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 2ose_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYSLEDLPN SGKNPRVYMD IVLNNEIIGR LQIKLFRDAF PAGVENFVQL DATA SEQUENCE TNGKTYRXXX XXXXXXXXXX XXNRTYEGCK FHNVLHNNYI VSGDIYXXXX DATA SEQUENCE SSAGTVYCDE PIPPVFGDYF YPHESKGLLS LVPYTDESGN RYYDSTFMIT DATA SEQUENCE LDDIRPSNVL DELDRDQVVI GQVYGGLDVL DKINSMIKPY AGRKYPTFSI DATA SEQUENCE GKCGAYLDSS QAQR 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.144 0.000 0.988 1 M CB 0.000 32.412 32.600 -0.313 0.000 1.302 2 N N 0.186 118.812 118.700 -0.124 0.000 2.509 2 N HA 0.688 5.402 4.740 -0.044 0.000 0.280 2 N C -2.002 173.296 175.510 -0.353 0.000 1.306 2 N CA -0.394 52.579 53.050 -0.129 0.000 0.782 2 N CB 2.196 40.693 38.487 0.018 0.000 1.493 2 N HN 0.432 nan 8.380 nan 0.000 0.498 3 Y N -0.367 119.988 120.300 0.091 0.000 2.587 3 Y HA 0.419 4.944 4.550 -0.042 0.000 0.337 3 Y C 0.532 176.635 175.900 0.339 0.000 1.065 3 Y CA -0.651 57.563 58.100 0.190 0.000 1.126 3 Y CB 1.651 40.215 38.460 0.174 0.000 1.279 3 Y HN 0.292 nan 8.280 nan 0.000 0.489 4 S N 0.735 116.694 115.700 0.431 0.000 2.472 4 S HA 0.384 4.828 4.470 -0.044 0.000 0.303 4 S C 0.505 175.176 174.600 0.119 0.000 1.099 4 S CA -0.612 57.738 58.200 0.251 0.000 1.077 4 S CB 0.534 63.821 63.200 0.145 0.000 1.031 4 S HN 0.746 nan 8.310 nan 0.000 0.487 5 L N 3.419 124.585 121.223 -0.095 0.000 2.275 5 L HA -0.002 4.312 4.340 -0.044 0.000 0.215 5 L C 1.902 178.724 176.870 -0.081 0.000 1.119 5 L CA 1.000 55.679 54.840 -0.269 0.000 0.790 5 L CB -0.216 41.664 42.059 -0.299 0.000 0.919 5 L HN 0.606 nan 8.230 nan 0.000 0.443 6 E N -0.745 119.448 120.200 -0.011 0.000 2.216 6 E HA -0.100 4.224 4.350 -0.044 0.000 0.192 6 E C 0.300 176.923 176.600 0.038 0.000 0.988 6 E CA 0.633 57.042 56.400 0.016 0.000 0.834 6 E CB 0.090 29.806 29.700 0.026 0.000 0.772 6 E HN 0.146 nan 8.360 nan 0.000 0.479 7 D N -0.159 120.278 120.400 0.063 0.000 2.513 7 D HA 0.175 4.789 4.640 -0.044 0.000 0.295 7 D C -1.018 175.359 176.300 0.127 0.000 1.202 7 D CA -0.210 53.841 54.000 0.086 0.000 0.849 7 D CB 0.086 40.940 40.800 0.090 0.000 1.116 7 D HN -0.066 nan 8.370 nan 0.000 0.502 8 L N 2.560 123.843 121.223 0.101 0.000 2.456 8 L HA 0.319 4.633 4.340 -0.044 0.000 0.272 8 L C -1.341 175.587 176.870 0.096 0.000 1.189 8 L CA -1.235 53.675 54.840 0.117 0.000 0.846 8 L CB 0.354 42.458 42.059 0.076 0.000 1.111 8 L HN 0.246 nan 8.230 nan 0.000 0.475 9 P HA 0.046 nan 4.420 nan 0.000 0.273 9 P C -1.080 176.208 177.300 -0.019 0.000 1.250 9 P CA -0.413 62.678 63.100 -0.015 0.000 0.793 9 P CB 0.677 32.206 31.700 -0.286 0.000 1.011 10 N N -0.087 118.610 118.700 -0.005 0.000 2.504 10 N HA 0.158 4.871 4.740 -0.044 0.000 0.280 10 N C -0.160 175.348 175.510 -0.004 0.000 1.052 10 N CA -0.316 52.737 53.050 0.004 0.000 0.887 10 N CB 1.011 39.514 38.487 0.027 0.000 1.323 10 N HN 0.101 nan 8.380 nan 0.000 0.509 11 S N 0.926 116.617 115.700 -0.015 0.000 2.556 11 S HA 0.412 4.856 4.470 -0.044 0.000 0.216 11 S C 0.614 175.218 174.600 0.007 0.000 0.970 11 S CA 0.216 58.408 58.200 -0.014 0.000 0.912 11 S CB -0.029 63.149 63.200 -0.036 0.000 0.790 11 S HN 0.947 nan 8.310 nan 0.000 0.504 12 G N 1.398 110.206 108.800 0.014 0.000 2.392 