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 1w24_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVLVLGDLH IPHRCNSLPA KFKKLLVPGK IQHILCTGNL CTKESYDYLK DATA SEQUENCE TLAGDVHIVR GDFDENLNYP EQKVVTVGQF KIGLIHGHQV IPXXDMASLA DATA SEQUENCE LLQRQFDVDI LISGHTHKFE AFEHENKFYI NPGSATGAYN ALETNIIPSF DATA SEQUENCE VLMDIQASTV VTYVYQLIGD DVKVERIEYK KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 L N 2.461 123.710 121.223 0.044 0.000 2.319 2 L HA 0.613 4.908 4.340 -0.075 0.000 0.280 2 L C -0.664 176.243 176.870 0.061 0.000 1.099 2 L CA -0.764 54.106 54.840 0.050 0.000 0.828 2 L CB 1.290 43.358 42.059 0.015 0.000 1.150 2 L HN 0.486 nan 8.230 nan 0.000 0.442 3 V N 4.933 124.895 119.914 0.079 0.000 2.444 3 V HA 0.299 4.374 4.120 -0.075 0.000 0.294 3 V C -0.213 175.920 176.094 0.066 0.000 1.022 3 V CA -0.619 61.733 62.300 0.087 0.000 0.850 3 V CB 2.102 33.969 31.823 0.073 0.000 0.992 3 V HN 0.437 nan 8.190 nan 0.000 0.426 4 L N 7.068 128.314 121.223 0.038 0.000 2.292 4 L HA 0.697 4.992 4.340 -0.075 0.000 0.284 4 L C -0.444 176.450 176.870 0.039 0.000 1.065 4 L CA 0.289 55.143 54.840 0.024 0.000 0.806 4 L CB 1.525 43.536 42.059 -0.079 0.000 1.175 4 L HN 0.444 nan 8.230 nan 0.000 0.431 5 V N 6.728 126.692 119.914 0.085 0.000 2.487 5 V HA 0.676 4.751 4.120 -0.075 0.000 0.298 5 V C -0.634 175.526 176.094 0.111 0.000 1.028 5 V CA -0.561 61.783 62.300 0.074 0.000 0.860 5 V CB 1.346 33.207 31.823 0.064 0.000 0.991 5 V HN 0.759 nan 8.190 nan 0.000 0.427 6 L N 2.925 124.197 121.223 0.082 0.000 2.720 6 L HA 1.156 5.451 4.340 -0.075 0.000 0.261 6 L C -0.170 176.756 176.870 0.093 0.000 1.046 6 L CA -0.656 54.247 54.840 0.106 0.000 0.886 6 L CB 1.014 43.121 42.059 0.079 0.000 1.493 6 L HN 0.858 nan 8.230 nan 0.000 0.407 7 G N -1.712 107.149 108.800 0.103 0.000 2.348 7 G HA2 0.448 4.363 3.960 -0.075 0.000 0.296 7 G HA3 0.448 4.363 3.960 -0.075 0.000 0.296 7 G C -1.472 173.461 174.900 0.055 0.000 1.258 7 G CA 0.033 45.189 45.100 0.093 0.000 0.868 7 G HN 0.834 nan 8.290 nan 0.000 0.488 8 D N -0.041 120.379 120.400 0.034 0.000 2.701 8 D HA -0.141 4.454 4.640 -0.075 0.000 0.235 8 D C 1.891 178.115 176.300 -0.128 0.000 1.155 8 D CA 0.976 54.924 54.000 -0.087 0.000 0.649 8 D CB -0.692 40.058 40.800 -0.084 0.000 1.050 8 D HN 0.388 nan 8.370 nan 0.000 0.425 9 L N -0.627 120.536 121.223 -0.100 0.000 2.109 9 L HA -0.090 4.205 4.340 -0.075 0.000 0.207 9 L C 1.004 177.895 176.870 0.035 0.000 1.086 9 L CA 0.799 55.629 54.840 -0.016 0.000 0.760 9 L CB -0.397 41.668 42.059 0.010 0.000 0.910 9 L HN 0.370 nan 8.230 nan 0.000 0.437 10 H N 0.096 119.171 119.070 0.009 0.000 2.692 10 H HA -0.100 4.411 4.556 -0.075 0.000 0.316 10 H C 0.060 175.392 175.328 0.007 0.000 1.176 10 H CA 0.479 56.526 56.048 -0.002 0.000 1.142 10 H CB -1.838 27.884 29.762 -0.067 0.000 1.475 10 H HN 0.310 nan 8.280 nan 0.000 0.423 11 I N 2.209 122.830 120.570 0.085 0.000 2.385 11 I HA 0.108 4.233 4.170 -0.075 0.000 0.294 11 I C -1.179 174.987 176.117 0.081 0.000 0.988 11 I CA -1.684 59.655 61.300 0.065 0.000 1.265 11 I CB 1.657 39.672 38.000 0.026 0.000 1.388 11 I HN -0.069 nan 8.210 nan 0.000 0.480 12 P HA 0.011 nan 4.420 nan 0.000 0.267 12 P C 1.009 178.362 177.300 0.088 0.000 1.289 12 P CA 0.548 63.690 63.100 0.070 0.000 0.866 12 P CB 0.026 31.759 31.700 0.055 0.000 1.309 13 H N 1.763 120.857 119.070 0.040 0.000 2.353 13 H HA 0.020 4.534 4.556 -0.070 0.000 0.300 13 H C 1.383 176.729 175.328 0.031 0.000 1.090 13 H CA 1.522 57.588 56.048 0.030 0.000 1.327 13 H CB 0.504 30.276 29.762 0.016 0.000 1.383 13 H HN 0.099 nan 8.280 nan 0.000 0.508 14 R N -1.295 119.199 120.500 -0.011 0.000 2.279 14 R HA 0.211 4.506 4.340 -0.075 0.000 0.195 14 R C 0.251 176.551 176.300 0.001 0.000 0.905 14 R CA 0.216 56.283 56.100 -0.055 0.000 1.044 14 R CB 0.990 31.090 30.300 -0.332 0.000 1.056 14 R HN 0.066 nan 8.270 nan 0.000 0.535 15 C N 0.680 119.989 119.300 0.016 0.000 3.173 15 C HA 0.240 4.655 4.460 -0.075 0.000 0.310 15 C C 0.735 175.730 174.990 0.008 0.000 1.306 15 C CA -1.128 57.899 59.018 0.014 0.000 1.426 15 C CB 2.071 29.822 27.740 0.018 0.000 1.800 15 C HN 0.492 nan 8.230 nan 0.000 0.470 16 N N 0.302 118.998 118.700 -0.007 0.000 2.368 16 N HA 0.034 4.729 4.740 -0.075 0.000 0.178 16 N C 0.152 175.641 175.510 -0.034 0.000 1.076 16 N CA 0.602 53.643 53.050 -0.015 0.000 0.889 16 N CB 0.737 39.214 38.487 -0.017 0.000 1.040 16 N HN 0.716 nan 8.380 nan 0.000 0.463 17 S N -0.323 115.351 115.700 -0.044 0.000 2.588 17 S HA 0.439 4.864 4.470 -0.075 0.000 0.269 17 S C -1.151 173.407 174.600 -0.071 0.000 1.157 17 S CA -0.887 57.266 58.200 -0.078 0.000 0.824 17 S CB 0.623 63.773 63.200 -0.083 0.000 1.126 17 S HN 0.088 nan 8.310 nan 0.000 0.464 18 L N 2.594 123.758 121.223 -0.099 0.000 2.461 18 L HA 0.341 4.636 4.340 -0.075 0.000 0.272 18 L C -1.941 174.895 176.870 -0.058 0.000 1.197 18 L CA -1.660 53.161 54.840 -0.031 0.000 0.836 18 L CB 0.148 42.208 42.059 0.001 0.000 1.105 18 L HN 0.565 nan 8.230 nan 0.000 0.477 19 P HA -0.057 nan 4.420 nan 0.000 0.266 19 P C 0.030 177.288 177.300 -0.069 0.000 1.193 19 P CA 0.114 63.105 63.100 -0.181 0.000 0.770 19 P CB 0.656 32.069 31.700 -0.478 0.000 0.836 20 A N 4.022 126.815 122.820 -0.045 0.000 1.933 20 A HA -0.210 4.065 4.320 -0.075 0.000 0.218 20 A C 1.857 179.478 177.584 0.063 0.000 1.175 20 A CA 1.501 53.541 52.037 0.005 0.000 0.628 20 A CB -0.887 18.111 19.000 -0.003 0.000 0.814 20 A HN 0.517 nan 8.150 nan 0.000 0.444 21 K N -1.294 119.149 120.400 0.071 0.000 2.211 21 K HA -0.075 4.200 4.320 -0.075 0.000 0.203 21 K C 1.605 178.415 176.600 0.350 0.000 1.050 21 K CA 1.069 57.452 56.287 0.160 0.000 0.945 21 K CB -0.292 32.291 32.500 0.137 0.000 0.732 21 K HN 0.453 nan 8.250 nan 0.000 0.451 22 F N 1.853 121.867 119.950 0.107 0.000 2.102 22 F HA -0.126 4.356 4.527 -0.076 0.000 0.298 22 F C 2.112 177.926 175.800 0.023 0.000 1.105 22 F CA 1.138 59.218 58.000 0.134 0.000 1.239 22 F CB -0.689 38.399 39.000 0.147 0.000 0.991 22 F HN -0.098 nan 8.300 nan 0.000 0.474 23 K N 0.132 120.659 120.400 0.212 0.000 2.152 23 K HA -0.202 4.073 4.320 -0.075 0.000 0.206 23 K C 2.083 178.737 176.600 0.089 0.000 1.048 23 K CA 1.270 57.629 56.287 