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 1oyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRHDGRQHDE LRPITFDLDF ISHPEGSVLI TAGNTKVICN ASVEDRVPPF DATA SEQUENCE LRGGGKGWIT AEYSMLXXXX XXXXXXXXXX XXXSGRTMEI QRLIGRALRA DATA SEQUENCE VVDLEKLGER TIWIDCDVIQ ADGGTRTASI TGAFLAMAIA IGKLIKAGTI DATA SEQUENCE KTNPITDFLA AISVGIDKEQ GILLDLNYEE DSSAEVDMNV IMTGSGRFVE DATA SEQUENCE LQGTGEEATF SREDLNGLLG LAEKGIQELI DKQKEVLGDS LPE 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 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 R N 0.197 120.753 120.500 0.093 0.000 2.457 2 R HA 0.345 4.674 4.340 -0.019 0.000 0.284 2 R C 0.270 176.639 176.300 0.116 0.000 1.024 2 R CA -0.340 55.846 56.100 0.143 0.000 1.025 2 R CB 0.694 31.068 30.300 0.124 0.000 1.063 2 R HN 0.747 nan 8.270 nan 0.000 0.493 3 H N 0.763 119.839 119.070 0.011 0.000 2.352 3 H HA -0.157 4.387 4.556 -0.020 0.000 0.299 3 H C 1.206 176.539 175.328 0.010 0.000 1.097 3 H CA 1.914 57.967 56.048 0.009 0.000 1.311 3 H CB -0.028 29.738 29.762 0.006 0.000 1.377 3 H HN 0.704 nan 8.280 nan 0.000 0.504 4 D N -1.096 119.394 120.400 0.150 0.000 2.265 4 D HA -0.061 4.568 4.640 -0.019 0.000 0.208 4 D C 1.582 177.914 176.300 0.054 0.000 0.977 4 D CA 1.592 55.639 54.000 0.078 0.000 0.871 4 D CB -0.093 40.739 40.800 0.052 0.000 0.925 4 D HN 0.598 nan 8.370 nan 0.000 0.485 5 G N -0.354 108.479 108.800 0.055 0.000 2.176 5 G HA2 -0.277 3.671 3.960 -0.019 0.000 0.232 5 G HA3 -0.277 3.671 3.960 -0.019 0.000 0.232 5 G C 0.383 175.302 174.900 0.032 0.000 0.986 5 G CA 0.216 45.335 45.100 0.031 0.000 0.643 5 G HN 0.538 nan 8.290 nan 0.000 0.522 6 R N -0.098 120.427 120.500 0.042 0.000 2.719 6 R HA 0.778 5.107 4.340 -0.019 0.000 0.233 6 R C 0.246 176.585 176.300 0.065 0.000 1.257 6 R CA -0.888 55.236 56.100 0.040 0.000 1.109 6 R CB 0.658 30.976 30.300 0.030 0.000 1.447 6 R HN 0.300 nan 8.270 nan 0.000 0.537 7 Q N -0.409 119.430 119.800 0.064 0.000 2.316 7 Q HA 0.100 4.428 4.340 -0.019 0.000 0.215 7 Q C 0.747 176.848 176.000 0.167 0.000 1.020 7 Q CA -0.552 55.312 55.803 0.101 0.000 0.970 7 Q CB 0.490 29.261 28.738 0.055 0.000 1.187 7 Q HN 0.543 nan 8.270 nan 0.000 0.546 8 H N 0.858 119.929 119.070 0.003 0.000 2.293 8 H HA -0.121 4.423 4.556 -0.020 0.000 0.300 8 H C 0.564 175.890 175.328 -0.004 0.000 1.082 8 H CA 1.762 57.810 56.048 0.001 0.000 1.308 8 H CB 0.005 29.767 29.762 -0.000 0.000 1.375 8 H HN 0.621 nan 8.280 nan 0.000 0.495 9 D N 0.185 120.664 120.400 0.133 0.000 2.706 9 D HA 0.033 4.662 4.640 -0.019 0.000 0.236 9 D C -0.211 176.110 176.300 0.034 0.000 1.231 9 D CA -0.108 53.928 54.000 0.060 0.000 0.828 9 D CB -0.370 40.459 40.800 0.048 0.000 1.015 9 D HN 0.370 nan 8.370 nan 0.000 0.484 10 E N 0.398 120.618 120.200 0.034 0.000 2.199 10 E HA 0.407 4.746 4.350 -0.019 0.000 0.269 10 E C -0.484 176.119 176.600 0.005 0.000 0.899 10 E CA -0.778 55.633 56.400 0.018 0.000 0.772 10 E CB 1.717 31.431 29.700 0.023 0.000 1.155 10 E HN 0.157 nan 8.360 nan 0.000 0.408 11 L N 3.165 124.386 121.223 -0.004 0.000 2.421 11 L HA 0.447 4.775 4.340 -0.019 0.000 0.263 11 L C 0.742 177.602 176.870 -0.017 0.000 1.122 11 L CA -0.626 54.206 54.840 -0.012 0.000 0.804 11 L CB 0.829 42.877 42.059 -0.018 0.000 1.150 11 L HN 0.465 nan 8.230 nan 0.000 0.457 12 R N 1.223 121.710 120.500 -0.022 0.000 2.615 12 R HA 0.242 4.571 4.340 -0.019 0.000 0.270 12 R C -2.279 173.994 176.300 -0.044 0.000 1.081 12 R CA -1.632 54.453 56.100 -0.025 0.000 1.154 12 R CB -0.130 30.157 30.300 -0.022 0.000 1.063 12 R HN 0.310 nan 8.270 nan 0.000 0.519 13 P HA -0.036 nan 4.420 nan 0.000 0.260 13 P C -0.761 176.477 177.300 -0.104 0.000 1.185 13 P CA 0.782 63.844 63.100 -0.064 0.000 0.763 13 P CB 0.294 31.965 31.700 -0.048 0.000 0.776 14 I N 3.368 123.848 120.570 -0.151 0.000 2.404 14 I HA 0.424 4.582 4.170 -0.019 0.000 0.293 14 I C 0.400 176.294 176.117 -0.371 0.000 0.992 14 I CA -0.102 61.035 61.300 -0.272 0.000 1.149 14 I CB 1.956 39.770 38.000 -0.309 0.000 1.315 14 I HN 0.290 nan 8.210 nan 0.000 0.446 15 T N 2.009 116.295 114.554 -0.447 0.000 2.909 15 T HA 0.649 4.987 4.350 -0.019 0.000 0.299 15 T C -0.922 173.507 174.700 -0.452 0.000 1.073 15 T CA -0.652 61.224 62.100 -0.374 0.000 0.999 15 T CB 1.389 70.166 68.868 -0.151 0.000 1.098 15 T HN 0.093 nan 8.240 nan 0.000 0.477 16 F N 1.337 121.297 119.950 0.017 0.000 2.445 16 F HA 0.386 4.899 4.527 -0.024 0.000 0.348 16 F C -0.123 175.695 175.800 0.030 0.000 1.125 16 F CA -1.301 56.712 58.000 0.020 0.000 0.983 16 F CB 1.532 40.554 39.000 0.036 0.000 1.198 16 F HN 0.535 nan 8.300 nan 0.000 0.436 17 D N 5.325 125.846 120.400 0.203 0.000 2.456 17 D HA 0.246 4.875 4.640 -0.019 0.000 0.219 17 D C 0.205 176.617 176.300 0.186 0.000 1.126 17 D CA 0.017 54.121 54.000 0.175 0.000 0.890 17 D CB 1.024 41.931 40.800 0.178 0.000 1.025 17 D HN 0.366 nan 8.370 nan 0.000 0.511 18 L N 2.096 123.412 121.223 0.156 0.000 2.426 18 L HA 0.059 4.388 4.340 -0.019 0.000 0.271 18 L C 0.619 177.564 176.870 0.125 0.000 1.169 18 L CA -0.128 54.782 54.840 0.117 0.000 0.836 18 L CB 0.391 42.497 42.059 0.078 0.000 1.112 18 L HN 0.325 nan 8.230 nan 0.000 0.465 19 D N 1.550 122.017 120.400 0.111 0.000 2.705 19 D HA -0.261 4.368 4.640 -0.019 0.000 0.240 19 D C 0.591 176.977 176.300 0.144 0.000 1.137 19 D CA 0.630 54.690 54.000 0.099 0.000 0.677 19 D CB -0.995 39.839 40.800 0.056 0.000 1.049 19 D HN 0.494 nan 8.370 nan 0.000 0.427 20 F N 0.877 120.844 119.950 0.029 0.000 2.069 20 F HA -0.059 4.457 4.527 -0.018 0.000 0.298 20 F C 1.344 177.160 175.800 0.026 0.000 1.113 20 F CA 1.431 59.449 58.000 0.030 0.000 1.214 20 F CB 0.224 39.245 39.000 0.035 0.000 0.978 20 F HN 0.318 nan 8.300 nan 0.000 0.474 21 I N -3.068 117.541 120.570 0.065 0.000 2.608 21 I HA 0.363 4.522 4.170 -0.019 0.000 0.295 21 I C 0.870 177.007 176.117 0.034 0.000 1.049 21 I CA -0.596 60.688 61.300 -0.027 0.000 1.063 21 I CB 2.039 40.053 38.000 0.024 0.000 1.248 21 I HN -0.218 nan 8.210 nan 0.000 0.424 22 S N 1.604 117.315 115.700 0.018 0.000 2.383 22 S HA -0.182 4.276 4.470 -0.019 0.000 0.227 22 S C 1.623 176.267 174.600 0.074 0.000 1.026 22 S CA 1.460 59.682 58.200 0.037 0.000 0.981 22 S CB -0.647 62.567 63.200 0.023 0.000 0.818 22 S HN 0.891 nan 8.310 nan 0.000 0.472 23 H N 2.912 121.977 119.070 -0.008 0.000 2.265 23 H HA 0.024 4.569 4.556 -0.019 0.000 0.295 23 H C -1.701 173.630 175.328 0.004 0.000 1.084 23 H CA 1.192 57.237 56.048 -0.004 0.000 1.261 23 H CB -1.512 28.246 29.762 -0.007 0.000 1.360 23 H HN 0.276 nan 8.280 nan 0.000 0.487 24 P HA -0.004 nan 4.420 nan 0.000 0.267 24 P C 0.411 177.669 177.300 -0.070 0.000 1.200 24 P CA 0.310 63.366 63.100 -0.073 0.000 0.772 24 P CB 0.693 32.408 31.700 0.026 0.000 0.855 25 E N 0.483 120.637 120.200 -0.076 0.000 2.153 25 E HA 0.017 4.355 4.350 -0.019 0.000 0.194 25 E C 0.946 177.521 176.600 -0.041 0.000 0.988 25 E CA 1.272 57.636 56.400 -0.059 0.000 0.811 25 E CB -0.302 29.367 29.700 -0.053 0.000 0.746 25 E HN 0.599 nan 8.360 nan 0.000 0.466 26 G N -0.716 108.067 108.800 -0.029 0.000 2.744 26 G HA2 0.444 4.393 3.960 -0.019 0.000 0.286 26 G HA3 0.444 4.393 3.960 -0.019 0.000 0.286 26 G C -1.358 173.546 174.900 0.007 0.000 1.497 26 G CA -0.442 44.643 45.100 -0.026 0.000 1.070 26 G HN -0.003 nan 8.290 nan 0.000 0.539 27 S N 1.243 116.964 115.700 0.036 0.000 2.561 27 S HA 0.761 5.219 4.470 -0.019 0.000 0.303 27 S C -0.772 173.888 174.600 0.100 0.000 1.110 27 S CA -0.476 57.776 58.200 0.088 0.000 1.034 27 S CB 1.496 64.778 63.200 0.138 0.000 1.010 27 S HN 0.700 nan 8.310 nan 0.000 0.482 28 V N 5.223 125.184 119.914 0.079 0.000 2.686 28 V HA 0.550 4.658 4.120 -0.019 0.000 0.306 28 V C -0.992 175.100 176.094 -0.004 0.000 1.065 28 V CA -0.813 61.526 62.300 0.065 0.000 0.894 28 V CB 1.757 33.600 31.823 0.033 0.000 1.004 28 V HN 0.818 nan 8.190 nan 0.000 0.424 29 L N 6.248 127.434 121.223 -0.061 0.000 2.283 29 L HA 