12 G HA2 -0.081 3.852 3.960 -0.044 0.000 0.677 12 G HA3 -0.081 3.852 3.960 -0.044 0.000 0.677 12 G C 0.085 175.000 174.900 0.025 0.000 1.334 12 G CA -0.262 44.850 45.100 0.020 0.000 0.961 12 G HN 0.061 nan 8.290 nan 0.000 0.616 13 K N -0.325 120.092 120.400 0.029 0.000 2.057 13 K HA -0.013 4.280 4.320 -0.044 0.000 0.206 13 K C 0.749 177.374 176.600 0.042 0.000 1.050 13 K CA 1.661 57.972 56.287 0.040 0.000 0.935 13 K CB -0.127 32.393 32.500 0.034 0.000 0.715 13 K HN 0.429 nan 8.250 nan 0.000 0.439 14 N N 1.425 120.138 118.700 0.023 0.000 2.791 14 N HA 0.251 4.965 4.740 -0.044 0.000 0.265 14 N C -2.798 172.708 175.510 -0.006 0.000 1.580 14 N CA -1.363 51.694 53.050 0.012 0.000 0.809 14 N CB 1.816 40.311 38.487 0.014 0.000 1.178 14 N HN 0.051 nan 8.380 nan 0.000 0.499 15 P HA 0.096 nan 4.420 nan 0.000 0.269 15 P C -0.502 176.826 177.300 0.047 0.000 1.209 15 P CA 0.083 63.197 63.100 0.024 0.000 0.776 15 P CB 0.822 32.531 31.700 0.015 0.000 0.876 16 R N 0.886 121.468 120.500 0.137 0.000 2.599 16 R HA 0.670 4.984 4.340 -0.044 0.000 0.295 16 R C -0.596 175.936 176.300 0.385 0.000 0.963 16 R CA -1.011 55.261 56.100 0.286 0.000 0.883 16 R CB 1.900 32.383 30.300 0.305 0.000 1.171 16 R HN 0.353 nan 8.270 nan 0.000 0.450 17 V N -0.425 119.691 119.914 0.336 0.000 3.130 17 V HA 0.729 4.823 4.120 -0.044 0.000 0.310 17 V C -1.419 174.742 176.094 0.111 0.000 1.158 17 V CA -1.058 61.284 62.300 0.070 0.000 1.029 17 V CB 1.800 33.601 31.823 -0.036 0.000 1.057 17 V HN 0.799 nan 8.190 nan 0.000 0.436 18 Y N 0.207 120.434 120.300 -0.122 0.000 2.570 18 Y HA 0.930 5.448 4.550 -0.052 0.000 0.345 18 Y C -0.709 175.145 175.900 -0.077 0.000 1.014 18 Y CA -1.807 56.240 58.100 -0.089 0.000 1.063 18 Y CB 2.291 40.657 38.460 -0.156 0.000 1.272 18 Y HN 0.724 nan 8.280 nan 0.000 0.477 19 M N 3.090 122.757 119.600 0.111 0.000 2.206 19 M HA 0.225 4.678 4.480 -0.044 0.000 0.272 19 M C -1.812 174.570 176.300 0.137 0.000 1.012 19 M CA -0.561 54.789 55.300 0.083 0.000 0.986 19 M CB 1.900 34.533 32.600 0.055 0.000 1.740 19 M HN 0.723 nan 8.290 nan 0.000 0.472 20 D N 3.519 124.009 120.400 0.151 0.000 2.414 20 D HA 0.261 4.875 4.640 -0.044 0.000 0.242 20 D C -0.402 175.984 176.300 0.144 0.000 1.129 20 D CA 0.422 54.496 54.000 0.123 0.000 0.885 20 D CB 1.128 41.995 40.800 0.111 0.000 1.198 20 D HN 0.335 nan 8.370 nan 0.000 0.437 21 I N 2.379 123.026 120.570 0.128 0.000 2.354 21 I HA 0.252 4.396 4.170 -0.044 0.000 0.292 21 I C 0.135 176.358 176.117 0.177 0.000 0.989 21 I CA -0.712 60.691 61.300 0.171 0.000 1.188 21 I CB 1.337 39.371 38.000 0.057 0.000 1.342 21 I HN -0.044 nan 8.210 nan 0.000 0.457 22 V N 7.051 127.103 119.914 0.230 0.000 2.628 22 V HA 0.541 4.634 4.120 -0.044 0.000 0.306 22 V C -0.508 175.713 176.094 0.212 0.000 1.045 22 V CA -0.755 61.653 62.300 0.181 0.000 0.905 22 V CB 2.715 34.620 31.823 0.137 0.000 0.997 22 V HN 0.545 nan 8.190 nan 0.000 0.436 23 L N 4.591 125.896 121.223 0.137 0.000 2.482 23 L HA 0.636 4.950 4.340 -0.044 0.000 0.269 23 L C -0.132 176.744 176.870 0.010 0.000 0.967 23 L CA 0.090 54.953 54.840 0.037 0.000 0.851 23 L CB 1.610 43.684 42.059 0.026 0.000 1.242 23 L HN 0.652 nan 8.230 nan 0.000 0.404 24 N N 4.030 122.721 118.700 -0.015 