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 2q0x_1_A DATA FIRST_RESID 8 DATA SEQUENCE SRPEPVQGHL FTYYKDPYCK IPVFMMNMDA RRCVLWVGGQ TESLLSFDYF DATA SEQUENCE TNLAEELQGD WAFVQVEVPS GKIGSGPQDH AHDAEDVDDL IGILLRDHCM DATA SEQUENCE NEVALFATST GTQLVFELLE NSAHKSSITR VILHGVVCDP ENPLFTPEGC DATA SEQUENCE AARKEHVEKL MAEGRGEDSL AMLKHYDIPI TPARLAGGGF PTLQEAVWNP DATA SEQUENCE CIRKEFDVLR RSVGVIKVPL LLMLAHNVQY KPSDEEVGTV LEGVRDHTGC DATA SEQUENCE NRVTVSYFND TCDELRRVLK AAESEHVAAI LQFLADEDEF RTET 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.589 174.600 -0.019 0.000 1.055 8 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 8 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 9 R N 0.639 121.127 120.500 -0.020 0.000 2.764 9 R HA 0.886 5.226 4.340 -0.000 0.000 0.270 9 R C -3.221 173.067 176.300 -0.020 0.000 1.014 9 R CA -1.814 54.270 56.100 -0.026 0.000 0.904 9 R CB -0.528 29.748 30.300 -0.040 0.000 1.236 9 R HN 0.386 nan 8.270 nan 0.000 0.466 10 P HA 0.101 nan 4.420 nan 0.000 0.271 10 P C -0.751 176.544 177.300 -0.010 0.000 1.216 10 P CA -0.261 62.833 63.100 -0.010 0.000 0.776 10 P CB 0.519 32.212 31.700 -0.011 0.000 0.881 11 E N 2.659 122.860 120.200 0.001 0.000 2.422 11 E HA 0.085 4.435 4.350 -0.000 0.000 0.260 11 E C -1.910 174.695 176.600 0.007 0.000 1.108 11 E CA -1.178 55.225 56.400 0.004 0.000 0.943 11 E CB -0.669 29.038 29.700 0.013 0.000 0.961 11 E HN 0.356 nan 8.360 nan 0.000 0.443 12 P HA -0.028 nan 4.420 nan 0.000 0.266 12 P C -0.621 176.703 177.300 0.040 0.000 1.195 12 P CA 0.015 63.118 63.100 0.006 0.000 0.768 12 P CB 0.414 32.115 31.700 0.001 0.000 0.838 13 V N 0.563 120.517 119.914 0.068 0.000 2.547 13 V HA 0.453 4.573 4.120 -0.000 0.000 0.299 13 V C -0.125 176.104 176.094 0.226 0.000 1.040 13 V CA -0.980 61.406 62.300 0.142 0.000 0.913 13 V CB 1.521 33.461 31.823 0.195 0.000 0.992 13 V HN 0.470 nan 8.190 nan 0.000 0.449 14 Q N 1.586 121.506 119.800 0.200 0.000 2.299 14 Q HA 0.672 5.012 4.340 -0.000 0.000 0.246 14 Q C 0.076 176.215 176.000 0.231 0.000 0.935 14 Q CA 0.440 56.360 55.803 0.195 0.000 0.887 14 Q CB 1.460 30.260 28.738 0.102 0.000 1.223 14 Q HN 1.313 nan 8.270 nan 0.000 0.439 15 G N 1.504 110.400 108.800 0.160 0.000 2.428 15 G HA2 0.252 4.212 3.960 -0.000 0.000 0.304 15 G HA3 0.252 4.212 3.960 -0.000 0.000 0.304 15 G C -2.048 172.749 174.900 -0.173 0.000 1.303 15 G CA -0.763 44.214 45.100 -0.204 0.000 0.825 15 G HN 0.667 nan 8.290 nan 0.000 0.484 16 H N -1.106 117.786 119.070 -0.297 0.000 2.489 16 H HA 0.702 5.258 4.556 -0.000 0.000 0.343 16 H C -0.687 174.684 175.328 0.071 0.000 1.086 16 H CA -0.405 55.627 56.048 -0.025 0.000 1.198 16 H CB 2.067 31.829 29.762 0.001 0.000 1.490 16 H HN 0.448 nan 8.280 nan 0.000 0.504 17 L N 5.123 126.536 121.223 0.316 0.000 2.329 17 L HA 0.544 4.884 4.340 -0.000 0.000 0.279 17 L C -1.423 175.670 176.870 0.371 0.000 1.014 17 L CA -0.557 54.484 54.840 0.335 0.000 0.814 17 L CB 0.290 42.525 42.059 0.293 0.000 1.257 17 L HN 0.606 nan 8.230 nan 0.000 0.424 18 F N 0.905 120.943 119.950 0.146 0.000 2.692 18 F HA 0.923 5.450 4.527 -0.000 0.000 0.320 18 F C -0.765 175.110 175.800 0.124 0.000 1.123 18 F CA -0.436 57.642 58.000 0.129 0.000 0.961 18 F CB 1.420 40.505 39.000 0.142 0.000 1.383 18 F HN 0.531 nan 8.300 nan 0.000 0.483 19 T N -0.468 114.180 114.554 0.155 0.000 2.893 19 T HA 0.730 5.080 4.350 -0.000 0.000 0.291 19 T C -1.495 173.359 174.700 0.257 0.000 1.028 19 T CA -0.590 61.502 62.100 -0.013 0.000 0.995 19 T CB 1.683 70.487 68.868 -0.106 0.000 1.051 19 T HN 1.108 nan 8.240 nan 0.000 0.470 20 Y N -0.321 119.994 120.300 0.025 0.000 2.485 20 Y HA 0.732 5.282 4.550 -0.000 0.000 0.345 20 Y C -1.334 174.595 175.900 0.048 0.000 0.998 20 Y CA -2.332 55.855 58.100 0.145 0.000 1.059 20 Y CB 0.852 39.455 38.460 0.238 0.000 1.234 20 Y HN 0.684 nan 8.280 nan 0.000 0.461 21 Y N 3.122 123.483 120.300 0.103 0.000 2.436 21 Y HA 0.180 4.730 4.550 -0.000 0.000 0.336 21 Y C 1.536 177.436 175.900 -0.001 0.000 1.049 21 Y CA 0.072 58.174 58.100 0.004 0.000 1.294 21 Y CB 1.395 39.879 38.460 0.040 0.000 1.179 21 Y HN 0.842 nan 8.280 nan 0.000 0.520 22 K N 1.698 122.119 120.400 0.036 0.000 2.262 22 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 22 K C -0.701 175.973 176.600 0.123 0.000 1.049 22 K CA 1.278 57.597 56.287 0.054 0.000 0.979 22 K CB 0.375 32.851 32.500 -0.040 0.000 0.773 22 K HN 0.883 nan 8.250 nan 0.000 0.474 23 D N -1.945 118.559 120.400 0.174 0.000 2.983 23 D HA 0.008 4.648 4.640 -0.000 0.000 0.269 23 D C -2.752 173.667 176.300 0.199 0.000 1.121 23 D CA -0.991 53.099 54.000 0.149 0.000 0.724 23 D CB 0.699 41.577 40.800 0.130 0.000 1.381 23 D HN -0.185 nan 8.370 nan 0.000 0.442 24 P HA 0.089 nan 4.420 nan 0.000 0.269 24 P C -0.335 176.794 177.300 -0.285 0.000 1.461 24 P CA 0.526 63.576 63.100 -0.084 0.000 0.809 24 P CB -0.377 31.133 31.700 -0.317 0.000 1.503 25 Y N -1.700 118.682 120.300 0.136 0.000 2.524 25 Y HA 0.169 4.719 4.550 -0.000 0.000 0.276 25 Y C 1.229 177.137 175.900 0.012 0.000 1.155 25 Y CA -0.426 57.713 58.100 0.065 0.000 1.165 25 Y CB -0.047 38.435 38.460 0.037 0.000 1.306 25 Y HN 0.053 nan 8.280 nan 0.000 0.522 26 C N 2.998 122.380 119.300 0.137 0.000 2.298 26 C HA 0.684 5.144 4.460 -0.000 0.000 0.323 26 C C -0.568 174.348 174.990 -0.123 0.000 1.284 26 C CA -0.589 58.432 59.018 0.005 0.000 1.577 26 C CB -0.684 27.060 27.740 0.007 0.000 2.249 26 C HN 0.286 nan 8.230 nan 0.000 0.497 27 K N 5.193 125.457 120.400 -0.227 0.000 2.156 27 K HA 0.673 4.993 4.320 -0.000 0.000 0.254 27 K C -0.982 175.422 176.600 -0.327 0.000 0.950 27 K CA -0.481 55.577 56.287 -0.382 0.000 0.849 27 K CB 1.937 34.163 32.500 -0.457 0.000 1.100 27 K HN 0.673 nan 8.250 nan 0.000 0.434 28 I N 3.748 124.035 120.570 -0.472 0.000 2.355 28 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 28 I C -2.339 173.578 176.117 -0.334 0.000 0.999 28 I CA -2.554 58.477 61.300 -0.448 0.000 1.163 28 I CB 1.483 39.034 38.000 -0.749 0.000 1.316 28 I HN 0.240 nan 8.210 nan 0.000 0.454 29 P HA 0.208 nan 4.420 nan 0.000 0.275 29 P C -0.917 176.292 177.300 -0.151 0.000 1.227 29 P CA -0.217 62.787 63.100 -0.160 0.000 0.781 29 P CB 1.042 32.694 31.700 -0.080 0.000 0.906 30 V N 4.060 123.806 119.914 -0.280 0.000 2.577 30 V HA 0.398 4.518 4.120 -0.000 0.000 0.303 30 V C -0.810 175.236 176.094 -0.080 0.000 1.042 30 V CA -0.470 61.665 62.300 -0.276 0.000 0.872 30 V CB 1.565 32.966 31.823 -0.703 0.000 0.998 30 V HN 0.429 nan 8.190 nan 0.000 0.423 31 F N 6.011 125.921 119.950 -0.067 0.000 2.402 31 F HA 0.725 5.252 4.527 -0.000 0.000 0.355 31 F C -0.040 175.794 175.800 0.057 0.000 1.123 31 F CA -0.575 57.441 58.000 0.028 0.000 1.021 31 F CB 1.210 40.242 39.000 0.053 0.000 1.160 31 F HN 0.395 nan 8.300 nan 0.000 0.451 32 M N 7.501 126.868 119.600 -0.390 0.000 2.336 32 M HA 0.510 4.990 4.480 -0.000 0.000 0.342 32 M C -0.998 175.041 176.300 -0.435 0.000 1.128 32 M CA -0.444 54.682 55.300 -0.290 0.000 1.016 32 M CB 2.175 34.693 32.600 -0.136 0.000 1.665 32 M HN 0.526 nan 8.290 nan 0.000 0.445 33 M N 2.774 122.263 119.600 -0.185 0.000 2.395 33 M HA 0.394 4.874 4.480 -0.000 0.000 0.307 33 M C -0.489 175.835 176.300 0.040 0.000 1.091 33 M CA -0.604 54.658 55.300 -0.064 0.000 0.919 33 M CB 1.840 34.489 32.600 0.081 0.000 1.662 33 M HN 0.714 nan 8.290 nan 0.000 0.440 34 N N 2.142 120.868 118.700 0.044 0.000 2.746 34 N HA -0.131 4.609 4.740 -0.000 0.000 0.250 34 N C -0.142 175.392 175.510 0.039 0.000 1.055 34 N CA 0.445 53.529 53.050 0.056 0.000 0.699 34 N CB -0.599 37.939 38.487 0.086 0.000 0.919 34 N HN 0.743 nan 8.380 nan 0.000 0.548 35 M N -0.199 119.403 119.600 0.003 0.000 2.628 35 M HA -0.019 4.461 4.480 -0.000 0.000 0.232 35 M C 1.476 177.765 176.300 -0.018 0.000 1.128 35 M CA 0.575 55.865 55.300 -0.017 0.000 1.040 35 M CB -0.446 32.116 32.600 -0.064 0.000 1.608 35 M HN 0.238 nan 8.290 nan 0.000 0.507 36 D N 0.814 121.209 120.400 -0.008 0.000 2.221 36 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 36 D C 0.872 177.159 176.300 -0.022 0.000 0.982 36 D CA 0.541 54.533 54.000 -0.013 0.000 0.857 36 D CB -0.318 40.481 40.800 -0.001 0.000 0.934 36 D HN 0.268 nan 8.370 nan 0.000 0.475 37 A N 0.320 123.130 122.820 -0.017 0.000 2.366 37 A HA 0.496 4.816 4.320 -0.000 0.000 0.250 37 A C 1.480 179.023 177.584 -0.068 0.000 1.099 37 A CA 0.543 52.550 52.037 -0.049 0.000 0.794 37 A CB 0.229 19.208 19.000 -0.035 0.000 1.056 37 A HN 0.358 nan 8.150 nan 0.000 0.499 38 R N 0.180 120.607 120.500 -0.122 0.000 2.586 38 R HA 0.426 4.766 4.340 -0.000 0.000 0.336 38 R C 0.380 176.593 176.300 -0.146 0.000 1.060 38 R CA 0.586 56.618 56.100 -0.113 0.000 1.079 38 R CB -0.630 29.602 30.300 -0.114 0.000 1.317 38 R HN 1.013 nan 8.270 nan 0.000 0.568 39 R N -1.769 118.633 120.500 -0.164 0.000 2.712 39 R HA 0.654 4.994 4.340 -0.000 0.000 0.272 39 R C -1.189 175.160 176.300 0.082 0.000 1.032 39 R CA -0.166 55.844 56.100 -0.151 0.000 0.874 39 R CB 0.355 30.335 30.300 -0.533 0.000 1.256 39 R HN 0.412 nan 8.270 nan 0.000 0.468 40 C N -0.694 118.814 119.300 0.346 0.000 2.888 40 C HA 0.770 5.230 4.460 -0.000 0.000 0.308 40 C C -0.140 175.143 174.990 0.488 0.000 1.213 40 C CA -0.935 58.340 59.018 0.430 0.000 1.461 40 C CB 1.410 29.257 27.740 0.179 0.000 1.934 40 C HN 0.602 nan 8.230 nan 0.000 0.474 41 V N 2.953 123.061 119.914 0.323 0.000 2.461 41 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 41 V C 0.007 176.107 176.094 0.010 0.000 1.047 41 V CA 0.071 62.433 62.300 0.104 0.000 0.955 41 V CB 1.017 32.912 31.823 0.119 0.000 0.988 41 V HN 0.799 nan 8.190 nan 0.000 0.471 42 L N 6.624 127.859 121.223 0.021 0.000 2.305 42 L HA 0.586 4.926 4.340 -0.000 0.000 0.284 42 L C -1.083 175.792 176.870 0.008 0.000 1.013 42 L CA -0.371 54.444 54.840 -0.041 0.000 0.819 42 L CB 1.227 43.278 42.059 -0.013 0.000 1.227 42 L HN 0.755 nan 8.230 nan 0.000 0.417 43 W N 6.467 127.594 121.300 -0.289 0.000 2.433 43 W HA 0.669 5.329 4.660 -0.000 0.000 0.315 43 W C -1.600 174.808 176.519 -0.185 0.000 1.087 43 W CA -0.676 56.490 57.345 -0.299 0.000 1.205 43 W CB 1.464 30.628 29.460 -0.494 0.000 1.288 43 W HN 0.480 nan 8.180 nan 0.000 0.504 44 V N 7.312 126.546 119.914 -1.133 0.000 2.789 44 V HA 0.926 5.046 4.120 -0.000 0.000 0.311 44 V C -0.123 175.100 176.094 -1.452 0.000 1.073 44 V CA -0.258 61.340 62.300 -1.170 0.000 0.921 44 V CB 1.613 33.146 31.823 -0.483 0.000 1.009 44 V HN 0.803 nan 8.190 nan 0.000 0.426 45 G N 3.100 111.161 108.800 -1.233 0.000 3.211 