094 0.000 1.030 181 S CA 1.007 59.169 58.200 -0.064 0.000 0.999 181 S CB -0.227 62.923 63.200 -0.083 0.000 0.844 181 S HN 0.390 nan 8.310 nan 0.000 0.459 182 I N -0.074 120.440 120.570 -0.093 0.000 2.179 182 I HA -0.205 3.972 4.170 0.011 0.000 0.242 182 I C 2.236 178.272 176.117 -0.134 0.000 1.088 182 I CA 1.413 62.631 61.300 -0.137 0.000 1.357 182 I CB -0.410 37.550 38.000 -0.067 0.000 1.051 182 I HN 0.264 nan 8.210 nan 0.000 0.409 183 Y N 1.845 122.061 120.300 -0.141 0.000 2.128 183 Y HA -0.358 4.198 4.550 0.010 0.000 0.284 183 Y C 2.999 178.883 175.900 -0.027 0.000 1.154 183 Y CA 2.431 60.503 58.100 -0.048 0.000 1.149 183 Y CB -0.462 37.999 38.460 0.001 0.000 0.976 183 Y HN 0.312 nan 8.280 nan 0.000 0.505 184 T N -1.648 112.960 114.554 0.091 0.000 2.904 184 T HA -0.125 4.231 4.350 0.011 0.000 0.267 184 T C 2.007 176.683 174.700 -0.040 0.000 1.059 184 T CA 1.216 63.340 62.100 0.039 0.000 1.137 184 T CB -0.373 68.516 68.868 0.036 0.000 0.879 184 T HN 0.328 nan 8.240 nan 0.000 0.467 185 R N 0.412 120.838 120.500 -0.122 0.000 2.096 185 R HA 0.120 4.467 4.340 0.011 0.000 0.235 185 R C 2.533 178.743 176.300 -0.150 0.000 1.127 185 R CA 1.360 57.376 56.100 -0.140 0.000 0.968 185 R CB -0.487 29.686 30.300 -0.212 0.000 0.861 185 R HN 0.441 nan 8.270 nan 0.000 0.440 186 L N -1.439 119.509 121.223 -0.458 0.000 2.095 186 L HA -0.101 4.246 4.340 0.011 0.000 0.204 186 L C 1.325 177.728 176.870 -0.779 0.000 1.080 186 L CA 1.291 55.600 54.840 -0.885 0.000 0.759 186 L CB -0.122 40.999 42.059 -1.563 0.000 0.914 186 L HN 0.222 nan 8.230 nan 0.000 0.439 187 Y N -3.696 116.455 120.300 -0.249 0.000 2.481 187 Y HA 0.049 4.606 4.550 0.012 0.000 0.247 187 Y C -0.047 175.850 175.900 -0.006 0.000 1.151 187 Y CA -0.881 57.062 58.100 -0.261 0.000 1.238 187 Y CB 0.530 38.673 38.460 -0.527 0.000 1.179 187 Y HN 0.032 nan 8.280 nan 0.000 0.524 188 W N 1.650 122.888 121.300 -0.102 0.000 5.271 188 W HA -0.241 4.426 4.660 0.011 0.000 0.364 188 W C -0.417 176.096 176.519 -0.009 0.000 1.342 188 W CA -0.024 57.290 57.345 -0.051 0.000 0.899 188 W CB -2.385 27.055 29.460 -0.034 0.000 2.450 188 W HN 0.223 nan 8.180 nan 0.000 1.508 189 Q N -0.672 119.246 119.800 0.196 0.000 2.397 189 Q HA 0.756 5.103 4.340 0.011 0.000 0.275 189 Q C 0.036 176.198 176.000 0.270 0.000 1.090 189 Q CA -0.546 55.374 55.803 0.194 0.000 0.809 189 Q CB 2.457 31.309 28.738 0.190 0.000 1.362 189 Q HN 0.038 nan 8.270 nan 0.000 0.431 190 A N 2.792 125.735 122.820 