0.000 2.738 24 N HA -0.270 4.444 4.740 -0.044 0.000 0.249 24 N C 0.194 175.712 175.510 0.014 0.000 1.047 24 N CA 1.306 54.352 53.050 -0.007 0.000 0.707 24 N CB -1.300 37.178 38.487 -0.016 0.000 0.937 24 N HN 0.975 nan 8.380 nan 0.000 0.545 25 N N -1.520 117.196 118.700 0.026 0.000 2.778 25 N HA -0.264 4.449 4.740 -0.044 0.000 0.249 25 N C -0.455 175.076 175.510 0.036 0.000 1.069 25 N CA 1.566 54.635 53.050 0.031 0.000 0.831 25 N CB -0.438 38.062 38.487 0.022 0.000 1.142 25 N HN 0.848 nan 8.380 nan 0.000 0.573 26 E N 1.088 121.313 120.200 0.042 0.000 2.210 26 E HA 0.391 4.715 4.350 -0.044 0.000 0.266 26 E C -0.567 176.071 176.600 0.064 0.000 0.883 26 E CA -0.774 55.653 56.400 0.046 0.000 0.761 26 E CB 1.315 31.039 29.700 0.039 0.000 1.156 26 E HN 0.194 nan 8.360 nan 0.000 0.412 27 I N 5.482 126.088 120.570 0.060 0.000 2.581 27 I HA -0.008 4.136 4.170 -0.044 0.000 0.285 27 I C 1.463 177.619 176.117 0.065 0.000 1.129 27 I CA 0.098 61.439 61.300 0.068 0.000 1.397 27 I CB 0.330 38.363 38.000 0.055 0.000 1.399 27 I HN 0.658 nan 8.210 nan 0.000 0.537 28 I N 2.900 123.519 120.570 0.082 0.000 3.603 28 I HA 0.492 4.636 4.170 -0.044 0.000 0.297 28 I C 0.785 176.924 176.117 0.036 0.000 1.269 28 I CA 0.083 61.424 61.300 0.069 0.000 1.361 28 I CB 0.075 38.139 38.000 0.106 0.000 1.063 28 I HN 0.643 nan 8.210 nan 0.000 0.448 29 G N 1.374 110.194 108.800 0.033 0.000 2.321 29 G HA2 0.320 4.254 3.960 -0.044 0.000 0.298 29 G HA3 0.320 4.254 3.960 -0.044 0.000 0.298 29 G C -1.830 173.081 174.900 0.020 0.000 1.385 29 G CA -1.012 44.095 45.100 0.012 0.000 0.856 29 G HN 0.300 nan 8.290 nan 0.000 0.584 30 R N -0.020 120.485 120.500 0.009 0.000 2.534 30 R HA 0.705 5.019 4.340 -0.044 0.000 0.301 30 R C -0.689 175.610 176.300 -0.003 0.000 0.961 30 R CA -0.814 55.303 56.100 0.027 0.000 0.871 30 R CB 1.165 31.485 30.300 0.035 0.000 1.170 30 R HN 0.460 nan 8.270 nan 0.000 0.446 31 L N 4.001 125.229 121.223 0.009 0.000 2.312 31 L HA 0.397 4.711 4.340 -0.044 0.000 0.281 31 L C -0.135 176.708 176.870 -0.045 0.000 1.070 31 L CA -0.560 54.255 54.840 -0.041 0.000 0.805 31 L CB 1.703 43.748 42.059 -0.024 0.000 1.174 31 L HN 0.563 nan 8.230 nan 0.000 0.434 32 Q N 4.058 123.734 119.800 -0.206 0.000 2.330 32 Q HA 0.633 4.947 4.340 -0.044 0.000 0.269 32 Q C -1.205 174.473 176.000 -0.537 0.000 1.022 32 Q CA -0.389 55.199 55.803 -0.359 0.000 0.796 32 Q CB 2.962 31.243 28.738 -0.762 0.000 1.271 32 Q HN 0.516 nan 8.270 nan 0.000 0.450 33 I N 2.104 122.612 120.570 -0.104 0.000 2.466 33 I HA 0.355 4.499 4.170 -0.044 0.000 0.289 33 I C -0.599 175.675 176.117 0.262 0.000 1.026 33 I CA -0.698 60.614 61.300 0.020 0.000 1.078 33 I CB 2.014 39.964 38.000 -0.084 0.000 1.249 33 I HN 0.318 nan 8.210 nan 0.000 0.429 34 K N 6.637 127.174 120.400 0.228 0.000 2.213 34 K HA 0.643 4.937 4.320 -0.044 0.000 0.270 34 K C -1.326 175.033 176.600 -0.403 0.000 1.002 34 K CA -0.518 55.760 56.287 -0.014 0.000 0.868 34 K CB 1.022 33.486 32.500 -0.059 0.000 1.093 34 K HN 0.459 nan 8.250 nan 0.000 0.454 35 L N 3.858 124.859 121.223 -0.370 0.000 2.352 35 L HA 0.453 4.767 4.340 -0.044 0.000 0.269 35 L C -0.723 175.889 176.870 -0.429 0.000 1.034 35 L CA -0.646 53.848 54.840 -0.577 0.000 0.806 