45 G HA2 0.696 4.656 3.960 -0.000 0.000 0.262 45 G HA3 0.696 4.656 3.960 -0.000 0.000 0.262 45 G C 0.125 174.912 174.900 -0.187 0.000 1.352 45 G CA -0.298 44.467 45.100 -0.557 0.000 1.004 45 G HN 1.220 nan 8.290 nan 0.000 0.559 46 G N -1.413 107.398 108.800 0.018 0.000 2.667 46 G HA2 0.336 4.296 3.960 -0.000 0.000 0.250 46 G HA3 0.336 4.296 3.960 -0.000 0.000 0.250 46 G C 0.680 175.598 174.900 0.030 0.000 1.212 46 G CA -0.089 45.041 45.100 0.051 0.000 0.874 46 G HN 0.561 nan 8.290 nan 0.000 0.561 47 Q N -1.085 118.737 119.800 0.037 0.000 2.224 47 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 47 Q C 2.444 178.462 176.000 0.030 0.000 0.970 47 Q CA 1.596 57.414 55.803 0.025 0.000 0.865 47 Q CB 0.018 28.773 28.738 0.028 0.000 0.922 47 Q HN 0.706 nan 8.270 nan 0.000 0.445 48 T N -2.804 111.775 114.554 0.042 0.000 3.122 48 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 48 T C 0.128 174.848 174.700 0.034 0.000 1.067 48 T CA -0.263 61.856 62.100 0.031 0.000 0.966 48 T CB 0.222 69.105 68.868 0.025 0.000 1.002 48 T HN 0.022 nan 8.240 nan 0.000 0.542 49 E N 2.409 122.656 120.200 0.078 0.000 2.197 49 E HA 0.442 4.792 4.350 -0.000 0.000 0.281 49 E C -0.034 176.677 176.600 0.184 0.000 0.995 49 E CA -0.553 55.929 56.400 0.137 0.000 0.808 49 E CB 1.385 31.266 29.700 0.302 0.000 1.093 49 E HN 0.521 nan 8.360 nan 0.000 0.394 50 S N 2.953 118.724 115.700 0.119 0.000 2.693 50 S HA 0.382 4.852 4.470 -0.000 0.000 0.276 50 S C 0.364 175.071 174.600 0.179 0.000 1.192 50 S CA -0.920 57.343 58.200 0.104 0.000 0.994 50 S CB 0.585 63.782 63.200 -0.006 0.000 1.012 50 S HN 0.416 nan 8.310 nan 0.000 0.550 51 L N 1.355 122.667 121.223 0.148 0.000 2.573 51 L HA 0.040 4.380 4.340 -0.000 0.000 0.290 51 L C 0.499 177.360 176.870 -0.015 0.000 1.247 51 L CA 0.066 54.982 54.840 0.126 0.000 0.876 51 L CB -0.529 41.548 42.059 0.030 0.000 1.123 51 L HN 0.776 nan 8.230 nan 0.000 0.505 52 L N 2.460 123.676 121.223 -0.012 0.000 3.678 52 L HA -0.302 4.038 4.340 -0.000 0.000 0.425 52 L C 1.735 178.395 176.870 -0.349 0.000 1.240 52 L CA 0.423 55.207 54.840 -0.093 0.000 0.876 52 L CB -1.241 40.774 42.059 -0.074 0.000 1.766 52 L HN 0.897 nan 8.230 nan 0.000 0.917 53 S N -0.525 114.885 115.700 -0.483 0.000 2.387 53 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 53 S C 0.625 174.658 174.600 -0.945 0.000 1.035 53 S CA 1.197 59.052 58.200 -0.575 0.000 1.014 53 S CB -0.017 62.937 63.200 -0.411 0.000 0.836 53 S HN 0.369 nan 8.310 nan 0.000 0.466 54 F N 1.667 120.863 119.950 -1.255 0.000 2.427 54 F HA 0.359 4.886 4.527 -0.000 0.000 0.346 54 F C 0.995 176.251 175.800 -0.906 0.000 1.120 54 F CA -0.984 56.310 58.000 -1.177 0.000 1.033 54 F CB 1.210 39.156 39.000 -1.756 0.000 1.126 54 F HN -0.054 nan 8.300 nan 0.000 0.462 55 D N 1.521 121.714 120.400 -0.345 0.000 2.133 55 D HA -0.273 4.367 4.640 -0.000 0.000 0.195 55 D C 2.021 178.266 176.300 -0.093 0.000 0.997 55 D CA 1.837 55.731 54.000 -0.177 0.000 0.840 55 D CB -0.434 40.309 40.800 -0.094 0.000 0.947 55 D HN 0.713 nan 8.370 nan 0.000 0.452 56 Y N -0.224 120.040 120.300 -0.060 0.000 2.483 56 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 56 Y C 1.790 177.749 175.900 0.098 0.000 1.143 56 Y CA 0.467 58.567 58.100 0.000 0.000 1.289 56 Y CB -0.898 37.547 38.460 -0.025 0.000 0.983 56 Y HN -0.184 nan 8.280 nan 0.000 0.556 57 F N 2.109 121.753 119.950 -0.510 0.000 2.192 57 F HA -0.239 4.288 4.527 -0.000 0.000 0.301 57 F C 2.670 178.279 175.800 -0.319 0.000 1.079 57 F CA 1.360 59.072 58.000 -0.479 0.000 1.303 57 F CB -1.508 37.288 39.000 -0.340 0.000 1.024 57 F HN 0.398 nan 8.300 nan 0.000 0.494 58 T N -2.072 112.512 114.554 0.050 0.000 2.777 58 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 58 T C 1.815 176.524 174.700 0.014 0.000 1.040 58 T CA 1.425 63.549 62.100 0.039 0.000 1.141 58 T CB -0.515 68.382 68.868 0.048 0.000 0.868 58 T HN 0.200 nan 8.240 nan 0.000 0.444 59 N N 1.351 120.076 118.700 0.041 0.000 2.135 59 N HA 0.011 4.751 4.740 -0.000 0.000 0.186 59 N C 1.894 177.412 175.510 0.013 0.000 1.027 59 N CA 0.946 54.023 53.050 0.045 0.000 0.849 59 N CB -0.552 37.984 38.487 0.082 0.000 1.002 59 N HN 0.214 nan 8.380 nan 0.000 0.425 60 L N 1.842 123.072 121.223 0.011 0.000 1.978 60 L HA -0.208 4.132 4.340 -0.000 0.000 0.218 60 L C 2.282 179.019 176.870 -0.221 0.000 1.075 60 L CA 1.961 56.733 54.840 -0.113 0.000 0.767 60 L CB -1.194 40.730 42.059 -0.225 0.000 0.890 60 L HN 0.165 nan 8.230 nan 0.000 0.434 61 A N -1.323 121.280 122.820 -0.362 0.000 1.940 61 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 61 A C 2.310 179.879 177.584 -0.025 0.000 1.176 61 A CA 1.869 53.782 52.037 -0.206 0.000 0.631 61 A CB -0.749 18.183 19.000 -0.113 0.000 0.814 61 A HN 0.648 nan 8.150 nan 0.000 0.446 62 E N -0.555 119.636 120.200 -0.014 0.000 2.051 62 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 62 E C 1.924 178.540 176.600 0.027 0.000 0.991 62 E CA 1.281 57.694 56.400 0.022 0.000 0.799 62 E CB -0.053 29.662 29.700 0.025 0.000 0.748 62 E HN 0.541 nan 8.360 nan 0.000 0.449 63 E N 0.374 120.583 120.200 0.016 0.000 2.106 63 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 63 E C 2.248 178.878 176.600 0.050 0.000 0.984 63 E CA 0.645 57.062 56.400 0.028 0.000 0.806 63 E CB -0.150 29.562 29.700 0.019 0.000 0.750 63 E HN 0.381 nan 8.360 nan 0.000 0.458 64 L N 0.958 122.214 121.223 0.055 0.000 2.275 64 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 64 L C 1.700 178.655 176.870 0.142 0.000 1.119 64 L CA 0.300 55.216 54.840 0.128 0.000 0.790 64 L CB -0.240 41.907 42.059 0.147 0.000 0.919 64 L HN 0.103 nan 8.230 nan 0.000 0.443 65 Q N 0.563 120.420 119.800 0.095 0.000 2.283 65 Q HA -0.000 4.340 4.340 -0.000 0.000 0.301 65 Q C 1.082 177.122 176.000 0.066 0.000 1.063 65 Q CA 1.217 57.069 55.803 0.083 0.000 0.952 65 Q CB 0.571 29.347 28.738 0.063 0.000 1.166 65 Q HN 0.435 nan 8.270 nan 0.000 0.381 66 G N 3.808 112.640 108.800 0.052 0.000 2.217 66 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 66 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 66 G C 0.487 175.390 174.900 0.004 0.000 0.990 66 G CA 0.527 45.642 45.100 0.024 0.000 0.627 66 G HN 0.708 nan 8.290 nan 0.000 0.522 67 D N -1.522 118.899 120.400 0.034 0.000 3.099 67 D HA 0.286 4.926 4.640 -0.000 0.000 0.291 67 D C 0.088 176.314 176.300 -0.124 0.000 1.209 67 D CA 0.438 54.428 54.000 -0.017 0.000 1.032 67 D CB 0.372 41.239 40.800 0.112 0.000 1.324 67 D HN 0.359 nan 8.370 nan 0.000 0.440 68 W N 1.311 122.631 121.300 0.033 0.000 2.785 68 W HA 0.792 5.452 4.660 -0.000 0.000 0.333 68 W C -0.058 176.504 176.519 0.072 0.000 1.062 68 W CA -1.056 56.319 57.345 0.051 0.000 1.233 68 W CB 1.516 31.016 29.460 0.067 0.000 1.413 68 W HN -0.005 nan 8.180 nan 0.000 0.489 69 A N 2.722 125.711 122.820 0.282 0.000 2.346 69 A HA 0.573 4.893 4.320 -0.000 0.000 0.252 69 A C -1.495 176.279 177.584 0.316 0.000 1.089 69 A CA -0.066 52.104 52.037 0.221 0.000 0.797 69 A CB 0.298 19.368 19.000 0.117 0.000 1.047 69 A HN 0.650 nan 8.150 nan 0.000 0.494 70 F N 1.361 121.358 119.950 0.079 0.000 2.499 70 F HA 0.549 5.076 4.527 -0.000 0.000 0.333 70 F C -0.758 175.069 175.800 0.044 0.000 1.138 70 F CA -0.505 57.530 58.000 0.058 0.000 0.945 70 F CB 1.681 40.697 39.000 0.028 0.000 1.181 70 F HN 0.343 nan 8.300 nan 0.000 0.435 71 V N 5.590 125.268 119.914 -0.394 0.000 2.604 71 V HA 0.479 4.599 4.120 -0.000 0.000 0.305 71 V C -0.886 175.018 176.094 -0.317 0.000 1.043 71 V CA -0.660 61.493 62.300 -0.246 0.000 0.888 71 V CB 1.970 33.728 31.823 -0.109 0.000 0.995 71 V HN 0.690 nan 8.190 nan 0.000 0.429 72 Q N 2.189 121.948 119.800 -0.068 0.000 2.356 72 Q HA 0.761 5.101 4.340 -0.000 0.000 0.270 72 Q C -1.448 174.644 176.000 0.154 0.000 1.058 72 Q CA -0.583 55.307 55.803 0.146 0.000 0.802 72 Q CB 3.151 32.066 28.738 0.294 0.000 1.303 72 Q HN 0.548 nan 8.270 nan 0.000 0.444 73 V N 2.002 121.992 119.914 0.127 0.000 2.735 73 V HA 0.359 4.479 4.120 -0.000 0.000 0.310 73 V C -1.270 174.839 176.094 0.025 0.000 1.061 73 V CA -0.532 61.798 62.300 0.049 0.000 0.913 73 V CB 2.219 34.055 31.823 0.021 0.000 1.005 73 V HN 0.776 nan 8.190 nan 0.000 0.428 74 E N 3.920 124.134 120.200 0.022 0.000 2.167 74 E HA 0.362 4.712 4.350 -0.000 0.000 0.284 74 E C -0.604 175.965 176.600 -0.052 0.000 1.016 74 E CA -0.519 55.879 56.400 -0.004 0.000 0.817 74 E CB 1.772 31.483 29.700 0.018 0.000 1.080 74 E HN 0.612 nan 8.360 nan 0.000 0.397 75 V N 6.470 126.333 119.914 -0.085 0.000 2.539 75 V HA -0.102 4.018 4.120 -0.000 0.000 0.300 75 V C -1.434 174.636 176.094 -0.041 0.000 1.019 75 V CA -0.506 61.754 62.300 -0.067 0.000 1.160 75 V CB 0.303 32.081 31.823 -0.074 0.000 0.901 75 V HN 0.700 nan 8.190 nan 0.000 0.481 76 P HA -0.140 nan 4.420 nan 0.000 0.216 76 P C 1.723 179.010 177.300 -0.022 0.000 1.150 76 P CA 1.608 64.685 63.100 -0.038 0.000 0.837 76 P CB 0.042 31.723 31.700 -0.031 0.000 0.786 77 S N -1.378 114.317 115.700 -0.008 0.000 2.555 77 S HA 0.009 4.479 4.470 -0.000 0.000 0.230 77 S C 2.101 176.699 174.600 -0.004 0.000 0.978 77 S CA 0.885 59.084 58.200 -0.003 0.000 0.934 77 S CB -1.598 61.609 63.200 0.011 0.000 0.766 77 S HN 0.202 nan 8.310 nan 0.000 0.533 78 G N 1.115 109.910 108.800 -0.008 0.000 2.598 78 G HA2 0.057 4.017 3.960 -0.000 0.000 0.215 78 G HA3 0.057 4.017 3.960 -0.000 0.000 0.215 78 G C 0.494 175.390 174.900 -0.008 0.000 1.131 78 G CA -0.050 45.048 45.100 -0.004 0.000 0.785 78 G HN 0.435 nan 8.290 nan 0.000 0.539 79 K N 0.049 120.440 120.400 -0.015 0.000 2.123 79 K HA 0.391 4.711 4.320 -0.000 0.000 0.259 79 K C -0.608 175.982 176.600 -0.017 0.000 0.960 79 K CA -0.981 55.295 56.287 -0.018 0.000 0.872 79 K CB 2.205 34.689 32.500 -0.026 0.000 1.079 79 K HN -0.074 nan 8.250 nan 0.000 0.440 80 I N 1.081 121.641 120.570 -0.018 0.000 2.872 80 I HA -0.105 4.065 4.170 -0.000 0.000 0.291 80 I C 1.426 177.528 176.117 -0.025 0.000 1.216 80 I CA 1.702 62.989 61.300 -0.020 0.000 1.424 80 I CB 0.183 38.171 38.000 -0.020 0.000 1.351 80 I HN 0.983 nan 8.210 nan 0.000 0.592 81 G N 3.298 112.080 108.800 -0.030 0.000 2.148 81 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 81 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 81 G C 1.048 175.930 174.900 -0.030 0.000 0.981 81 G CA 0.718 45.795 45.100 -0.038 0.000 0.670 81 G HN 0.858 nan 8.290 nan 0.000 0.528 82 S N -1.143 114.542 115.700 -0.025 0.000 2.481 82 S HA 0.429 4.899 4.470 -0.000 0.000 0.231 82 S C 1.918 176.503 174.600 -0.024 0.000 