0.119 0.000 0.933 23 K CB -0.167 32.368 32.500 0.057 0.000 0.721 23 K HN 0.089 nan 8.250 nan 0.000 0.447 24 K N 0.700 121.158 120.400 0.096 0.000 2.057 24 K HA -0.098 4.177 4.320 -0.075 0.000 0.207 24 K C 1.837 178.467 176.600 0.050 0.000 1.049 24 K CA 1.136 57.465 56.287 0.070 0.000 0.931 24 K CB 0.032 32.580 32.500 0.080 0.000 0.714 24 K HN 0.081 nan 8.250 nan 0.000 0.440 25 L N 0.611 121.871 121.223 0.062 0.000 2.156 25 L HA -0.032 4.263 4.340 -0.075 0.000 0.208 25 L C 0.542 177.367 176.870 -0.074 0.000 1.095 25 L CA 0.373 55.219 54.840 0.011 0.000 0.770 25 L CB -0.016 42.066 42.059 0.038 0.000 0.914 25 L HN 0.104 nan 8.230 nan 0.000 0.439 26 L N 1.740 122.904 121.223 -0.098 0.000 2.259 26 L HA 0.337 4.632 4.340 -0.075 0.000 0.288 26 L C -0.537 176.268 176.870 -0.109 0.000 1.051 26 L CA -0.463 54.272 54.840 -0.175 0.000 0.824 26 L CB 1.006 42.910 42.059 -0.258 0.000 1.206 26 L HN -0.124 nan 8.230 nan 0.000 0.429 27 V N 1.589 121.432 119.914 -0.119 0.000 3.007 27 V HA 0.714 4.789 4.120 -0.075 0.000 0.311 27 V C -2.650 173.375 176.094 -0.116 0.000 1.120 27 V CA -2.399 59.845 62.300 -0.093 0.000 0.980 27 V CB 1.703 33.493 31.823 -0.055 0.000 1.033 27 V HN 0.363 nan 8.190 nan 0.000 0.429 28 P HA 0.509 nan 4.420 nan 0.000 0.272 28 P C 0.950 178.195 177.300 -0.092 0.000 1.240 28 P CA 1.388 64.419 63.100 -0.115 0.000 0.791 28 P CB 0.915 32.555 31.700 -0.099 0.000 0.978 29 G N -0.004 108.740 108.800 -0.093 0.000 2.195 29 G HA2 -0.260 3.655 3.960 -0.075 0.000 0.246 29 G HA3 -0.260 3.655 3.960 -0.075 0.000 0.246 29 G C 1.030 175.886 174.900 -0.073 0.000 0.984 29 G CA 0.350 45.404 45.100 -0.075 0.000 0.633 29 G HN 0.527 nan 8.290 nan 0.000 0.525 30 K N -0.456 119.894 120.400 -0.083 0.000 2.172 30 K HA 0.352 4.627 4.320 -0.075 0.000 0.203 30 K C 1.041 177.593 176.600 -0.079 0.000 1.040 30 K CA 0.383 56.626 56.287 -0.073 0.000 0.974 30 K CB 0.353 32.808 32.500 -0.076 0.000 0.857 30 K HN 0.395 nan 8.250 nan 0.000 0.464 31 I N 2.015 122.524 120.570 -0.101 0.000 2.428 31 I HA -0.028 4.097 4.170 -0.075 0.000 0.289 31 I C 1.099 177.135 176.117 -0.134 0.000 1.019 31 I CA -0.106 61.133 61.300 -0.101 0.000 1.351 31 I CB 1.385 39.316 38.000 -0.116 0.000 1.412 31 I HN 0.052 nan 8.210 nan 0.000 0.513 32 Q N 3.688 123.391 119.800 -0.162 0.000 2.259 32 Q HA 0.189 4.484 4.340 -0.075 0.000 0.201 32 Q C -0.283 175.415 176.000 -0.503 0.000 0.938 32 Q CA 1.295 56.890 55.803 -0.348 0.000 0.872 32 Q CB 0.328 28.809 28.738 -0.428 0.000 0.971 32 Q HN 0.499 nan 8.270 nan 0.000 0.494 33 H N -1.335 117.730 119.070 -0.009 0.000 2.930 33 H HA 0.468 4.979 4.556 -0.076 0.000 0.371 33 H C -0.710 174.618 175.328 0.001 0.000 1.169 33 H CA -0.653 55.408 56.048 0.022 0.000 1.157 33 H CB 1.650 31.439 29.762 0.045 0.000 1.789 33 H HN -0.053 nan 8.280 nan 0.000 0.547 34 I N 3.422 124.076 120.570 0.139 0.000 2.466 34 I HA 0.227 4.352 4.170 -0.075 0.000 0.289 34 I C -0.521 175.654 176.117 0.097 0.000 1.026 34 I CA -0.544 60.785 61.300 0.049 0.000 1.078 34 I CB 1.987 39.957 38.000 -0.051 0.000 1.249 34 I HN 0.167 nan 8.210 nan 0.000 0.429 35 L N 6.260 127.519 121.223 0.059 0.000 2.298 35 L HA 0.480 4.775 4.340 -0.075 0.000 0.284 35 L C -0.634 176.256 176.870 0.034 0.000 1.013 35 L CA -0.486 54.382 54.840 0.047 0.000 0.824 35 L CB 1.710 43.763 42.059 -0.010 0.000 1.221 35 L HN 0.600 nan 8.230 nan 0.000 0.418 36 C N 2.408 121.731 119.300 0.038 0.000 2.319 36 C HA 0.356 4.771 4.460 -0.075 0.000 0.323 36 C C 1.717 176.745 174.990 0.062 0.000 1.277 36 C CA -0.194 58.848 59.018 0.040 0.000 1.517 36 C CB 0.879 28.632 27.740 0.021 0.000 2.206 36 C HN 0.992 nan 8.230 nan 0.000 0.486 37 T N 2.353 116.969 114.554 0.103 0.000 3.072 37 T HA 0.395 4.700 4.350 -0.075 0.000 0.266 37 T C 1.061 175.914 174.700 0.254 0.000 1.127 37 T CA 1.097 63.302 62.100 0.175 0.000 1.107 37 T CB -0.401 68.590 68.868 0.205 0.000 0.910 37 T HN 2.170 nan 8.240 nan 0.000 0.513 38 G N 1.447 110.341 108.800 0.157 0.000 2.526 38 G HA2 -0.025 3.890 3.960 -0.075 0.000 0.250 38 G HA3 -0.025 3.890 3.960 -0.075 0.000 0.250 38 G C -0.549 174.357 174.900 0.010 0.000 1.289 38 G CA -0.528 44.632 45.100 0.100 0.000 0.947 38 G HN 0.556 nan 8.290 nan 0.000 0.517 39 N N -0.669 117.972 118.700 -0.099 0.000 2.696 39 N HA -0.149 4.546 4.740 -0.075 0.000 0.256 39 N C 1.546 176.926 175.510 -0.216 0.000 1.031 39 N CA 1.126 54.037 53.050 -0.232 0.000 0.730 39 N CB -1.037 37.187 38.487 -0.438 0.000 0.894 39 N HN 0.737 nan 8.380 nan 0.000 0.544 40 L N -1.372 119.830 121.223 -0.035 0.000 1.976 40 L HA -0.166 4.129 4.340 -0.075 0.000 0.209 40 L C 1.681 178.557 176.870 0.012 0.000 1.071 40 L CA 1.587 56.443 54.840 0.025 0.000 0.746 40 L CB -0.092 42.046 42.059 0.132 0.000 0.890 40 L HN 0.454 nan 8.230 nan 0.000 0.432 41 C N -0.964 118.358 119.300 0.036 0.000 2.881 41 C HA 0.259 4.674 4.460 -0.075 0.000 0.290 41 C C 1.116 176.147 174.990 0.068 0.000 1.362 41 C CA -0.219 58.829 59.018 0.050 0.000 1.757 41 C CB -1.058 26.726 27.740 0.072 0.000 2.265 41 C HN 0.579 nan 8.230 nan 0.000 0.600 42 T N -3.113 111.491 114.554 0.083 0.000 2.831 42 T HA 0.299 4.604 4.350 -0.075 0.000 0.287 42 T C 0.857 175.630 174.700 0.122 0.000 1.070 42 T CA -0.481 61.665 62.100 0.077 0.000 1.010 42 T CB 1.306 70.211 68.868 0.063 0.000 1.264 42 T HN 0.061 nan 8.240 nan 0.000 0.532 43 K N 0.157 120.615 120.400 0.097 0.000 2.097 43 K HA -0.152 4.123 4.320 -0.075 0.000 0.206 43 K C 1.935 178.643 176.600 0.180 0.000 1.049 43 K CA 1.721 58.091 56.287 0.138 0.000 0.933 43 K CB -0.260 32.282 32.500 0.070 0.000 0.717 43 K HN 0.787 nan 8.250 nan 0.000 0.442 44 E N 0.082 120.355 120.200 0.122 0.000 2.160 44 E HA -0.163 4.142 4.350 -0.075 0.000 0.195 44 E C 1.485 178.163 176.600 0.131 0.000 0.991 44 E CA 1.343 57.807 56.400 0.106 0.000 0.810 44 E CB 0.085 29.825 29.700 0.066 0.000 0.742 44 E HN 0.227 nan 8.360 nan 0.000 0.466 45 S N -0.729 115.059 115.700 0.148 0.000 2.421 45 S HA -0.056 4.369 4.470 -0.075 0.000 0.224 45 S C 1.428 176.150 174.600 0.203 0.000 1.035 45 S CA 0.383 58.681 58.200 0.164 0.000 0.953 45 S CB -0.314 62.962 63.200 0.126 0.000 0.810 45 S HN 0.439 nan 8.310 nan 0.000 0.497 46 Y N 2.798 123.161 120.300 0.104 0.000 