0.613 4.942 4.340 -0.019 0.000 0.281 29 L C -0.473 176.361 176.870 -0.061 0.000 1.033 29 L CA 0.189 54.861 54.840 -0.279 0.000 0.848 29 L CB 0.751 42.370 42.059 -0.733 0.000 1.226 29 L HN 0.689 nan 8.230 nan 0.000 0.429 30 I N 4.053 124.630 120.570 0.012 0.000 2.428 30 I HA 0.410 4.569 4.170 -0.019 0.000 0.289 30 I C -0.647 175.450 176.117 -0.034 0.000 1.019 30 I CA 0.150 61.508 61.300 0.096 0.000 1.351 30 I CB 1.043 39.176 38.000 0.222 0.000 1.412 30 I HN 0.626 nan 8.210 nan 0.000 0.513 31 T N 7.011 121.505 114.554 -0.099 0.000 2.841 31 T HA 0.665 5.003 4.350 -0.019 0.000 0.285 31 T C -0.720 173.908 174.700 -0.121 0.000 0.991 31 T CA -0.513 61.527 62.100 -0.100 0.000 0.966 31 T CB 1.477 70.287 68.868 -0.097 0.000 0.962 31 T HN 0.672 nan 8.240 nan 0.000 0.438 32 A N 2.497 125.273 122.820 -0.073 0.000 2.545 32 A HA 0.801 5.109 4.320 -0.019 0.000 0.300 32 A C 0.908 178.469 177.584 -0.038 0.000 1.252 32 A CA 0.089 52.089 52.037 -0.063 0.000 0.753 32 A CB -0.037 18.942 19.000 -0.036 0.000 1.144 32 A HN 1.417 nan 8.150 nan 0.000 0.457 33 G N 2.420 111.196 108.800 -0.041 0.000 2.557 33 G HA2 -0.330 3.618 3.960 -0.019 0.000 0.292 33 G HA3 -0.330 3.618 3.960 -0.019 0.000 0.292 33 G C 0.681 175.569 174.900 -0.020 0.000 1.162 33 G CA 0.566 45.652 45.100 -0.023 0.000 0.964 33 G HN 0.726 nan 8.290 nan 0.000 0.541 34 N N 1.367 120.061 118.700 -0.010 0.000 2.236 34 N HA 0.158 4.887 4.740 -0.019 0.000 0.196 34 N C 0.429 175.929 175.510 -0.016 0.000 1.114 34 N CA 0.876 53.919 53.050 -0.011 0.000 0.859 34 N CB 0.396 38.880 38.487 -0.005 0.000 0.982 34 N HN 0.503 nan 8.380 nan 0.000 0.493 35 T N 1.465 116.012 114.554 -0.012 0.000 2.794 35 T HA 0.250 4.589 4.350 -0.019 0.000 0.296 35 T C 0.195 174.879 174.700 -0.027 0.000 0.949 35 T CA 0.227 62.322 62.100 -0.009 0.000 1.101 35 T CB 0.935 69.809 68.868 0.010 0.000 0.905 35 T HN -0.081 nan 8.240 nan 0.000 0.516 36 K N 2.488 122.867 120.400 -0.036 0.000 2.545 36 K HA 0.596 4.905 4.320 -0.019 0.000 0.252 36 K C -1.413 175.144 176.600 -0.071 0.000 0.948 36 K CA -0.585 55.663 56.287 -0.064 0.000 0.827 36 K CB 1.906 34.360 32.500 -0.076 0.000 1.128 36 K HN 0.306 nan 8.250 nan 0.000 0.429 37 V N 4.899 124.770 119.914 -0.072 0.000 2.483 37 V HA 0.430 4.539 4.120 -0.019 0.000 0.297 37 V C -0.338 175.695 176.094 -0.101 0.000 1.027 37 V CA -0.856 61.407 62.300 -0.063 0.000 0.855 37 V CB 1.615 33.442 31.823 0.006 0.000 0.995 37 V HN 0.666 nan 8.190 nan 0.000 0.424 38 I N 3.956 124.453 120.570 -0.122 0.000 2.352 38 I HA 0.319 4.478 4.170 -0.019 0.000 0.290 38 I C -0.311 175.788 176.117 -0.030 0.000 1.036 38 I CA 0.055 61.273 61.300 -0.137 0.000 1.336 38 I CB 0.761 38.703 38.000 -0.097 0.000 1.407 38 I HN 0.532 nan 8.210 nan 0.000 0.497 39 C N 5.545 124.842 119.300 -0.005 0.000 2.301 39 C HA 0.416 4.865 4.460 -0.019 0.000 0.323 39 C C 0.104 175.121 174.990 0.045 0.000 1.265 39 C CA -0.901 58.137 59.018 0.033 0.000 1.503 39 C CB -0.479 27.286 27.740 0.041 0.000 2.195 39 C HN 0.752 nan 8.230 nan 0.000 0.477 40 N N 0.932 119.667 118.700 0.058 0.000 2.319 40 N HA 0.769 5.498 4.740 -0.019 0.000 0.305 40 N C -0.820 174.722 175.510 0.054 0.000 1.103 40 N CA -0.350 52.737 53.050 0.062 0.000 0.815 40 N CB 1.615 40.152 38.487 0.083 0.000 1.288 40 N HN 0.805 nan 8.380 nan 0.000 0.493 41 A N 0.948 123.789 122.820 0.034 0.000 2.359 41 A HA 0.710 5.019 4.320 -0.019 0.000 0.303 41 A C -1.029 176.575 177.584 0.033 0.000 1.066 41 A CA -0.551 51.505 52.037 0.031 0.000 0.730 41 A CB 1.087 20.073 19.000 -0.022 0.000 1.211 41 A HN 0.485 nan 8.150 nan 0.000 0.439 42 S N 0.463 116.215 115.700 0.086 0.000 2.526 42 S HA 0.687 5.146 4.470 -0.019 0.000 0.293 42 S C -0.243 174.438 174.600 0.135 0.000 1.092 42 S CA -0.584 57.662 58.200 0.077 0.000 0.980 42 S CB 1.739 64.980 63.200 0.069 0.000 1.048 42 S HN 1.431 nan 8.310 nan 0.000 0.483 43 V N 0.377 120.339 119.914 0.080 0.000 2.472 43 V HA 0.725 4.834 4.120 -0.019 0.000 0.290 43 V C -0.287 175.882 176.094 0.126 0.000 1.037 43 V CA -0.552 61.803 62.300 0.091 0.000 0.908 43 V CB 1.436 33.276 31.823 0.028 0.000 0.985 43 V HN 0.951 nan 8.190 nan 0.000 0.454 44 E N 1.959 122.264 120.200 0.175 0.000 2.246 44 E HA 0.339 4.677 4.350 -0.019 0.000 0.266 44 E C -1.422 175.254 176.600 0.126 0.000 0.880 44 E CA -0.732 55.775 56.400 0.178 0.000 0.762 44 E CB 1.722 31.619 29.700 0.329 0.000 1.180 44 E HN 0.824 nan 8.360 nan 0.000 0.416 45 D N 4.137 124.589 120.400 0.086 0.000 2.545 45 D HA 0.193 4.821 4.640 -0.019 0.000 0.227 45 D C -0.245 176.099 176.300 0.073 0.000 1.150 45 D CA 0.352 54.391 54.000 0.064 0.000 1.046 45 D CB 0.052 40.879 40.800 0.044 0.000 1.098 45 D HN 0.235 nan 8.370 nan 0.000 0.502 46 R N -0.166 120.387 120.500 0.088 0.000 2.774 46 R HA 0.623 4.952 4.340 -0.019 0.000 0.279 46 R C -2.228 174.121 176.300 0.083 0.000 1.022 46 R CA -0.706 55.447 56.100 0.089 0.000 0.855 46 R CB 1.133 31.505 30.300 0.120 0.000 1.279 46 R HN -0.020 nan 8.270 nan 0.000 0.485 47 V N 2.902 122.852 119.914 0.060 0.000 2.969 47 V HA 0.558 4.666 4.120 -0.019 0.000 0.304 47 V C -2.212 173.876 176.094 -0.010 0.000 1.192 47 V CA -1.406 60.904 62.300 0.016 0.000 0.962 47 V CB 2.332 34.156 31.823 0.001 0.000 1.045 47 V HN 0.852 nan 8.190 nan 0.000 0.428 48 P HA 0.167 nan 4.420 nan 0.000 0.272 48 P C -2.367 174.933 177.300 0.001 0.000 1.248 48 P CA -0.884 62.174 63.100 -0.071 0.000 0.799 48 P CB 0.145 31.676 31.700 -0.282 0.000 0.997 49 P HA -0.158 nan 4.420 nan 0.000 0.216 49 P C 1.460 178.805 177.300 0.076 0.000 1.150 49 P CA 1.365 64.512 63.100 0.078 0.000 0.843 49 P CB -0.449 31.298 31.700 0.079 0.000 0.787 50 F N -1.520 118.298 119.950 -0.220 0.000 2.063 50 F HA -0.239 4.277 4.527 -0.019 0.000 0.297 50 F C 1.853 177.523 175.800 -0.216 0.000 1.099 50 F CA 1.497 59.334 58.000 -0.272 0.000 1.220 50 F CB -1.480 37.217 39.000 -0.505 0.000 0.972 50 F HN -0.137 nan 8.300 nan 0.000 0.487 51 L N -2.685 118.536 121.223 -0.003 0.000 2.650 51 L HA 0.380 4.709 4.340 -0.019 0.000 0.207 51 L C 0.465 177.326 176.870 -0.015 0.000 1.508 51 L CA -0.609 54.216 54.840 -0.026 0.000 2.903 51 L CB -0.550 41.485 42.059 -0.040 0.000 2.706 51 L HN -0.148 nan 8.230 nan 0.000 0.946 52 R N 0.010 120.504 120.500 -0.010 0.000 2.233 52 R HA -0.054 4.275 4.340 -0.019 0.000 0.355 52 R C 0.319 176.621 176.300 0.002 0.000 1.099 52 R CA 0.454 56.555 56.100 0.002 0.000 0.867 52 R CB -1.471 28.832 30.300 0.005 0.000 2.603 52 R HN 1.042 nan 8.270 nan 0.000 0.487 53 G N 0.277 109.081 108.800 0.006 0.000 2.201 53 G HA2 -0.225 3.723 3.960 -0.019 0.000 0.212 53 G HA3 -0.225 3.723 3.960 -0.019 0.000 0.212 53 G C 0.730 175.634 174.900 0.006 0.000 0.994 53 G CA 0.225 45.328 45.100 0.006 0.000 0.644 53 G HN 0.938 nan 8.290 nan 0.000 0.508 54 G N -0.235 108.569 108.800 0.008 0.000 2.551 54 G HA2 0.462 4.410 3.960 -0.019 0.000 0.216 54 G HA3 0.462 4.410 3.960 -0.019 0.000 0.216 54 G C 1.859 176.770 174.900 0.018 0.000 1.137 54 G CA 2.060 47.167 45.100 0.012 0.000 0.798 54 G HN 2.001 nan 8.290 nan 0.000 0.536 55 G N 0.009 108.821 108.800 0.021 0.000 2.268 55 G HA2 -0.265 3.684 3.960 -0.019 0.000 0.240 55 G HA3 -0.265 3.684 3.960 -0.019 0.000 0.240 55 G C 0.540 175.459 174.900 0.031 0.000 1.010 55 G CA 0.603 45.717 45.100 0.023 0.000 0.618 55 G HN 0.958 nan 8.290 nan 0.000 0.516 56 K N 0.988 121.413 120.400 0.043 0.000 2.156 56 K HA 0.682 4.991 4.320 -0.019 0.000 0.271 56 K C 0.928 177.579 176.600 0.085 0.000 0.995 56 K CA -0.329 55.994 56.287 0.060 0.000 0.890 56 K CB 1.904 34.448 32.500 0.073 0.000 1.073 56 K HN 0.440 nan 8.250 nan 0.000 0.454 57 G N 2.140 110.989 108.800 0.082 0.000 2.529 57 G HA2 0.069 4.017 3.960 -0.019 0.000 0.277 57 G HA3 0.069 4.017 3.960 -0.019 0.000 0.277 57 G C -1.321 173.714 174.900 0.225 0.000 1.383 57 G CA -0.818 44.344 45.100 0.104 0.000 1.050 57 G HN 0.772 nan 8.290 nan 0.000 0.526 58 W N -1.474 119.755 121.300 -0.117 