0.996 82 S CA 1.765 59.954 58.200 -0.019 0.000 0.942 82 S CB 0.290 63.479 63.200 -0.018 0.000 0.768 82 S HN 2.204 nan 8.310 nan 0.000 0.520 83 G N 1.539 110.318 108.800 -0.035 0.000 4.399 83 G HA2 0.107 4.067 3.960 -0.000 0.000 0.158 83 G HA3 0.107 4.067 3.960 -0.000 0.000 0.158 83 G C -2.450 172.418 174.900 -0.053 0.000 1.911 83 G CA -0.134 44.936 45.100 -0.050 0.000 0.926 83 G HN 0.590 nan 8.290 nan 0.000 0.292 84 P HA 0.471 nan 4.420 nan 0.000 0.279 84 P C -1.010 176.253 177.300 -0.061 0.000 1.239 84 P CA -0.039 63.034 63.100 -0.045 0.000 0.789 84 P CB 1.764 33.443 31.700 -0.035 0.000 0.933 85 Q N 1.837 121.608 119.800 -0.048 0.000 2.274 85 Q HA 0.163 4.503 4.340 -0.000 0.000 0.256 85 Q C 0.096 176.086 176.000 -0.018 0.000 0.927 85 Q CA -0.663 55.105 55.803 -0.060 0.000 0.939 85 Q CB 0.754 29.484 28.738 -0.014 0.000 1.201 85 Q HN 0.500 nan 8.270 nan 0.000 0.426 86 D N 1.636 122.021 120.400 -0.026 0.000 2.414 86 D HA -0.128 4.512 4.640 -0.000 0.000 0.259 86 D C 0.996 177.373 176.300 0.129 0.000 1.269 86 D CA 0.249 54.288 54.000 0.065 0.000 1.028 86 D CB 0.263 41.105 40.800 0.070 0.000 1.093 86 D HN 0.803 nan 8.370 nan 0.000 0.545 87 H N -1.136 117.971 119.070 0.063 0.000 2.470 87 H HA 0.120 4.676 4.556 -0.000 0.000 0.289 87 H C 1.500 176.879 175.328 0.084 0.000 1.033 87 H CA 1.167 57.253 56.048 0.063 0.000 1.331 87 H CB -0.449 29.340 29.762 0.046 0.000 1.414 87 H HN 0.428 nan 8.280 nan 0.000 0.545 88 A N 1.455 123.981 122.820 -0.491 0.000 1.930 88 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 88 A C 1.923 179.411 177.584 -0.159 0.000 1.175 88 A CA 1.530 53.345 52.037 -0.369 0.000 0.627 88 A CB -0.786 18.026 19.000 -0.313 0.000 0.815 88 A HN 0.522 nan 8.150 nan 0.000 0.443 89 H N -0.411 118.604 119.070 -0.091 0.000 2.372 89 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 89 H C 1.695 177.021 175.328 -0.003 0.000 1.065 89 H CA 1.268 57.298 56.048 -0.030 0.000 1.364 89 H CB -0.121 29.632 29.762 -0.015 0.000 1.406 89 H HN 0.370 nan 8.280 nan 0.000 0.521 90 D N 0.437 120.909 120.400 0.120 0.000 2.116 90 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 90 D C 2.296 178.630 176.300 0.057 0.000 0.998 90 D CA 1.414 55.460 54.000 0.076 0.000 0.836 90 D CB -0.463 40.378 40.800 0.069 0.000 0.951 90 D HN 0.397 nan 8.370 nan 0.000 0.449 91 A N 0.770 123.612 122.820 0.037 0.000 1.892 91 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 91 A C 2.147 179.748 177.584 0.028 0.000 1.188 91 A CA 2.204 54.258 52.037 0.028 0.000 0.631 91 A CB -0.778 18.227 19.000 0.008 0.000 0.822 91 A HN 0.349 nan 8.150 nan 0.000 0.447 92 E N -0.318 119.883 120.200 0.001 0.000 2.058 92 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 92 E C 1.415 178.060 176.600 0.076 0.000 0.997 92 E CA 1.514 57.919 56.400 0.008 0.000 0.801 92 E CB -0.169 29.495 29.700 -0.061 0.000 0.746 92 E HN 0.567 nan 8.360 nan 0.000 0.450 93 D N 0.005 120.469 120.400 0.106 0.000 2.123 93 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 93 D C 2.078 178.509 176.300 0.217 0.000 0.992 93 D CA 1.196 55.312 54.000 0.192 0.000 0.833 93 D CB -0.293 40.601 40.800 0.156 0.000 0.954 93 D HN 0.140 nan 8.370 nan 0.000 0.455 94 V N 1.041 121.032 119.914 0.128 0.000 2.407 94 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 94 V C 2.082 178.208 176.094 0.054 0.000 1.055 94 V CA 1.738 64.087 62.300 0.082 0.000 1.049 94 V CB -0.451 31.391 31.823 0.032 0.000 0.662 94 V HN 0.061 nan 8.190 nan 0.000 0.455 95 D N 0.067 120.515 120.400 0.080 0.000 2.144 95 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 95 D C 1.812 178.193 176.300 0.134 0.000 0.984 95 D CA 1.110 55.187 54.000 0.129 0.000 0.834 95 D CB -0.145 40.736 40.800 0.135 0.000 0.955 95 D HN 0.409 nan 8.370 nan 0.000 0.465 96 D N -0.222 120.237 120.400 0.098 0.000 2.149 96 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 96 D C 2.054 178.255 176.300 -0.165 0.000 0.990 96 D CA 0.452 54.480 54.000 0.047 0.000 0.839 96 D CB -0.334 40.545 40.800 0.131 0.000 0.948 96 D HN 0.239 nan 8.370 nan 0.000 0.460 97 L N 0.863 121.916 121.223 -0.282 0.000 2.056 97 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 97 L C 2.124 178.866 176.870 -0.212 0.000 1.078 97 L CA 1.227 55.807 54.840 -0.432 0.000 0.749 97 L CB -0.586 41.262 42.059 -0.353 0.000 0.901 97 L HN -0.026 nan 8.230 nan 0.000 0.433 98 I N -0.237 120.238 120.570 -0.157 0.000 2.151 98 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 98 I C 2.520 178.406 176.117 -0.386 0.000 1.080 98 I CA 1.522 62.705 61.300 -0.195 0.000 1.339 98 I CB -1.265 36.660 38.000 -0.125 0.000 1.039 98 I HN 0.447 nan 8.210 nan 0.000 0.409 99 G N 1.154 109.602 108.800 -0.586 0.000 2.476 99 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 99 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 99 G C 1.689 176.462 174.900 -0.213 0.000 1.164 99 G CA 0.942 45.712 45.100 -0.551 0.000 0.768 99 G HN 0.342 nan 8.290 nan 0.000 0.560 100 I N 0.313 120.797 120.570 -0.144 0.000 2.179 100 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 100 I C 2.767 178.892 176.117 0.014 0.000 1.088 100 I CA 0.752 62.015 61.300 -0.061 0.000 1.357 100 I CB -0.205 37.766 38.000 -0.048 0.000 1.051 100 I HN 0.137 nan 8.210 nan 0.000 0.409 101 L N -0.033 121.200 121.223 0.017 0.000 2.046 101 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 101 L C 2.505 179.392 176.870 0.028 0.000 1.077 101 L CA 1.370 56.259 54.840 0.082 0.000 0.747 101 L CB -0.530 41.535 42.059 0.010 0.000 0.896 101 L HN 0.274 nan 8.230 nan 0.000 0.432 102 L N -0.358 120.831 121.223 -0.057 0.000 1.994 102 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 102 L C 2.887 179.726 176.870 -0.052 0.000 1.071 102 L CA 1.584 56.388 54.840 -0.059 0.000 0.745 102 L CB -0.527 41.472 42.059 -0.101 0.000 0.892 102 L HN 0.335 nan 8.230 nan 0.000 0.431 103 R N -0.774 119.686 120.500 -0.067 0.000 2.100 103 R HA -0.008 4.332 4.340 -0.000 0.000 0.220 103 R C 1.190 177.421 176.300 -0.114 0.000 1.091 103 R CA 1.078 57.136 56.100 -0.069 0.000 0.986 103 R CB -0.325 29.944 30.300 -0.052 0.000 0.888 103 R HN 0.263 nan 8.270 nan 0.000 0.444 104 D N 0.085 120.388 120.400 -0.162 0.000 2.366 104 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 104 D C 0.388 176.336 176.300 -0.587 0.000 1.022 104 D CA 0.859 54.643 54.000 -0.360 0.000 0.868 104 D CB 0.302 40.843 40.800 -0.432 0.000 0.953 104 D HN 0.430 nan 8.370 nan 0.000 0.514 105 H N -0.987 118.015 119.070 -0.114 0.000 2.510 105 H HA 0.231 4.787 4.556 -0.000 0.000 0.266 105 H C 0.396 175.674 175.328 -0.083 0.000 1.146 105 H CA -0.441 55.541 56.048 -0.109 0.000 0.993 105 H CB 0.163 29.859 29.762 -0.110 0.000 1.727 105 H HN -0.047 nan 8.280 nan 0.000 0.590 106 C N 1.624 120.910 119.300 -0.024 0.000 4.165 106 C HA -0.209 4.251 4.460 -0.000 0.000 0.299 106 C C 0.191 175.169 174.990 -0.019 0.000 1.445 106 C CA -0.096 58.904 59.018 -0.030 0.000 2.029 106 C CB -2.053 25.662 27.740 -0.042 0.000 1.288 106 C HN 0.460 nan 8.230 nan 0.000 0.752 107 M N 1.872 121.472 119.600 0.000 0.000 2.143 107 M HA 0.203 4.683 4.480 -0.000 0.000 0.348 107 M C 1.176 177.465 176.300 -0.019 0.000 1.375 107 M CA 0.482 55.779 55.300 -0.004 0.000 1.124 107 M CB 0.650 33.264 32.600 0.023 0.000 1.669 107 M HN 0.319 nan 8.290 nan 0.000 0.469 108 N N 2.182 120.856 118.700 -0.042 0.000 2.392 108 N HA 0.032 4.772 4.740 -0.000 0.000 0.177 108 N C -0.213 175.285 175.510 -0.020 0.000 1.066 108 N CA 0.380 53.406 53.050 -0.040 0.000 0.895 108 N CB 0.732 39.178 38.487 -0.069 0.000 0.988 108 N HN 0.718 nan 8.380 nan 0.000 0.457 109 E N -1.575 118.621 120.200 -0.006 0.000 2.423 109 E HA 0.504 4.854 4.350 -0.000 0.000 0.280 109 E C -1.504 175.209 176.600 0.187 0.000 1.030 109 E CA -0.919 55.528 56.400 0.077 0.000 0.812 109 E CB 1.798 31.548 29.700 0.083 0.000 1.313 109 E HN -0.323 nan 8.360 nan 0.000 0.456 110 V N 0.540 120.597 119.914 0.237 0.000 2.525 110 V HA 0.638 4.758 4.120 -0.000 0.000 0.299 110 V C -0.648 175.591 176.094 0.242 0.000 1.034 110 V CA -0.588 61.862 62.300 0.250 0.000 0.863 110 V CB 1.557 33.455 31.823 0.125 0.000 0.999 110 V HN 0.855 nan 8.190 nan 0.000 0.423 111 A N 6.152 129.093 122.820 0.201 0.000 2.279 111 A HA 0.691 5.011 4.320 -0.000 0.000 0.306 111 A C -0.416 177.191 177.584 0.039 0.000 1.300 111 A CA -0.270 51.763 52.037 -0.007 0.000 0.925 111 A CB 0.103 18.846 19.000 -0.429 0.000 1.152 111 A HN 0.834 nan 8.150 nan 0.000 0.544 112 L N 3.077 124.338 121.223 0.063 0.000 2.319 112 L HA 0.364 4.704 4.340 -0.000 0.000 0.280 112 L C -0.552 176.405 176.870 0.144 0.000 1.099 112 L CA 0.021 54.903 54.840 0.071 0.000 0.828 112 L CB 0.669 42.744 42.059 0.028 0.000 1.150 112 L HN 0.786 nan 8.230 nan 0.000 0.442 113 F N 4.403 124.336 119.950 -0.029 0.000 2.499 113 F HA 0.677 5.204 4.527 -0.000 0.000 0.333 113 F C -0.382 175.431 175.800 0.021 0.000 1.138 113 F CA -0.792 57.225 58.000 0.029 0.000 0.945 113 F CB 1.239 40.301 39.000 0.103 0.000 1.181 113 F HN 0.488 nan 8.300 nan 0.000 0.435 114 A N 3.819 126.667 122.820 0.046 0.000 2.365 114 A HA 0.744 5.064 4.320 -0.000 0.000 0.318 114 A C -0.626 176.928 177.584 -0.050 0.000 1.091 114 A CA -0.538 51.391 52.037 -0.180 0.000 0.763 114 A CB 1.524 20.449 19.000 -0.126 0.000 1.248 114 A HN 0.719 nan 8.150 nan 0.000 0.442 115 T N -0.783 113.753 114.554 -0.030 0.000 2.932 115 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 115 T C 0.583 175.395 174.700 0.187 0.000 1.039 115 T CA 0.261 62.479 62.100 0.197 0.000 1.024 115 T CB 1.338 70.433 68.868 0.379 0.000 1.090 115 T HN 2.318 nan 8.240 nan 0.000 0.496 116 S N 1.020 116.875 115.700 0.258 0.000 3.762 116 S HA -0.295 4.175 4.470 -0.000 0.000 0.627 116 S C 1.584 176.283 174.600 0.166 0.000 2.389 116 S CA 2.383 60.715 58.200 0.220 0.000 3.978 116 S CB -1.939 61.391 63.200 0.217 0.000 0.234 116 S HN 2.096 nan 8.310 nan 0.000 0.960 117 T N 0.217 114.859 114.554 0.147 0.000 3.163 117 T HA 0.304 4.654 4.350 -0.000 0.000 0.260 117 T C 1.782 176.526 174.700 0.072 0.000 1.156 117 T CA 1.435 63.611 62.100 0.127 0.000 1.072 117 T CB -0.969 67.973 68.868 0.123 0.000 0.937 117 T HN 1.200 nan 8.240 nan 0.000 0.528 118 G N 2.164 110.972 108.800 0.015 0.000 2.448 118 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 118 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 118 G C 1.785 176.669 174.900 -0.026 0.000 1.127 118 G CA 1.379 46.435 45.100 -0.072 0.000 0.766 118 G HN 0.682 nan 8.290 nan 0.000 0.552 119 T N -1.470 113.105 