2.207 46 Y HA -0.199 4.316 4.550 -0.057 0.000 0.287 46 Y C 1.700 177.637 175.900 0.062 0.000 1.156 46 Y CA 1.716 59.868 58.100 0.086 0.000 1.182 46 Y CB -0.235 38.292 38.460 0.113 0.000 0.979 46 Y HN 0.170 nan 8.280 nan 0.000 0.521 47 D N -0.991 119.492 120.400 0.139 0.000 2.144 47 D HA -0.219 4.376 4.640 -0.075 0.000 0.200 47 D C 1.893 178.188 176.300 -0.009 0.000 0.978 47 D CA 1.445 55.476 54.000 0.051 0.000 0.833 47 D CB -0.769 40.101 40.800 0.118 0.000 0.961 47 D HN 0.565 nan 8.370 nan 0.000 0.470 48 Y N 1.491 121.753 120.300 -0.064 0.000 2.165 48 Y HA -0.207 4.296 4.550 -0.078 0.000 0.286 48 Y C 2.143 177.961 175.900 -0.137 0.000 1.155 48 Y CA 1.339 59.391 58.100 -0.081 0.000 1.164 48 Y CB -0.215 38.211 38.460 -0.055 0.000 0.978 48 Y HN -0.094 nan 8.280 nan 0.000 0.513 49 L N 0.176 121.220 121.223 -0.300 0.000 2.017 49 L HA -0.247 4.048 4.340 -0.075 0.000 0.208 49 L C 2.422 179.037 176.870 -0.426 0.000 1.073 49 L CA 1.411 55.996 54.840 -0.425 0.000 0.745 49 L CB -0.600 41.254 42.059 -0.341 0.000 0.894 49 L HN 0.126 nan 8.230 nan 0.000 0.432 50 K N -0.109 120.046 120.400 -0.409 0.000 2.362 50 K HA -0.113 4.162 4.320 -0.075 0.000 0.200 50 K C 2.091 178.551 176.600 -0.233 0.000 1.046 50 K CA 1.614 57.709 56.287 -0.321 0.000 0.952 50 K CB -0.500 31.826 32.500 -0.289 0.000 0.753 50 K HN 0.492 nan 8.250 nan 0.000 0.466 51 T N -1.565 112.839 114.554 -0.251 0.000 3.023 51 T HA 0.017 4.322 4.350 -0.075 0.000 0.266 51 T C 1.911 176.463 174.700 -0.247 0.000 1.093 51 T CA 0.490 62.465 62.100 -0.209 0.000 1.129 51 T CB -0.061 68.710 68.868 -0.161 0.000 0.899 51 T HN 0.080 nan 8.240 nan 0.000 0.491 52 L N 0.524 121.543 121.223 -0.341 0.000 2.307 52 L HA 0.523 4.818 4.340 -0.075 0.000 0.211 52 L C 1.196 177.930 176.870 -0.227 0.000 1.099 52 L CA 0.286 54.937 54.840 -0.316 0.000 0.816 52 L CB -0.231 41.574 42.059 -0.422 0.000 0.952 52 L HN 0.465 nan 8.230 nan 0.000 0.455 53 A N -1.305 121.386 122.820 -0.215 0.000 2.565 53 A HA 0.529 4.803 4.320 -0.075 0.000 0.298 53 A C 0.428 177.916 177.584 -0.159 0.000 1.062 53 A CA 0.017 51.952 52.037 -0.171 0.000 0.723 53 A CB 0.580 19.484 19.000 -0.160 0.000 1.282 53 A HN 0.078 nan 8.150 nan 0.000 0.400 54 G N 0.071 108.794 108.800 -0.128 0.000 2.408 54 G HA2 0.060 3.975 3.960 -0.075 0.000 0.217 54 G HA3 0.060 3.975 3.960 -0.075 0.000 0.217 54 G C 0.341 175.179 174.900 -0.103 0.000 1.150 54 G CA 1.237 46.272 45.100 -0.107 0.000 0.776 54 G HN 0.764 nan 8.290 nan 0.000 0.542 55 D N 0.696 121.047 120.400 -0.082 0.000 2.494 55 D HA 0.357 4.952 4.640 -0.075 0.000 0.217 55 D C -0.398 175.864 176.300 -0.064 0.000 1.153 55 D CA -0.257 53.719 54.000 -0.039 0.000 0.954 55 D CB 0.649 41.526 40.800 0.129 0.000 1.034 55 D HN -0.088 nan 8.370 nan 0.000 0.518 56 V N 5.028 124.825 119.914 -0.194 0.000 2.394 56 V HA 0.306 4.381 4.120 -0.075 0.000 0.282 56 V C -0.029 175.891 176.094 -0.291 0.000 1.031 56 V CA -0.706 61.487 62.300 -0.178 0.000 0.881 56 V CB 1.503 33.178 31.823 -0.247 0.000 0.982 56 V HN 0.506 nan 8.190 nan 0.000 0.451 57 H N 5.566 124.621 119.070 -0.025 0.000 2.589 57 H HA 0.593 5.104 4.556 -0.076 0.000 0.335 57 H C -0.816 174.464 175.328 -0.081 0.000 1.019 57 H CA -0.338 55.688 56.048 -0.037 0.000 1.213 57 H CB 2.092 31.838 29.762 -0.027 0.000 1.472 57 H HN 0.483 nan 8.280 nan 0.000 0.508 58 I N 2.804 123.321 120.570 -0.090 0.000 2.646 58 I HA 0.385 4.510 4.170 -0.075 0.000 0.299 58 I C 0.378 176.369 176.117 -0.210 0.000 1.036 58 I CA -1.309 59.861 61.300 -0.216 0.000 1.074 58 I CB 2.203 39.899 38.000 -0.506 0.000 1.258 58 I HN 0.231 nan 8.210 nan 0.000 0.430 59 V N 1.481 121.363 119.914 -0.053 0.000 2.994 59 V HA 0.593 4.668 4.120 -0.075 0.000 0.318 59 V C -0.114 176.082 176.094 0.169 0.000 1.085 59 V CA -1.112 61.228 62.300 0.066 0.000 0.998 59 V CB 1.700 33.596 31.823 0.121 0.000 1.063 59 V HN 0.816 nan 8.190 nan 0.000 0.447 60 R N 1.115 121.765 120.500 0.250 0.000 2.248 60 R HA 0.524 4.819 4.340 -0.075 0.000 0.328 60 R C 0.416 176.838 176.300 0.204 0.000 1.067 60 R CA 0.327 56.588 56.100 0.267 0.000 0.924 60 R CB 0.413 30.843 30.300 0.217 0.000 1.013 60 R HN 1.187 nan 8.270 nan 0.000 0.454 61 G N 1.806 110.630 108.800 0.041 0.000 2.562 61 G HA2 -0.031 3.884 3.960 -0.075 0.000 0.275 61 G HA3 -0.031 3.884 3.960 -0.075 0.000 0.275 61 G C 0.334 175.087 174.900 -0.245 0.000 1.196 61 G CA -0.494 44.427 45.100 -0.298 0.000 0.908 61 G HN 0.846 nan 8.290 nan 0.000 0.524 62 D N -1.026 119.068 120.400 -0.509 0.000 2.310 62 D HA -0.081 4.514 4.640 -0.075 0.000 0.212 62 D C 1.014 176.956 176.300 -0.596 0.000 0.965 62 D CA 0.833 54.416 54.000 -0.694 0.000 0.879 62 D CB -0.097 40.111 40.800 -0.988 0.000 0.921 62 D HN 0.280 nan 8.370 nan 0.000 0.510 63 F N 0.585 120.463 119.950 -0.120 0.000 2.661 63 F HA 0.226 4.710 4.527 -0.072 0.000 0.306 63 F C 0.500 176.267 175.800 -0.054 0.000 1.094 63 F CA -0.778 57.197 58.000 -0.042 0.000 1.254 63 F CB 0.299 39.346 39.000 0.079 0.000 1.040 63 F HN -0.319 nan 8.300 nan 0.000 0.562 64 D N 1.323 121.742 120.400 0.033 0.000 2.424 64 D HA 0.015 4.610 4.640 -0.075 0.000 0.244 64 D C 1.075 177.359 176.300 -0.028 0.000 1.134 64 D CA 0.397 54.407 54.000 0.017 0.000 0.881 64 D CB 1.100 41.920 40.800 0.034 0.000 1.191 64 D HN 0.389 nan 8.370 nan 0.000 0.445 65 E N 0.831 121.012 120.200 -0.032 0.000 2.086 65 E HA -0.107 4.198 4.350 -0.075 0.000 0.190 65 E C 0.609 177.127 176.600 -0.137 0.000 0.975 65 E CA 0.226 56.590 56.400 -0.060 0.000 0.813 65 E CB 0.165 29.846 29.700 -0.031 0.000 0.768 65 E HN 0.249 nan 8.360 nan 0.000 0.457 66 N N 1.535 120.098 118.700 -0.228 0.000 2.402 66 N HA -0.007 4.688 4.740 -0.075 0.000 0.259 66 N C -0.071 175.125 175.510 -0.524 0.000 1.167 66 N CA 0.177 52.980 53.050 -0.411 0.000 0.949 66 N CB 0.452 38.576 38.487 -0.605 0.000 1.212 66 N HN 0.076 nan 8.380 nan 0.000 0.493 67 L N 2.485 123.519 121.223 -0.315 0.000 2.653 67 L HA 0.184 4.479 4.340 -0.075 0.000 0.232 67 L C 1.000 177.758 176.870 -0.186 0.000 1.169 67 L CA -0.132 54.577 54.840 -0.218 0.000 0.951 67 L CB -0.170 41.814 42.059 -0.124 0.000 1.181 67 L HN 0.364 nan 8.230 nan 0.000 0.460 68 N N -0.949 117.587 118.700 -0.272 0.000 2.412 68 N HA -0.031 4.664 