0.204 0.000 2.388 190 A HA 0.509 4.836 4.320 0.011 0.000 0.257 190 A C -2.151 175.522 177.584 0.149 0.000 1.095 190 A CA -0.981 51.152 52.037 0.160 0.000 0.791 190 A CB -0.252 18.784 19.000 0.061 0.000 1.029 190 A HN 0.374 nan 8.150 nan 0.000 0.489 191 P HA 0.225 nan 4.420 nan 0.000 0.272 191 P C -0.053 177.093 177.300 -0.257 0.000 1.223 191 P CA 0.092 62.902 63.100 -0.484 0.000 0.784 191 P CB 0.728 32.081 31.700 -0.579 0.000 0.923 192 T N -2.176 112.219 114.554 -0.266 0.000 2.902 192 T HA 0.290 4.647 4.350 0.011 0.000 0.283 192 T C -0.094 174.511 174.700 -0.157 0.000 1.009 192 T CA -0.572 61.438 62.100 -0.152 0.000 1.051 192 T CB 0.099 68.908 68.868 -0.099 0.000 0.999 192 T HN 0.453 nan 8.240 nan 0.000 0.474 193 D N 0.922 121.259 120.400 -0.106 0.000 2.699 193 D HA -0.134 4.513 4.640 0.011 0.000 0.239 193 D C -0.263 175.966 176.300 -0.119 0.000 1.136 193 D CA 0.677 54.625 54.000 -0.087 0.000 0.668 193 D CB -1.757 39.000 40.800 -0.072 0.000 1.060 193 D HN 0.644 nan 8.370 nan 0.000 0.429 194 S N -0.002 115.607 115.700 -0.152 0.000 2.560 194 S HA 0.015 4.492 4.470 0.011 0.000 0.284 194 S C 0.992 175.483 174.600 -0.182 0.000 1.327 194 S CA -0.016 58.014 58.200 -0.282 0.000 1.055 194 S CB 0.544 63.545 63.200 -0.330 0.000 0.868 194 S HN 0.364 nan 8.310 nan 0.000 0.506 195 H N -1.193 117.843 119.070 -0.057 0.000 2.899 195 H HA -0.140 4.423 4.556 0.010 0.000 0.282 195 H C 0.396 175.709 175.328 -0.026 0.000 1.198 195 H CA 1.130 57.154 56.048 -0.041 0.000 1.140 195 H CB -2.581 27.157 29.762 -0.039 0.000 1.317 195 H HN 0.759 nan 8.280 nan 0.000 0.375 196 T N -3.819 110.746 114.554 0.018 0.000 2.829 196 T HA 0.781 5.137 4.350 0.011 0.000 0.280 196 T C 1.334 176.036 174.700 0.003 0.000 0.999 196 T CA -0.216 61.893 62.100 0.016 0.000 0.983 196 T CB 2.514 71.380 68.868 -0.002 0.000 0.968 196 T HN 0.228 nan 8.240 nan 0.000 0.446 197 A N 1.758 124.591 122.820 0.023 0.000 1.892 197 A HA -0.122 4.205 4.320 0.011 0.000 0.218 197 A C 2.167 179.759 177.584 0.014 0.000 1.188 197 A CA 2.068 54.123 52.037 0.029 0.000 0.631 197 A CB -1.031 17.993 19.000 0.040 0.000 0.822 197 A HN 1.012 nan 8.150 nan 0.000 0.447 198 E N -0.875 119.326 120.200 0.001 0.000 2.107 198 E HA -0.047 4.310 4.350 0.011 0.000 0.191 198 E C 2.078 178.661 176.600 -0.028 0.000 0.982 198 E CA 0.780 57.177 56.400 -0.006 0.000 0.809 198 E CB -0.386 29.309 29.700 -0.008 0.000 0.756 198 E HN 0.524 nan 8.360 nan 0.000 0.459 199 G N 1.023 109.795 108.800 -0.045 