35 L CB 0.785 42.644 42.059 -0.333 0.000 1.244 35 L HN 0.513 nan 8.230 nan 0.000 0.447 36 F N 0.863 120.663 119.950 -0.250 0.000 2.363 36 F HA 0.438 4.932 4.527 -0.054 0.000 0.366 36 F C 1.193 176.944 175.800 -0.080 0.000 1.083 36 F CA -0.822 57.040 58.000 -0.230 0.000 1.176 36 F CB 0.438 39.111 39.000 -0.545 0.000 1.432 36 F HN 0.430 nan 8.300 nan 0.000 0.482 37 R N 1.329 121.894 120.500 0.109 0.000 2.127 37 R HA -0.182 4.132 4.340 -0.044 0.000 0.238 37 R C 1.268 177.676 176.300 0.180 0.000 1.134 37 R CA 2.128 58.289 56.100 0.101 0.000 0.975 37 R CB -0.075 30.268 30.300 0.073 0.000 0.865 37 R HN 0.644 nan 8.270 nan 0.000 0.447 38 D N -0.570 119.965 120.400 0.224 0.000 2.378 38 D HA -0.084 4.530 4.640 -0.044 0.000 0.222 38 D C 1.302 177.819 176.300 0.363 0.000 0.980 38 D CA 0.923 55.096 54.000 0.290 0.000 0.907 38 D CB 0.083 41.077 40.800 0.323 0.000 0.899 38 D HN 0.273 nan 8.370 nan 0.000 0.527 39 A N -0.463 122.582 122.820 0.376 0.000 1.935 39 A HA 0.237 4.531 4.320 -0.044 0.000 0.214 39 A C 0.573 178.350 177.584 0.322 0.000 1.178 39 A CA 0.427 52.684 52.037 0.367 0.000 0.640 39 A CB -0.056 19.150 19.000 0.344 0.000 0.825 39 A HN 0.295 nan 8.150 nan 0.000 0.447 40 F N -1.534 118.494 119.950 0.129 0.000 3.556 40 F HA 0.329 4.829 4.527 -0.044 0.000 0.439 40 F C -2.944 172.927 175.800 0.118 0.000 0.968 40 F CA -2.596 55.493 58.000 0.148 0.000 1.448 40 F CB 0.199 39.214 39.000 0.025 0.000 2.771 40 F HN -0.075 nan 8.300 nan 0.000 0.735 41 P HA -0.173 nan 4.420 nan 0.000 0.216 41 P C 1.595 178.945 177.300 0.085 0.000 1.157 41 P CA 2.944 66.157 63.100 0.189 0.000 0.880 41 P CB 0.298 32.105 31.700 0.178 0.000 0.791 42 A N -0.717 122.167 122.820 0.107 0.000 1.969 42 A HA -0.004 4.290 4.320 -0.044 0.000 0.218 42 A C 2.437 179.927 177.584 -0.156 0.000 1.169 42 A CA 1.874 53.923 52.037 0.020 0.000 0.635 42 A CB -1.698 17.321 19.000 0.032 0.000 0.810 42 A HN 0.294 nan 8.150 nan 0.000 0.445 43 G N -0.690 107.589 108.800 -0.868 0.000 2.403 43 G HA2 -0.008 3.925 3.960 -0.044 0.000 0.216 43 G HA3 -0.008 3.925 3.960 -0.044 0.000 0.216 43 G C 1.472 176.138 174.900 -0.389 0.000 1.154 43 G CA 1.054 45.561 45.100 -0.988 0.000 0.784 43 G HN 0.269 nan 8.290 nan 0.000 0.538 44 V N 0.916 120.647 119.914 -0.304 0.000 2.295 44 V HA -0.141 3.953 4.120 -0.044 0.000 0.246 44 V C 2.828 178.907 176.094 -0.025 0.000 1.049 44 V CA 1.980 64.212 62.300 -0.114 0.000 1.024 44 V CB -0.297 31.480 31.823 -0.077 0.000 0.648 44 V HN 0.293 nan 8.190 nan 0.000 0.447 45 E N 0.212 120.395 120.200 -0.028 0.000 2.110 45 E HA -0.225 4.099 4.350 -0.044 0.000 0.193 45 E C 2.072 178.615 176.600 -0.096 0.000 0.988 45 E CA 1.491 57.862 56.400 -0.047 0.000 0.804 45 E CB -0.582 29.107 29.700 -0.019 0.000 0.745 45 E HN 0.646 nan 8.360 nan 0.000 0.458 46 N N 0.387 119.063 118.700 -0.039 0.000 2.084 46 N HA -0.169 4.544 4.740 -0.044 0.000 0.190 46 N C 1.649 177.112 175.510 -0.079 0.000 1.030 46 N CA 0.932 53.899 53.050 -0.138 0.000 0.849 46 N CB -0.393 38.084 38.487 -0.017 0.000 1.012 46 N HN 0.076 nan 8.380 nan 0.000 0.423 47 F N 0.585 120.477 119.950 -0.096 0.000 2.069 47 F HA -0.173 4.325 4.527 -0.049 0.000 0.298 47 F C 2.147 177.914 175.800 -0.056 0.000 1.113 47 F CA 