4.740 -0.075 0.000 0.184 68 N C 0.064 175.608 175.510 0.057 0.000 1.101 68 N CA 0.358 53.343 53.050 -0.108 0.000 0.881 68 N CB 0.163 38.595 38.487 -0.092 0.000 0.969 68 N HN 0.140 nan 8.380 nan 0.000 0.459 69 Y N 2.111 122.405 120.300 -0.009 0.000 2.411 69 Y HA 0.209 4.746 4.550 -0.020 0.000 0.333 69 Y C -1.575 174.346 175.900 0.034 0.000 1.186 69 Y CA -3.074 55.036 58.100 0.017 0.000 1.381 69 Y CB -0.517 37.959 38.460 0.026 0.000 1.273 69 Y HN 0.006 nan 8.280 nan 0.000 0.546 70 P HA 0.110 nan 4.420 nan 0.000 0.275 70 P C 0.077 177.468 177.300 0.152 0.000 1.228 70 P CA -0.226 62.959 63.100 0.143 0.000 0.786 70 P CB 1.201 32.973 31.700 0.120 0.000 0.927 71 E N 0.296 120.568 120.200 0.121 0.000 2.208 71 E HA -0.107 4.198 4.350 -0.075 0.000 0.193 71 E C 0.258 176.943 176.600 0.141 0.000 0.988 71 E CA 0.952 57.429 56.400 0.129 0.000 0.828 71 E CB 0.322 30.078 29.700 0.093 0.000 0.763 71 E HN 0.536 nan 8.360 nan 0.000 0.478 72 Q N -0.461 119.426 119.800 0.145 0.000 2.379 72 Q HA 0.483 4.778 4.340 -0.075 0.000 0.278 72 Q C -1.140 174.996 176.000 0.226 0.000 1.068 72 Q CA -0.599 55.349 55.803 0.243 0.000 0.816 72 Q CB 2.879 31.724 28.738 0.179 0.000 1.387 72 Q HN -0.185 nan 8.270 nan 0.000 0.413 73 K N 0.837 121.410 120.400 0.288 0.000 2.532 73 K HA 0.654 4.929 4.320 -0.075 0.000 0.265 73 K C -1.666 175.052 176.600 0.196 0.000 0.948 73 K CA -0.641 55.763 56.287 0.196 0.000 0.842 73 K CB 2.624 35.187 32.500 0.105 0.000 1.392 73 K HN 0.398 nan 8.250 nan 0.000 0.436 74 V N 2.526 122.519 119.914 0.131 0.000 2.540 74 V HA 0.506 4.581 4.120 -0.075 0.000 0.302 74 V C -0.687 175.383 176.094 -0.041 0.000 1.035 74 V CA -0.843 61.488 62.300 0.052 0.000 0.873 74 V CB 1.756 33.654 31.823 0.125 0.000 0.992 74 V HN 0.459 nan 8.190 nan 0.000 0.428 75 V N 3.028 122.866 119.914 -0.126 0.000 2.735 75 V HA 0.546 4.621 4.120 -0.075 0.000 0.310 75 V C -0.024 175.977 176.094 -0.156 0.000 1.061 75 V CA -0.390 61.780 62.300 -0.217 0.000 0.913 75 V CB 2.611 34.175 31.823 -0.433 0.000 1.005 75 V HN 0.910 nan 8.190 nan 0.000 0.428 76 T N 3.734 118.206 114.554 -0.136 0.000 2.770 76 T HA 0.599 4.904 4.350 -0.075 0.000 0.283 76 T C -0.599 174.032 174.700 -0.115 0.000 0.988 76 T CA -0.278 61.774 62.100 -0.080 0.000 0.957 76 T CB 1.281 70.125 68.868 -0.040 0.000 0.930 76 T HN 0.370 nan 8.240 nan 0.000 0.443 77 V N 3.681 123.555 119.914 -0.067 0.000 2.407 77 V HA 0.728 4.803 4.120 -0.075 0.000 0.291 77 V C 1.004 177.150 176.094 0.086 0.000 1.018 77 V CA 0.023 62.283 62.300 -0.067 0.000 0.842 77 V CB 0.682 32.429 31.823 -0.126 0.000 0.996 77 V HN 1.203 nan 8.190 nan 0.000 0.426 78 G N 4.660 113.507 108.800 0.078 0.000 2.583 78 G HA2 -0.264 3.651 3.960 -0.075 0.000 0.292 78 G HA3 -0.264 3.651 3.960 -0.075 0.000 0.292 78 G C 0.504 175.440 174.900 0.061 0.000 1.203 78 G CA 0.512 45.675 45.100 0.105 0.000 0.987 78 G HN 0.582 nan 8.290 nan 0.000 0.554 79 Q N 0.249 120.065 119.800 0.027 0.000 2.365 79 Q HA 0.307 4.602 4.340 -0.075 0.000 0.203 79 Q C 0.029 175.840 176.000 -0.314 0.000 0.929 79 Q CA 0.406 56.106 55.803 -0.172 0.000 0.948 79 Q CB 0.218 28.778 28.738 -0.297 0.000 1.043 79 Q HN 0.400 nan 8.270 nan 0.000 0.505 80 F N 1.124 121.059 119.950 -0.026 0.000 2.427 80 F HA 0.297 4.778 4.527 -0.076 0.000 0.346 80 F C 0.619 176.386 175.800 -0.055 0.000 1.120 80 F CA -0.779 57.204 58.000 -0.028 0.000 1.033 80 F CB 1.188 40.172 39.000 -0.026 0.000 1.126 80 F HN -0.404 nan 8.300 nan 0.000 0.462 81 K N 5.201 125.650 120.400 0.082 0.000 2.258 81 K HA 0.508 4.783 4.320 -0.075 0.000 0.284 81 K C -0.660 175.942 176.600 0.003 0.000 1.051 81 K CA -0.212 56.090 56.287 0.025 0.000 0.923 81 K CB 1.372 33.878 32.500 0.010 0.000 1.046 81 K HN 0.576 nan 8.250 nan 0.000 0.474 82 I N 1.772 122.303 120.570 -0.064 0.000 2.389 82 I HA 0.209 4.334 4.170 -0.075 0.000 0.288 82 I C 0.618 176.595 176.117 -0.233 0.000 0.999 82 I CA -0.745 60.471 61.300 -0.140 0.000 1.129 82 I CB 1.926 39.841 38.000 -0.143 0.000 1.288 82 I HN 0.606 nan 8.210 nan 0.000 0.444 83 G N 6.722 115.283 108.800 -0.399 0.000 2.420 83 G HA2 0.613 4.528 3.960 -0.075 0.000 0.284 83 G HA3 0.613 4.528 3.960 -0.075 0.000 0.284 83 G C -0.951 173.586 174.900 -0.604 0.000 1.177 83 G CA -0.392 44.239 45.100 -0.781 0.000 0.841 83 G HN 0.503 nan 8.290 nan 0.000 0.527 84 L N 2.283 123.206 121.223 -0.500 0.000 2.476 84 L HA 0.694 4.989 4.340 -0.075 0.000 0.269 84 L C -1.251 175.592 176.870 -0.045 0.000 0.965 84 L CA -0.790 53.926 54.840 -0.207 0.000 0.845 84 L CB 1.796 43.801 42.059 -0.090 0.000 1.259 84 L HN 0.558 nan 8.230 nan 0.000 0.403 85 I N 2.224 122.797 120.570 0.005 0.000 2.841 85 I HA 0.204 4.329 4.170 -0.075 0.000 0.298 85 I C 0.502 176.683 176.117 0.107 0.000 1.304 85 I CA -0.499 60.871 61.300 0.117 0.000 1.019 85 I CB 2.298 40.411 38.000 0.189 0.000 1.282 85 I HN 0.733 nan 8.210 nan 0.000 0.432 86 H N 5.388 124.493 119.070 0.059 0.000 2.387 86 H HA -0.028 4.487 4.556 -0.069 0.000 0.299 86 H C 1.210 176.598 175.328 0.100 0.000 1.090 86 H CA 2.201 58.322 56.048 0.121 0.000 1.332 86 H CB 0.524 30.440 29.762 0.256 0.000 1.386 86 H HN 0.931 nan 8.280 nan 0.000 0.516 87 G N 0.548 109.233 108.800 -0.192 0.000 2.195 87 G HA2 -0.275 3.640 3.960 -0.075 0.000 0.224 87 G HA3 -0.275 3.640 3.960 -0.075 0.000 0.224 87 G C 0.987 175.656 174.900 -0.385 0.000 0.990 87 G CA 0.413 45.382 45.100 -0.219 0.000 0.639 87 G HN 0.740 nan 8.290 nan 0.000 0.514 88 H N 0.269 119.097 119.070 -0.403 0.000 2.560 88 H HA 0.059 4.569 4.556 -0.078 0.000 0.283 88 H C 1.932 177.072 175.328 -0.314 0.000 1.028 88 H CA 1.503 57.096 56.048 -0.759 0.000 1.221 88 H CB 0.019 29.594 29.762 -0.313 0.000 1.363 88 H HN 0.489 nan 8.280 nan 0.000 0.594 89 Q N 1.027 120.570 119.800 -0.429 0.000 2.389 89 Q HA 0.133 4.428 4.340 -0.075 0.000 0.204 89 Q C 0.662 176.602 176.000 -0.100 0.000 0.944 89 Q CA 0.210 55.886 55.803 -0.211 0.000 0.908 89 Q CB 0.598 29.209 28.738 -0.212 0.000 1.002 89 Q HN 0.210 nan 8.270 nan 0.000 0.493 90 V N 1.936 121.792 119.914 -0.096 0.000 2.405 90 V HA 0.057 4.132 4.120 -0.075 0.000 0.264 90 V C 0.537 176.632 176.094 0.001 0.000 1.048 90 V CA -0.067 62.217 62.300 -0.025 0.000 0.966 90 V CB 0.403 32.227 31.823 