0.000 3.074 58 W HA 0.605 5.255 4.660 -0.017 0.000 0.332 58 W C -1.989 174.399 176.519 -0.217 0.000 1.253 58 W CA -0.779 56.463 57.345 -0.172 0.000 1.180 58 W CB 1.557 30.882 29.460 -0.224 0.000 1.445 58 W HN 0.313 nan 8.180 nan 0.000 0.573 59 I N 3.232 123.198 120.570 -1.008 0.000 2.534 59 I HA 0.221 4.380 4.170 -0.019 0.000 0.286 59 I C -0.313 175.253 176.117 -0.918 0.000 1.094 59 I CA -0.278 60.568 61.300 -0.757 0.000 1.055 59 I CB 2.336 40.020 38.000 -0.528 0.000 1.225 59 I HN 0.147 nan 8.210 nan 0.000 0.435 60 T N 4.671 118.844 114.554 -0.635 0.000 2.893 60 T HA 0.895 5.234 4.350 -0.019 0.000 0.291 60 T C -0.892 173.670 174.700 -0.230 0.000 1.028 60 T CA -0.354 61.481 62.100 -0.441 0.000 0.995 60 T CB 1.581 70.176 68.868 -0.454 0.000 1.051 60 T HN 0.654 nan 8.240 nan 0.000 0.470 61 A N 3.206 125.976 122.820 -0.083 0.000 2.386 61 A HA 0.882 5.190 4.320 -0.019 0.000 0.308 61 A C -0.835 176.830 177.584 0.135 0.000 1.128 61 A CA -0.718 51.346 52.037 0.044 0.000 0.789 61 A CB 1.385 20.397 19.000 0.020 0.000 1.325 61 A HN 0.830 nan 8.150 nan 0.000 0.437 62 E N -0.613 119.695 120.200 0.179 0.000 2.272 62 E HA 0.486 4.825 4.350 -0.019 0.000 0.269 62 E C -2.162 174.570 176.600 0.219 0.000 0.877 62 E CA -0.336 56.180 56.400 0.195 0.000 0.755 62 E CB 2.453 32.268 29.700 0.192 0.000 1.192 62 E HN 0.577 nan 8.360 nan 0.000 0.422 63 Y N 1.472 121.808 120.300 0.059 0.000 2.477 63 Y HA 0.528 5.066 4.550 -0.019 0.000 0.347 63 Y C -1.128 174.795 175.900 0.040 0.000 0.981 63 Y CA -0.424 57.703 58.100 0.044 0.000 1.033 63 Y CB 1.733 40.215 38.460 0.037 0.000 1.245 63 Y HN 0.536 nan 8.280 nan 0.000 0.455 64 S N 6.448 121.862 115.700 -0.476 0.000 2.537 64 S HA 0.731 5.189 4.470 -0.019 0.000 0.270 64 S C -1.383 172.926 174.600 -0.485 0.000 1.142 64 S CA -0.932 57.079 58.200 -0.314 0.000 0.870 64 S CB 1.897 65.015 63.200 -0.137 0.000 1.112 64 S HN 0.982 nan 8.310 nan 0.000 0.466 65 M N 2.359 121.812 119.600 -0.246 0.000 2.691 65 M HA 0.613 5.082 4.480 -0.019 0.000 0.293 65 M C -1.303 174.944 176.300 -0.088 0.000 1.259 65 M CA -1.065 54.127 55.300 -0.180 0.000 0.827 65 M CB 1.468 34.020 32.600 -0.080 0.000 1.753 65 M HN 0.841 nan 8.290 nan 0.000 0.465 85 G N 3.509 112.339 108.800 0.050 0.000 2.414 85 G HA2 -0.090 3.859 3.960 -0.019 0.000 0.215 85 G HA3 -0.090 3.859 3.960 -0.019 0.000 0.215 85 G C 1.501 176.422 174.900 0.036 0.000 1.188 85 G CA 0.837 45.961 45.100 0.040 0.000 0.783 85 G HN 0.750 nan 8.290 nan 0.000 0.537 86 R N -0.495 120.028 120.500 0.037 0.000 2.240 86 R HA 0.166 4.494 4.340 -0.019 0.000 0.203 86 R C 2.131 178.438 176.300 0.011 0.000 1.011 86 R CA 1.303 57.414 56.100 0.018 0.000 1.007 86 R CB -0.768 29.544 30.300 0.020 0.000 0.911 86 R HN 0.133 nan 8.270 nan 0.000 0.468 87 T N 1.587 116.180 114.554 0.065 0.000 2.746 87 T HA -0.125 4.214 4.350 -0.019 0.000 0.267 87 T C 1.649 176.389 174.700 0.068 0.000 1.039 87 T CA 1.670 63.841 62.100 0.117 0.000 1.142 87 T CB -0.128 68.841 68.868 0.168 0.000 0.866 87 T HN 0.163 nan 8.240 nan 0.000 0.444 88 M N 1.011 120.645 119.600 0.056 0.000 2.132 88 M HA -0.045 4.424 4.480 -0.019 0.000 0.263 88 M C 2.208 178.519 176.300 0.019 0.000 1.065 88 M CA 1.519 56.849 55.300 0.049 0.000 1.122 88 M CB -0.154 32.477 32.600 0.051 0.000 1.365 88 M HN 0.244 nan 8.290 nan 0.000 0.411 89 E N 0.377 120.576 120.200 -0.001 0.000 2.012 89 E HA -0.239 4.099 4.350 -0.019 0.000 0.197 89 E C 1.930 178.493 176.600 -0.062 0.000 1.007 89 E CA 2.170 58.557 56.400 -0.021 0.000 0.816 89 E CB -0.400 29.285 29.700 -0.024 0.000 0.762 89 E HN 0.588 nan 8.360 nan 0.000 0.451 90 I N 0.856 121.348 120.570 -0.130 0.000 2.185 90 I HA -0.357 3.802 4.170 -0.019 0.000 0.246 90 I C 2.905 178.914 176.117 -0.180 0.000 1.088 90 I CA 1.643 62.795 61.300 -0.246 0.000 1.347 90 I CB -0.435 37.217 38.000 -0.580 0.000 1.041 90 I HN 0.346 nan 8.210 nan 0.000 0.415 91 Q N 0.647 120.390 119.800 -0.095 0.000 2.096 91 Q HA -0.228 4.101 4.340 -0.019 0.000 0.204 91 Q C 2.350 178.340 176.000 -0.016 0.000 0.982 91 Q CA 1.752 57.551 55.803 -0.005 0.000 0.850 91 Q CB 0.036 28.810 28.738 0.061 0.000 0.901 91 Q HN 0.439 nan 8.270 nan 0.000 0.422 92 R N -0.274 120.216 120.500 -0.017 0.000 2.115 92 R HA -0.025 4.304 4.340 -0.019 0.000 0.226 92 R C 2.344 178.619 176.300 -0.041 0.000 1.100 92 R CA 0.651 56.741 56.100 -0.016 0.000 0.980 92 R CB -0.258 30.048 30.300 0.011 0.000 0.875 92 R HN 0.318 nan 8.270 nan 0.000 0.445 93 L N 1.011 122.203 121.223 -0.052 0.000 2.012 93 L HA -0.200 4.129 4.340 -0.019 0.000 0.210 93 L C 2.159 178.993 176.870 -0.060 0.000 1.073 93 L CA 1.645 56.452 54.840 -0.056 0.000 0.748 93 L CB -0.166 41.849 42.059 -0.073 0.000 0.891 93 L HN 0.203 nan 8.230 nan 0.000 0.431 94 I N -0.638 119.894 120.570 -0.064 0.000 2.179 94 I HA -0.208 3.950 4.170 -0.019 0.000 0.242 94 I C 2.556 178.625 176.117 -0.079 0.000 1.088 94 I CA 1.343 62.613 61.300 -0.049 0.000 1.357 94 I CB -0.812 37.178 38.000 -0.018 0.000 1.051 94 I HN 0.304 nan 8.210 nan 0.000 0.409 95 G N 0.225 108.958 108.800 -0.111 0.000 2.408 95 G HA2 -0.206 3.743 3.960 -0.019 0.000 0.217 95 G HA3 -0.206 3.743 3.960 -0.019 0.000 0.217 95 G C 1.828 176.592 174.900 -0.226 0.000 1.150 95 G CA 0.299 45.275 45.100 -0.206 0.000 0.776 95 G HN 0.228 nan 8.290 nan 0.000 0.542 96 R N 0.200 120.613 120.500 -0.145 0.000 2.073 96 R HA 0.018 4.347 4.340 -0.019 0.000 0.234 96 R C 2.997 179.238 176.300 -0.097 0.000 1.134 96 R CA 1.283 57.315 56.100 -0.114 0.000 0.952 96 R CB -0.288 29.979 30.300 -0.056 0.000 0.850 96 R HN 0.321 nan 8.270 nan 0.000 0.433 97 A N 0.843 123.618 122.820 -0.075 0.000 1.902 97 A HA -0.143 4.165 4.320 -0.019 0.000 0.217 97 A C 2.152 179.700 177.584 -0.061 0.000 1.181 97 A CA 1.171 53.175 52.037 -0.056 0.000 0.623 97 A CB -0.550 18.426 19.000 -0.040 0.000 0.818 97 A HN 0.265 nan 8.150 nan 0.000 0.443 98 L N -1.139 120.042 121.223 -0.071 0.000 2.046 98 L HA -0.160 4.169 4.340 -0.019 0.000 0.208 98 L C 2.751 179.565 176.870 -0.094 0.000 1.077 98 L CA 1.350 56.159 54.840 -0.052 0.000 0.747 98 L CB -0.436 41.577 42.059 -0.076 0.000 0.896 98 L HN 0.329 nan 8.230 nan 0.000 0.432 99 R N -0.135 120.262 120.500 -0.171 0.000 2.237 99 R HA -0.069 4.260 4.340 -0.019 0.000 0.219 99 R C 2.250 178.490 176.300 -0.101 0.000 1.080 99 R CA 0.875 56.863 56.100 -0.188 0.000 0.995 99 R CB -0.304 29.813 30.300 -0.306 0.000 0.875 99 R HN 0.338 nan 8.270 nan 0.000 0.462 100 A N 0.777 123.552 122.820 -0.075 0.000 2.066 100 A HA -0.062 4.247 4.320 -0.019 0.000 0.218 100 A C 1.849 179.413 177.584 -0.033 0.000 1.157 100 A CA 1.216 53.227 52.037 -0.044 0.000 0.670 100 A CB 0.112 19.090 19.000 -0.037 0.000 0.804 100 A HN 0.221 nan 8.150 nan 0.000 0.453 101 V N -3.588 116.307 119.914 -0.031 0.000 3.276 101 V HA 0.422 4.531 4.120 -0.019 0.000 0.319 101 V C -0.187 175.907 176.094 0.001 0.000 1.427 101 V CA -0.393 61.898 62.300 -0.014 0.000 1.102 101 V CB -0.071 31.740 31.823 -0.019 0.000 1.020 101 V HN 0.006 nan 8.190 nan 0.000 0.456 102 V N 1.217 121.118 119.914 -0.023 0.000 2.483 102 V HA 0.458 4.566 4.120 -0.019 0.000 0.297 102 V C -0.728 175.347 176.094 -0.031 0.000 1.027 102 V CA -0.320 61.960 62.300 -0.033 0.000 0.855 102 V CB 1.785 33.570 31.823 -0.062 0.000 0.995 102 V HN 0.351 nan 8.190 nan 0.000 0.424 103 D N 4.578 124.966 120.400 -0.020 0.000 2.416 103 D HA 0.165 4.794 4.640 -0.019 0.000 0.240 103 D C 1.277 177.574 176.300 -0.005 0.000 1.250 103 D CA 0.045 54.040 54.000 -0.007 0.000 0.967 103 D CB 0.865 41.663 40.800 -0.004 0.000 1.059 103 D HN 0.499 nan 8.370 nan 0.000 0.512 104 L N 2.664 123.889 121.223 0.004 0.000 2.129 104 L HA -0.207 4.121 4.340 -0.019 0.000 0.212 104 L C 2.048 178.936 176.870 0.029 0.000 1.087 104 L CA 1.144 55.997 54.840 0.021 0.000 0.757 104 L CB -0.320 41.779 42.059 0.066 0.000 0.896 104 L HN 0.420 nan 8.230 nan 0.000 0.434 105 E N 0.314 120.531 120.200 0.027 0.000 2.107 105 