1.414 59.405 58.000 -0.015 0.000 1.214 47 F CB -0.513 38.437 39.000 -0.083 0.000 0.978 47 F HN -0.087 nan 8.300 nan 0.000 0.474 48 V N 0.343 120.309 119.914 0.085 0.000 2.332 48 V HA -0.311 3.783 4.120 -0.044 0.000 0.248 48 V C 2.328 178.325 176.094 -0.163 0.000 1.055 48 V CA 1.958 64.235 62.300 -0.038 0.000 1.038 48 V CB -0.789 31.026 31.823 -0.015 0.000 0.651 48 V HN 0.390 nan 8.190 nan 0.000 0.450 49 Q N -0.555 119.128 119.800 -0.196 0.000 2.230 49 Q HA 0.016 4.330 4.340 -0.044 0.000 0.202 49 Q C 2.177 178.041 176.000 -0.226 0.000 0.963 49 Q CA 1.126 56.813 55.803 -0.193 0.000 0.866 49 Q CB -0.277 28.334 28.738 -0.212 0.000 0.931 49 Q HN 0.552 nan 8.270 nan 0.000 0.452 50 L N -0.134 120.878 121.223 -0.352 0.000 2.217 50 L HA -0.088 4.226 4.340 -0.044 0.000 0.211 50 L C 2.196 178.792 176.870 -0.456 0.000 1.107 50 L CA 0.914 55.433 54.840 -0.535 0.000 0.783 50 L CB -0.293 41.158 42.059 -1.013 0.000 0.919 50 L HN 0.151 nan 8.230 nan 0.000 0.442 51 T N -0.557 113.780 114.554 -0.361 0.000 2.777 51 T HA -0.134 4.190 4.350 -0.044 0.000 0.266 51 T C 1.635 176.180 174.700 -0.258 0.000 1.040 51 T CA 1.355 63.281 62.100 -0.290 0.000 1.141 51 T CB -0.105 68.552 68.868 -0.351 0.000 0.868 51 T HN 0.253 nan 8.240 nan 0.000 0.444 52 N N 0.201 118.773 118.700 -0.213 0.000 2.244 52 N HA 0.021 4.734 4.740 -0.044 0.000 0.183 52 N C 1.318 176.759 175.510 -0.115 0.000 1.016 52 N CA 1.142 54.103 53.050 -0.149 0.000 0.866 52 N CB -0.261 38.169 38.487 -0.096 0.000 0.980 52 N HN 0.476 nan 8.380 nan 0.000 0.430 53 G N -0.266 108.455 108.800 -0.132 0.000 2.179 53 G HA2 -0.310 3.624 3.960 -0.044 0.000 0.257 53 G HA3 -0.310 3.624 3.960 -0.044 0.000 0.257 53 G C 0.939 175.808 174.900 -0.052 0.000 1.010 53 G CA 0.809 45.845 45.100 -0.107 0.000 0.736 53 G HN 0.316 nan 8.290 nan 0.000 0.513 54 K N -0.399 119.983 120.400 -0.029 0.000 2.334 54 K HA 0.099 4.393 4.320 -0.044 0.000 0.195 54 K C 1.223 177.836 176.600 0.021 0.000 1.045 54 K CA 0.306 56.590 56.287 -0.005 0.000 1.004 54 K CB 0.140 32.638 32.500 -0.003 0.000 0.837 54 K HN 0.345 nan 8.250 nan 0.000 0.510 55 T N 2.276 116.853 114.554 0.039 0.000 2.932 55 T HA 0.067 4.391 4.350 -0.044 0.000 0.312 55 T C -0.284 174.505 174.700 0.149 0.000 1.071 55 T CA 0.224 62.374 62.100 0.085 0.000 1.128 55 T CB -0.020 68.884 68.868 0.061 0.000 0.984 55 T HN 0.236 nan 8.240 nan 0.000 0.549 56 Y N 1.017 121.288 120.300 -0.047 0.000 2.512 56 Y HA 0.812 5.335 4.550 -0.045 0.000 0.348 56 Y C -0.307 175.584 175.900 -0.015 0.000 0.990 56 Y CA -1.510 56.572 58.100 -0.029 0.000 1.033 56 Y CB 1.466 39.903 38.460 -0.038 0.000 1.259 56 Y HN 0.448 nan 8.280 nan 0.000 0.461 74 R N 1.461 121.955 120.500 -0.010 0.000 2.205 74 R HA 0.369 4.683 4.340 -0.044 0.000 0.342 74 R C -0.420 175.766 176.300 -0.191 0.000 1.058 74 R CA -0.072 55.965 56.100 -0.104 0.000 0.904 74 R CB 1.436 31.670 30.300 -0.110 0.000 1.089 74 R HN 0.385 nan 8.270 nan 0.000 0.471 75 T N 0.646 115.067 114.554 -0.221 0.000 2.896 75 T HA 0.239 4.563 4.350 -0.044 0.000 0.297 75 T C 0.102 174.649 174.700 -0.255 0.000 1.108 75 T CA -0.521 61.435 62.100 -0.239 0.000 1.004 75 T CB 0.950 69.745 68.868 -0.122 0.000 1.159 75 T HN 0.467 nan 8.240 nan 0.000 0.499 76 Y N 