0.001 0.000 1.015 90 V HN 0.305 nan 8.190 nan 0.000 0.477 91 I N 7.661 128.235 120.570 0.007 0.000 2.566 91 I HA 0.340 4.465 4.170 -0.075 0.000 0.286 91 I C -0.891 175.241 176.117 0.025 0.000 1.060 91 I CA 0.359 61.671 61.300 0.019 0.000 2.222 91 I CB -0.791 37.217 38.000 0.014 0.000 1.534 91 I HN 0.763 nan 8.210 nan 0.000 0.987 96 M N 3.856 123.362 119.600 -0.156 0.000 2.175 96 M HA 0.194 4.629 4.480 -0.075 0.000 0.264 96 M C 1.657 177.818 176.300 -0.233 0.000 1.063 96 M CA 2.374 57.515 55.300 -0.265 0.000 1.119 96 M CB -0.333 32.030 32.600 -0.395 0.000 1.377 96 M HN 0.469 nan 8.290 nan 0.000 0.415 97 A N -1.004 121.735 122.820 -0.136 0.000 1.883 97 A HA -0.152 4.123 4.320 -0.075 0.000 0.217 97 A C 2.281 179.850 177.584 -0.025 0.000 1.186 97 A CA 2.287 54.287 52.037 -0.062 0.000 0.624 97 A CB -1.233 17.749 19.000 -0.030 0.000 0.822 97 A HN 0.564 nan 8.150 nan 0.000 0.444 98 S N -0.281 115.407 115.700 -0.021 0.000 2.368 98 S HA -0.088 4.336 4.470 -0.075 0.000 0.225 98 S C 1.831 176.455 174.600 0.040 0.000 1.030 98 S CA 1.395 59.602 58.200 0.011 0.000 0.999 98 S CB -0.430 62.775 63.200 0.009 0.000 0.844 98 S HN 0.498 nan 8.310 nan 0.000 0.459 99 L N 0.888 122.124 121.223 0.023 0.000 2.056 99 L HA -0.118 4.177 4.340 -0.075 0.000 0.207 99 L C 2.751 179.743 176.870 0.203 0.000 1.078 99 L CA 1.180 56.078 54.840 0.097 0.000 0.749 99 L CB -0.660 41.407 42.059 0.013 0.000 0.901 99 L HN 0.332 nan 8.230 nan 0.000 0.433 100 A N 0.013 122.891 122.820 0.098 0.000 1.972 100 A HA -0.151 4.124 4.320 -0.075 0.000 0.219 100 A C 2.213 179.912 177.584 0.191 0.000 1.169 100 A CA 1.247 53.413 52.037 0.216 0.000 0.635 100 A CB -0.565 18.529 19.000 0.157 0.000 0.810 100 A HN 0.376 nan 8.150 nan 0.000 0.446 101 L N -0.818 120.480 121.223 0.126 0.000 2.093 101 L HA -0.150 4.145 4.340 -0.075 0.000 0.208 101 L C 2.491 179.435 176.870 0.125 0.000 1.085 101 L CA 0.871 55.773 54.840 0.103 0.000 0.755 101 L CB -0.501 41.596 42.059 0.064 0.000 0.904 101 L HN 0.369 nan 8.230 nan 0.000 0.435 102 L N -0.758 120.563 121.223 0.163 0.000 2.056 102 L HA -0.189 4.106 4.340 -0.075 0.000 0.207 102 L C 2.798 179.868 176.870 0.333 0.000 1.078 102 L CA 0.952 55.935 54.840 0.239 0.000 0.749 102 L CB -0.651 41.580 42.059 0.286 0.000 0.901 102 L HN 0.357 nan 8.230 nan 0.000 0.433 103 Q N 0.917 120.874 119.800 0.261 0.000 2.077 103 Q HA -0.249 4.046 4.340 -0.075 0.000 0.206 103 Q C 2.295 178.405 176.000 0.183 0.000 0.989 103 Q CA 1.802 57.710 55.803 0.174 0.000 0.853 103 Q CB -0.122 28.693 28.738 0.128 0.000 0.907 103 Q HN 0.434 nan 8.270 nan 0.000 0.418 104 R N 0.127 120.727 120.500 0.167 0.000 2.081 104 R HA -0.167 4.128 4.340 -0.075 0.000 0.235 104 R C 2.446 178.807 176.300 0.102 0.000 1.131 104 R CA 1.611 57.785 56.100 0.122 0.000 0.960 104 R CB -0.409 29.953 30.300 0.104 0.000 0.856 104 R HN 0.493 nan 8.270 nan 0.000 0.436 105 Q N 0.089 119.946 119.800 0.095 0.000 2.030 105 Q HA -0.197 4.098 4.340 -0.075 0.000 0.204 105 Q C 1.821 177.820 176.000 -0.002 0.000 0.986 105 Q CA 1.779 57.586 55.803 0.008 0.000 0.843 105 Q CB -0.132 28.568 28.738 -0.064 0.000 0.904 105 Q HN 0.225 nan 8.270 nan 0.000 0.420 106 F N 0.968 120.920 119.950 0.003 0.000 2.234 106 F HA -0.098 4.382 4.527 -0.078 0.000 0.299 106 F C 0.670 176.466 175.800 -0.007 0.000 1.087 106 F CA 1.358 59.353 58.000 -0.007 0.000 1.340 106 F CB -0.004 38.984 39.000 -0.020 0.000 1.031 106 F HN 0.216 nan 8.300 nan 0.000 0.500 107 D N 0.280 120.790 120.400 0.184 0.000 2.737 107 D HA -0.151 4.444 4.640 -0.075 0.000 0.238 107 D C -0.668 175.683 176.300 0.084 0.000 1.157 107 D CA 0.714 54.779 54.000 0.108 0.000 0.694 107 D CB -0.814 40.029 40.800 0.072 0.000 1.021 107 D HN 0.114 nan 8.370 nan 0.000 0.420 108 V N -2.543 117.404 119.914 0.056 0.000 3.046 108 V HA 0.621 4.696 4.120 -0.075 0.000 0.316 108 V C 1.191 177.271 176.094 -0.024 0.000 1.104 108 V CA -0.526 61.771 62.300 -0.005 0.000 1.006 108 V CB 2.140 33.905 31.823 -0.096 0.000 1.058 108 V HN -0.070 nan 8.190 nan 0.000 0.440 109 D N 0.780 121.188 120.400 0.014 0.000 2.213 109 D HA 0.211 4.806 4.640 -0.075 0.000 0.205 109 D C 0.454 176.735 176.300 -0.031 0.000 0.961 109 D CA 1.576 55.627 54.000 0.084 0.000 0.853 109 D CB 0.583 41.537 40.800 0.256 0.000 0.967 109 D HN 0.529 nan 8.370 nan 0.000 0.496 110 I N 1.270 121.776 120.570 -0.106 0.000 2.499 110 I HA 0.191 4.316 4.170 -0.075 0.000 0.288 110 I C -1.141 174.760 176.117 -0.360 0.000 1.048 110 I CA -1.005 60.145 61.300 -0.249 0.000 1.062 110 I CB 2.802 40.716 38.000 -0.143 0.000 1.238 110 I HN -0.221 nan 8.210 nan 0.000 0.426 111 L N 8.047 128.948 121.223 -0.537 0.000 2.287 111 L HA 0.584 4.879 4.340 -0.075 0.000 0.287 111 L C -0.717 175.944 176.870 -0.349 0.000 1.022 111 L CA -0.081 54.469 54.840 -0.483 0.000 0.814 111 L CB 0.942 42.709 42.059 -0.486 0.000 1.217 111 L HN 0.378 nan 8.230 nan 0.000 0.420 112 I N 4.862 125.264 120.570 -0.281 0.000 2.339 112 I HA 0.537 4.662 4.170 -0.075 0.000 0.290 112 I C -0.015 176.034 176.117 -0.113 0.000 0.994 112 I CA -0.202 60.996 61.300 -0.170 0.000 1.191 112 I CB 1.393 39.316 38.000 -0.129 0.000 1.343 112 I HN 0.765 nan 8.210 nan 0.000 0.458 113 S N 3.595 119.263 115.700 -0.052 0.000 2.651 113 S HA 0.903 5.328 4.470 -0.075 0.000 0.279 113 S C -0.321 174.290 174.600 0.019 0.000 1.148 113 S CA -0.545 57.647 58.200 -0.013 0.000 0.837 113 S CB 2.120 65.316 63.200 -0.006 0.000 1.138 113 S HN 0.690 nan 8.310 nan 0.000 0.478 114 G N -0.664 108.131 108.800 -0.008 0.000 3.356 114 G HA2 0.531 4.446 3.960 -0.075 0.000 0.178 114 G HA3 0.531 4.446 3.960 -0.075 0.000 0.178 114 G C 0.220 175.137 174.900 0.028 0.000 1.130 114 G CA 0.673 45.791 45.100 0.031 0.000 0.800 114 G HN 1.714 nan 8.290 nan 0.000 0.669 115 H N -1.941 117.065 119.070 -0.106 0.000 4.726 115 H HA -0.330 4.181 4.556 -0.075 0.000 0.088 115 H C 1.874 177.305 175.328 0.172 0.000 0.592 115 H CA 3.675 59.708 56.048 -0.024 0.000 1.105 115 H CB -1.614 28.008 29.762 -0.234 0.000 0.472 115 H HN 0.834 nan 8.280 nan 0.000 0.732 116 T N -2.640 111.907 114.554 -0.013 0.000 3.023 116 T HA -0.032 4.273 4.350 -0.075 0.000 0.266 116 T C 0.996 175.745 174.700 0.082 0.000 1.093 116 T CA 1.335 63.388 