114.554 0.035 0.000 2.803 119 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 119 T C 2.158 176.965 174.700 0.177 0.000 1.052 119 T CA 1.721 63.853 62.100 0.054 0.000 1.136 119 T CB -0.346 68.603 68.868 0.134 0.000 0.864 119 T HN 0.419 nan 8.240 nan 0.000 0.467 120 Q N 0.557 120.492 119.800 0.224 0.000 2.152 120 Q HA -0.077 4.263 4.340 -0.000 0.000 0.206 120 Q C 2.308 178.482 176.000 0.290 0.000 0.985 120 Q CA 1.538 57.499 55.803 0.264 0.000 0.863 120 Q CB -0.365 28.438 28.738 0.109 0.000 0.904 120 Q HN 0.645 nan 8.270 nan 0.000 0.422 121 L N -0.523 120.808 121.223 0.180 0.000 2.156 121 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 121 L C 2.343 179.275 176.870 0.103 0.000 1.095 121 L CA 0.495 55.427 54.840 0.153 0.000 0.770 121 L CB -0.370 41.724 42.059 0.058 0.000 0.914 121 L HN 0.132 nan 8.230 nan 0.000 0.439 122 V N -0.368 119.552 119.914 0.010 0.000 2.358 122 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 122 V C 2.312 178.363 176.094 -0.072 0.000 1.047 122 V CA 1.773 64.014 62.300 -0.098 0.000 1.035 122 V CB -0.564 31.113 31.823 -0.244 0.000 0.658 122 V HN 0.187 nan 8.190 nan 0.000 0.452 123 F N 0.574 120.606 119.950 0.137 0.000 2.146 123 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 123 F C 2.467 178.370 175.800 0.172 0.000 1.096 123 F CA 1.787 59.884 58.000 0.163 0.000 1.275 123 F CB -0.566 38.577 39.000 0.238 0.000 1.008 123 F HN 0.166 nan 8.300 nan 0.000 0.480 124 E N 0.754 121.177 120.200 0.371 0.000 2.051 124 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 124 E C 2.190 178.871 176.600 0.136 0.000 0.991 124 E CA 1.213 57.762 56.400 0.248 0.000 0.799 124 E CB -0.539 29.302 29.700 0.236 0.000 0.748 124 E HN 0.376 nan 8.360 nan 0.000 0.449 125 L N -0.384 120.904 121.223 0.109 0.000 1.970 125 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 125 L C 2.252 179.167 176.870 0.074 0.000 1.071 125 L CA 1.013 55.894 54.840 0.069 0.000 0.751 125 L CB -0.420 41.669 42.059 0.050 0.000 0.889 125 L HN 0.253 nan 8.230 nan 0.000 0.432 126 L N -0.090 121.182 121.223 0.082 0.000 2.187 126 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 126 L C 2.509 179.437 176.870 0.098 0.000 1.100 126 L CA 1.839 56.729 54.840 0.083 0.000 0.765 126 L CB -0.790 41.316 42.059 0.078 0.000 0.904 126 L HN 0.458 nan 8.230 nan 0.000 0.437 127 E N -2.168 118.102 120.200 0.118 0.000 2.250 127 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 127 E C 1.091 177.730 176.600 0.064 0.000 0.986 127 E CA 0.789 57.250 56.400 0.102 0.000 0.849 127 E CB -0.056 29.722 29.700 0.130 0.000 0.797 127 E HN 0.400 nan 8.360 nan 0.000 0.482 128 N N 0.560 119.290 118.700 0.050 0.000 2.159 128 N HA 0.050 4.790 4.740 -0.000 0.000 0.217 128 N C -0.373 175.135 175.510 -0.003 0.000 1.223 128 N CA 0.033 53.093 53.050 0.017 0.000 0.896 128 N CB 1.239 39.727 38.487 0.003 0.000 1.064 128 N HN 0.006 nan 8.380 nan 0.000 0.518 129 S N 0.512 116.219 115.700 0.012 0.000 2.558 129 S HA 0.224 4.693 4.470 -0.000 0.000 0.288 129 S C 1.295 175.840 174.600 -0.091 0.000 1.318 129 S CA -0.204 57.994 58.200 -0.004 0.000 1.056 129 S CB 0.834 64.067 63.200 0.054 0.000 0.853 129 S HN 0.352 nan 8.310 nan 0.000 0.505 130 A N 3.693 126.362 122.820 -0.251 0.000 2.235 130 A HA 0.147 4.467 4.320 -0.000 0.000 0.208 130 A C 0.712 177.962 177.584 -0.558 0.000 1.172 130 A CA 0.720 52.490 52.037 -0.445 0.000 0.786 130 A CB -0.510 18.136 19.000 -0.591 0.000 0.804 130 A HN 0.976 nan 8.150 nan 0.000 0.479 131 H N -1.796 117.285 119.070 0.018 0.000 2.750 131 H HA 0.215 4.771 4.556 -0.000 0.000 0.252 131 H C 1.276 176.621 175.328 0.029 0.000 1.176 131 H CA -0.315 55.746 56.048 0.021 0.000 0.987 131 H CB 0.441 30.214 29.762 0.019 0.000 1.810 131 H HN 0.301 nan 8.280 nan 0.000 0.630 132 K N 0.439 120.891 120.400 0.087 0.000 2.160 132 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 132 K C 1.534 178.182 176.600 0.080 0.000 1.047 132 K CA 1.545 57.878 56.287 0.078 0.000 0.930 132 K CB 0.059 32.590 32.500 0.051 0.000 0.720 132 K HN 0.146 nan 8.250 nan 0.000 0.450 133 S N 0.480 116.225 115.700 0.075 0.000 2.447 133 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 133 S C 1.722 176.368 174.600 0.076 0.000 1.006 133 S CA 0.974 59.215 58.200 0.068 0.000 0.957 133 S CB 0.084 63.317 63.200 0.055 0.000 0.773 133 S HN 0.204 nan 8.310 nan 0.000 0.507 134 S N 0.681 116.436 115.700 0.093 0.000 2.548 134 S HA 0.312 4.782 4.470 -0.000 0.000 0.215 134 S C 0.499 175.161 174.600 0.102 0.000 0.976 134 S CA -0.008 58.245 58.200 0.088 0.000 0.908 134 S CB 0.023 63.271 63.200 0.079 0.000 0.781 134 S HN 0.388 nan 8.310 nan 0.000 0.519 135 I N 3.141 123.774 120.570 0.105 0.000 2.269 135 I HA 0.111 4.281 4.170 -0.000 0.000 0.293 135 I C 1.269 177.453 176.117 0.111 0.000 1.106 135 I CA -0.154 61.211 61.300 0.107 0.000 1.248 135 I CB 0.806 38.862 38.000 0.092 0.000 1.444 135 I HN 0.160 nan 8.210 nan 0.000 0.497 136 T N 1.821 116.459 114.554 0.140 0.000 3.022 136 T HA 0.321 4.671 4.350 -0.000 0.000 0.250 136 T C 0.688 175.470 174.700 0.138 0.000 1.060 136 T CA -0.124 62.060 62.100 0.141 0.000 1.013 136 T CB 0.249 69.218 68.868 0.167 0.000 0.982 136 T HN 0.374 nan 8.240 nan 0.000 0.508 137 R N -0.064 120.519 120.500 0.138 0.000 2.643 137 R HA 0.732 5.072 4.340 -0.000 0.000 0.269 137 R C -1.961 174.420 176.300 0.135 0.000 1.037 137 R CA -0.538 55.659 56.100 0.161 0.000 0.894 137 R CB 2.555 32.931 30.300 0.127 0.000 1.238 137 R HN 0.077 nan 8.270 nan 0.000 0.459 138 V N 3.574 123.577 119.914 0.148 0.000 2.656 138 V HA 0.609 4.729 4.120 -0.000 0.000 0.307 138 V C -0.663 175.412 176.094 -0.030 0.000 1.051 138 V CA -0.658 61.670 62.300 0.045 0.000 0.893 138 V CB 2.032 33.849 31.823 -0.012 0.000 0.999 138 V HN 0.577 nan 8.190 nan 0.000 0.426 139 I N 5.490 126.042 120.570 -0.030 0.000 2.447 139 I HA 0.545 4.715 4.170 -0.000 0.000 0.287 139 I C -0.937 175.233 176.117 0.088 0.000 1.023 139 I CA -0.299 60.940 61.300 -0.103 0.000 1.083 139 I CB 1.775 39.643 38.000 -0.220 0.000 1.245 139 I HN 0.322 nan 8.210 nan 0.000 0.434 140 L N 5.468 126.700 121.223 0.014 0.000 2.385 140 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 140 L C -0.594 176.334 176.870 0.097 0.000 0.990 140 L CA -0.716 54.169 54.840 0.075 0.000 0.821 140 L CB 1.921 43.972 42.059 -0.014 0.000 1.279 140 L HN 0.574 nan 8.230 nan 0.000 0.412 141 H N 1.769 120.888 119.070 0.082 0.000 2.469 141 H HA 0.757 5.313 4.556 -0.000 0.000 0.342 141 H C -1.022 174.341 175.328 0.058 0.000 1.115 141 H CA -0.318 55.750 56.048 0.033 0.000 1.204 141 H CB 2.271 32.069 29.762 0.059 0.000 1.492 141 H HN 0.751 nan 8.280 nan 0.000 0.499 142 G N 2.825 111.406 108.800 -0.364 0.000 2.718 142 G HA2 0.413 4.373 3.960 -0.000 0.000 0.295 142 G HA3 0.413 4.373 3.960 -0.000 0.000 0.295 142 G C -1.466 173.276 174.900 -0.262 0.000 1.421 142 G CA -0.519 44.496 45.100 -0.143 0.000 0.902 142 G HN 0.492 nan 8.290 nan 0.000 0.501 143 V N 1.138 121.024 119.914 -0.047 0.000 2.465 143 V HA 0.600 4.720 4.120 -0.000 0.000 0.279 143 V C 0.625 176.641 176.094 -0.130 0.000 1.045 143 V CA -0.528 61.749 62.300 -0.039 0.000 0.938 143 V CB 0.966 32.833 31.823 0.072 0.000 0.986 143 V HN 0.902 nan 8.190 nan 0.000 0.467 144 V N 2.544 122.316 119.914 -0.236 0.000 2.815 144 V HA 0.902 5.022 4.120 -0.000 0.000 0.314 144 V C -0.031 175.839 176.094 -0.373 0.000 1.064 144 V CA -0.757 61.262 62.300 -0.469 0.000 0.952 144 V CB 1.428 32.583 31.823 -1.114 0.000 1.020 144 V HN 1.096 nan 8.190 nan 0.000 0.439 145 C N 0.624 119.644 119.300 -0.467 0.000 3.028 145 C HA 0.660 5.119 4.460 -0.000 0.000 0.338 145 C C -0.015 174.499 174.990 -0.792 0.000 1.366 145 C CA -0.562 58.092 59.018 -0.606 0.000 1.610 145 C CB 1.355 28.931 27.740 -0.272 0.000 2.063 145 C HN 1.002 nan 8.230 nan 0.000 0.463 146 D N 1.791 121.546 120.400 -1.075 0.000 2.487 146 D HA 0.177 4.817 4.640 -0.000 0.000 0.243 146 D C -1.408 174.860 176.300 -0.054 0.000 1.154 146 D CA -1.030 52.695 54.000 -0.459 0.000 0.876 146 D CB 1.191 41.849 40.800 -0.237 0.000 1.161 146 D HN 0.337 nan 8.370 nan 0.000 0.478 147 P HA -0.111 nan 4.420 nan 0.000 0.221 147 P C 0.586 177.970 177.300 0.140 0.000 1.145 147 P CA 0.855 64.032 63.100 0.129 0.000 0.795 147 P CB 0.319 32.073 31.700 0.090 0.000 0.775 148 E N -1.258 118.996 120.200 0.090 0.000 2.502 148 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 148 E C 0.618 177.256 176.600 0.063 0.000 1.062 148 E CA -0.084 56.360 56.400 0.072 0.000 0.867 148 E CB -0.989 28.743 29.700 0.053 0.000 0.888 148 E HN 0.337 nan 8.360 nan 0.000 0.510 149 N N 2.872 121.617 118.700 0.075 0.000 2.293 149 N HA -0.075 4.665 4.740 -0.000 0.000 0.253 149 N C -1.522 174.010 175.510 0.036 0.000 1.248 149 N CA -0.671 52.415 53.050 0.059 0.000 0.845 149 N CB 1.230 39.783 38.487 0.111 0.000 1.073 149 N HN -0.115 nan 8.380 nan 0.000 0.464 150 P HA -0.123 nan 4.420 nan 0.000 0.223 150 P C 1.526 178.764 177.300 -0.103 0.000 1.144 150 P CA 0.955 64.029 63.100 -0.042 0.000 0.783 150 P CB 0.281 31.951 31.700 -0.051 0.000 0.771 151 L N -2.383 118.712 121.223 -0.213 0.000 2.156 151 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 151 L C 1.775 178.288 176.870 -0.594 0.000 1.095 151 L CA 1.336 55.889 54.840 -0.478 0.000 0.770 151 L CB -0.554 41.016 42.059 -0.814 0.000 0.914 151 L HN -0.097 nan 8.230 nan 0.000 0.439 152 F N -1.383 118.587 119.950 0.032 0.000 2.706 152 F HA 0.097 4.624 4.527 -0.000 0.000 0.313 152 F C 1.522 177.344 175.800 0.037 0.000 1.096 152 F CA -0.698 57.332 58.000 0.050 0.000 1.219 152 F CB -0.447 38.584 39.000 0.052 0.000 1.051 152 F HN -0.096 nan 8.300 nan 0.000 0.568 153 T N -1.817 112.813 114.554 0.128 0.000 2.903 153 T HA 0.052 4.402 4.350 -0.000 0.000 0.314 153 T C -1.522 173.219 174.700 0.069 0.000 1.078 153 T CA -1.209 60.940 62.100 0.082 0.000 1.114 153 T CB 0.950 69.843 68.868 0.043 0.000 0.987 153 T HN -0.150 nan 8.240 nan 0.000 0.548 154 P HA -0.116 nan 4.420 nan 0.000 0.218 154 P C 1.831 179.149 177.300 0.031 0.000 1.154 154 P CA 2.190 65.315 63.100 0.041 0.000 0.872 154 P CB -0.279 31.436 31.700 0.026 0.000 0.790 155 E N -0.488 119.726 120.200 0.024 0.000 2.072 155 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 155 E C 2.368 178.979 176.600 0.017 0.000 0.982 155 E CA 1.436 57.847 56.400 0.018 0.000 0.803 155 E CB -2.039 27.669 29.700 0.014 0.000 0.755 155 E HN 0.326 nan 8.360 nan 0.000 0.453 156 G N -0.189 108.618 108.800 0.012 0.000 2.432 156 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 