0.000 2.446 199 G HA2 -0.275 3.692 3.960 0.011 0.000 0.217 199 G HA3 -0.275 3.692 3.960 0.011 0.000 0.217 199 G C 1.179 176.009 174.900 -0.116 0.000 1.168 199 G CA 1.111 46.160 45.100 -0.085 0.000 0.771 199 G HN 0.241 nan 8.290 nan 0.000 0.551 200 D N 0.028 120.369 120.400 -0.100 0.000 2.178 200 D HA -0.048 4.599 4.640 0.011 0.000 0.202 200 D C 2.714 178.978 176.300 -0.060 0.000 0.974 200 D CA 0.353 54.286 54.000 -0.111 0.000 0.841 200 D CB -0.315 40.432 40.800 -0.088 0.000 0.953 200 D HN 0.192 nan 8.370 nan 0.000 0.478 201 V N 0.963 120.869 119.914 -0.013 0.000 2.343 201 V HA -0.195 3.932 4.120 0.011 0.000 0.247 201 V C 2.532 178.599 176.094 -0.045 0.000 1.051 201 V CA 1.141 63.460 62.300 0.031 0.000 1.036 201 V CB -0.331 31.537 31.823 0.075 0.000 0.654 201 V HN 0.213 nan 8.190 nan 0.000 0.451 202 L N -0.694 120.486 121.223 -0.071 0.000 2.156 202 L HA -0.126 4.221 4.340 0.011 0.000 0.208 202 L C 2.553 179.350 176.870 -0.122 0.000 1.095 202 L CA 1.612 56.391 54.840 -0.101 0.000 0.770 202 L CB -0.861 41.148 42.059 -0.082 0.000 0.914 202 L HN 0.350 nan 8.230 nan 0.000 0.439 203 T N 0.329 114.791 114.554 -0.153 0.000 2.777 203 T HA -0.171 4.186 4.350 0.011 0.000 0.266 203 T C 1.832 176.505 174.700 -0.046 0.000 1.040 203 T CA 1.214 63.201 62.100 -0.188 0.000 1.141 203 T CB -0.211 68.448 68.868 -0.348 0.000 0.868 203 T HN 0.130 nan 8.240 nan 0.000 0.444 204 L N 1.212 122.398 121.223 -0.063 0.000 2.046 204 L HA 0.051 4.398 4.340 0.011 0.000 0.208 204 L C 2.152 178.958 176.870 -0.107 0.000 1.077 204 L CA 1.479 56.319 54.840 0.000 0.000 0.747 204 L CB -0.846 41.272 42.059 0.099 0.000 0.896 204 L HN 0.234 nan 8.230 nan 0.000 0.432 205 L N -1.204 119.804 121.223 -0.358 0.000 2.012 205 L HA -0.268 4.079 4.340 0.011 0.000 0.210 205 L C 2.460 179.197 176.870 -0.221 0.000 1.073 205 L CA 2.048 56.498 54.840 -0.650 0.000 0.748 205 L CB -0.420 41.300 42.059 -0.565 0.000 0.891 205 L HN 0.382 nan 8.230 nan 0.000 0.431 206 S N 0.139 115.807 115.700 -0.054 0.000 2.370 206 S HA -0.191 4.285 4.470 0.011 0.000 0.226 206 S C 1.815 176.571 174.600 0.260 0.000 1.033 206 S CA 1.615 59.860 58.200 0.075 0.000 1.011 206 S CB -0.324 62.962 63.200 0.144 0.000 0.852 206 S HN 0.385 nan 8.310 nan 0.000 0.457 207 I N 0.764 121.510 120.570 0.292 0.000 2.315 207 I HA -0.184 3.993 4.170 0.011 0.000 0.248 207 I C 2.093 178.391 176.117 0.302 0.000 1.117 207 I CA 0.753 62.231 61.300 0.296 0.000 1.404 207 I CB -0.367 37.752 38.000 0.197 