62.100 -0.079 0.000 1.129 116 T CB -0.464 68.399 68.868 -0.008 0.000 0.899 116 T HN 0.858 nan 8.240 nan 0.000 0.491 117 H N 0.783 119.868 119.070 0.024 0.000 2.992 117 H HA -0.140 4.370 4.556 -0.077 0.000 0.266 117 H C -0.018 175.357 175.328 0.079 0.000 1.200 117 H CA 0.845 56.939 56.048 0.076 0.000 1.135 117 H CB -1.418 28.381 29.762 0.062 0.000 1.282 117 H HN 0.674 nan 8.280 nan 0.000 0.351 118 K N 1.015 121.511 120.400 0.161 0.000 2.541 118 K HA 0.399 4.674 4.320 -0.075 0.000 0.250 118 K C -0.002 176.627 176.600 0.048 0.000 0.950 118 K CA -0.945 55.395 56.287 0.088 0.000 0.805 118 K CB 1.187 33.686 32.500 -0.001 0.000 1.166 118 K HN 0.093 nan 8.250 nan 0.000 0.430 119 F N 1.846 121.844 119.950 0.080 0.000 2.496 119 F HA 0.421 4.902 4.527 -0.076 0.000 0.344 119 F C -0.582 175.259 175.800 0.067 0.000 1.155 119 F CA 0.137 58.178 58.000 0.068 0.000 1.302 119 F CB 0.735 39.772 39.000 0.062 0.000 1.159 119 F HN 0.491 nan 8.300 nan 0.000 0.595 120 E N 2.197 122.493 120.200 0.161 0.000 2.383 120 E HA 0.659 4.964 4.350 -0.075 0.000 0.275 120 E C -1.567 175.158 176.600 0.208 0.000 0.918 120 E CA -1.120 55.346 56.400 0.109 0.000 0.764 120 E CB 1.944 31.749 29.700 0.174 0.000 1.252 120 E HN 0.893 nan 8.360 nan 0.000 0.449 121 A N 2.298 125.236 122.820 0.197 0.000 2.550 121 A HA 0.630 4.904 4.320 -0.075 0.000 0.282 121 A C -1.312 176.225 177.584 -0.078 0.000 1.071 121 A CA -0.792 51.174 52.037 -0.118 0.000 0.838 121 A CB 0.004 19.061 19.000 0.096 0.000 1.361 121 A HN 0.545 nan 8.150 nan 0.000 0.408 122 F N -0.416 119.259 119.950 -0.459 0.000 2.713 122 F HA 0.796 5.278 4.527 -0.075 0.000 0.311 122 F C -0.731 175.017 175.800 -0.087 0.000 1.141 122 F CA -0.867 57.061 58.000 -0.120 0.000 0.939 122 F CB 1.079 40.056 39.000 -0.038 0.000 1.325 122 F HN 0.460 nan 8.300 nan 0.000 0.453 123 E N 0.650 121.143 120.200 0.489 0.000 2.191 123 E HA 0.411 4.716 4.350 -0.075 0.000 0.278 123 E C -1.860 175.089 176.600 0.583 0.000 0.972 123 E CA -0.684 56.032 56.400 0.528 0.000 0.804 123 E CB 1.056 31.105 29.700 0.582 0.000 1.110 123 E HN 0.815 nan 8.360 nan 0.000 0.394 124 H N 3.175 122.510 119.070 0.442 0.000 2.934 124 H HA 0.166 4.677 4.556 -0.075 0.000 0.340 124 H C -1.007 174.502 175.328 0.301 0.000 1.008 124 H CA -0.296 55.953 56.048 0.334 0.000 1.317 124 H CB 0.694 30.606 29.762 0.250 0.000 1.670 124 H HN 0.738 nan 8.280 nan 0.000 0.516 125 E N 4.386 124.451 120.200 -0.224 0.000 2.360 125 E HA -0.391 3.914 4.350 -0.075 0.000 0.238 125 E C -0.401 176.272 176.600 0.121 0.000 1.186 125 E CA 0.658 57.019 56.400 -0.065 0.000 0.719 125 E CB -1.140 28.526 29.700 -0.055 0.000 1.236 125 E HN 0.945 nan 8.360 nan 0.000 0.386 126 N N -1.711 117.108 118.700 0.197 0.000 2.782 126 N HA -0.162 4.533 4.740 -0.075 0.000 0.251 126 N C -0.257 175.477 175.510 0.373 0.000 1.101 126 N CA 1.643 54.860 53.050 0.279 0.000 0.764 126 N CB -0.556 38.026 38.487 0.159 0.000 1.122 126 N HN 0.265 nan 8.380 nan 0.000 0.561 127 K N -0.380 120.214 120.400 0.323 0.000 2.340 127 K HA 0.636 4.911 4.320 -0.075 0.000 0.244 127 K C -0.866 175.724 176.600 -0.017 0.000 0.973 127 K CA -0.448 55.928 56.287 0.148 0.000 0.828 127 K CB 1.522 34.071 32.500 0.081 0.000 1.226 127 K HN 0.091 nan 8.250 nan 0.000 0.437 128 F N 1.645 121.189 119.950 -0.676 0.000 2.480 128 F HA 0.487 4.969 4.527 -0.075 0.000 0.329 128 F C -1.084 174.239 175.800 -0.795 0.000 1.091 128 F CA -0.482 57.059 58.000 -0.765 0.000 0.972 128 F CB 0.917 39.193 39.000 -1.207 0.000 1.150 128 F HN 0.422 nan 8.300 nan 0.000 0.467 129 Y N 5.953 125.542 120.300 -1.184 0.000 2.373 129 Y HA 0.607 5.111 4.550 -0.076 0.000 0.336 129 Y C -0.656 174.617 175.900 -1.044 0.000 0.979 129 Y CA -0.789 56.712 58.100 -0.999 0.000 1.080 129 Y CB 1.758 39.446 38.460 -1.286 0.000 1.190 129 Y HN 0.304 nan 8.280 nan 0.000 0.446 130 I N 3.521 123.815 120.570 -0.460 0.000 2.582 130 I HA 0.355 4.480 4.170 -0.075 0.000 0.292 130 I C -1.085 174.970 176.117 -0.103 0.000 1.066 130 I CA -0.878 60.255 61.300 -0.278 0.000 1.053 130 I CB 2.124 40.017 38.000 -0.179 0.000 1.241 130 I HN 0.545 nan 8.210 nan 0.000 0.421 131 N N 7.687 126.390 118.700 0.004 0.000 2.461 131 N HA 0.377 5.072 4.740 -0.075 0.000 0.284 131 N C -2.371 173.230 175.510 0.153 0.000 1.049 131 N CA -2.093 50.999 53.050 0.070 0.000 0.889 131 N CB 2.818 41.352 38.487 0.079 0.000 1.365 131 N HN 0.205 nan 8.380 nan 0.000 0.499 132 P HA 0.139 nan 4.420 nan 0.000 0.245 132 P C 0.758 178.194 177.300 0.227 0.000 1.212 132 P CA 0.693 63.899 63.100 0.176 0.000 0.774 132 P CB 0.112 31.903 31.700 0.151 0.000 0.999 133 G N 0.363 109.295 108.800 0.220 0.000 2.598 133 G HA2 -0.210 3.705 3.960 -0.075 0.000 0.244 133 G HA3 -0.210 3.705 3.960 -0.075 0.000 0.244 133 G C -0.613 174.374 174.900 0.145 0.000 1.302 133 G CA -0.059 45.170 45.100 0.215 0.000 0.903 133 G HN 0.456 nan 8.290 nan 0.000 0.575 134 S N -0.109 115.653 115.700 0.102 0.000 2.456 134 S HA 0.670 5.095 4.470 -0.075 0.000 0.316 134 S C 1.326 176.012 174.600 0.144 0.000 1.089 134 S CA 0.533 58.731 58.200 -0.003 0.000 1.101 134 S CB 1.143 64.204 63.200 -0.232 0.000 0.995 134 S HN 2.102 nan 8.310 nan 0.000 0.468 135 A N 3.703 126.633 122.820 0.183 0.000 1.978 135 A HA -0.050 4.225 4.320 -0.075 0.000 0.220 135 A C 2.007 179.776 177.584 0.307 0.000 1.170 135 A CA 2.156 54.395 52.037 0.336 0.000 0.636 135 A CB -1.056 18.097 19.000 0.255 0.000 0.810 135 A HN 1.008 nan 8.150 nan 0.000 0.448 136 T N -4.551 110.085 114.554 0.137 0.000 3.060 136 T HA 0.404 4.709 4.350 -0.075 0.000 0.249 136 T C 1.345 176.069 174.700 0.039 0.000 1.079 136 T CA 0.961 63.098 62.100 0.062 0.000 1.013 136 T CB 0.024 68.913 68.868 0.035 0.000 0.975 136 T HN 1.641 nan 8.240 nan 0.000 0.518 137 G N 1.886 110.726 108.800 0.067 0.000 2.225 137 G HA2 -0.075 3.840 3.960 -0.075 0.000 0.267 137 G HA3 -0.075 3.840 3.960 -0.075 0.000 0.267 137 G C 0.362 175.309 174.900 0.078 0.000 1.024 137 G CA -0.029 45.115 45.100 0.073 0.000 0.784 137 G HN 1.236 nan 8.290 nan 0.000 0.507 138 A N -0.282 122.566 122.820 0.047 0.000 2.587 138 A HA 0.455 4.730 4.320 -0.075 0.000 0.235 138 A C 0.745 178.410 177.584 0.134 0.000 1.044 138 A CA 0.541 52.599 52.037 0.036 0.000 