156 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 156 G C 1.944 176.844 174.900 0.000 0.000 1.135 156 G CA 1.190 46.290 45.100 -0.001 0.000 0.767 156 G HN 0.577 nan 8.290 nan 0.000 0.550 157 C N 0.777 120.087 119.300 0.018 0.000 2.453 157 C HA 0.213 4.673 4.460 -0.000 0.000 0.277 157 C C 3.520 178.518 174.990 0.014 0.000 1.262 157 C CA 0.814 59.854 59.018 0.037 0.000 1.718 157 C CB -0.871 26.915 27.740 0.077 0.000 2.031 157 C HN 0.558 nan 8.230 nan 0.000 0.480 158 A N 0.484 123.311 122.820 0.011 0.000 1.930 158 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 158 A C 2.328 179.902 177.584 -0.017 0.000 1.175 158 A CA 1.983 54.019 52.037 -0.002 0.000 0.627 158 A CB -0.770 18.232 19.000 0.003 0.000 0.815 158 A HN 0.565 nan 8.150 nan 0.000 0.443 159 A N -0.399 122.415 122.820 -0.010 0.000 1.898 159 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 159 A C 2.266 179.755 177.584 -0.158 0.000 1.181 159 A CA 1.526 53.545 52.037 -0.030 0.000 0.620 159 A CB -0.477 18.557 19.000 0.057 0.000 0.819 159 A HN 0.520 nan 8.150 nan 0.000 0.442 160 R N 0.024 120.462 120.500 -0.102 0.000 2.075 160 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 160 R C 2.243 178.488 176.300 -0.092 0.000 1.126 160 R CA 1.878 57.898 56.100 -0.133 0.000 0.963 160 R CB -0.271 30.026 30.300 -0.005 0.000 0.858 160 R HN 0.545 nan 8.270 nan 0.000 0.435 161 K N 0.665 121.029 120.400 -0.060 0.000 2.032 161 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 161 K C 1.989 178.554 176.600 -0.059 0.000 1.048 161 K CA 1.973 58.229 56.287 -0.052 0.000 0.927 161 K CB -0.105 32.373 32.500 -0.037 0.000 0.712 161 K HN 0.239 nan 8.250 nan 0.000 0.441 162 E N -0.609 119.555 120.200 -0.061 0.000 2.047 162 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 162 E C 2.001 178.556 176.600 -0.075 0.000 0.987 162 E CA 1.393 57.758 56.400 -0.058 0.000 0.799 162 E CB -0.147 29.527 29.700 -0.044 0.000 0.752 162 E HN 0.458 nan 8.360 nan 0.000 0.449 163 H N -0.266 118.665 119.070 -0.231 0.000 2.387 163 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 163 H C 1.883 177.118 175.328 -0.155 0.000 1.099 163 H CA 1.931 57.821 56.048 -0.263 0.000 1.315 163 H CB -0.040 29.357 29.762 -0.608 0.000 1.380 163 H HN 0.040 nan 8.280 nan 0.000 0.513 164 V N 0.531 120.390 119.914 -0.092 0.000 2.358 164 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 164 V C 2.146 178.173 176.094 -0.111 0.000 1.047 164 V CA 2.105 64.347 62.300 -0.096 0.000 1.035 164 V CB -0.420 31.367 31.823 -0.059 0.000 0.658 164 V HN 0.514 nan 8.190 nan 0.000 0.452 165 E N 0.465 120.608 120.200 -0.095 0.000 2.085 165 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 165 E C 2.489 179.031 176.600 -0.096 0.000 0.994 165 E CA 1.911 58.263 56.400 -0.080 0.000 0.801 165 E CB -0.273 29.389 29.700 -0.063 0.000 0.743 165 E HN 0.695 nan 8.360 nan 0.000 0.453 166 K N 1.144 121.465 120.400 -0.132 0.000 2.057 166 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 166 K C 1.955 178.463 176.600 -0.153 0.000 1.050 166 K CA 1.314 57.517 56.287 -0.140 0.000 0.935 166 K CB -1.067 31.329 32.500 -0.172 0.000 0.715 166 K HN 0.055 nan 8.250 nan 0.000 0.439 167 L N 0.003 121.100 121.223 -0.209 0.000 2.093 167 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 167 L C 2.884 179.693 176.870 -0.101 0.000 1.085 167 L CA 0.938 55.678 54.840 -0.166 0.000 0.755 167 L CB -0.426 41.521 42.059 -0.186 0.000 0.904 167 L HN 0.301 nan 8.230 nan 0.000 0.435 168 M N -0.482 119.064 119.600 -0.091 0.000 2.229 168 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 168 M C 2.486 178.751 176.300 -0.057 0.000 1.063 168 M CA 1.697 56.958 55.300 -0.065 0.000 1.114 168 M CB -1.281 31.285 32.600 -0.057 0.000 1.387 168 M HN 0.276 nan 8.290 nan 0.000 0.420 169 A N -0.090 122.693 122.820 -0.061 0.000 2.014 169 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 169 A C 1.973 179.529 177.584 -0.047 0.000 1.163 169 A CA 1.132 53.139 52.037 -0.050 0.000 0.652 169 A CB -0.516 18.454 19.000 -0.049 0.000 0.808 169 A HN 0.566 nan 8.150 nan 0.000 0.449 170 E N -1.287 118.879 120.200 -0.055 0.000 2.427 170 E HA 0.217 4.566 4.350 -0.000 0.000 0.196 170 E C 1.032 177.607 176.600 -0.042 0.000 1.028 170 E CA 0.272 56.644 56.400 -0.048 0.000 0.864 170 E CB -0.105 29.563 29.700 -0.054 0.000 0.813 170 E HN 0.717 nan 8.360 nan 0.000 0.514 171 G N 1.951 110.724 108.800 -0.044 0.000 2.149 171 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.235 171 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.235 171 G C 0.528 175.404 174.900 -0.039 0.000 1.018 171 G CA -0.053 45.023 45.100 -0.040 0.000 0.728 171 G HN 0.175 nan 8.290 nan 0.000 0.508 172 R N 0.138 120.611 120.500 -0.045 0.000 2.515 172 R HA 0.244 4.584 4.340 -0.000 0.000 0.294 172 R C 2.289 178.566 176.300 -0.037 0.000 1.021 172 R CA 0.398 56.475 56.100 -0.040 0.000 1.081 172 R CB 0.203 30.475 30.300 -0.046 0.000 1.263 172 R HN 0.353 nan 8.270 nan 0.000 0.557 173 G N 1.050 109.827 108.800 -0.039 0.000 2.485 173 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 173 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 173 G C 1.162 176.048 174.900 -0.024 0.000 1.115 173 G CA 0.434 45.513 45.100 -0.035 0.000 0.751 173 G HN 0.353 nan 8.290 nan 0.000 0.567 174 E N 0.057 120.244 120.200 -0.022 0.000 2.489 174 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 174 E C -0.108 176.489 176.600 -0.005 0.000 1.057 174 E CA -0.284 56.107 56.400 -0.015 0.000 0.866 174 E CB 0.137 29.825 29.700 -0.020 0.000 0.916 174 E HN 0.193 nan 8.360 nan 0.000 0.500 175 D N 0.352 120.751 120.400 -0.002 0.000 2.494 175 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 175 D C 1.035 177.352 176.300 0.028 0.000 1.153 175 D CA -0.047 53.959 54.000 0.009 0.000 0.954 175 D CB 0.701 41.505 40.800 0.007 0.000 1.034 175 D HN 0.056 nan 8.370 nan 0.000 0.518 176 S N 2.613 118.330 115.700 0.029 0.000 2.423 176 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 176 S C 1.868 176.502 174.600 0.058 0.000 1.014 176 S CA 0.344 58.571 58.200 0.045 0.000 0.965 176 S CB -0.139 63.086 63.200 0.040 0.000 0.785 176 S HN 0.398 nan 8.310 nan 0.000 0.495 177 L N 1.719 122.969 121.223 0.046 0.000 2.201 177 L HA 0.200 4.540 4.340 -0.000 0.000 0.212 177 L C 2.818 179.729 176.870 0.068 0.000 1.105 177 L CA 1.281 56.149 54.840 0.046 0.000 0.775 177 L CB -0.938 41.139 42.059 0.030 0.000 0.913 177 L HN 0.479 nan 8.230 nan 0.000 0.440 178 A N -1.570 121.303 122.820 0.089 0.000 2.172 178 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 178 A C 1.946 179.682 177.584 0.253 0.000 1.154 178 A CA 1.048 53.180 52.037 0.158 0.000 0.701 178 A CB -0.351 18.724 19.000 0.125 0.000 0.789 178 A HN 0.288 nan 8.150 nan 0.000 0.465 179 M N -0.835 118.868 119.600 0.172 0.000 2.431 179 M HA 0.243 4.723 4.480 -0.000 0.000 0.237 179 M C 1.119 177.487 176.300 0.114 0.000 1.130 179 M CA 0.258 55.664 55.300 0.178 0.000 1.002 179 M CB -0.592 32.099 32.600 0.152 0.000 1.524 179 M HN 0.307 nan 8.290 nan 0.000 0.482 180 L N 0.824 122.083 121.223 0.060 0.000 2.217 180 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 180 L C 2.395 179.231 176.870 -0.056 0.000 1.107 180 L CA 1.462 56.311 54.840 0.014 0.000 0.783 180 L CB -0.353 41.709 42.059 0.005 0.000 0.919 180 L HN 0.340 nan 8.230 nan 0.000 0.442 181 K N -2.101 118.214 120.400 -0.143 0.000 2.356 181 K HA -0.033 4.287 4.320 -0.000 0.000 0.195 181 K C 1.367 177.730 176.600 -0.395 0.000 1.037 181 K CA 0.862 56.977 56.287 -0.287 0.000 1.014 181 K CB -0.071 32.206 32.500 -0.371 0.000 0.815 181 K HN 0.334 nan 8.250 nan 0.000 0.507 182 H N -1.531 117.452 119.070 -0.145 0.000 2.592 182 H HA 0.201 4.757 4.556 -0.000 0.000 0.265 182 H C -0.796 174.540 175.328 0.013 0.000 0.955 182 H CA 0.082 56.055 56.048 -0.125 0.000 1.175 182 H CB 0.438 30.072 29.762 -0.214 0.000 1.433 182 H HN 0.086 nan 8.280 nan 0.000 0.537 183 Y N 0.318 120.595 120.300 -0.039 0.000 2.615 183 Y HA 0.126 4.676 4.550 -0.000 0.000 0.341 183 Y C -0.387 175.496 175.900 -0.029 0.000 1.089 183 Y CA -1.372 56.699 58.100 -0.048 0.000 1.049 183 Y CB 1.600 40.068 38.460 0.013 0.000 1.296 183 Y HN 0.060 nan 8.280 nan 0.000 0.470 184 D N 0.933 121.078 120.400 -0.424 0.000 2.468 184 D HA 0.070 4.710 4.640 -0.000 0.000 0.243 184 D C 0.350 176.605 176.300 -0.076 0.000 0.994 184 D CA 0.820 54.688 54.000 -0.218 0.000 0.932 184 D CB -0.101 40.564 40.800 -0.224 0.000 1.078 184 D HN 0.397 nan 8.370 nan 0.000 0.473 185 I N 2.305 122.830 120.570 -0.075 0.000 2.692 185 I HA 0.112 4.282 4.170 -0.000 0.000 0.284 185 I C -2.092 174.149 176.117 0.206 0.000 1.159 185 I CA -1.744 59.618 61.300 0.104 0.000 1.423 185 I CB 0.514 38.619 38.000 0.175 0.000 1.380 185 I HN -0.151 nan 8.210 nan 0.000 0.580 186 P HA 0.238 nan 4.420 nan 0.000 0.267 186 P C -0.718 176.664 177.300 0.138 0.000 1.209 186 P CA 0.312 63.486 63.100 0.124 0.000 0.763 186 P CB 0.516 32.261 31.700 0.074 0.000 0.816 187 I N 1.650 122.294 120.570 0.124 0.000 2.785 187 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 187 I C -0.628 175.516 176.117 0.044 0.000 1.446 187 I CA -0.518 60.829 61.300 0.078 0.000 1.028 187 I CB 2.127 40.161 38.000 0.058 0.000 1.349 187 I HN 0.285 nan 8.210 nan 0.000 0.438 188 T N 3.255 117.821 114.554 0.019 0.000 2.910 188 T HA 0.427 4.777 4.350 -0.000 0.000 0.293 188 T C -2.144 172.551 174.700 -0.007 0.000 1.015 188 T CA -1.519 60.588 62.100 0.010 0.000 1.094 188 T CB 1.274 70.144 68.868 0.004 0.000 0.968 188 T HN 0.371 nan 8.240 nan 0.000 0.521 189 P HA -0.114 nan 4.420 nan 0.000 0.216 189 P C 1.677 178.958 177.300 -0.032 0.000 1.150 189 P CA 1.564 64.652 63.100 -0.020 0.000 0.843 189 P CB -0.262 31.424 31.700 -0.024 0.000 0.787 190 A N -0.428 122.377 122.820 -0.024 0.000 1.978 190 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 190 A C 2.267 179.850 177.584 -0.002 0.000 1.170 190 A CA 1.399 53.424 52.037 -0.021 0.000 0.636 190 A CB -0.853 18.132 19.000 -0.025 0.000 0.810 190 A HN 0.004 nan 8.150 nan 0.000 0.448 191 R N -0.659 119.839 120.500 -0.003 0.000 2.115 191 R HA 0.065 4.405 4.340 -0.000 0.000 0.226 191 R C 1.964 178.245 176.300 -0.031 0.000 1.100 191 R CA 0.935 57.042 56.100 0.013 0.000 0.980 191 R CB -0.729 29.577 30.300 0.009 0.000 0.875 191 R HN 0.588 nan 8.270 nan 0.000 0.445 192 L N -0.046 121.132 121.223 -0.077 0.000 2.156 192 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 192 L C 2.447 179.266 176.870 -0.085 0.000 1.095 192 