0.000 1.071 207 I HN 0.334 nan 8.210 nan 0.000 0.419 208 C N -0.011 119.426 119.300 0.229 0.000 2.456 208 C HA -0.075 4.392 4.460 0.011 0.000 0.279 208 C C 2.535 177.670 174.990 0.241 0.000 1.427 208 C CA 0.446 59.624 59.018 0.267 0.000 1.778 208 C CB -1.086 26.867 27.740 0.355 0.000 1.842 208 C HN 0.505 nan 8.230 nan 0.000 0.531 209 Q N -1.264 118.657 119.800 0.200 0.000 2.444 209 Q HA -0.107 4.240 4.340 0.011 0.000 0.206 209 Q C 1.736 177.879 176.000 0.239 0.000 0.948 209 Q CA 0.375 56.281 55.803 0.173 0.000 0.946 209 Q CB -0.028 28.770 28.738 0.100 0.000 1.027 209 Q HN 0.850 nan 8.270 nan 0.000 0.513 210 W N 1.925 123.299 121.300 0.123 0.000 2.354 210 W HA -0.141 4.525 4.660 0.010 0.000 0.315 210 W C 0.098 176.646 176.519 0.048 0.000 1.206 210 W CA 1.255 58.660 57.345 0.100 0.000 1.290 210 W CB 0.382 29.866 29.460 0.041 0.000 1.152 210 W HN -0.294 nan 8.180 nan 0.000 0.489 211 K N 0.347 120.652 120.400 -0.158 0.000 2.753 211 K HA 0.145 4.472 4.320 0.011 0.000 0.185 211 K C -2.060 174.494 176.600 -0.077 0.000 1.071 211 K CA -1.294 54.804 56.287 -0.316 0.000 0.999 211 K CB 1.839 33.975 32.500 -0.608 0.000 1.244 211 K HN -0.053 nan 8.250 nan 0.000 0.594 212 P HA -0.118 nan 4.420 nan 0.000 0.220 212 P C 0.906 178.236 177.300 0.050 0.000 1.152 212 P CA 1.053 64.191 63.100 0.063 0.000 0.812 212 P CB 0.540 32.284 31.700 0.073 0.000 0.792 213 Q N 0.320 120.127 119.800 0.012 0.000 2.046 213 Q HA -0.025 4.321 4.340 0.011 0.000 0.200 213 Q C 2.484 178.498 176.000 0.022 0.000 0.975 213 Q CA 2.074 57.884 55.803 0.012 0.000 0.836 213 Q CB -1.144 27.590 28.738 -0.007 0.000 0.896 213 Q HN 0.177 nan 8.270 nan 0.000 0.428 214 A N 0.739 123.560 122.820 0.002 0.000 1.933 214 A HA -0.141 4.186 4.320 0.011 0.000 0.218 214 A C 1.931 179.574 177.584 0.098 0.000 1.175 214 A CA 0.961 53.014 52.037 0.027 0.000 0.628 214 A CB -0.685 18.292 19.000 -0.038 0.000 0.814 214 A HN 0.414 nan 8.150 nan 0.000 0.444 215 L N -0.388 120.891 121.223 0.094 0.000 2.017 215 L HA -0.113 4.234 4.340 0.011 0.000 0.208 215 L C 2.324 179.320 176.870 0.211 0.000 1.073 215 L CA 1.844 56.783 54.840 0.165 0.000 0.745 215 L CB -0.777 41.383 42.059 0.168 0.000 0.894 215 L HN 0.440 nan 8.230 nan 0.000 0.432 216 L N -0.306 120.996 121.223 0.131 0.000 2.083 216 L HA -0.276 4.071 4.340 0.011 0.000 0.209 216 L C 2.765 179.662 176.870 0.044 0.000 1.083 216 L CA 1.475 56.358 54.840 0.072 0.000 0.752 216 L CB -0.341 41.731 42.059 0.023 0.000 0.899 216 L HN 