0.754 138 A CB -0.075 18.930 19.000 0.009 0.000 0.968 138 A HN 1.843 nan 8.150 nan 0.000 0.509 139 Y N 1.057 121.412 120.300 0.092 0.000 2.607 139 Y HA 0.360 4.865 4.550 -0.074 0.000 0.348 139 Y C 0.230 176.115 175.900 -0.024 0.000 1.261 139 Y CA -0.135 57.986 58.100 0.036 0.000 1.480 139 Y CB 0.410 38.851 38.460 -0.032 0.000 1.358 139 Y HN 0.666 nan 8.280 nan 0.000 0.630 140 N N 1.717 120.471 118.700 0.091 0.000 2.571 140 N HA 0.447 5.142 4.740 -0.075 0.000 0.286 140 N C -0.322 175.189 175.510 0.000 0.000 1.138 140 N CA 0.405 53.340 53.050 -0.192 0.000 0.859 140 N CB 1.415 39.496 38.487 -0.677 0.000 1.414 140 N HN 1.333 nan 8.380 nan 0.000 0.529 141 A N 2.489 125.365 122.820 0.095 0.000 5.308 141 A HA -0.278 3.997 4.320 -0.075 0.000 0.321 141 A C 0.171 177.782 177.584 0.046 0.000 1.849 141 A CA 1.537 53.615 52.037 0.069 0.000 0.713 141 A CB -1.492 17.522 19.000 0.022 0.000 1.360 141 A HN 0.650 nan 8.150 nan 0.000 0.384 142 L N 0.393 121.624 121.223 0.012 0.000 2.965 142 L HA 0.236 4.531 4.340 -0.075 0.000 0.254 142 L C 0.287 177.158 176.870 0.001 0.000 1.220 142 L CA -0.418 54.421 54.840 -0.002 0.000 1.023 142 L CB 0.124 42.178 42.059 -0.009 0.000 1.355 142 L HN 0.490 nan 8.230 nan 0.000 0.545 143 E N 0.233 120.435 120.200 0.002 0.000 2.404 143 E HA 0.000 4.305 4.350 -0.075 0.000 0.261 143 E C 0.766 177.377 176.600 0.017 0.000 1.074 143 E CA 0.247 56.645 56.400 -0.003 0.000 0.917 143 E CB 1.886 31.570 29.700 -0.026 0.000 0.965 143 E HN -0.007 nan 8.360 nan 0.000 0.433 144 T N 1.386 115.948 114.554 0.014 0.000 3.115 144 T HA 0.020 4.325 4.350 -0.075 0.000 0.235 144 T C 0.388 175.108 174.700 0.032 0.000 0.999 144 T CA 0.090 62.202 62.100 0.018 0.000 1.276 144 T CB 0.201 69.073 68.868 0.007 0.000 0.967 144 T HN 0.286 nan 8.240 nan 0.000 0.420 145 N N 2.358 121.076 118.700 0.031 0.000 3.083 145 N HA 0.294 4.989 4.740 -0.075 0.000 0.260 145 N C -1.084 174.463 175.510 0.060 0.000 1.163 145 N CA 0.030 53.103 53.050 0.039 0.000 1.060 145 N CB 0.331 38.836 38.487 0.029 0.000 1.345 145 N HN 0.501 nan 8.380 nan 0.000 0.515 146 I N 2.207 122.822 120.570 0.076 0.000 2.304 146 I HA 0.297 4.422 4.170 -0.075 0.000 0.291 146 I C 0.151 176.331 176.117 0.105 0.000 1.018 146 I CA -0.474 60.889 61.300 0.106 0.000 1.260 146 I CB 0.829 38.911 38.000 0.137 0.000 1.390 146 I HN 0.083 nan 8.210 nan 0.000 0.475 147 I N 8.941 129.588 120.570 0.128 0.000 2.377 147 I HA 0.345 4.470 4.170 -0.075 0.000 0.293 147 I C -2.183 174.028 176.117 0.158 0.000 0.987 147 I CA -2.023 59.353 61.300 0.128 0.000 1.185 147 I CB 1.403 39.497 38.000 0.156 0.000 1.341 147 I HN 0.299 nan 8.210 nan 0.000 0.455 148 P HA 0.097 nan 4.420 nan 0.000 0.264 148 P C -1.065 176.477 177.300 0.404 0.000 1.193 148 P CA -0.015 63.191 63.100 0.177 0.000 0.763 148 P CB 0.514 32.156 31.700 -0.097 0.000 0.810 149 S N 2.246 118.233 115.700 0.477 0.000 2.579 149 S HA 0.880 5.305 4.470 -0.075 0.000 0.272 149 S C -0.987 173.798 174.600 0.308 0.000 1.141 149 S CA -0.797 57.624 58.200 0.367 0.000 0.843 149 S CB 1.389 64.710 63.200 0.201 0.000 1.122 149 S HN 0.393 nan 8.310 nan 0.000 0.468 150 F N -1.158 118.776 119.950 -0.028 0.000 2.715 150 F HA 0.923 5.406 4.527 -0.075 0.000 0.318 150 F C -1.824 173.966 175.800 -0.016 0.000 1.141 150 F CA -1.303 56.657 58.000 -0.067 0.000 0.950 150 F CB 0.903 39.786 39.000 -0.196 0.000 1.374 150 F HN 0.520 nan 8.300 nan 0.000 0.477 151 V N 2.176 122.218 119.914 0.214 0.000 2.680 151 V HA 0.626 4.701 4.120 -0.075 0.000 0.309 151 V C -1.346 174.905 176.094 0.262 0.000 1.052 151 V CA -0.698 61.686 62.300 0.139 0.000 0.908 151 V CB 1.876 33.755 31.823 0.094 0.000 1.001 151 V HN 0.815 nan 8.190 nan 0.000 0.431 152 L N 5.499 126.888 121.223 0.277 0.000 2.362 152 L HA 0.713 5.008 4.340 -0.075 0.000 0.275 152 L C -0.512 176.502 176.870 0.240 0.000 0.998 152 L CA -0.066 54.943 54.840 0.283 0.000 0.820 152 L CB 1.680 43.965 42.059 0.376 0.000 1.270 152 L HN 0.637 nan 8.230 nan 0.000 0.415 153 M N 3.731 123.415 119.600 0.139 0.000 2.436 153 M HA 0.408 4.843 4.480 -0.075 0.000 0.331 153 M C -1.124 175.226 176.300 0.083 0.000 1.135 153 M CA -0.618 54.714 55.300 0.052 0.000 0.987 153 M CB 1.870 34.446 32.600 -0.040 0.000 1.687 153 M HN 0.459 nan 8.290 nan 0.000 0.445 154 D N 3.491 123.930 120.400 0.064 0.000 2.425 154 D HA 0.518 5.113 4.640 -0.075 0.000 0.240 154 D C -1.455 174.836 176.300 -0.015 0.000 1.080 154 D CA -0.221 53.822 54.000 0.072 0.000 0.836 154 D CB 1.178 42.075 40.800 0.162 0.000 1.125 154 D HN 0.537 nan 8.370 nan 0.000 0.525 155 I N 3.024 123.587 120.570 -0.012 0.000 2.378 155 I HA 0.284 4.409 4.170 -0.075 0.000 0.291 155 I C -0.180 175.975 176.117 0.063 0.000 0.992 155 I CA -0.519 60.761 61.300 -0.034 0.000 1.154 155 I CB 1.858 39.817 38.000 -0.070 0.000 1.315 155 I HN 0.198 nan 8.210 nan 0.000 0.448 156 Q N 5.868 125.729 119.800 0.102 0.000 2.406 156 Q HA 0.518 4.813 4.340 -0.075 0.000 0.244 156 Q C -0.177 175.895 176.000 0.121 0.000 0.884 156 Q CA 0.102 55.963 55.803 0.097 0.000 0.813 156 Q CB 1.736 30.511 28.738 0.061 0.000 1.368 156 Q HN 0.938 nan 8.270 nan 0.000 0.439 157 A N 2.210 125.097 122.820 0.111 0.000 5.277 157 A HA -0.260 4.015 4.320 -0.075 0.000 0.304 157 A C 0.511 178.150 177.584 0.091 0.000 1.976 157 A CA 1.395 53.473 52.037 0.069 0.000 0.715 157 A CB -1.941 17.079 19.000 0.033 0.000 1.275 157 A HN 0.741 nan 8.150 nan 0.000 0.367 158 S N 0.754 116.476 115.700 0.038 0.000 2.582 158 S HA 0.420 4.845 4.470 -0.075 0.000 0.234 158 S C 0.063 174.785 174.600 0.203 0.000 0.961 158 S CA 0.815 58.996 58.200 -0.031 0.000 0.953 158 S CB -0.028 63.087 63.200 -0.141 0.000 0.800 158 S HN 0.851 nan 8.310 nan 0.000 0.471 159 T N 1.704 116.417 114.554 0.265 0.000 2.797 159 T HA 0.533 4.838 4.350 -0.075 0.000 0.279 159 T C -0.786 173.950 174.700 0.061 0.000 0.991 159 T CA -0.368 61.827 62.100 0.157 0.000 0.979 159 T CB 1.911 70.802 68.868 0.038 0.000 0.943 159 T HN 0.038 nan 8.240 nan 0.000 0.444 160 V N 4.371 124.204 119.914 -0.136 0.000 2.604 160 V HA 0.772 4.847 4.120 -0.075 0.000 0.305 160 V C -1.095 174.839 176.094 -0.267 0.000 1.043 160 V CA -0.495 61.613 62.300 -0.319 0.000 0.888 160 V CB 1.753 33.190 31.823 -0.645 