1.191 121.377 120.300 -0.191 0.000 2.516 76 Y HA 0.256 4.780 4.550 -0.044 0.000 0.291 76 Y C 1.480 177.310 175.900 -0.117 0.000 1.131 76 Y CA 0.187 58.187 58.100 -0.166 0.000 1.281 76 Y CB -0.007 38.320 38.460 -0.222 0.000 1.013 76 Y HN 0.643 nan 8.280 nan 0.000 0.554 77 E N 0.028 120.251 120.200 0.038 0.000 2.493 77 E HA 0.227 4.551 4.350 -0.044 0.000 0.255 77 E C 1.131 177.743 176.600 0.021 0.000 0.999 77 E CA 1.001 57.416 56.400 0.025 0.000 0.934 77 E CB -0.167 29.536 29.700 0.005 0.000 0.940 77 E HN 0.562 nan 8.360 nan 0.000 0.473 78 G N 3.474 112.293 108.800 0.032 0.000 2.232 78 G HA2 -0.292 3.641 3.960 -0.044 0.000 0.226 78 G HA3 -0.292 3.641 3.960 -0.044 0.000 0.226 78 G C 0.356 175.265 174.900 0.015 0.000 0.996 78 G CA -0.111 45.005 45.100 0.027 0.000 0.626 78 G HN 0.691 nan 8.290 nan 0.000 0.509 79 C N 2.790 122.090 119.300 -0.001 0.000 2.611 79 C HA 0.433 4.867 4.460 -0.044 0.000 0.416 79 C C 1.180 176.107 174.990 -0.106 0.000 1.366 79 C CA 0.120 59.111 59.018 -0.045 0.000 1.761 79 C CB -0.048 27.667 27.740 -0.042 0.000 2.619 79 C HN 0.481 nan 8.230 nan 0.000 0.606 80 K N 1.988 122.347 120.400 -0.067 0.000 2.118 80 K HA 0.372 4.666 4.320 -0.044 0.000 0.264 80 K C -0.820 175.674 176.600 -0.177 0.000 1.000 80 K CA -0.169 56.105 56.287 -0.021 0.000 0.929 80 K CB 0.646 33.192 32.500 0.078 0.000 1.021 80 K HN 0.438 nan 8.250 nan 0.000 0.463 81 F N 2.625 122.608 119.950 0.055 0.000 2.434 81 F HA 0.079 4.579 4.527 -0.046 0.000 0.358 81 F C 1.394 177.204 175.800 0.016 0.000 1.136 81 F CA -0.094 57.881 58.000 -0.042 0.000 1.157 81 F CB 0.207 39.218 39.000 0.019 0.000 1.167 81 F HN 0.676 nan 8.300 nan 0.000 0.539 82 H N -0.255 118.880 119.070 0.108 0.000 2.582 82 H HA 0.265 4.796 4.556 -0.042 0.000 0.269 82 H C -0.274 175.130 175.328 0.128 0.000 0.962 82 H CA -0.063 56.041 56.048 0.094 0.000 1.230 82 H CB 0.104 29.883 29.762 0.028 0.000 1.445 82 H HN 0.342 nan 8.280 nan 0.000 0.528 83 N N 0.910 119.706 118.700 0.159 0.000 2.430 83 N HA 0.399 5.113 4.740 -0.044 0.000 0.290 83 N C -1.643 173.978 175.510 0.184 0.000 1.063 83 N CA -0.388 52.803 53.050 0.235 0.000 0.883 83 N CB 3.517 42.173 38.487 0.281 0.000 1.465 83 N HN 0.165 nan 8.380 nan 0.000 0.493 84 V N 0.108 120.100 119.914 0.131 0.000 2.808 84 V HA 0.736 4.830 4.120 -0.044 0.000 0.308 84 V C -1.330 174.650 176.094 -0.191 0.000 1.099 84 V CA -0.845 61.436 62.300 -0.032 0.000 0.920 84 V CB 2.042 33.805 31.823 -0.101 0.000 1.014 84 V HN 0.458 nan 8.190 nan 0.000 0.425 85 L N 3.761 124.769 121.223 -0.359 0.000 2.491 85 L HA 0.593 4.907 4.340 -0.044 0.000 0.267 85 L C -0.420 176.229 176.870 -0.369 0.000 0.971 85 L CA -0.358 54.222 54.840 -0.434 0.000 0.857 85 L CB 1.375 42.965 42.059 -0.782 0.000 1.226 85 L HN 1.089 nan 8.230 nan 0.000 0.408 86 H N 4.553 123.428 119.070 -0.325 0.000 3.140 86 H HA 0.033 4.563 4.556 -0.043 0.000 0.316 86 H C 0.930 176.131 175.328 -0.210 0.000 0.986 86 H CA 2.283 58.187 56.048 -0.240 0.000 1.397 86 H CB 0.233 29.896 29.762 -0.166 0.000 1.377 86 H HN 0.832 nan 8.280 nan 0.000 0.585 87 N N 2.025 120.325 118.700 -0.666 0.000 2.778 87 N HA -0.314 4.400 4.740 -0.044 0.000 0.249 87 N C -0.037 175.301 175.510 -0.287 0.000 1.069 87 N CA 0.916 53.676 