L CA 0.928 55.693 54.840 -0.126 0.000 0.770 192 L CB -0.411 41.550 42.059 -0.164 0.000 0.914 192 L HN 0.100 nan 8.230 nan 0.000 0.439 193 A N 0.033 122.826 122.820 -0.045 0.000 2.015 193 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 193 A C 2.237 179.821 177.584 -0.000 0.000 1.163 193 A CA 1.399 53.418 52.037 -0.031 0.000 0.646 193 A CB -0.905 18.078 19.000 -0.029 0.000 0.806 193 A HN 0.419 nan 8.150 nan 0.000 0.448 194 G N -1.645 107.189 108.800 0.057 0.000 2.848 194 G HA2 0.401 4.361 3.960 -0.000 0.000 0.208 194 G HA3 0.401 4.361 3.960 -0.000 0.000 0.208 194 G C 1.064 176.051 174.900 0.145 0.000 1.152 194 G CA 0.706 45.889 45.100 0.138 0.000 0.789 194 G HN 1.559 nan 8.290 nan 0.000 0.531 195 G N -0.857 107.933 108.800 -0.017 0.000 2.503 195 G HA2 0.329 4.289 3.960 -0.000 0.000 0.235 195 G HA3 0.329 4.289 3.960 -0.000 0.000 0.235 195 G C 0.976 175.634 174.900 -0.404 0.000 1.179 195 G CA 0.521 45.533 45.100 -0.148 0.000 0.944 195 G HN 2.114 nan 8.290 nan 0.000 0.580 196 G N -1.419 107.098 108.800 -0.471 0.000 2.569 196 G HA2 0.238 4.198 3.960 -0.000 0.000 0.259 196 G HA3 0.238 4.198 3.960 -0.000 0.000 0.259 196 G C -0.160 174.170 174.900 -0.951 0.000 1.263 196 G CA 0.656 45.329 45.100 -0.712 0.000 0.928 196 G HN 1.840 nan 8.290 nan 0.000 0.572 197 F N 0.691 120.536 119.950 -0.174 0.000 2.513 197 F HA 0.494 5.021 4.527 -0.000 0.000 0.358 197 F C -1.382 174.410 175.800 -0.013 0.000 1.118 197 F CA -1.588 56.353 58.000 -0.098 0.000 1.037 197 F CB 2.182 41.074 39.000 -0.180 0.000 1.276 197 F HN 0.157 nan 8.300 nan 0.000 0.446 198 P HA -0.124 nan 4.420 nan 0.000 0.215 198 P C 0.470 177.896 177.300 0.210 0.000 1.157 198 P CA 1.814 64.973 63.100 0.099 0.000 0.874 198 P CB 0.159 31.880 31.700 0.035 0.000 0.790 199 T N -5.920 108.790 114.554 0.259 0.000 2.804 199 T HA 0.363 4.713 4.350 -0.000 0.000 0.290 199 T C 0.896 175.720 174.700 0.208 0.000 1.099 199 T CA -0.856 61.386 62.100 0.237 0.000 1.011 199 T CB 0.427 69.431 68.868 0.227 0.000 1.291 199 T HN -0.212 nan 8.240 nan 0.000 0.523 200 L N 0.254 121.574 121.223 0.163 0.000 2.265 200 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 200 L C 2.910 179.824 176.870 0.074 0.000 1.117 200 L CA 1.219 56.134 54.840 0.125 0.000 0.782 200 L CB -0.594 41.517 42.059 0.086 0.000 0.914 200 L HN 0.766 nan 8.230 nan 0.000 0.441 201 Q N 0.982 120.782 119.800 0.001 0.000 2.045 201 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 201 Q C 1.942 177.913 176.000 -0.048 0.000 0.991 201 Q CA 2.111 57.844 55.803 -0.117 0.000 0.851 201 Q CB 0.060 28.516 28.738 -0.470 0.000 0.911 201 Q HN 0.428 nan 8.270 nan 0.000 0.418 202 E N -0.714 119.510 120.200 0.039 0.000 2.112 202 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 202 E C 1.759 178.389 176.600 0.052 0.000 0.979 202 E CA 1.009 57.494 56.400 0.142 0.000 0.814 202 E CB -0.251 29.629 29.700 0.299 0.000 0.762 202 E HN 0.453 nan 8.360 nan 0.000 0.460 203 A N 0.078 122.840 122.820 -0.095 0.000 1.968 203 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 203 A C 2.099 179.454 177.584 -0.381 0.000 1.169 203 A CA 1.270 52.943 52.037 -0.607 0.000 0.638 203 A CB 0.131 18.763 19.000 -0.614 0.000 0.812 203 A HN 0.155 nan 8.150 nan 0.000 0.446 204 V N -3.594 116.266 119.914 -0.090 0.000 3.177 204 V HA 0.013 4.132 4.120 -0.000 0.000 0.219 204 V C 1.886 178.034 176.094 0.089 0.000 1.344 204 V CA 0.095 62.402 62.300 0.012 0.000 1.324 204 V CB -0.748 31.142 31.823 0.110 0.000 1.165 204 V HN 0.759 nan 8.190 nan 0.000 0.510 205 W N 1.618 122.878 121.300 -0.067 0.000 2.380 205 W HA -0.178 4.482 4.660 -0.000 0.000 0.317 205 W C 2.291 178.773 176.519 -0.062 0.000 1.196 205 W CA 2.229 59.547 57.345 -0.044 0.000 1.307 205 W CB -0.236 29.188 29.460 -0.060 0.000 1.157 205 W HN 0.322 nan 8.180 nan 0.000 0.483 206 N N 0.495 119.235 118.700 0.068 0.000 2.018 206 N HA -0.197 4.543 4.740 -0.000 0.000 0.196 206 N C -0.812 174.637 175.510 -0.103 0.000 1.043 206 N CA 2.471 55.502 53.050 -0.031 0.000 0.856 206 N CB -2.203 36.288 38.487 0.007 0.000 1.042 206 N HN 0.167 nan 8.380 nan 0.000 0.423 207 P HA 0.003 nan 4.420 nan 0.000 0.218 207 P C 1.255 178.411 177.300 -0.239 0.000 1.149 207 P CA 0.967 63.970 63.100 -0.161 0.000 0.817 207 P CB -0.075 31.543 31.700 -0.138 0.000 0.785 208 C N -0.340 118.852 119.300 -0.180 0.000 2.476 208 C HA -0.047 4.412 4.460 -0.000 0.000 0.278 208 C C 2.809 177.653 174.990 -0.244 0.000 1.274 208 C CA 0.441 59.368 59.018 -0.152 0.000 1.713 208 C CB -1.557 26.120 27.740 -0.105 0.000 2.039 208 C HN 0.134 nan 8.230 nan 0.000 0.484 209 I N 0.794 121.166 120.570 -0.330 0.000 2.286 209 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 209 I C 2.218 178.202 176.117 -0.221 0.000 1.115 209 I CA 1.642 62.759 61.300 -0.305 0.000 1.392 209 I CB -1.133 36.650 38.000 -0.362 0.000 1.065 209 I HN 0.378 nan 8.210 nan 0.000 0.418 210 R N 0.517 120.881 120.500 -0.228 0.000 2.334 210 R HA 0.054 4.394 4.340 -0.000 0.000 0.220 210 R C 0.271 176.379 176.300 -0.319 0.000 0.917 210 R CA -0.141 55.835 56.100 -0.207 0.000 1.073 210 R CB 0.082 30.293 30.300 -0.148 0.000 1.056 210 R HN 0.078 nan 8.270 nan 0.000 0.506 211 K N 0.824 120.919 120.400 -0.508 0.000 3.016 211 K HA -0.206 4.114 4.320 -0.000 0.000 0.262 211 K C -1.005 174.974 176.600 -1.034 0.000 1.043 211 K CA 0.923 56.601 56.287 -1.016 0.000 0.761 211 K CB -1.107 31.060 32.500 -0.555 0.000 1.230 211 K HN 0.346 nan 8.250 nan 0.000 0.485 212 E N 0.141 119.932 120.200 -0.683 0.000 1.892 212 E HA 0.050 4.400 4.350 -0.000 0.000 0.271 212 E C 0.248 176.639 176.600 -0.347 0.000 1.146 212 E CA -0.343 55.823 56.400 -0.390 0.000 1.096 212 E CB 0.059 29.636 29.700 -0.206 0.000 1.155 212 E HN 0.177 nan 8.360 nan 0.000 0.458 213 F N 1.269 121.109 119.950 -0.183 0.000 2.456 213 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 213 F C 2.084 177.713 175.800 -0.286 0.000 1.104 213 F CA 0.575 58.354 58.000 -0.368 0.000 1.435 213 F CB -0.199 38.526 39.000 -0.457 0.000 1.078 213 F HN 0.366 nan 8.300 nan 0.000 0.546 214 D N 0.225 120.631 120.400 0.010 0.000 2.149 214 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 214 D C 2.063 178.367 176.300 0.007 0.000 0.990 214 D CA 1.270 55.278 54.000 0.013 0.000 0.839 214 D CB -1.117 39.696 40.800 0.022 0.000 0.948 214 D HN 0.212 nan 8.370 nan 0.000 0.460 215 V N 1.048 120.956 119.914 -0.010 0.000 2.407 215 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 215 V C 2.822 178.874 176.094 -0.070 0.000 1.055 215 V CA 1.141 63.453 62.300 0.020 0.000 1.049 215 V CB -0.598 31.239 31.823 0.024 0.000 0.662 215 V HN 0.222 nan 8.190 nan 0.000 0.455 216 L N -0.575 120.582 121.223 -0.110 0.000 2.191 216 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 216 L C 2.821 179.648 176.870 -0.071 0.000 1.103 216 L CA 1.084 55.843 54.840 -0.135 0.000 0.769 216 L CB -0.618 41.394 42.059 -0.078 0.000 0.908 216 L HN 0.265 nan 8.230 nan 0.000 0.438 217 R N 0.481 120.972 120.500 -0.015 0.000 2.096 217 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 217 R C 2.219 178.549 176.300 0.050 0.000 1.127 217 R CA 1.183 57.308 56.100 0.041 0.000 0.968 217 R CB -0.538 29.796 30.300 0.056 0.000 0.861 217 R HN 0.419 nan 8.270 nan 0.000 0.440 218 R N 0.365 120.897 120.500 0.054 0.000 2.193 218 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 218 R C 2.052 178.399 176.300 0.079 0.000 1.055 218 R CA 1.186 57.370 56.100 0.139 0.000 0.995 218 R CB 0.103 30.571 30.300 0.279 0.000 0.893 218 R HN 0.299 nan 8.270 nan 0.000 0.459 219 S N -0.088 115.445 115.700 -0.279 0.000 2.755 219 S HA -0.032 4.438 4.470 -0.000 0.000 0.165 219 S C 1.987 176.510 174.600 -0.129 0.000 0.723 219 S CA 0.247 57.994 58.200 -0.755 0.000 0.867 219 S CB -0.801 61.416 63.200 -1.639 0.000 0.740 219 S HN 0.048 nan 8.310 nan 0.000 0.568 220 V N 1.016 120.893 119.914 -0.061 0.000 2.594 220 V HA 0.179 4.299 4.120 -0.000 0.000 0.253 220 V C 2.385 178.564 176.094 0.142 0.000 1.069 220 V CA 1.847 64.256 62.300 0.181 0.000 1.082 220 V CB -1.966 29.933 31.823 0.126 0.000 0.680 220 V HN 0.668 nan 8.190 nan 0.000 0.469 221 G N 1.087 109.943 108.800 0.095 0.000 2.462 221 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 221 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 221 G C 1.615 176.582 174.900 0.112 0.000 1.121 221 G CA 1.580 46.740 45.100 0.099 0.000 0.758 221 G HN 1.008 nan 8.290 nan 0.000 0.559 222 V N -1.238 118.764 119.914 0.147 0.000 3.217 222 V HA 0.317 4.437 4.120 -0.000 0.000 0.264 222 V C 1.173 177.352 176.094 0.141 0.000 1.135 222 V CA 0.100 62.492 62.300 0.152 0.000 1.142 222 V CB -0.426 31.515 31.823 0.196 0.000 0.754 222 V HN 0.242 nan 8.190 nan 0.000 0.484 223 I N 2.254 122.913 120.570 0.148 0.000 2.322 223 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 223 I C 0.748 176.917 176.117 0.087 0.000 1.060 223 I CA -0.164 61.202 61.300 0.109 0.000 1.309 223 I CB 1.021 39.084 38.000 0.106 0.000 1.415 223 I HN 0.109 nan 8.210 nan 0.000 0.492 224 K N 5.953 126.399 120.400 0.077 0.000 2.399 224 K HA 0.244 4.564 4.320 -0.000 0.000 0.204 224 K C -0.080 176.560 176.600 0.067 0.000 1.023 224 K CA 0.136 56.464 56.287 0.068 0.000 1.127 224 K CB 0.402 32.941 32.500 0.064 0.000 0.856 224 K HN 0.559 nan 8.250 nan 0.000 0.514 225 V N -2.316 117.642 119.914 0.074 0.000 3.141 225 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 225 V C -2.985 173.166 176.094 0.095 0.000 1.157 225 V CA -3.053 59.296 62.300 0.082 0.000 1.041 225 V CB 1.943 33.821 31.823 0.092 0.000 1.071 225 V HN -0.229 nan 8.190 nan 0.000 0.441 226 P HA 0.360 nan 4.420 nan 0.000 0.266 226 P C -1.055 176.420 177.300 0.292 0.000 1.195 226 P CA 0.221 63.427 63.100 0.176 0.000 0.768 226 P CB 0.384 32.163 31.700 0.132 0.000 0.838 227 L N 4.537 125.881 121.223 0.201 0.000 2.381 227 L HA 0.585 4.925 4.340 -0.000 0.000 0.274 227 L C -1.591 175.131 176.870 -0.246 0.000 0.988 227 L CA -0.863 53.983 54.840 0.009 0.000 0.824 227 L CB 1.690 43.753 42.059 0.008 0.000 1.263 227 L HN 0.116 nan 8.230 nan 0.000 0.410 228 L N 5.887 126.710 121.223 -0.667 0.000 2.280 228 L HA 0.568 4.908 4.340 -0.000 0.000 0.287 228 L C -1.404 175.255 176.870 -0.352 0.000 1.023 228 L CA -0.141 54.262 54.840 -0.727 0.000 0.819 228 L CB 1.147 42.409 42.059 -1.328 0.000 1.212 228 L HN 0.595 nan 8.230 nan 0.000 0.420 229 L N 6.370 127.470 121.223 -0.205 0.000 2.264 229 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 229 L C -0.369 176.431 176.870 -0.116 0.000 1.044 229 L