0.456 nan 8.230 nan 0.000 0.433 217 Q N -0.860 118.984 119.800 0.075 0.000 2.046 217 Q HA -0.273 4.074 4.340 0.011 0.000 0.200 217 Q C 2.148 178.227 176.000 0.132 0.000 0.975 217 Q CA 2.015 57.854 55.803 0.060 0.000 0.836 217 Q CB -0.262 28.520 28.738 0.074 0.000 0.896 217 Q HN 0.542 nan 8.270 nan 0.000 0.428 218 W N 0.039 121.382 121.300 0.071 0.000 2.358 218 W HA -0.196 4.468 4.660 0.005 0.000 0.303 218 W C 1.852 178.502 176.519 0.219 0.000 1.208 218 W CA 1.462 58.918 57.345 0.184 0.000 1.274 218 W CB -0.243 29.285 29.460 0.114 0.000 1.138 218 W HN -0.052 nan 8.180 nan 0.000 0.515 219 V N 0.992 121.120 119.914 0.357 0.000 2.287 219 V HA -0.340 3.787 4.120 0.011 0.000 0.248 219 V C 2.018 178.060 176.094 -0.087 0.000 1.053 219 V CA 2.418 64.814 62.300 0.160 0.000 1.027 219 V CB -0.997 30.929 31.823 0.171 0.000 0.646 219 V HN 0.072 nan 8.190 nan 0.000 0.447 220 D N -0.141 120.164 120.400 -0.159 0.000 2.158 220 D HA -0.184 4.463 4.640 0.011 0.000 0.197 220 D C 2.197 178.430 176.300 -0.111 0.000 0.995 220 D CA 1.458 55.262 54.000 -0.326 0.000 0.846 220 D CB -0.111 40.354 40.800 -0.558 0.000 0.941 220 D HN 0.600 nan 8.370 nan 0.000 0.456 221 E N -1.344 118.719 120.200 -0.227 0.000 2.318 221 E HA -0.020 4.337 4.350 0.011 0.000 0.193 221 E C 1.011 177.174 176.600 -0.728 0.000 0.998 221 E CA 0.452 56.594 56.400 -0.430 0.000 0.859 221 E CB 0.219 29.600 29.700 -0.532 0.000 0.812 221 E HN 0.444 nan 8.360 nan 0.000 0.492 222 H N -0.856 117.916 119.070 -0.497 0.000 3.170 222 H HA 0.356 4.918 4.556 0.011 0.000 0.264 222 H C 0.004 175.145 175.328 -0.312 0.000 1.113 222 H CA 0.062 55.768 56.048 -0.570 0.000 1.194 222 H CB 0.824 29.816 29.762 -1.283 0.000 1.553 222 H HN 0.002 nan 8.280 nan 0.000 0.538 223 A N 2.422 125.166 122.820 -0.125 0.000 2.540 223 A HA 0.259 4.586 4.320 0.011 0.000 0.239 223 A C 0.619 178.273 177.584 0.116 0.000 1.061 223 A CA -0.089 51.954 52.037 0.010 0.000 0.758 223 A CB -0.067 18.904 19.000 -0.048 0.000 0.991 223 A HN 0.576 nan 8.150 nan 0.000 0.502 224 R N 2.025 122.635 120.500 0.184 0.000 2.803 224 R HA 0.659 5.006 4.340 0.011 0.000 0.276 224 R C -3.264 173.133 176.300 0.163 0.000 0.978 224 R CA -2.159 54.052 56.100 0.184 0.000 0.939 224 R CB 1.094 31.432 30.300 0.063 0.000 1.179 224 R HN 0.315 nan 8.270 nan 0.000 0.472 225 P HA -0.021 nan 4.420 nan 0.000 0.264 225 P C -0.212 176.999 177.300 -0.147 0.000 1.193 225 P CA -0.095 62.836 63.100 -0.281 0.000 0.763 225 P CB 0.137 31.664 31.700 -0.289 0.000 0.810 226 F N 3.671 123.453 119.950 -0.279 0.000 2.250 226 F HA -0.230 4.305 4.527 0.014 0.000 0.301 226 F C 2.060 177.762 175.800 -0.164 0.000 1.077 226 F CA 2.123 59.980 58.000 -0.238 0.000 1.348 226 F CB -0.340 38.519 39.000 -0.234 0.000 1.040 226 F HN 0.284 nan 8.300 nan 0.000 0.509 227 S N -1.399 114.249 115.700 -0.087 0.000 2.500 227 S HA -0.186 4.291 4.470 0.011 0.000 0.239 227 S C 1.819 176.315 174.600 -0.173 0.000 0.989 227 S CA 1.184 59.313 58.200 -0.119 0.000 0.951 227 S CB -1.439 61.715 63.200 -0.077 0.000 0.759 227 S HN 0.576 nan 8.310 nan 0.000 0.523 228 T N -0.924 113.517 114.554 -0.189 0.000 3.100 228 T HA 0.270 4.627 4.350 0.011 0.000 0.253 228 T C 0.442 175.026 174.700 -0.193 0.000 1.118 228 T CA -0.224 61.783 62.100 -0.154 0.000 1.058 228 T CB -0.456 68.350 68.868 -0.103 0.000 0.953 228 T HN 0.166 nan 8.240 nan 0.000 0.515 229 V N 2.804 122.518 119.914 -0.332 0.000 2.470 229 V HA 0.208 4.335 4.120 0.011 0.000 0.276 229 V C 0.492 176.416 176.094 -0.283 0.000 1.040 229 V CA -0.661 61.428 62.300 -0.352 0.000 1.008 229 V CB 0.291 31.727 31.823 -0.645 0.000 0.990 229 V HN 0.423 nan 8.190 nan 0.000 0.477 230 K N 6.378 126.677 120.400 -0.168 0.000 2.326 230 K HA 0.271 4.598 4.320 0.011 0.000 0.275 230 K C -2.399 174.118 176.600 -0.139 0.000 1.018 230 K CA -1.313 54.897 56.287 -0.130 0.000 0.962 230 K CB 0.391 32.844 32.500 -0.078 0.000 0.953 230 K HN 0.411 nan 8.250 nan 0.000 0.475 231 P HA -0.019 nan 4.420 nan 0.000 0.271 231 P C 0.450 177.667 177.300 -0.140 0.000 1.218 231 P CA -0.109 62.891 63.100 -0.167 0.000 0.780 231 P CB 0.596 32.186 31.700 -0.184 0.000 0.901 232 M N 3.050 122.547 119.600 -0.172 0.000 2.080 232 M HA -0.121 4.366 4.480 0.011 0.000 0.260 232 M C -0.183 176.141 176.300 0.039 0.000 1.068 232 M CA 1.983 57.239 55.300 -0.074 0.000 1.109 232 M CB -0.062 32.492 32.600 -0.076 0.000 1.342 232 M HN 0.433 nan 8.290 nan 0.000 0.405 233 Y N -2.638 117.621 120.300 -0.067 0.000 2.597 233 Y HA 0.738 5.294 4.550 0.009 0.000 0.340 233 Y C -0.298 175.572 175.900 -0.049 0.000 1.097 233 Y CA -1.279 56.790 58.100 -0.052 0.000 1.037 233 Y CB 0.269 38.700 38.460 -0.048 0.000 1.305 233 Y HN -0.031 nan 8.280 nan 0.000 0.463 234 G N 0.000 108.876 108.800 0.126 0.000 5.446 234 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 234 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 234 G CA 0.000 45.124 45.100 0.040 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925