E HA -0.165 4.173 4.350 -0.019 0.000 0.191 105 E C 2.081 178.689 176.600 0.013 0.000 0.982 105 E CA 0.762 57.176 56.400 0.024 0.000 0.809 105 E CB 0.009 29.723 29.700 0.023 0.000 0.756 105 E HN 0.483 nan 8.360 nan 0.000 0.459 106 K N 0.584 120.987 120.400 0.006 0.000 2.288 106 K HA -0.067 4.242 4.320 -0.019 0.000 0.201 106 K C 2.044 178.641 176.600 -0.006 0.000 1.048 106 K CA 0.289 56.575 56.287 -0.001 0.000 0.956 106 K CB 0.038 32.534 32.500 -0.005 0.000 0.746 106 K HN 0.026 nan 8.250 nan 0.000 0.461 107 L N 0.267 121.486 121.223 -0.006 0.000 2.313 107 L HA 0.072 4.400 4.340 -0.019 0.000 0.214 107 L C 0.581 177.450 176.870 -0.001 0.000 1.119 107 L CA 1.352 56.185 54.840 -0.012 0.000 0.809 107 L CB -0.314 41.733 42.059 -0.020 0.000 0.933 107 L HN 0.271 nan 8.230 nan 0.000 0.449 108 G N 0.103 108.909 108.800 0.009 0.000 2.781 108 G HA2 -0.296 3.653 3.960 -0.019 0.000 0.683 108 G HA3 -0.296 3.653 3.960 -0.019 0.000 0.683 108 G C -0.350 174.565 174.900 0.025 0.000 1.390 108 G CA -0.095 45.014 45.100 0.015 0.000 0.850 108 G HN 0.402 nan 8.290 nan 0.000 0.557 109 E N 0.647 120.863 120.200 0.027 0.000 1.833 109 E HA 0.394 4.733 4.350 -0.019 0.000 0.258 109 E C 0.978 177.601 176.600 0.039 0.000 1.257 109 E CA 0.441 56.862 56.400 0.035 0.000 1.003 109 E CB -0.097 29.620 29.700 0.029 0.000 1.068 109 E HN 0.544 nan 8.360 nan 0.000 0.422 110 R N 1.455 121.982 120.500 0.044 0.000 2.846 110 R HA 0.543 4.872 4.340 -0.019 0.000 0.263 110 R C -1.044 175.285 176.300 0.048 0.000 1.080 110 R CA -0.979 55.149 56.100 0.045 0.000 0.961 110 R CB 2.140 32.456 30.300 0.028 0.000 1.231 110 R HN 0.099 nan 8.270 nan 0.000 0.465 111 T N 1.446 116.020 114.554 0.033 0.000 3.050 111 T HA 0.407 4.746 4.350 -0.019 0.000 0.310 111 T C -0.421 174.212 174.700 -0.112 0.000 0.978 111 T CA -0.546 61.517 62.100 -0.062 0.000 1.013 111 T CB 0.610 69.422 68.868 -0.092 0.000 1.000 111 T HN 0.300 nan 8.240 nan 0.000 0.447 112 I N 3.161 123.627 120.570 -0.173 0.000 2.294 112 I HA 0.246 4.405 4.170 -0.019 0.000 0.295 112 I C -0.397 175.622 176.117 -0.164 0.000 1.098 112 I CA -0.501 60.733 61.300 -0.109 0.000 1.277 112 I CB 0.399 38.328 38.000 -0.118 0.000 1.434 112 I HN 0.557 nan 8.210 nan 0.000 0.498 113 W N 7.287 128.574 121.300 -0.021 0.000 2.345 113 W HA 0.317 4.966 4.660 -0.019 0.000 0.308 113 W C -0.043 176.465 176.519 -0.018 0.000 1.273 113 W CA -0.351 56.988 57.345 -0.010 0.000 1.243 113 W CB 0.464 29.929 29.460 0.009 0.000 1.260 113 W HN 0.215 nan 8.180 nan 0.000 0.509 114 I N 4.513 125.183 120.570 0.167 0.000 2.354 114 I HA 0.175 4.334 4.170 -0.019 0.000 0.292 114 I C -0.350 175.859 176.117 0.152 0.000 0.989 114 I CA -0.653 60.712 61.300 0.109 0.000 1.188 114 I CB 1.283 39.303 38.000 0.032 0.000 1.342 114 I HN 0.336 nan 8.210 nan 0.000 0.457 115 D N 5.995 126.470 120.400 0.125 0.000 2.471 115 D HA 0.273 4.901 4.640 -0.019 0.000 0.245 115 D C -1.067 175.282 176.300 0.083 0.000 1.116 115 D CA -0.042 54.026 54.000 0.112 0.000 0.853 115 D CB 2.070 42.929 40.800 0.098 0.000 1.123 115 D HN 0.391 nan 8.370 nan 0.000 0.540 116 C N 2.240 121.592 119.300 0.087 0.000 2.271 116 C HA 0.325 4.773 4.460 -0.019 0.000 0.323 116 C C 0.072 175.021 174.990 -0.068 0.000 1.245 116 C CA -0.782 58.272 59.018 0.060 0.000 1.548 116 C CB 0.328 28.180 27.740 0.186 0.000 2.214 116 C HN 0.489 nan 8.230 nan 0.000 0.477 117 D N 2.499 122.850 120.400 -0.080 0.000 2.440 117 D HA 0.389 5.018 4.640 -0.019 0.000 0.239 117 D C -0.478 175.735 176.300 -0.145 0.000 1.084 117 D CA -0.199 53.719 54.000 -0.136 0.000 0.843 117 D CB 1.334 42.098 40.800 -0.060 0.000 1.097 117 D HN 0.285 nan 8.370 nan 0.000 0.531 118 V N 6.412 126.193 119.914 -0.222 0.000 2.405 118 V HA 0.119 4.228 4.120 -0.019 0.000 0.264 118 V C 1.632 177.663 176.094 -0.105 0.000 1.048 118 V CA -0.152 62.058 62.300 -0.150 0.000 0.966 118 V CB 0.513 32.237 31.823 -0.166 0.000 1.015 118 V HN 0.621 nan 8.190 nan 0.000 0.477 119 I N 1.674 122.198 120.570 -0.077 0.000 3.783 119 I HA 0.370 4.528 4.170 -0.019 0.000 0.310 119 I C 0.674 176.764 176.117 -0.046 0.000 1.274 119 I CA 0.427 61.695 61.300 -0.053 0.000 1.294 119 I CB 0.293 38.272 38.000 -0.036 0.000 1.051 119 I HN 0.645 nan 8.210 nan 0.000 0.435 120 Q N 1.922 121.693 119.800 -0.050 0.000 2.418 120 Q HA 0.632 4.961 4.340 -0.019 0.000 0.240 120 Q C -1.632 174.345 176.000 -0.039 0.000 0.859 120 Q CA -0.406 55.370 55.803 -0.044 0.000 0.916 120 Q CB 1.885 30.601 28.738 -0.036 0.000 1.448 120 Q HN 0.401 nan 8.270 nan 0.000 0.439 121 A N 2.977 125.768 122.820 -0.048 0.000 2.274 121 A HA 0.571 4.880 4.320 -0.019 0.000 0.309 121 A C -0.463 177.097 177.584 -0.039 0.000 1.226 121 A CA -0.215 51.804 52.037 -0.030 0.000 0.853 121 A CB 0.832 19.812 19.000 -0.033 0.000 1.146 121 A HN 0.730 nan 8.150 nan 0.000 0.518 122 D N 1.406 121.819 120.400 0.023 0.000 3.216 122 D HA 0.419 5.048 4.640 -0.019 0.000 0.348 122 D C 0.155 176.526 176.300 0.119 0.000 1.407 122 D CA 1.095 55.134 54.000 0.064 0.000 0.744 122 D CB -0.054 40.764 40.800 0.030 0.000 1.264 122 D HN 1.468 nan 8.370 nan 0.000 0.543 123 G N -0.547 108.350 108.800 0.161 0.000 2.777 123 G HA2 0.391 4.339 3.960 -0.019 0.000 0.686 123 G HA3 0.391 4.339 3.960 -0.019 0.000 0.686 123 G C 0.783 175.727 174.900 0.073 0.000 1.177 123 G CA -0.050 45.124 45.100 0.124 0.000 0.775 123 G HN 1.191 nan 8.290 nan 0.000 0.613 124 G N 0.372 109.207 108.800 0.059 0.000 2.273 124 G HA2 0.037 3.985 3.960 -0.019 0.000 0.280 124 G HA3 0.037 3.985 3.960 -0.019 0.000 0.280 124 G C 1.515 176.455 174.900 0.066 0.000 1.047 124 G CA 1.718 46.846 45.100 0.046 0.000 0.869 124 G HN 2.623 nan 8.290 nan 0.000 0.502 125 T N -1.892 112.720 114.554 0.096 0.000 2.896 125 T HA -0.041 4.298 4.350 -0.019 0.000 0.263 125 T C 2.314 177.119 174.700 0.174 0.000 1.050 125 T CA 1.450 63.632 62.100 0.137 0.000 1.140 125 T CB -0.148 68.828 68.868 0.179 0.000 0.877 125 T HN 0.837 nan 8.240 nan 0.000 0.457 126 R N 1.722 122.288 120.500 0.109 0.000 2.090 126 R HA -0.035 4.294 4.340 -0.019 0.000 0.228 126 R C 2.479 178.793 176.300 0.024 0.000 1.110 126 R CA 1.781 57.890 56.100 0.015 0.000 0.973 126 R CB -1.390 28.846 30.300 -0.105 0.000 0.869 126 R HN 0.530 nan 8.270 nan 0.000 0.440 127 T N -1.277 113.295 114.554 0.030 0.000 2.857 127 T HA 0.119 4.458 4.350 -0.019 0.000 0.266 127 T C 2.226 176.959 174.700 0.057 0.000 1.048 127 T CA 0.766 62.883 62.100 0.029 0.000 1.139 127 T CB -0.190 68.691 68.868 0.021 0.000 0.874 127 T HN 0.358 nan 8.240 nan 0.000 0.455 128 A N 1.983 124.848 122.820 0.074 0.000 1.873 128 A HA -0.007 4.301 4.320 -0.019 0.000 0.215 128 A C 2.711 180.364 177.584 0.115 0.000 1.186 128 A CA 1.875 53.969 52.037 0.096 0.000 0.616 128 A CB -1.218 17.831 19.000 0.083 0.000 0.823 128 A HN 0.502 nan 8.150 nan 0.000 0.442 129 S N 0.019 115.794 115.700 0.125 0.000 2.380 129 S HA -0.211 4.248 4.470 -0.019 0.000 0.229 129 S C 1.791 176.456 174.600 0.109 0.000 1.043 129 S CA 1.779 60.063 58.200 0.141 0.000 1.038 129 S CB -0.586 62.748 63.200 0.222 0.000 0.872 129 S HN 0.539 nan 8.310 nan 0.000 0.456 130 I N 1.069 121.689 120.570 0.083 0.000 2.226 130 I HA -0.182 3.977 4.170 -0.019 0.000 0.245 130 I C 2.518 178.693 176.117 0.096 0.000 1.100 130 I CA 1.218 62.557 61.300 0.066 0.000 1.374 130 I CB -0.759 37.259 38.000 0.029 0.000 1.057 130 I HN 0.283 nan 8.210 nan 0.000 0.413 131 T N 0.269 114.886 114.554 0.105 0.000 2.746 131 T HA -0.109 4.229 4.350 -0.019 0.000 0.267 131 T C 1.866 176.660 174.700 0.156 0.000 1.039 131 T CA 1.527 63.710 62.100 0.138 0.000 1.142 131 T CB -0.632 68.345 68.868 0.182 0.000 0.866 131 T HN 0.572 nan 8.240 nan 0.000 0.444 132 G N 0.822 109.716 108.800 0.155 0.000 2.403 132 G HA2 0.081 4.030 3.960 -0.019 0.000 0.216 132 G HA3 0.081 4.030 3.960 -0.019 0.000 0.216 132 G C 1.829 176.768 174.900 0.064 0.000 1.154 132 G CA 0.743 45.913 45.100 0.117 0.000 0.784 132 G HN 0.555 