CA -0.228 54.536 54.840 -0.126 0.000 0.807 229 L CB 1.275 43.291 42.059 -0.072 0.000 1.192 229 L HN 0.653 nan 8.230 nan 0.000 0.425 230 M N 5.927 125.448 119.600 -0.131 0.000 2.044 230 M HA 0.453 4.933 4.480 -0.000 0.000 0.333 230 M C -0.963 175.163 176.300 -0.289 0.000 1.004 230 M CA -0.232 54.996 55.300 -0.119 0.000 0.954 230 M CB 1.391 33.739 32.600 -0.420 0.000 1.468 230 M HN 0.397 nan 8.290 nan 0.000 0.414 231 L N 2.840 123.961 121.223 -0.170 0.000 2.317 231 L HA 0.956 5.296 4.340 -0.000 0.000 0.281 231 L C -0.125 176.723 176.870 -0.036 0.000 1.024 231 L CA -0.622 54.053 54.840 -0.275 0.000 0.810 231 L CB 1.741 43.516 42.059 -0.473 0.000 1.240 231 L HN 0.778 nan 8.230 nan 0.000 0.427 232 A N 1.638 124.414 122.820 -0.073 0.000 2.479 232 A HA 0.930 5.250 4.320 -0.000 0.000 0.296 232 A C -1.440 176.193 177.584 0.082 0.000 1.121 232 A CA -0.470 51.607 52.037 0.066 0.000 0.743 232 A CB 1.657 20.749 19.000 0.153 0.000 1.323 232 A HN 0.933 nan 8.150 nan 0.000 0.415 233 H N -0.531 118.587 119.070 0.080 0.000 3.042 233 H HA 0.513 5.069 4.556 -0.000 0.000 0.346 233 H C -0.585 174.807 175.328 0.106 0.000 1.294 233 H CA -0.727 55.370 56.048 0.080 0.000 1.141 233 H CB 0.754 30.604 29.762 0.148 0.000 1.872 233 H HN 0.633 nan 8.280 nan 0.000 0.541 234 N N 0.877 119.707 118.700 0.218 0.000 2.395 234 N HA -0.096 4.644 4.740 -0.000 0.000 0.246 234 N C 1.111 176.770 175.510 0.249 0.000 1.246 234 N CA 0.549 53.697 53.050 0.163 0.000 0.879 234 N CB 1.407 39.977 38.487 0.137 0.000 1.098 234 N HN 0.548 nan 8.380 nan 0.000 0.444 235 V N 3.048 123.041 119.914 0.132 0.000 2.688 235 V HA -0.266 3.854 4.120 -0.000 0.000 0.256 235 V C 2.593 178.789 176.094 0.169 0.000 1.084 235 V CA 2.926 65.305 62.300 0.131 0.000 1.103 235 V CB -0.829 31.032 31.823 0.064 0.000 0.688 235 V HN 0.864 nan 8.190 nan 0.000 0.480 236 Q N -1.259 118.643 119.800 0.170 0.000 2.297 236 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 236 Q C 1.214 177.340 176.000 0.209 0.000 0.962 236 Q CA 1.117 57.009 55.803 0.150 0.000 0.879 236 Q CB -0.451 28.358 28.738 0.118 0.000 0.947 236 Q HN 0.842 nan 8.270 nan 0.000 0.462 237 Y N 1.404 121.766 120.300 0.103 0.000 2.350 237 Y HA 0.418 4.968 4.550 -0.000 0.000 0.340 237 Y C -0.710 175.140 175.900 -0.084 0.000 1.006 237 Y CA -0.997 57.113 58.100 0.016 0.000 1.166 237 Y CB 1.124 39.577 38.460 -0.011 0.000 1.168 237 Y HN -0.109 nan 8.280 nan 0.000 0.502 238 K N 7.744 127.904 120.400 -0.399 0.000 2.540 238 K HA 0.344 4.664 4.320 -0.000 0.000 0.218 238 K C -2.800 173.466 176.600 -0.555 0.000 1.017 238 K CA -1.603 54.442 56.287 -0.402 0.000 1.029 238 K CB 0.305 32.724 32.500 -0.136 0.000 1.348 238 K HN 0.630 nan 8.250 nan 0.000 0.508 239 P HA 0.091 nan 4.420 nan 0.000 0.271 239 P C 0.112 177.267 177.300 -0.241 0.000 1.226 239 P CA -0.062 62.755 63.100 -0.472 0.000 0.765 239 P CB 0.680 32.199 31.700 -0.302 0.000 0.835 240 S N 1.899 117.514 115.700 -0.141 0.000 2.580 240 S HA 0.022 4.492 4.470 -0.000 0.000 0.266 240 S C 0.898 175.439 174.600 -0.098 0.000 1.354 240 S CA -0.318 57.822 58.200 -0.100 0.000 1.008 240 S CB 0.387 63.549 63.200 -0.063 0.000 0.898 240 S HN 0.368 nan 8.310 nan 0.000 0.555 241 D N 0.671 121.022 120.400 -0.081 0.000 2.149 241 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 241 D C 1.748 178.014 176.300 -0.057 0.000 0.990 241 D CA 1.572 55.529 54.000 -0.072 0.000 0.839 241 D CB -0.385 40.382 40.800 -0.055 0.000 0.948 241 D HN 0.859 nan 8.370 nan 0.000 0.460 242 E N 0.779 120.949 120.200 -0.051 0.000 2.051 242 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 242 E C 1.729 178.294 176.600 -0.059 0.000 0.991 242 E CA 1.068 57.441 56.400 -0.044 0.000 0.799 242 E CB 0.111 29.789 29.700 -0.037 0.000 0.748 242 E HN 0.303 nan 8.360 nan 0.000 0.449 243 E N -0.185 119.968 120.200 -0.079 0.000 2.106 243 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 243 E C 2.177 178.689 176.600 -0.147 0.000 0.984 243 E CA 1.110 57.430 56.400 -0.133 0.000 0.806 243 E CB 0.139 29.761 29.700 -0.130 0.000 0.750 243 E HN 0.135 nan 8.360 nan 0.000 0.458 244 V N 0.818 120.689 119.914 -0.071 0.000 2.343 244 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 244 V C 2.331 178.440 176.094 0.024 0.000 1.051 244 V CA 1.999 64.305 62.300 0.010 0.000 1.036 244 V CB -0.938 30.847 31.823 -0.064 0.000 0.654 244 V HN 0.427 nan 8.190 nan 0.000 0.451 245 G N -0.484 108.310 108.800 -0.010 0.000 2.440 245 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 245 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 245 G C 1.695 176.596 174.900 0.002 0.000 1.154 245 G CA 1.583 46.684 45.100 0.001 0.000 0.767 245 G HN 0.471 nan 8.290 nan 0.000 0.552 246 T N 0.663 115.203 114.554 -0.023 0.000 2.821 246 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 246 T C 2.548 177.247 174.700 -0.002 0.000 1.046 246 T CA 1.080 63.176 62.100 -0.007 0.000 1.139 246 T CB -0.145 68.695 68.868 -0.047 0.000 0.871 246 T HN 0.070 nan 8.240 nan 0.000 0.454 247 V N 1.452 121.324 119.914 -0.070 0.000 2.307 247 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 247 V C 2.378 178.504 176.094 0.053 0.000 1.045 247 V CA 1.200 63.469 62.300 -0.050 0.000 1.024 247 V CB -0.632 31.113 31.823 -0.130 0.000 0.651 247 V HN 0.317 nan 8.190 nan 0.000 0.449 248 L N 0.425 121.690 121.223 0.070 0.000 2.012 248 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 248 L C 2.459 179.352 176.870 0.038 0.000 1.073 248 L CA 2.386 57.267 54.840 0.068 0.000 0.748 248 L CB -0.772 41.330 42.059 0.072 0.000 0.891 248 L HN 0.471 nan 8.230 nan 0.000 0.431 249 E N -1.052 119.167 120.200 0.031 0.000 2.058 249 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 249 E C 2.070 178.675 176.600 0.008 0.000 0.997 249 E CA 1.187 57.591 56.400 0.006 0.000 0.801 249 E CB -0.473 29.236 29.700 0.015 0.000 0.746 249 E HN 0.614 nan 8.360 nan 0.000 0.450 250 G N 0.359 109.227 108.800 0.114 0.000 2.418 250 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.217 250 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.217 250 G C 1.645 176.669 174.900 0.207 0.000 1.158 250 G CA 0.922 46.178 45.100 0.260 0.000 0.771 250 G HN 0.235 nan 8.290 nan 0.000 0.545 251 V N 0.607 120.590 119.914 0.115 0.000 2.307 251 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 251 V C 2.901 179.013 176.094 0.029 0.000 1.045 251 V CA 1.883 64.233 62.300 0.083 0.000 1.024 251 V CB -0.474 31.390 31.823 0.069 0.000 0.651 251 V HN 0.292 nan 8.190 nan 0.000 0.449 252 R N 0.057 120.551 120.500 -0.010 0.000 2.096 252 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 252 R C 1.861 178.085 176.300 -0.125 0.000 1.127 252 R CA 1.683 57.751 56.100 -0.053 0.000 0.968 252 R CB -0.310 29.958 30.300 -0.053 0.000 0.861 252 R HN 0.500 nan 8.270 nan 0.000 0.440 253 D N -1.284 118.975 120.400 -0.235 0.000 2.323 253 D HA -0.024 4.616 4.640 -0.000 0.000 0.209 253 D C 0.786 176.692 176.300 -0.658 0.000 0.973 253 D CA 1.103 54.811 54.000 -0.486 0.000 0.874 253 D CB 0.235 40.605 40.800 -0.716 0.000 0.930 253 D HN 0.418 nan 8.370 nan 0.000 0.521 254 H N -1.847 117.170 119.070 -0.088 0.000 3.170 254 H HA 0.247 4.803 4.556 -0.000 0.000 0.264 254 H C 0.093 175.414 175.328 -0.011 0.000 1.113 254 H CA -0.037 55.978 56.048 -0.055 0.000 1.194 254 H CB 0.714 30.448 29.762 -0.047 0.000 1.553 254 H HN -0.176 nan 8.280 nan 0.000 0.538 255 T N 0.014 114.608 114.554 0.067 0.000 2.918 255 T HA 0.123 4.472 4.350 -0.000 0.000 0.302 255 T C 1.656 176.386 174.700 0.049 0.000 1.045 255 T CA 0.386 62.526 62.100 0.068 0.000 1.114 255 T CB 1.258 70.158 68.868 0.054 0.000 0.965 255 T HN 0.532 nan 8.240 nan 0.000 0.540 256 G N 0.179 109.018 108.800 0.065 0.000 2.848 256 G HA2 0.155 4.115 3.960 -0.000 0.000 0.208 256 G HA3 0.155 4.115 3.960 -0.000 0.000 0.208 256 G C 0.385 175.311 174.900 0.042 0.000 1.152 256 G CA 0.001 45.134 45.100 0.055 0.000 0.789 256 G HN 0.796 nan 8.290 nan 0.000 0.531 257 C N 0.086 119.406 119.300 0.034 0.000 2.686 257 C HA 0.437 4.897 4.460 -0.000 0.000 0.318 257 C C 1.397 176.387 174.990 -0.001 0.000 1.160 257 C CA -0.875 58.156 59.018 0.022 0.000 1.396 257 C CB 0.718 28.479 27.740 0.036 0.000 1.924 257 C HN 0.550 nan 8.230 nan 0.000 0.471 258 N N 2.503 121.190 118.700 -0.022 0.000 2.520 258 N HA -0.046 4.693 4.740 -0.000 0.000 0.185 258 N C 0.482 175.950 175.510 -0.070 0.000 1.068 258 N CA 0.689 53.710 53.050 -0.047 0.000 0.911 258 N CB -0.007 38.449 38.487 -0.052 0.000 0.961 258 N HN 0.647 nan 8.380 nan 0.000 0.446 259 R N 1.145 121.598 120.500 -0.078 0.000 3.657 259 R HA 0.235 4.575 4.340 -0.000 0.000 0.220 259 R C -1.063 175.241 176.300 0.007 0.000 1.548 259 R CA -0.267 55.774 56.100 -0.098 0.000 1.465 259 R CB 0.765 30.949 30.300 -0.193 0.000 1.330 259 R HN 0.118 nan 8.270 nan 0.000 0.707 260 V N 1.337 121.252 119.914 0.002 0.000 2.495 260 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 260 V C -0.572 175.528 176.094 0.009 0.000 1.031 260 V CA -0.205 62.105 62.300 0.017 0.000 0.871 260 V CB 2.296 34.124 31.823 0.010 0.000 0.988 260 V HN 0.443 nan 8.190 nan 0.000 0.432 261 T N 5.987 120.535 114.554 -0.009 0.000 2.807 261 T HA 0.604 4.954 4.350 -0.000 0.000 0.279 261 T C -0.770 173.894 174.700 -0.060 0.000 0.993 261 T CA -0.334 61.755 62.100 -0.018 0.000 0.970 261 T CB 1.513 70.385 68.868 0.006 0.000 0.950 261 T HN 0.569 nan 8.240 nan 0.000 0.441 262 V N 3.282 123.175 119.914 -0.035 0.000 2.350 262 V HA 0.551 4.671 4.120 -0.000 0.000 0.285 262 V C -0.164 175.876 176.094 -0.090 0.000 1.014 262 V CA -0.605 61.655 62.300 -0.067 0.000 0.831 262 V CB 1.460 33.273 31.823 -0.016 0.000 1.000 262 V HN 0.945 nan 8.190 nan 0.000 0.433 263 S N 3.529 119.138 115.700 -0.152 0.000 2.536 263 S HA 0.771 5.241 4.470 -0.000 0.000 0.298 263 S C -1.244 173.127 174.600 -0.381 0.000 1.083 263 S CA -0.509 57.568 58.200 -0.206 0.000 0.995 263 S CB 1.496 64.570 63.200 -0.209 0.000 1.058 263 S HN 0.536 nan 8.310 nan 0.000 0.488 264 Y N 1.145 121.261 120.300 -0.307 0.000 2.360 264 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 264 Y C -0.529 175.044 175.900 -0.545 0.000 1.039 264 Y CA -0.601 57.379 58.100 -0.200 0.000 1.109 264 Y CB 0.915 39.336 38.460 -0.064 0.000 1.201 264 Y HN 0.516 nan 8.280 nan 0.000 0.458 265 F N 1.196 121.199 119.950 0.088 0.000 2.532 265 F HA 0.371 4.897 4.527 -0.000 0.000 0.321 265 F C 0.419 176.257 175.800 0.064 0.000 1.089 265 F CA -1.277 56.766 58.000 0.072 0.000 0.926 265 F CB 1.278 40.322 39.000 0.073 0.000 1.168 