0.000 0.995 160 V HN 0.696 nan 8.190 nan 0.000 0.429 161 V N 5.436 125.204 119.914 -0.243 0.000 2.448 161 V HA 0.553 4.628 4.120 -0.075 0.000 0.295 161 V C 0.122 175.934 176.094 -0.470 0.000 1.025 161 V CA -0.319 61.773 62.300 -0.347 0.000 0.859 161 V CB 2.174 33.811 31.823 -0.310 0.000 0.988 161 V HN 0.989 nan 8.190 nan 0.000 0.431 162 T N 4.845 119.110 114.554 -0.481 0.000 2.797 162 T HA 0.623 4.928 4.350 -0.075 0.000 0.279 162 T C -1.133 173.274 174.700 -0.488 0.000 0.991 162 T CA -0.169 61.743 62.100 -0.313 0.000 0.979 162 T CB 0.630 69.494 68.868 -0.007 0.000 0.943 162 T HN 0.427 nan 8.240 nan 0.000 0.444 163 Y N 1.643 121.939 120.300 -0.006 0.000 2.328 163 Y HA 0.516 5.021 4.550 -0.076 0.000 0.333 163 Y C 0.157 175.965 175.900 -0.153 0.000 0.958 163 Y CA -1.162 56.877 58.100 -0.102 0.000 1.167 163 Y CB 1.339 39.767 38.460 -0.055 0.000 1.151 163 Y HN 0.413 nan 8.280 nan 0.000 0.470 164 V N 5.300 125.092 119.914 -0.204 0.000 2.370 164 V HA 0.465 4.540 4.120 -0.075 0.000 0.279 164 V C -1.371 174.404 176.094 -0.532 0.000 1.029 164 V CA -0.634 61.441 62.300 -0.374 0.000 0.870 164 V CB 0.109 31.551 31.823 -0.634 0.000 0.984 164 V HN 0.666 nan 8.190 nan 0.000 0.451 165 Y N 5.135 125.015 120.300 -0.699 0.000 2.326 165 Y HA 0.605 5.110 4.550 -0.075 0.000 0.337 165 Y C 0.521 176.151 175.900 -0.451 0.000 1.023 165 Y CA -0.223 57.443 58.100 -0.723 0.000 1.143 165 Y CB 1.594 39.170 38.460 -1.474 0.000 1.183 165 Y HN 0.619 nan 8.280 nan 0.000 0.485 166 Q N 3.289 123.073 119.800 -0.026 0.000 2.337 166 Q HA 0.417 4.712 4.340 -0.075 0.000 0.270 166 Q C -1.217 174.943 176.000 0.266 0.000 1.043 166 Q CA -0.816 55.077 55.803 0.150 0.000 0.794 166 Q CB 2.747 31.497 28.738 0.021 0.000 1.281 166 Q HN 0.594 nan 8.270 nan 0.000 0.446 167 L N 4.781 126.163 121.223 0.265 0.000 2.282 167 L HA 0.454 4.749 4.340 -0.075 0.000 0.287 167 L C -1.261 175.636 176.870 0.046 0.000 1.075 167 L CA -0.253 54.627 54.840 0.067 0.000 0.839 167 L CB 0.261 42.177 42.059 -0.239 0.000 1.219 167 L HN 0.667 nan 8.230 nan 0.000 0.434 168 I N 4.800 125.402 120.570 0.054 0.000 2.355 168 I HA 0.398 4.523 4.170 -0.075 0.000 0.288 168 I C 1.036 177.170 176.117 0.028 0.000 0.999 168 I CA 0.096 61.423 61.300 0.045 0.000 1.163 168 I CB 1.553 39.585 38.000 0.053 0.000 1.316 168 I HN 0.813 nan 8.210 nan 0.000 0.454 169 G N 5.466 114.277 108.800 0.020 0.000 2.620 169 G HA2 -0.319 3.596 3.960 -0.075 0.000 0.315 169 G HA3 -0.319 3.596 3.960 -0.075 0.000 0.315 169 G C 0.618 175.519 174.900 0.002 0.000 1.179 169 G CA 0.669 45.776 45.100 0.011 0.000 0.971 169 G HN 0.616 nan 8.290 nan 0.000 0.544 170 D N 1.387 121.791 120.400 0.007 0.000 2.469 170 D HA 0.191 4.786 4.640 -0.075 0.000 0.213 170 D C -0.448 175.862 176.300 0.017 0.000 1.135 170 D CA 0.046 54.048 54.000 0.003 0.000 0.834 170 D CB 0.233 41.035 40.800 0.003 0.000 1.009 170 D HN 0.396 nan 8.370 nan 0.000 0.507 171 D N 0.591 121.008 120.400 0.029 0.000 2.228 171 D HA 0.213 4.808 4.640 -0.075 0.000 0.247 171 D C 0.086 176.433 176.300 0.078 0.000 0.995 171 D CA -0.525 53.504 54.000 0.048 0.000 0.903 171 D CB 3.128 43.951 40.800 0.037 0.000 1.205 171 D HN -0.222 nan 8.370 nan 0.000 0.459 172 V N 2.023 122.007 119.914 0.116 0.000 2.461 172 V HA 0.173 4.248 4.120 -0.075 0.000 0.275 172 V C 0.550 176.684 176.094 0.067 0.000 1.047 172 V CA -0.189 62.210 62.300 0.165 0.000 0.955 172 V CB 0.657 32.642 31.823 0.270 0.000 0.988 172 V HN 0.260 nan 8.190 nan 0.000 0.471 173 K N 3.252 123.667 120.400 0.024 0.000 2.156 173 K HA 0.776 5.051 4.320 -0.075 0.000 0.254 173 K C -1.238 175.250 176.600 -0.187 0.000 0.950 173 K CA -0.698 55.554 56.287 -0.057 0.000 0.849 173 K CB 2.323 34.803 32.500 -0.032 0.000 1.100 173 K HN 0.462 nan 8.250 nan 0.000 0.434 174 V N 2.131 121.894 119.914 -0.252 0.000 2.540 174 V HA 0.330 4.405 4.120 -0.075 0.000 0.302 174 V C -0.465 175.483 176.094 -0.244 0.000 1.035 174 V CA -0.819 61.227 62.300 -0.423 0.000 0.873 174 V CB 1.702 33.192 31.823 -0.555 0.000 0.992 174 V HN 0.763 nan 8.190 nan 0.000 0.428 175 E N 2.584 122.638 120.200 -0.243 0.000 2.263 175 E HA 0.696 5.001 4.350 -0.075 0.000 0.264 175 E C -0.727 175.822 176.600 -0.084 0.000 0.923 175 E CA -0.978 55.349 56.400 -0.121 0.000 0.802 175 E CB 2.608 32.252 29.700 -0.093 0.000 1.228 175 E HN 0.637 nan 8.360 nan 0.000 0.417 176 R N 2.795 123.271 120.500 -0.039 0.000 2.575 176 R HA 0.445 4.740 4.340 -0.075 0.000 0.293 176 R C -1.456 174.802 176.300 -0.070 0.000 0.983 176 R CA -0.503 55.538 56.100 -0.099 0.000 0.887 176 R CB 0.799 31.086 30.300 -0.023 0.000 1.184 176 R HN 0.385 nan 8.270 nan 0.000 0.445 177 I N 2.439 122.949 120.570 -0.100 0.000 2.545 177 I HA 0.399 4.524 4.170 -0.075 0.000 0.292 177 I C -0.428 175.636 176.117 -0.088 0.000 1.040 177 I CA -0.763 60.549 61.300 0.020 0.000 1.068 177 I CB 1.631 39.767 38.000 0.227 0.000 1.251 177 I HN 0.804 nan 8.210 nan 0.000 0.424 178 E N 4.995 125.156 120.200 -0.066 0.000 2.207 178 E HA 0.532 4.837 4.350 -0.075 0.000 0.270 178 E C -2.088 174.421 176.600 -0.151 0.000 0.927 178 E CA -0.519 55.797 56.400 -0.140 0.000 0.799 178 E CB 2.439 32.083 29.700 -0.094 0.000 1.172 178 E HN 0.519 nan 8.360 nan 0.000 0.404 179 Y N 2.348 122.395 120.300 -0.421 0.000 2.470 179 Y HA 0.454 4.959 4.550 -0.074 0.000 0.341 179 Y C -1.644 174.136 175.900 -0.200 0.000 1.021 179 Y CA -0.881 56.961 58.100 -0.430 0.000 1.025 179 Y CB 1.712 39.552 38.460 -1.032 0.000 1.266 179 Y HN 0.481 nan 8.280 nan 0.000 0.448 180 K N 4.618 124.547 120.400 -0.784 0.000 2.292 180 K HA 0.333 4.608 4.320 -0.075 0.000 0.257 180 K C -1.172 174.960 176.600 -0.780 0.000 0.940 180 K CA -1.085 54.880 56.287 -0.538 0.000 0.811 180 K CB 1.510 33.843 32.500 -0.278 0.000 1.120 180 K HN 0.641 nan 8.250 nan 0.000 0.428 181 K N 5.189 125.363 120.400 -0.376 0.000 2.382 181 K HA 0.099 4.374 4.320 -0.075 0.000 0.286 181 K C -1.852 174.607 176.600 -0.236 0.000 1.062 181 K CA -1.206 54.907 56.287 -0.289 0.000 1.000 181 K CB 0.364 32.616 32.500 -0.414 0.000 0.954 181 K HN 0.357 nan 8.250 nan 0.000 0.470 182 P HA 0.000 nan 4.420 nan 0.000 0.216 182 P CA 0.000 63.025 63.100 -0.125 0.000 0.800 182 P CB 0.000 31.663 31.700 -0.062 0.000 0.726