nan 8.290 nan 0.000 0.538 133 A N 0.590 123.459 122.820 0.081 0.000 1.933 133 A HA 0.023 4.332 4.320 -0.019 0.000 0.218 133 A C 2.120 179.722 177.584 0.030 0.000 1.175 133 A CA 1.572 53.641 52.037 0.052 0.000 0.628 133 A CB -0.561 18.476 19.000 0.062 0.000 0.814 133 A HN 0.396 nan 8.150 nan 0.000 0.444 134 F N 0.621 120.533 119.950 -0.062 0.000 2.069 134 F HA -0.175 4.341 4.527 -0.018 0.000 0.298 134 F C 1.952 177.678 175.800 -0.123 0.000 1.113 134 F CA 1.827 59.769 58.000 -0.097 0.000 1.214 134 F CB -0.435 38.512 39.000 -0.088 0.000 0.978 134 F HN 0.151 nan 8.300 nan 0.000 0.474 135 L N -0.023 121.102 121.223 -0.163 0.000 2.013 135 L HA -0.279 4.050 4.340 -0.019 0.000 0.212 135 L C 2.824 179.533 176.870 -0.268 0.000 1.073 135 L CA 1.399 56.073 54.840 -0.277 0.000 0.753 135 L CB -1.289 40.626 42.059 -0.240 0.000 0.890 135 L HN 0.310 nan 8.230 nan 0.000 0.432 136 A N -0.267 122.455 122.820 -0.163 0.000 1.883 136 A HA -0.318 3.990 4.320 -0.019 0.000 0.217 136 A C 2.338 179.822 177.584 -0.167 0.000 1.186 136 A CA 2.285 54.253 52.037 -0.115 0.000 0.624 136 A CB -0.646 18.326 19.000 -0.047 0.000 0.822 136 A HN 0.486 nan 8.150 nan 0.000 0.444 137 M N -0.424 119.044 119.600 -0.221 0.000 2.159 137 M HA -0.132 4.337 4.480 -0.019 0.000 0.263 137 M C 2.214 178.309 176.300 -0.341 0.000 1.063 137 M CA 1.789 56.940 55.300 -0.249 0.000 1.110 137 M CB -0.259 32.189 32.600 -0.253 0.000 1.374 137 M HN 0.415 nan 8.290 nan 0.000 0.411 138 A N 0.712 123.208 122.820 -0.539 0.000 1.902 138 A HA -0.129 4.179 4.320 -0.019 0.000 0.217 138 A C 1.965 179.370 177.584 -0.299 0.000 1.181 138 A CA 1.672 53.385 52.037 -0.541 0.000 0.623 138 A CB -0.948 17.588 19.000 -0.774 0.000 0.818 138 A HN 0.632 nan 8.150 nan 0.000 0.443 139 I N -0.394 120.036 120.570 -0.233 0.000 2.252 139 I HA -0.244 3.915 4.170 -0.019 0.000 0.245 139 I C 2.935 178.984 176.117 -0.113 0.000 1.102 139 I CA 0.974 62.191 61.300 -0.140 0.000 1.385 139 I CB -0.290 37.650 38.000 -0.100 0.000 1.064 139 I HN 0.358 nan 8.210 nan 0.000 0.414 140 A N 0.973 123.721 122.820 -0.119 0.000 1.898 140 A HA -0.127 4.182 4.320 -0.019 0.000 0.216 140 A C 2.285 179.815 177.584 -0.091 0.000 1.181 140 A CA 1.337 53.320 52.037 -0.089 0.000 0.620 140 A CB -0.693 18.259 19.000 -0.079 0.000 0.819 140 A HN 0.362 nan 8.150 nan 0.000 0.442 141 I N -0.384 120.112 120.570 -0.123 0.000 2.315 141 I HA -0.153 4.005 4.170 -0.019 0.000 0.248 141 I C 2.673 178.733 176.117 -0.095 0.000 1.117 141 I CA 0.955 62.188 61.300 -0.111 0.000 1.404 141 I CB -0.608 37.304 38.000 -0.146 0.000 1.071 141 I HN 0.400 nan 8.210 nan 0.000 0.419 142 G N 1.182 109.917 108.800 -0.108 0.000 2.442 142 G HA2 -0.242 3.707 3.960 -0.019 0.000 0.219 142 G HA3 -0.242 3.707 3.960 -0.019 0.000 0.219 142 G C 1.731 176.596 174.900 -0.057 0.000 1.141 142 G CA 0.634 45.685 45.100 -0.082 0.000 0.763 142 G HN 0.340 nan 8.290 nan 0.000 0.554 143 K N -0.580 119.787 120.400 -0.056 0.000 2.148 143 K HA 0.077 4.386 4.320 -0.019 0.000 0.204 143 K C 2.348 178.927 176.600 -0.036 0.000 1.050 143 K CA 0.397 56.659 56.287 -0.041 0.000 0.942 143 K CB -0.175 32.301 32.500 -0.040 0.000 0.724 143 K HN 0.149 nan 8.250 nan 0.000 0.446 144 L N 1.115 122.313 121.223 -0.041 0.000 2.056 144 L HA -0.132 4.197 4.340 -0.019 0.000 0.207 144 L C 2.066 178.919 176.870 -0.028 0.000 1.078 144 L CA 1.508 56.329 54.840 -0.032 0.000 0.749 144 L CB -0.371 41.666 42.059 -0.036 0.000 0.901 144 L HN 0.134 nan 8.230 nan 0.000 0.433 145 I N -0.968 119.582 120.570 -0.034 0.000 2.163 145 I HA -0.321 3.837 4.170 -0.019 0.000 0.243 145 I C 2.640 178.744 176.117 -0.021 0.000 1.085 145 I CA 1.208 62.491 61.300 -0.028 0.000 1.347 145 I CB -0.393 37.587 38.000 -0.034 0.000 1.044 145 I HN 0.244 nan 8.210 nan 0.000 0.408 146 K N 1.389 121.775 120.400 -0.023 0.000 2.032 146 K HA -0.165 4.144 4.320 -0.019 0.000 0.209 146 K C 1.918 178.510 176.600 -0.014 0.000 1.048 146 K CA 1.832 58.109 56.287 -0.017 0.000 0.927 146 K CB -0.252 32.237 32.500 -0.018 0.000 0.712 146 K HN 0.322 nan 8.250 nan 0.000 0.441 147 A N 0.222 123.033 122.820 -0.015 0.000 2.264 147 A HA 0.099 4.407 4.320 -0.019 0.000 0.207 147 A C 1.262 178.840 177.584 -0.010 0.000 1.196 147 A CA 1.201 53.230 52.037 -0.012 0.000 0.778 147 A CB -0.819 18.173 19.000 -0.013 0.000 0.779 147 A HN 0.553 nan 8.150 nan 0.000 0.483 148 G N -1.339 107.455 108.800 -0.011 0.000 2.200 148 G HA2 -0.367 3.581 3.960 -0.019 0.000 0.267 148 G HA3 -0.367 3.581 3.960 -0.019 0.000 0.267 148 G C 0.988 175.883 174.900 -0.007 0.000 0.993 148 G CA 1.316 46.411 45.100 -0.008 0.000 0.701 148 G HN 0.802 nan 8.290 nan 0.000 0.524 149 T N -0.531 114.017 114.554 -0.009 0.000 3.113 149 T HA 0.284 4.623 4.350 -0.019 0.000 0.263 149 T C 2.022 176.718 174.700 -0.006 0.000 1.143 149 T CA 1.700 63.796 62.100 -0.007 0.000 1.090 149 T CB -0.271 68.593 68.868 -0.007 0.000 0.922 149 T HN 1.154 nan 8.240 nan 0.000 0.521 150 I N -4.683 115.882 120.570 -0.009 0.000 5.139 150 I HA 0.449 4.607 4.170 -0.019 0.000 0.334 150 I C 0.244 176.356 176.117 -0.009 0.000 1.217 150 I CA -0.577 60.717 61.300 -0.009 0.000 1.448 150 I CB -0.012 37.979 38.000 -0.014 0.000 1.538 150 I HN -0.224 nan 8.210 nan 0.000 0.527 151 K N 2.714 123.108 120.400 -0.010 0.000 4.040 151 K HA -0.181 4.127 4.320 -0.019 0.000 0.279 151 K C -0.401 176.194 176.600 -0.009 0.000 0.890 151 K CA 1.308 57.590 56.287 -0.009 0.000 0.782 151 K CB -1.164 31.332 32.500 -0.005 0.000 1.613 151 K HN 0.696 nan 8.250 nan 0.000 0.440 152 T N 0.193 114.740 114.554 -0.012 0.000 4.013 152 T HA 0.028 4.366 4.350 -0.019 0.000 0.431 152 T C -1.677 173.011 174.700 -0.019 0.000 1.108 152 T CA -0.855 61.238 62.100 -0.012 0.000 1.053 152 T CB 0.482 69.345 68.868 -0.008 0.000 1.295 152 T HN 0.345 nan 8.240 nan 0.000 0.437 153 N N 5.478 124.166 118.700 -0.021 0.000 2.416 153 N HA 0.314 5.043 4.740 -0.019 0.000 0.265 153 N C -1.560 173.931 175.510 -0.031 0.000 1.195 153 N CA -1.611 51.420 53.050 -0.032 0.000 0.943 153 N CB 1.551 40.020 38.487 -0.029 0.000 1.115 153 N HN 0.368 nan 8.380 nan 0.000 0.481 154 P HA 0.058 nan 4.420 nan 0.000 0.217 154 P C 0.044 177.322 177.300 -0.038 0.000 1.154 154 P CA 0.626 63.703 63.100 -0.037 0.000 0.841 154 P CB 0.245 31.917 31.700 -0.047 0.000 0.788 155 I N 0.837 121.374 120.570 -0.056 0.000 2.742 155 I HA -0.075 4.083 4.170 -0.019 0.000 0.287 155 I C 1.605 177.709 176.117 -0.021 0.000 1.186 155 I CA 0.692 61.969 61.300 -0.040 0.000 1.417 155 I CB 0.329 38.274 38.000 -0.091 0.000 1.377 155 I HN 0.081 nan 8.210 nan 0.000 0.556 156 T N 0.295 114.847 114.554 -0.003 0.000 3.044 156 T HA 0.146 4.484 4.350 -0.019 0.000 0.250 156 T C 0.291 174.998 174.700 0.013 0.000 1.081 156 T CA -0.021 62.081 62.100 0.003 0.000 1.040 156 T CB 0.266 69.135 68.868 0.002 0.000 0.962 156 T HN 0.621 nan 8.240 nan 0.000 0.506 157 D N -0.972 119.431 120.400 0.005 0.000 2.728 157 D HA 0.310 4.939 4.640 -0.019 0.000 0.249 157 D C -1.487 174.759 176.300 -0.090 0.000 1.225 157 D CA -0.871 53.139 54.000 0.015 0.000 0.748 157 D CB 0.935 41.735 40.800 0.001 0.000 1.326 157 D HN 0.041 nan 8.370 nan 0.000 0.426 158 F N 0.648 120.491 119.950 -0.178 0.000 2.444 158 F HA 0.437 4.963 4.527 -0.002 0.000 0.331 158 F C 0.581 175.907 175.800 -0.789 0.000 1.167 158 F CA -0.015 57.660 58.000 -0.542 0.000 1.262 158 F CB 0.619 39.456 39.000 -0.272 0.000 1.196 158 F HN 0.171 nan 8.300 nan 0.000 0.583 159 L N 1.937 122.463 121.223 -1.161 0.000 2.464 159 L HA 0.806 5.135 4.340 -0.019 0.000 0.266 159 L C -1.320 175.308 176.870 -0.403 0.000 0.965 159 L CA -0.236 54.205 54.840 -0.666 0.000 0.833 159 L CB 1.710 43.401 42.059 -0.614 0.000 1.296 159 L HN 0.665 nan 8.230 nan 0.000 0.405 160 A N 3.397 126.102 122.820 -0.192 0.000 2.594 160 A HA 1.019 5.327 4.320 -0.019 0.000 0.295 160 A C -1.611 175.941 177.584 -0.053 0.000 1.071 160 A CA -0.024 51.969 52.037 -0.075 0.000 0.685 160 