265 F HN 0.436 nan 8.300 nan 0.000 0.459 266 N N 1.954 120.768 118.700 0.190 0.000 2.623 266 N HA 0.014 4.754 4.740 -0.000 0.000 0.263 266 N C -0.859 174.720 175.510 0.116 0.000 1.218 266 N CA 0.037 53.140 53.050 0.088 0.000 0.949 266 N CB -0.398 38.117 38.487 0.047 0.000 1.270 266 N HN 0.561 nan 8.380 nan 0.000 0.507 267 D N 0.945 121.460 120.400 0.191 0.000 2.443 267 D HA 0.003 4.643 4.640 -0.000 0.000 0.239 267 D C 0.417 176.771 176.300 0.090 0.000 1.136 267 D CA 0.724 54.830 54.000 0.176 0.000 0.879 267 D CB 0.736 41.709 40.800 0.288 0.000 1.195 267 D HN 0.017 nan 8.370 nan 0.000 0.443 268 T N 2.324 116.921 114.554 0.071 0.000 2.761 268 T HA 0.346 4.696 4.350 -0.000 0.000 0.296 268 T C 0.009 174.745 174.700 0.061 0.000 0.934 268 T CA -0.412 61.717 62.100 0.047 0.000 1.091 268 T CB 0.095 68.981 68.868 0.031 0.000 0.896 268 T HN 0.331 nan 8.240 nan 0.000 0.515 269 C N 3.902 123.236 119.300 0.057 0.000 2.634 269 C HA 0.610 5.070 4.460 -0.000 0.000 0.313 269 C C 0.660 175.680 174.990 0.051 0.000 1.198 269 C CA -1.256 57.802 59.018 0.067 0.000 1.605 269 C CB 1.405 29.197 27.740 0.086 0.000 2.196 269 C HN 0.990 nan 8.230 nan 0.000 0.486 270 D N 1.102 121.527 120.400 0.042 0.000 2.425 270 D HA 0.378 5.018 4.640 -0.000 0.000 0.274 270 D C 0.735 177.055 176.300 0.034 0.000 1.242 270 D CA 0.134 54.152 54.000 0.030 0.000 1.060 270 D CB 0.291 41.101 40.800 0.017 0.000 1.112 270 D HN 0.664 nan 8.370 nan 0.000 0.561 271 E N -1.073 119.140 120.200 0.022 0.000 2.444 271 E HA 0.275 4.625 4.350 -0.000 0.000 0.191 271 E C 1.156 177.756 176.600 0.000 0.000 1.041 271 E CA -0.083 56.327 56.400 0.017 0.000 0.883 271 E CB -0.831 28.877 29.700 0.013 0.000 1.024 271 E HN 0.450 nan 8.360 nan 0.000 0.470 272 L N -0.358 120.865 121.223 0.000 0.000 3.066 272 L HA 0.350 4.690 4.340 -0.000 0.000 0.265 272 L C 0.609 177.476 176.870 -0.006 0.000 1.232 272 L CA -0.379 54.452 54.840 -0.016 0.000 1.031 272 L CB 0.224 42.272 42.059 -0.018 0.000 1.379 272 L HN 0.187 nan 8.230 nan 0.000 0.563 273 R N 0.692 121.200 120.500 0.014 0.000 3.651 273 R HA -0.131 4.209 4.340 -0.000 0.000 0.292 273 R C -0.294 176.048 176.300 0.069 0.000 1.161 273 R CA 0.508 56.629 56.100 0.033 0.000 0.787 273 R CB -1.357 28.949 30.300 0.010 0.000 1.249 273 R HN 0.373 nan 8.270 nan 0.000 0.476 274 R N 0.421 120.961 120.500 0.065 0.000 2.460 274 R HA 0.367 4.707 4.340 -0.000 0.000 0.303 274 R C 0.083 176.437 176.300 0.090 0.000 0.968 274 R CA -0.836 55.310 56.100 0.077 0.000 0.889 274 R CB 1.928 32.251 30.300 0.039 0.000 1.123 274 R HN -0.146 nan 8.270 nan 0.000 0.455 275 V N 5.345 125.334 119.914 0.126 0.000 2.470 275 V HA 0.039 4.159 4.120 -0.000 0.000 0.276 275 V C 1.588 177.703 176.094 0.036 0.000 1.040 275 V CA 0.188 62.571 62.300 0.137 0.000 1.008 275 V CB 0.788 32.774 31.823 0.271 0.000 0.990 275 V HN 0.713 nan 8.190 nan 0.000 0.477 276 L N 3.505 124.746 121.223 0.029 0.000 2.202 276 L HA 0.262 4.602 4.340 -0.000 0.000 0.205 276 L C 1.076 177.933 176.870 -0.021 0.000 1.083 276 L CA 0.818 55.651 54.840 -0.012 0.000 0.790 276 L CB 0.043 42.101 42.059 -0.001 0.000 0.942 276 L HN 0.536 nan 8.230 nan 0.000 0.452 277 K N 0.425 120.836 120.400 0.018 0.000 2.588 277 K HA 0.515 4.835 4.320 -0.000 0.000 0.250 277 K C -1.202 175.427 176.600 0.047 0.000 0.972 277 K CA -0.443 55.853 56.287 0.016 0.000 0.821 277 K CB 1.894 34.397 32.500 0.005 0.000 1.249 277 K HN -0.043 nan 8.250 nan 0.000 0.442 278 A N 2.426 125.273 122.820 0.045 0.000 2.371 278 A HA 0.550 4.870 4.320 -0.000 0.000 0.257 278 A C 0.113 177.628 177.584 -0.115 0.000 1.089 278 A CA -0.061 51.922 52.037 -0.090 0.000 0.794 278 A CB 0.596 19.429 19.000 -0.277 0.000 1.029 278 A HN 0.779 nan 8.150 nan 0.000 0.488 279 A N 2.005 124.792 122.820 -0.055 0.000 2.785 279 A HA 0.305 4.625 4.320 -0.000 0.000 0.294 279 A C 0.901 178.421 177.584 -0.107 0.000 1.597 279 A CA 0.001 52.055 52.037 0.028 0.000 1.283 279 A CB -0.781 18.340 19.000 0.201 0.000 1.088 279 A HN 0.942 nan 8.150 nan 0.000 0.568 280 E N 1.078 121.168 120.200 -0.184 0.000 2.058 280 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 280 E C 1.959 178.406 176.600 -0.254 0.000 0.997 280 E CA 1.607 57.815 56.400 -0.320 0.000 0.801 280 E CB -0.043 29.607 29.700 -0.084 0.000 0.746 280 E HN 0.674 nan 8.360 nan 0.000 0.450 281 S N 0.115 115.764 115.700 -0.086 0.000 2.383 281 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 281 S C 1.753 176.359 174.600 0.011 0.000 1.026 281 S CA 0.970 59.151 58.200 -0.032 0.000 0.981 281 S CB -0.060 63.139 63.200 -0.001 0.000 0.818 281 S HN 0.235 nan 8.310 nan 0.000 0.472 282 E N 0.027 120.276 120.200 0.082 0.000 2.051 282 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 282 E C 1.955 178.736 176.600 0.302 0.000 0.991 282 E CA 1.166 57.694 56.400 0.213 0.000 0.799 282 E CB -0.280 29.624 29.700 0.339 0.000 0.748 282 E HN 0.656 nan 8.360 nan 0.000 0.449 283 H N 0.021 119.042 119.070 -0.081 0.000 2.290 283 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 283 H C 2.393 177.560 175.328 -0.268 0.000 1.087 283 H CA 1.358 57.183 56.048 -0.372 0.000 1.291 283 H CB 0.030 29.248 29.762 -0.907 0.000 1.369 283 H HN 0.029 nan 8.280 nan 0.000 0.492 284 V N 1.088 120.914 119.914 -0.147 0.000 2.295 284 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 284 V C 2.809 178.895 176.094 -0.012 0.000 1.049 284 V CA 1.650 63.914 62.300 -0.060 0.000 1.024 284 V CB -0.911 30.892 31.823 -0.033 0.000 0.648 284 V HN 0.497 nan 8.190 nan 0.000 0.447 285 A N -0.148 122.681 122.820 0.015 0.000 1.902 285 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 285 A C 2.405 180.023 177.584 0.056 0.000 1.181 285 A CA 2.137 54.195 52.037 0.036 0.000 0.623 285 A CB -0.787 18.238 19.000 0.040 0.000 0.818 285 A HN 0.579 nan 8.150 nan 0.000 0.443 286 A N -0.250 122.628 122.820 0.096 0.000 1.930 286 A HA -0.032 4.287 4.320 -0.000 0.000 0.217 286 A C 2.122 179.749 177.584 0.071 0.000 1.175 286 A CA 1.456 53.567 52.037 0.124 0.000 0.627 286 A CB -0.549 18.640 19.000 0.315 0.000 0.815 286 A HN 0.492 nan 8.150 nan 0.000 0.443 287 I N -0.519 120.041 120.570 -0.016 0.000 2.202 287 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 287 I C 2.418 178.537 176.117 0.004 0.000 1.091 287 I CA 1.019 62.279 61.300 -0.068 0.000 1.368 287 I CB -0.287 37.581 38.000 -0.221 0.000 1.058 287 I HN 0.285 nan 8.210 nan 0.000 0.410 288 L N 0.042 121.264 121.223 -0.003 0.000 2.017 288 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 288 L C 2.677 179.572 176.870 0.042 0.000 1.073 288 L CA 1.426 56.274 54.840 0.013 0.000 0.745 288 L CB -0.460 41.612 42.059 0.022 0.000 0.894 288 L HN 0.284 nan 8.230 nan 0.000 0.432 289 Q N -0.181 119.657 119.800 0.063 0.000 2.079 289 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 289 Q C 2.027 178.083 176.000 0.093 0.000 0.974 289 Q CA 1.731 57.576 55.803 0.071 0.000 0.840 289 Q CB -0.366 28.415 28.738 0.072 0.000 0.898 289 Q HN 0.443 nan 8.270 nan 0.000 0.430 290 F N -0.085 119.849 119.950 -0.027 0.000 2.069 290 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 290 F C 1.512 177.296 175.800 -0.027 0.000 1.113 290 F CA 1.469 59.447 58.000 -0.037 0.000 1.214 290 F CB -0.106 38.850 39.000 -0.073 0.000 0.978 290 F HN 0.100 nan 8.300 nan 0.000 0.474 291 L N 0.159 121.247 121.223 -0.225 0.000 2.046 291 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 291 L C 2.861 179.682 176.870 -0.081 0.000 1.077 291 L CA 1.138 55.812 54.840 -0.277 0.000 0.747 291 L CB -1.211 40.721 42.059 -0.212 0.000 0.896 291 L HN 0.312 nan 8.230 nan 0.000 0.432 292 A N -0.090 122.724 122.820 -0.009 0.000 1.858 292 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 292 A C 1.949 179.536 177.584 0.005 0.000 1.190 292 A CA 1.942 53.998 52.037 0.033 0.000 0.617 292 A CB -0.556 18.471 19.000 0.045 0.000 0.827 292 A HN 0.336 nan 8.150 nan 0.000 0.443 293 D N -0.181 120.208 120.400 -0.018 0.000 2.144 293 D HA -0.115 4.524 4.640 -0.000 0.000 0.199 293 D C 1.863 178.162 176.300 -0.002 0.000 0.984 293 D CA 1.193 55.195 54.000 0.003 0.000 0.834 293 D CB -0.224 40.586 40.800 0.017 0.000 0.955 293 D HN 0.418 nan 8.370 nan 0.000 0.465 294 E N 0.768 120.895 120.200 -0.122 0.000 2.152 294 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 294 E C 1.553 178.175 176.600 0.036 0.000 0.983 294 E CA 0.532 56.877 56.400 -0.090 0.000 0.818 294 E CB -0.164 29.337 29.700 -0.331 0.000 0.758 294 E HN 0.353 nan 8.360 nan 0.000 0.467 295 D N 0.905 121.321 120.400 0.026 0.000 2.117 295 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 295 D C 2.094 178.423 176.300 0.049 0.000 0.987 295 D CA 1.916 55.948 54.000 0.053 0.000 0.829 295 D CB -0.170 40.664 40.800 0.057 0.000 0.961 295 D HN 0.452 nan 8.370 nan 0.000 0.460 296 E N 0.711 120.945 120.200 0.057 0.000 2.031 296 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 296 E C 1.895 178.533 176.600 0.062 0.000 0.994 296 E CA 0.972 57.402 56.400 0.050 0.000 0.800 296 E CB -1.299 28.436 29.700 0.058 0.000 0.752 296 E HN 0.345 nan 8.360 nan 0.000 0.447 297 F N 1.893 121.833 119.950 -0.017 0.000 2.095 297 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 297 F C 2.595 178.390 175.800 -0.009 0.000 1.104 297 F CA 2.633 60.627 58.000 -0.011 0.000 1.232 297 F CB -0.006 38.986 39.000 -0.012 0.000 0.987 297 F HN 0.229 nan 8.300 nan 0.000 0.475 298 R N -0.364 120.188 120.500 0.087 0.000 2.120 298 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 298 R C 1.608 177.853 176.300 -0.092 0.000 1.123 298 R CA 1.945 58.046 56.100 0.001 0.000 0.975 298 R CB -1.365 28.980 30.300 0.074 0.000 0.866 298 R HN 0.238 nan 8.270 nan 0.000 0.446 299 T N 0.513 115.023 114.554 -0.074 0.000 3.007 299 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 299 T C 0.738 175.371 174.700 -0.112 0.000 1.107 299 T CA 1.503 63.559 62.100 -0.073 0.000 1.118 299 T CB -0.155 68.686 68.868 -0.044 0.000 0.889 299 T HN 0.637 nan 8.240 nan 0.000 0.506 300 E N 1.465 121.553 120.200 -0.187 0.000 2.001 300 E HA 0.583 4.933 4.350 -0.000 0.000 0.279 300 E C 0.134 176.571 176.600 -0.272 0.000 1.045 300 E CA -0.140 56.128 56.400 -0.221 0.000 0.833 300 E CB -0.511 29.029 29.700 -0.267 0.000 1.077 300 E HN 0.594 nan 8.360 nan 0.000 0.397 301 T N 0.000 114.452 114.554 -0.170 0.000 3.816 301 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 301 T CA 0.000 62.035 62.100 -0.108 0.000 1.349 301 T CB 0.000 68.819 68.868 -0.082 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658