A CB 1.677 20.655 19.000 -0.035 0.000 1.285 160 A HN 1.328 nan 8.150 nan 0.000 0.405 161 A N 0.302 123.116 122.820 -0.010 0.000 2.469 161 A HA 0.937 5.246 4.320 -0.019 0.000 0.299 161 A C -1.121 176.466 177.584 0.006 0.000 1.098 161 A CA -0.412 51.620 52.037 -0.008 0.000 0.737 161 A CB 1.283 20.283 19.000 -0.001 0.000 1.312 161 A HN 1.987 nan 8.150 nan 0.000 0.414 162 I N -0.080 120.490 120.570 -0.001 0.000 3.181 162 I HA 0.653 4.812 4.170 -0.019 0.000 0.311 162 I C -0.370 175.744 176.117 -0.005 0.000 1.287 162 I CA 0.124 61.424 61.300 -0.000 0.000 0.958 162 I CB 2.406 40.402 38.000 -0.007 0.000 1.294 162 I HN 0.934 nan 8.210 nan 0.000 0.467 163 S N 3.913 119.607 115.700 -0.011 0.000 2.536 163 S HA 0.947 5.406 4.470 -0.019 0.000 0.298 163 S C -0.789 173.789 174.600 -0.037 0.000 1.083 163 S CA -0.304 57.882 58.200 -0.023 0.000 0.995 163 S CB 1.511 64.697 63.200 -0.023 0.000 1.058 163 S HN 1.179 nan 8.310 nan 0.000 0.488 164 V N -1.121 118.761 119.914 -0.053 0.000 3.102 164 V HA 1.074 5.183 4.120 -0.019 0.000 0.312 164 V C 0.185 176.218 176.094 -0.103 0.000 1.135 164 V CA -0.230 62.027 62.300 -0.071 0.000 1.022 164 V CB 1.193 32.977 31.823 -0.064 0.000 1.056 164 V HN 1.508 nan 8.190 nan 0.000 0.436 165 G N 0.508 109.237 108.800 -0.118 0.000 2.576 165 G HA2 0.668 4.616 3.960 -0.019 0.000 0.290 165 G HA3 0.668 4.616 3.960 -0.019 0.000 0.290 165 G C -1.973 172.844 174.900 -0.138 0.000 1.442 165 G CA -0.784 44.233 45.100 -0.139 0.000 0.792 165 G HN 0.877 nan 8.290 nan 0.000 0.491 166 I N 0.595 121.086 120.570 -0.133 0.000 2.465 166 I HA 0.386 4.545 4.170 -0.019 0.000 0.291 166 I C -1.073 174.995 176.117 -0.082 0.000 1.014 166 I CA -0.584 60.654 61.300 -0.103 0.000 1.093 166 I CB 2.309 40.259 38.000 -0.084 0.000 1.267 166 I HN 0.522 nan 8.210 nan 0.000 0.431 167 D N 3.965 124.319 120.400 -0.076 0.000 2.252 167 D HA 0.239 4.867 4.640 -0.019 0.000 0.245 167 D C 0.833 177.120 176.300 -0.022 0.000 1.009 167 D CA -0.605 53.362 54.000 -0.056 0.000 0.870 167 D CB 2.045 42.805 40.800 -0.067 0.000 1.251 167 D HN 0.449 nan 8.370 nan 0.000 0.460 168 K N 1.508 121.902 120.400 -0.010 0.000 2.009 168 K HA -0.217 4.092 4.320 -0.019 0.000 0.210 168 K C 1.427 178.038 176.600 0.019 0.000 1.049 168 K CA 2.062 58.353 56.287 0.007 0.000 0.929 168 K CB 0.106 32.611 32.500 0.007 0.000 0.714 168 K HN 0.655 nan 8.250 nan 0.000 0.440 169 E N -1.097 119.118 120.200 0.026 0.000 2.216 169 E HA -0.080 4.259 4.350 -0.019 0.000 0.192 169 E C 1.944 178.581 176.600 0.060 0.000 0.973 169 E CA 0.077 56.502 56.400 0.043 0.000 0.851 169 E CB 0.070 29.799 29.700 0.049 0.000 0.804 169 E HN 0.223 nan 8.360 nan 0.000 0.477 170 Q N 0.858 120.687 119.800 0.048 0.000 2.163 170 Q HA 0.147 4.475 4.340 -0.019 0.000 0.198 170 Q C 1.196 177.208 176.000 0.019 0.000 0.954 170 Q CA 1.190 57.022 55.803 0.048 0.000 0.851 170 Q CB 0.729 29.462 28.738 -0.008 0.000 0.928 170 Q HN 0.398 nan 8.270 nan 0.000 0.459 171 G N 0.896 109.687 108.800 -0.016 0.000 2.466 171 G HA2 -0.242 3.706 3.960 -0.019 0.000 0.218 171 G HA3 -0.242 3.706 3.960 -0.019 0.000 0.218 171 G C -0.374 174.456 174.900 -0.117 0.000 1.237 171 G CA -0.404 44.694 45.100 -0.003 0.000 0.954 171 G HN 0.183 nan 8.290 nan 0.000 0.580 172 I N 1.593 122.112 120.570 -0.086 0.000 2.496 172 I HA 0.445 4.604 4.170 -0.019 0.000 0.285 172 I C 0.621 176.588 176.117 -0.251 0.000 1.080 172 I CA 0.038 61.271 61.300 -0.112 0.000 1.404 172 I CB 0.443 38.436 38.000 -0.011 0.000 1.403 172 I HN 0.380 nan 8.210 nan 0.000 0.539 173 L N 6.436 127.541 121.223 -0.196 0.000 2.309 173 L HA 0.614 4.943 4.340 -0.019 0.000 0.261 173 L C -0.977 175.835 176.870 -0.098 0.000 1.021 173 L CA -0.997 53.730 54.840 -0.188 0.000 0.823 173 L CB 2.256 44.201 42.059 -0.190 0.000 1.366 173 L HN 0.371 nan 8.230 nan 0.000 0.423 174 L N 1.242 122.426 121.223 -0.065 0.000 2.385 174 L HA 0.540 4.869 4.340 -0.019 0.000 0.273 174 L C -0.767 176.083 176.870 -0.033 0.000 0.990 174 L CA 0.133 54.950 54.840 -0.038 0.000 0.821 174 L CB 1.507 43.556 42.059 -0.016 0.000 1.279 174 L HN 0.624 nan 8.230 nan 0.000 0.412 175 D N 3.532 123.914 120.400 -0.030 0.000 3.187 175 D HA -0.182 4.446 4.640 -0.019 0.000 0.244 175 D C -0.983 175.301 176.300 -0.027 0.000 1.114 175 D CA 0.889 54.876 54.000 -0.022 0.000 0.920 175 D CB -0.568 40.223 40.800 -0.015 0.000 0.970 175 D HN 0.546 nan 8.370 nan 0.000 0.418 176 L N 1.423 122.623 121.223 -0.037 0.000 2.426 176 L HA 0.254 4.583 4.340 -0.019 0.000 0.271 176 L C 1.534 178.389 176.870 -0.024 0.000 1.169 176 L CA -0.643 54.169 54.840 -0.047 0.000 0.836 176 L CB 0.319 42.336 42.059 -0.070 0.000 1.112 176 L HN 0.344 nan 8.230 nan 0.000 0.465 177 N N 0.588 119.275 118.700 -0.022 0.000 2.476 177 N HA 0.019 4.748 4.740 -0.019 0.000 0.287 177 N C 0.716 176.243 175.510 0.029 0.000 1.262 177 N CA -0.537 52.525 53.050 0.020 0.000 0.980 177 N CB 0.213 38.714 38.487 0.024 0.000 1.163 177 N HN 0.514 nan 8.380 nan 0.000 0.592 178 Y N -0.568 119.713 120.300 -0.030 0.000 2.165 178 Y HA -0.231 4.307 4.550 -0.019 0.000 0.286 178 Y C 2.347 178.221 175.900 -0.044 0.000 1.155 178 Y CA 2.443 60.526 58.100 -0.028 0.000 1.164 178 Y CB -0.257 38.192 38.460 -0.018 0.000 0.978 178 Y HN 0.859 nan 8.280 nan 0.000 0.513 179 E N 0.328 120.501 120.200 -0.045 0.000 2.047 179 E HA -0.194 4.145 4.350 -0.019 0.000 0.191 179 E C 1.777 178.247 176.600 -0.217 0.000 0.987 179 E CA 2.075 58.391 56.400 -0.141 0.000 0.799 179 E CB -0.609 29.050 29.700 -0.069 0.000 0.752 179 E HN 0.630 nan 8.360 nan 0.000 0.449 180 E N 0.112 120.197 120.200 -0.191 0.000 2.110 180 E HA -0.202 4.136 4.350 -0.019 0.000 0.193 180 E C 1.651 178.145 176.600 -0.177 0.000 0.988 180 E CA 1.313 57.597 56.400 -0.192 0.000 0.804 180 E CB -0.210 29.399 29.700 -0.152 0.000 0.745 180 E HN 0.460 nan 8.360 nan 0.000 0.458 181 D N 0.142 120.428 120.400 -0.189 0.000 2.183 181 D HA -0.081 4.547 4.640 -0.019 0.000 0.203 181 D C 1.994 178.162 176.300 -0.220 0.000 0.969 181 D CA 0.837 54.726 54.000 -0.184 0.000 0.842 181 D CB 0.061 40.758 40.800 -0.172 0.000 0.957 181 D HN -0.095 nan 8.370 nan 0.000 0.484 182 S N -1.364 114.149 115.700 -0.312 0.000 2.428 182 S HA -0.023 4.435 4.470 -0.019 0.000 0.230 182 S C 1.765 176.261 174.600 -0.173 0.000 1.014 182 S CA 1.024 59.051 58.200 -0.289 0.000 0.957 182 S CB -0.053 62.907 63.200 -0.400 0.000 0.784 182 S HN 0.228 nan 8.310 nan 0.000 0.499 183 S N 1.012 116.616 115.700 -0.159 0.000 2.503 183 S HA 0.426 4.884 4.470 -0.019 0.000 0.215 183 S C 0.682 175.226 174.600 -0.093 0.000 1.003 183 S CA 0.104 58.236 58.200 -0.112 0.000 0.910 183 S CB 0.185 63.315 63.200 -0.117 0.000 0.790 183 S HN 0.577 nan 8.310 nan 0.000 0.514 184 A N 2.501 125.257 122.820 -0.107 0.000 2.511 184 A HA 0.166 4.475 4.320 -0.019 0.000 0.242 184 A C 1.120 178.665 177.584 -0.066 0.000 1.069 184 A CA -0.283 51.699 52.037 -0.090 0.000 0.763 184 A CB 0.160 19.096 19.000 -0.106 0.000 1.001 184 A HN 0.560 nan 8.150 nan 0.000 0.498 185 E N 1.466 121.639 120.200 -0.046 0.000 2.385 185 E HA 0.192 4.531 4.350 -0.019 0.000 0.194 185 E C -0.404 176.192 176.600 -0.006 0.000 1.013 185 E CA 0.354 56.743 56.400 -0.017 0.000 0.866 185 E CB 0.054 29.755 29.700 0.002 0.000 0.832 185 E HN 0.259 nan 8.360 nan 0.000 0.500 186 V N 2.557 122.443 119.914 -0.048 0.000 2.612 186 V HA 0.213 4.322 4.120 -0.019 0.000 0.301 186 V C -1.563 174.440 176.094 -0.153 0.000 1.059 186 V CA -0.972 61.272 62.300 -0.092 0.000 0.886 186 V CB 1.816 33.541 31.823 -0.164 0.000 1.007 186 V HN 0.325 nan 8.190 nan 0.000 0.426 187 D N 3.769 124.087 120.400 -0.136 0.000 2.671 187 D HA 0.786 5.414 4.640 -0.019 0.000 0.232 187 D C -0.580 175.643 176.300 -0.129 0.000 1.114 187 D CA -0.753 53.170 54.000 -0.129 0.000 0.858 187 D CB 2.459 43.206 40.800 -0.089 0.000 1.544 187 D HN 0.531 nan 8.370 nan 0.000 0.471 188 M N 1.244 120.773 119.600 -0.118 0.000 2.421 188 M HA 0.414 4.882 4.480 -0.019 0.000 0.287 188 M C -2.114 174.157 176.300 -0.048 0.000 1.183 188 M CA -0.507 54.740 55.300 -0.088 0.000 0.916 188 M CB 2.098 34.621 32.600 -0.129 0.000 1.701 188 M HN 0.520 nan 8.290 nan 0.000 0.470 189 N N 2.525 121.212 118.700 -0.022 0.000 2.392 189 N HA 0.652 5.380 4.740 -0.019 0.000 0.283 189 N C -1.557 173.965 175.510 0.020 0.000 1.003 189 N CA -0.769 52.277 53.050 -0.006 0.000 0.892 189 N CB 2.429 40.910 38.487 -0.010 0.000 1.193 189 N HN 0.275 nan 8.380 nan 0.000 0.487 190 V N 2.833 122.766 119.914 0.032 0.000 2.864 190 V HA 0.585 4.693 4.120 -0.019 0.000 0.314 190 V C -0.266 175.850 176.094 0.037 0.000 1.073 190 V CA -0.720 61.625 62.300 0.075 0.000 0.956 190 V CB 2.021 33.909 31.823 0.107 0.000 1.023 190 V HN 0.547 nan 8.190 nan 0.000 0.435 191 I N 3.581 124.182 120.570 0.052 0.000 2.548 191 I HA 0.542 4.700 4.170 -0.019 0.000 0.287 191 I C -0.623 175.467 176.117 -0.046 0.000 1.103 191 I CA -0.172 61.125 61.300 -0.006 0.000 1.049 191 I CB 1.850 39.851 38.000 0.002 0.000 1.232 191 I HN 0.463 nan 8.210 nan 0.000 0.429 192 M N 3.570 123.092 119.600 -0.129 0.000 2.745 192 M HA 0.548 5.016 4.480 -0.019 0.000 0.290 192 M C -0.271 175.927 176.300 -0.170 0.000 1.262 192 M CA -0.720 54.457 55.300 -0.204 0.000 0.795 192 M CB 2.917 35.293 32.600 -0.373 0.000 1.758 192 M HN 0.611 nan 8.290 nan 0.000 0.461 193 T N -2.355 112.101 114.554 -0.163 0.000 2.950 193 T HA 0.501 4.839 4.350 -0.019 0.000 0.288 193 T C 1.007 175.641 174.700 -0.110 0.000 1.035 193 T CA -0.305 61.716 62.100 -0.132 0.000 1.028 193 T CB 1.471 70.285 68.868 -0.090 0.000 1.109 193 T HN 0.805 nan 8.240 nan 0.000 0.514 194 G N 0.472 109.235 108.800 -0.061 0.000 2.475 194 G HA2 -0.243 3.706 3.960 -0.019 0.000 0.220 194 G HA3 -0.243 3.706 3.960 -0.019 0.000 0.220 194 G C 1.602 176.469 174.900 -0.055 0.000 1.125 194 G CA 1.074 46.146 45.100 -0.048 0.000 0.755 194 G HN 0.846 nan 8.290 nan 0.000 0.565 195 S N 0.077 115.753 115.700 -0.040 0.000 2.584 195 S HA 0.230 4.688 4.470 -0.019 0.000 0.240 195 S C 1.927 176.490 174.600 -0.061 0.000 0.975 195 S CA 1.261 59.439 58.200 -0.036 0.000 0.949 195 S CB -0.627 62.561 63.200 -0.019 0.000 0.761 195 S HN 1.604 nan 8.310 nan 0.000 0.536 196 G N 1.137 109.875 108.800 -0.104 0.000 2.147 196 G HA2 -0.219 3.730 3.960 -0.019 0.000 0.244 196 G HA3 -0.219 3.730 3.960 -0.019 0.000 0.244 196 G C -0.067 174.719 174.900 -0.191 0.000 1.005 196 G CA 0.064 45.072 45.100 -0.153 0.000 0.713 196 G HN 0.531 nan 8.290 nan 0.000 0.515 197 R N -0.675 119.736 120.500 -0.147 0.000 2.474 197 R HA 0.593 4.922 4.340 -0.019 0.000 0.295 197 R C -0.100 176.124 176.300 -0.127 0.000 0.980 197 R CA -0.762 55.295 56.100 -0.072 0.000 0.934 197 R CB 0.781 31.083 30.300 0.003 0.000 1.101 197 R HN 0.093 nan 8.270 nan 0.000 0.469 198 F N 0.422 120.361 119.950 -0.018 0.000 2.418 198 F HA 0.060 4.579 4.527 -0.013 0.000 0.341 198 F C 1.603 177.389 175.800 -0.023 0.000 1.120 198 F CA -0.164 57.824 58.000 -0.020 0.000 1.232 198 F CB 0.654 39.646 39.000 -0.013 0.000 1.175 198 F HN 0.180 nan 8.300 nan 0.000 0.569 199 V N 0.180 120.180 119.914 0.143 0.000 3.307 199 V HA 0.151 4.260 4.120 -0.019 0.000 0.244 199 V C -0.287 175.853 176.094 0.077 0.000 1.196 199 V CA 0.478 62.819 62.300 0.068 0.000 1.132 199 V CB 0.493 32.319 31.823 0.006 0.000 0.875 199 V HN 0.818 nan 8.190 nan 0.000 0.468 200 E N 0.494 120.760 120.200 0.110 0.000 2.431 200 E HA 0.478 4.817 4.350 -0.019 0.000 0.287 200 E C -2.098 174.566 176.600 0.107 0.000 1.032 200 E CA -0.679 55.770 56.400 0.080 0.000 0.839 200 E CB 1.626 31.347 29.700 0.034 0.000 1.218 200 E HN 0.125 nan 8.360 nan 0.000 0.424 201 L N 0.885 122.150 121.223 0.070 0.000 2.434 201 L HA 0.713 5.042 4.340 -0.019 0.000 0.260 201 L C -1.311 175.573 176.870 0.024 0.000 0.983 201 L CA -0.636 54.242 54.840 0.063 0.000 0.820 201 L CB 1.852 43.947 42.059 0.061 0.000 1.361 201 L HN 0.634 nan 8.230 nan 0.000 0.410 202 Q N 0.774 120.586 119.800 0.020 0.000 2.374 202 Q HA 0.708 5.036 4.340 -0.019 0.000 0.250 202 Q C -1.239 174.768 176.000 0.012 0.000 0.918 202 Q CA -0.351 55.462 55.803 0.017 0.000 0.778 202 Q CB 1.865 30.609 28.738 0.009 0.000 1.328 202 Q HN 1.192 nan 8.270 nan 0.000 0.445 203 G N 1.830 110.654 108.800 0.039 0.000 2.388 203 G HA2 0.722 4.671 3.960 -0.019 0.000 0.330 203 G HA3 0.722 4.671 3.960 -0.019 0.000 0.330 203 G C -0.830 174.137 174.900 0.113 0.000 1.142 203 G CA -0.236 44.880 45.100 0.028 0.000 0.908 203 G HN 0.456 nan 8.290 nan 0.000 0.473 204 T N -0.083 114.512 114.554 0.070 0.000 2.916 204 T HA 0.674 5.013 4.350 -0.019 0.000 0.305 204 T C -0.084 174.703 174.700 0.146 0.000 1.119 204 T CA -0.430 61.746 62.100 0.127 0.000 1.008 204 T CB 2.156 71.056 68.868 0.053 0.000 1.129 204 T HN 0.828 nan 8.240 nan 0.000 0.480 205 G N 0.789 109.708 108.800 0.199 0.000 2.478 205 G HA2 0.583 4.532 3.960 -0.019 0.000 0.317 205 G HA3 0.583 4.532 3.960 -0.019 0.000 0.317 205 G C -1.038 173.911 174.900 0.082 0.000 1.259 205 G CA -0.421 44.785 45.100 0.176 0.000 0.933 205 G HN 0.685 nan 8.290 nan 0.000 0.478 206 E N 2.171 122.398 120.200 0.046 0.000 2.046 206 E HA 0.197 4.536 4.350 -0.019 0.000 0.279 206 E C -0.106 176.506 176.600 0.020 0.000 0.989 206 E CA -0.194 56.219 56.400 0.021 0.000 0.798 206 E CB 0.311 30.011 29.700 -0.001 0.000 1.086 206 E HN 0.690 nan 8.360 nan 0.000 0.399 207 E N 1.115 121.327 120.200 0.020 0.000 2.360 207 E HA -0.275 4.063 4.350 -0.019 0.000 0.238 207 E C -1.080 175.533 176.600 0.022 0.000 1.186 207 E CA 0.517 56.926 56.400 0.015 0.000 0.719 207 E CB -0.904 28.800 29.700 0.008 0.000 1.236 207 E HN 0.509 nan 8.360 nan 0.000 0.386 208 A N -0.511 122.331 122.820 0.037 0.000 2.581 208 A HA 0.615 4.924 4.320 -0.019 0.000 0.294 208 A C -0.211 177.423 177.584 0.083 0.000 1.035 208 A CA -0.171 51.897 52.037 0.051 0.000 0.684 208 A CB 1.458 20.490 19.000 0.054 0.000 1.282 208 A HN 0.211 nan 8.150 nan 0.000 0.417 209 T N -1.189 113.409 114.554 0.073 0.000 2.926 209 T HA 0.910 5.249 4.350 -0.019 0.000 0.289 209 T C -0.548 174.237 174.700 0.142 0.000 1.054 209 T CA -0.495 61.632 62.100 0.045 0.000 1.015 209 T CB 1.341 70.164 68.868 -0.075 0.000 1.167 209 T HN 1.698 nan 8.240 nan 0.000 0.526 210 F N -0.444 119.500 119.950 -0.011 0.000 2.569 210 F HA 0.763 5.279 4.527 -0.018 0.000 0.312 210 F C 0.229 176.024 175.800 -0.009 0.000 1.109 210 F CA -1.231 56.764 58.000 -0.009 0.000 0.919 210 F CB 0.965 39.959 39.000 -0.010 0.000 1.211 210 F HN 0.856 nan 8.300 nan 0.000 0.446 211 S N 1.577 117.341 115.700 0.106 0.000 2.617 211 S HA 0.239 4.698 4.470 -0.019 0.000 0.255 211 S C 1.196 175.847 174.600 0.085 0.000 1.318 211 S CA -0.077 58.143 58.200 0.033 0.000 0.978 211 S CB 0.856 64.082 63.200 0.043 0.000 0.961 211 S HN 0.944 nan 8.310 nan 0.000 0.582 212 R N 1.201 121.725 120.500 0.039 0.000 2.119 212 R HA -0.019 4.309 4.340 -0.019 0.000 0.222 212 R C 2.056 178.402 176.300 0.077 0.000 1.088 212 R CA 1.729 57.862 56.100 0.055 0.000 0.984 212 R CB -0.832 29.477 30.300 0.016 0.000 0.884 212 R HN 0.829 nan 8.270 nan 0.000 0.447 213 E N 0.253 120.491 120.200 0.064 0.000 2.204 213 E HA -0.156 4.183 4.350 -0.019 0.000 0.194 213 E C 0.837 177.481 176.600 0.073 0.000 0.989 213 E CA 1.050 57.484 56.400 0.057 0.000 0.824 213 E CB -0.292 29.433 29.700 0.042 0.000 0.756 213 E HN 0.356 nan 8.360 nan 0.000 0.477 214 D N 1.160 121.626 120.400 0.109 0.000 2.103 214 D HA -0.088 4.541 4.640 -0.019 0.000 0.199 214 D C 2.083 178.435 176.300 0.086 0.000 0.978 214 D CA 0.535 54.600 54.000 0.108 0.000 0.829 214 D CB -0.299 40.609 40.800 0.181 0.000 0.981 214 D HN 0.132 nan 8.370 nan 0.000 0.464 215 L N 1.164 122.491 121.223 0.174 0.000 2.079 215 L HA -0.152 4.177 4.340 -0.019 0.000 0.210 215 L C 1.434 178.343 176.870 0.064 0.000 1.081 215 L CA 1.683 56.599 54.840 0.127 0.000 0.752 215 L CB -0.632 41.576 42.059 0.248 0.000 0.896 215 L HN -0.118 nan 8.230 nan 0.000 0.433 216 N N -0.077 118.663 118.700 0.066 0.000 2.166 216 N HA -0.094 4.634 4.740 -0.019 0.000 0.186 216 N C 1.785 177.322 175.510 0.044 0.000 1.019 216 N CA 1.390 54.470 53.050 0.051 0.000 0.856 216 N CB -0.673 37.842 38.487 0.045 0.000 0.993 216 N HN 0.512 nan 8.380 nan 0.000 0.426 217 G N 0.350 109.172 108.800 0.036 0.000 2.402 217 G HA2 -0.131 3.818 3.960 -0.019 0.000 0.216 217 G HA3 -0.131 3.818 3.960 -0.019 0.000 0.216 217 G C 1.475 176.384 174.900 0.015 0.000 1.162 217 G CA 0.352 45.469 45.100 0.028 0.000 0.777 217 G HN 0.195 nan 8.290 nan 0.000 0.539 218 L N -0.052 121.168 121.223 -0.006 0.000 2.017 218 L HA 0.011 4.340 4.340 -0.019 0.000 0.208 218 L C 2.870 179.748 176.870 0.013 0.000 1.073 218 L CA 0.615 55.438 54.840 -0.029 0.000 0.745 218 L CB -0.382 41.618 42.059 -0.099 0.000 0.894 218 L HN 0.162 nan 8.230 nan 0.000 0.432 219 L N -0.586 120.666 121.223 0.049 0.000 2.131 219 L HA -0.125 4.203 4.340 -0.019 0.000 0.210 219 L C 2.615 179.546 176.870 0.102 0.000 1.092 219 L CA 1.151 56.065 54.840 0.123 0.000 0.759 219 L CB -1.034 41.120 42.059 0.159 0.000 0.903 219 L HN 0.333 nan 8.230 nan 0.000 0.435 220 G N -0.049 108.789 108.800 0.063 0.000 2.404 220 G HA2 -0.191 3.758 3.960 -0.019 0.000 0.215 220 G HA3 -0.191 3.758 3.960 -0.019 0.000 0.215 220 G C 1.613 176.527 174.900 0.023 0.000 1.174 220 G CA 0.299 45.425 45.100 0.043 0.000 0.780 220 G HN 0.190 nan 8.290 nan 0.000 0.537 221 L N 0.565 121.799 121.223 0.018 0.000 2.141 221 L HA -0.052 4.277 4.340 -0.019 0.000 0.209 221 L C 3.394 180.262 176.870 -0.002 0.000 1.094 221 L CA 0.930 55.774 54.840 0.007 0.000 0.763 221 L CB -0.374 41.686 42.059 0.002 0.000 0.908 221 L HN 0.347 nan 8.230 nan 0.000 0.437 222 A N 0.183 123.006 122.820 0.005 0.000 1.858 222 A HA -0.240 4.069 4.320 -0.019 0.000 0.216 222 A C 2.083 179.644 177.584 -0.039 0.000 1.190 222 A CA 1.712 53.746 52.037 -0.005 0.000 0.617 222 A CB -0.472 18.548 19.000 0.034 0.000 0.827 222 A HN 0.428 nan 8.150 nan 0.000 0.443 223 E N -0.422 119.749 120.200 -0.047 0.000 2.118 223 E HA -0.234 4.104 4.350 -0.019 0.000 0.195 223 E C 2.092 178.653 176.600 -0.065 0.000 0.992 223 E CA 1.527 57.871 56.400 -0.093 0.000 0.804 223 E CB -0.144 29.509 29.700 -0.079 0.000 0.741 223 E HN 0.698 nan 8.360 nan 0.000 0.458 224 K N 0.485 120.863 120.400 -0.036 0.000 2.002 224 K HA -0.134 4.175 4.320 -0.019 0.000 0.209 224 K C 2.243 178.826 176.600 -0.029 0.000 1.048 224 K CA 1.610 57.880 56.287 -0.028 0.000 0.930 224 K CB -0.342 32.151 32.500 -0.012 0.000 0.714 224 K HN 0.159 nan 8.250 nan 0.000 0.438 225 G N 1.291 110.077 108.800 -0.025 0.000 2.418 225 G HA2 -0.212 3.736 3.960 -0.019 0.000 0.217 225 G HA3 -0.212 3.736 3.960 -0.019 0.000 0.217 225 G C 1.529 176.414 174.900 -0.025 0.000 1.158 225 G CA 0.930 46.018 45.100 -0.021 0.000 0.771 225 G HN 0.307 nan 8.290 nan 0.000 0.545 226 I N 0.099 120.644 120.570 -0.043 0.000 2.394 226 I HA -0.117 4.041 4.170 -0.019 0.000 0.251 226 I C 2.840 178.920 176.117 -0.061 0.000 1.136 226 I CA 0.671 61.939 61.300 -0.054 0.000 1.425 226 I CB -0.005 37.940 38.000 -0.091 0.000 1.079 226 I HN 0.111 nan 8.210 nan 0.000 0.425 227 Q N 0.522 120.282 119.800 -0.067 0.000 2.230 227 Q HA -0.154 4.174 4.340 -0.019 0.000 0.202 227 Q C 1.916 177.883 176.000 -0.055 0.000 0.963 227 Q CA 1.259 57.019 55.803 -0.072 0.000 0.866 227 Q CB -0.040 28.656 28.738 -0.070 0.000 0.931 227 Q HN 0.573 nan 8.270 nan 0.000 0.452 228 E N -0.045 120.135 120.200 -0.034 0.000 2.112 228 E HA -0.047 4.292 4.350 -0.019 0.000 0.190 228 E C 2.071 178.675 176.600 0.007 0.000 0.979 228 E CA 0.325 56.714 56.400 -0.019 0.000 0.814 228 E CB 0.099 29.791 29.700 -0.013 0.000 0.762 228 E HN 0.231 nan 8.360 nan 0.000 0.460 229 L N 0.665 121.901 121.223 0.022 0.000 2.056 229 L HA -0.157 4.172 4.340 -0.019 0.000 0.207 229 L C 2.397 179.321 176.870 0.090 0.000 1.078 229 L CA 0.936 55.831 54.840 0.092 0.000 0.749 229 L CB -0.259 41.855 42.059 0.091 0.000 0.901 229 L HN 0.166 nan 8.230 nan 0.000 0.433 230 I N -0.176 120.390 120.570 -0.007 0.000 2.286 230 I HA -0.297 3.861 4.170 -0.019 0.000 0.248 230 I C 1.936 177.947 176.117 -0.177 0.000 1.115 230 I CA 1.245 62.491 61.300 -0.090 0.000 1.392 230 I CB -0.339 37.573 38.000 -0.147 0.000 1.065 230 I HN 0.257 nan 8.210 nan 0.000 0.418 231 D N 1.041 121.370 120.400 -0.118 0.000 2.104 231 D HA -0.177 4.451 4.640 -0.019 0.000 0.194 231 D C 2.191 178.463 176.300 -0.048 0.000 0.994 231 D CA 1.279 55.209 54.000 -0.117 0.000 0.830 231 D CB -0.046 40.714 40.800 -0.068 0.000 0.959 231 D HN 0.210 nan 8.370 nan 0.000 0.452 232 K N 0.086 120.518 120.400 0.055 0.000 2.147 232 K HA -0.113 4.195 4.320 -0.019 0.000 0.205 232 K C 2.178 178.904 176.600 0.210 0.000 1.049 232 K CA 0.807 57.201 56.287 0.179 0.000 0.936 232 K CB -0.048 32.630 32.500 0.297 0.000 0.722 232 K HN 0.238 nan 8.250 nan 0.000 0.446 233 Q N 0.627 120.497 119.800 0.117 0.000 2.170 233 Q HA -0.149 4.179 4.340 -0.019 0.000 0.203 233 Q C 1.810 177.854 176.000 0.072 0.000 0.976 233 Q CA 1.378 57.199 55.803 0.030 0.000 0.858 233 Q CB 0.070 28.906 28.738 0.163 0.000 0.907 233 Q HN 0.236 nan 8.270 nan 0.000 0.433 234 K N 0.627 120.959 120.400 -0.114 0.000 2.031 234 K HA -0.165 4.144 4.320 -0.019 0.000 0.205 234 K C 1.999 178.598 176.600 -0.001 0.000 1.049 234 K CA 1.465 57.669 56.287 -0.138 0.000 0.939 234 K CB 0.044 32.330 32.500 -0.356 0.000 0.717 234 K HN 0.304 nan 8.250 nan 0.000 0.438 235 E N 0.469 120.672 120.200 0.005 0.000 2.153 235 E HA -0.142 4.197 4.350 -0.019 0.000 0.194 235 E C 1.755 178.393 176.600 0.064 0.000 0.988 235 E CA 1.111 57.532 56.400 0.034 0.000 0.811 235 E CB -0.135 29.587 29.700 0.036 0.000 0.746 235 E HN -0.026 nan 8.360 nan 0.000 0.466 236 V N 0.688 120.657 119.914 0.091 0.000 2.379 236 V HA -0.153 3.956 4.120 -0.019 0.000 0.243 236 V C 2.238 178.370 176.094 0.063 0.000 1.035 236 V CA 1.118 63.478 62.300 0.099 0.000 1.035 236 V CB -0.293 31.622 31.823 0.153 0.000 0.673 236 V HN 0.198 nan 8.190 nan 0.000 0.457 237 L N 0.543 121.806 121.223 0.066 0.000 1.961 237 L HA 0.111 4.439 4.340 -0.019 0.000 0.210 237 L C 1.883 178.793 176.870 0.066 0.000 1.072 237 L CA 2.367 57.246 54.840 0.066 0.000 0.749 237 L CB -1.313 40.838 42.059 0.153 0.000 0.889 237 L HN 0.473 nan 8.230 nan 0.000 0.432 238 G N -0.863 107.992 108.800 0.091 0.000 2.702 238 G HA2 -0.528 3.421 3.960 -0.019 0.000 0.342 238 G HA3 -0.528 3.421 3.960 -0.019 0.000 0.342 238 G C 1.153 176.084 174.900 0.053 0.000 1.258 238 G CA 0.698 45.839 45.100 0.069 0.000 0.990 238 G HN 0.442 nan 8.290 nan 0.000 0.548 239 D N 1.144 121.565 120.400 0.035 0.000 2.311 239 D HA -0.097 4.532 4.640 -0.019 0.000 0.212 239 D C 2.607 178.914 176.300 0.011 0.000 0.972 239 D CA 1.717 55.730 54.000 0.022 0.000 0.887 239 D CB -0.332 40.479 40.800 0.018 0.000 0.915 239 D HN 0.518 nan 8.370 nan 0.000 0.497 240 S N -0.516 115.188 115.700 0.007 0.000 2.650 240 S HA 0.149 4.608 4.470 -0.019 0.000 0.219 240 S C 0.439 175.020 174.600 -0.032 0.000 0.960 240 S CA -0.443 57.748 58.200 -0.014 0.000 0.925 240 S CB 0.270 63.456 63.200 -0.023 0.000 0.775 240 S HN 0.206 nan 8.310 nan 0.000 0.525 241 L N 1.222 122.436 121.223 -0.015 0.000 2.787 241 L HA 0.473 4.802 4.340 -0.019 0.000 0.260 241 L C -2.990 173.884 176.870 0.006 0.000 0.921 241 L CA -1.003 53.818 54.840 -0.031 0.000 0.984 241 L CB 1.942 43.952 42.059 -0.082 0.000 1.519 241 L HN -0.080 nan 8.230 nan 0.000 0.452 242 P HA 0.723 nan 4.420 nan 0.000 0.296 242 P C -1.711 175.605 177.300 0.026 0.000 1.301 242 P CA -0.138 62.974 63.100 0.021 0.000 0.862 242 P CB 1.998 33.703 31.700 0.009 0.000 1.046 243 E N 0.000 120.233 120.200 0.056 0.000 2.725 243 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 243 E CA 0.000 56.440 56.400 0.066 0.000 0.976 243 E CB 0.000 29.755 29.700 0.091 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440