53.050 -0.484 0.000 0.831 87 N CB -0.542 37.690 38.487 -0.426 0.000 1.142 87 N HN 0.732 nan 8.380 nan 0.000 0.573 88 N N -1.162 117.352 118.700 -0.310 0.000 3.502 88 N HA 0.145 4.859 4.740 -0.044 0.000 0.226 88 N C -0.561 174.858 175.510 -0.150 0.000 1.133 88 N CA 0.983 53.868 53.050 -0.275 0.000 1.143 88 N CB 0.726 38.914 38.487 -0.498 0.000 1.346 88 N HN 0.210 nan 8.380 nan 0.000 0.720 89 Y N 0.438 120.683 120.300 -0.091 0.000 2.689 89 Y HA 0.654 5.176 4.550 -0.046 0.000 0.333 89 Y C -1.251 174.590 175.900 -0.098 0.000 1.208 89 Y CA -1.617 56.438 58.100 -0.075 0.000 1.055 89 Y CB 0.562 39.004 38.460 -0.031 0.000 1.304 89 Y HN 0.032 nan 8.280 nan 0.000 0.455 90 I N -0.189 120.489 120.570 0.180 0.000 2.785 90 I HA 0.963 5.106 4.170 -0.044 0.000 0.302 90 I C -1.542 174.664 176.117 0.148 0.000 1.069 90 I CA -1.444 59.919 61.300 0.105 0.000 1.045 90 I CB 2.354 40.250 38.000 -0.174 0.000 1.236 90 I HN 0.468 nan 8.210 nan 0.000 0.429 91 V N 2.826 122.784 119.914 0.074 0.000 2.760 91 V HA 0.685 4.779 4.120 -0.044 0.000 0.309 91 V C -0.303 175.412 176.094 -0.631 0.000 1.077 91 V CA -0.210 61.927 62.300 -0.272 0.000 0.910 91 V CB 1.805 33.468 31.823 -0.266 0.000 1.008 91 V HN 0.974 nan 8.190 nan 0.000 0.424 92 S N 1.630 116.708 115.700 -1.037 0.000 2.776 92 S HA 0.870 5.314 4.470 -0.044 0.000 0.292 92 S C 0.390 174.576 174.600 -0.690 0.000 1.187 92 S CA 0.529 58.086 58.200 -1.071 0.000 0.834 92 S CB 1.835 64.145 63.200 -1.484 0.000 1.199 92 S HN 2.050 nan 8.310 nan 0.000 0.514 93 G N 1.089 109.752 108.800 -0.228 0.000 2.273 93 G HA2 -0.072 3.862 3.960 -0.044 0.000 0.162 93 G HA3 -0.072 3.862 3.960 -0.044 0.000 0.162 93 G C -0.838 174.147 174.900 0.142 0.000 1.006 93 G CA -0.172 45.044 45.100 0.194 0.000 0.704 93 G HN 0.586 nan 8.290 nan 0.000 0.487 94 D N 1.456 121.908 120.400 0.087 0.000 2.545 94 D HA 0.304 4.918 4.640 -0.044 0.000 0.227 94 D C 2.223 178.478 176.300 -0.075 0.000 1.150 94 D CA -0.036 53.967 54.000 0.005 0.000 1.046 94 D CB -0.215 40.595 40.800 0.017 0.000 1.098 94 D HN 0.622 nan 8.370 nan 0.000 0.502 95 I N -1.810 118.619 120.570 -0.236 0.000 2.916 95 I HA -0.076 4.068 4.170 -0.044 0.000 0.267 95 I C -0.015 175.855 176.117 -0.412 0.000 1.263 95 I CA 0.689 61.757 61.300 -0.387 0.000 1.471 95 I CB -0.251 37.382 38.000 -0.612 0.000 1.089 95 I HN -0.065 nan 8.210 nan 0.000 0.468 102 S N 3.148 118.885 115.700 0.061 0.000 2.625 102 S HA 0.934 5.378 4.470 -0.044 0.000 0.271 102 S C -0.184 174.456 174.600 0.066 0.000 1.161 102 S CA -0.378 57.856 58.200 0.057 0.000 0.820 102 S CB 1.285 64.530 63.200 0.074 0.000 1.137 102 S HN 1.484 nan 8.310 nan 0.000 0.470 103 A N 0.048 122.885 122.820 0.028 0.000 2.252 103 A HA 0.998 5.292 4.320 -0.044 0.000 0.305 103 A C 0.609 178.222 177.584 0.048 0.000 1.097 103 A CA -0.195 51.833 52.037 -0.016 0.000 0.849 103 A CB 0.486 19.502 19.000 0.027 0.000 1.142 103 A HN 1.926 nan 8.150 nan 0.000 0.499 104 G N -1.559 107.217 108.800 -0.039 0.000 2.706 104 G HA2 0.712 4.646 3.960 -0.044 0.000 0.307 104 G HA3 0.712 4.646 3.960 -0.044 0.000 0.307 104 G C -0.645 174.280 174.900 0.042 0.000 1.307 104 G CA 0.308 45.469 45.100 0.102 0.000 0.790 104 G HN 1.678 nan 8.290 nan 0.000 0.503 105 T N -2.938 111.657 114.554 0.068 0.000 2.868 105 T HA 0.483 4.806 4.350 -0.044 0.000 0.306 105 T C 0.951 175.607 174.700 -0.073 0.000 1.224 105 T CA 0.300 62.409 62.100 0.014 0.000 1.012 105 T CB 1.268 70.247 68.868 0.186 0.000 1.221 105 T HN 1.651 nan 8.240 nan 0.000 0.499 106 V N -0.878 118.861 119.914 -0.291 0.000 3.380 106 V HA 0.265 4.359 4.120 -0.044 0.000 0.268 106 V C 0.408 176.385 176.094 -0.195 0.000 1.168 106 V CA 0.464 62.609 62.300 -0.259 0.000 1.156 106 V CB -1.659 30.011 31.823 -0.254 0.000 0.785 106 V HN 0.794 nan 8.190 nan 0.000 0.487 107 Y N -0.175 120.200 120.300 0.126 0.000 2.903 107 Y HA 0.527 5.050 4.550 -0.045 0.000 0.387 107 Y C 1.350 177.294 175.900 0.073 0.000 1.189 107 Y CA -1.137 57.033 58.100 0.117 0.000 1.856 107 Y CB -1.289 37.241 38.460 0.116 0.000 1.917 107 Y HN 0.348 nan 8.280 nan 0.000 0.448 108 C N 0.679 120.059 119.300 0.133 0.000 4.274 108 C HA -0.304 4.130 4.460 -0.044 0.000 0.297 108 C C 0.642 175.673 174.990 0.068 0.000 1.446 108 C CA 0.497 59.554 59.018 0.065 0.000 2.016 108 C CB -2.194 25.580 27.740 0.056 0.000 1.273 108 C HN 0.895 nan 8.230 nan 0.000 0.782 109 D N -1.164 119.296 120.400 0.099 0.000 3.059 109 D HA -0.162 4.451 4.640 -0.044 0.000 0.220 109 D C 0.318 176.690 176.300 0.120 0.000 1.169 109 D CA 1.655 55.723 54.000 0.115 0.000 0.902 109 D CB -0.553 40.294 40.800 0.078 0.000 1.116 109 D HN 0.801 nan 8.370 nan 0.000 0.417 110 E N 0.798 121.088 120.200 0.151 0.000 2.392 110 E HA 0.167 4.491 4.350 -0.044 0.000 0.264 110 E C -2.237 174.459 176.600 0.160 0.000 1.024 110 E CA -1.249 55.224 56.400 0.122 0.000 0.903 110 E CB 0.462 30.238 29.700 0.127 0.000 0.963 110 E HN 0.050 nan 8.360 nan 0.000 0.432 111 P HA -0.053 nan 4.420 nan 0.000 0.266 111 P C -0.595 176.839 177.300 0.222 0.000 1.193 111 P CA 0.599 63.746 63.100 0.078 0.000 0.770 111 P CB 0.377 31.782 31.700 -0.491 0.000 0.836 112 I N 4.672 125.491 120.570 0.416 0.000 2.304 112 I HA 0.265 4.409 4.170 -0.044 0.000 0.291 112 I C -2.095 174.392 176.117 0.616 0.000 1.018 112 I CA -2.582 58.990 61.300 0.454 0.000 1.260 112 I CB 1.266 39.542 38.000 0.461 0.000 1.390 112 I HN 0.140 nan 8.210 nan 0.000 0.475 113 P HA 0.111 nan 4.420 nan 0.000 0.272 113 P C -2.354 175.052 177.300 0.176 0.000 1.223 113 P CA -1.281 61.975 63.100 0.260 0.000 0.784 113 P CB -0.057 31.733 31.700 0.149 0.000 0.923 114 P HA 0.047 nan 4.420 nan 0.000 0.225 114 P C -0.703 176.046 177.300 -0.918 0.000 1.768 114 P CA 0.215 62.977 63.100 -0.563 0.000 0.943 114 P CB -0.378 31.026 31.700 -0.493 0.000 1.936 115 V N 3.024 122.657 119.914 -0.468 0.000 2.322 115 V HA 0.199 4.293 4.120 -0.044 0.000 0.258 115 V C 0.391 176.371 176.094 -0.190 0.000 1.074 115 V CA -0.288 61.831 62.300 -0.301 0.000 0.909 115 V CB -0.912 30.888 31.823 -0.038 0.000 1.090 115 V HN 0.069 nan 8.190 nan 0.000 0.486 116 F N 2.271 122.090 119.950 -0.218 0.000 2.370 116 F HA 0.725 5.227 4.527 -0.041 0.000 0.319 116 F C 1.224 177.021 175.800 -0.006 0.000 1.129 116 F CA -0.813 57.075 58.000 -0.187 0.000 1.109 116 F CB 0.537 39.408 39.000 -0.215 0.000 1.262 116 F HN 0.488 nan 8.300 nan 0.000 0.534 117 G N 0.088 109.069 108.800 0.301 0.000 2.509 117 G HA2 0.192 4.126 3.960 -0.044 0.000 0.269 117 G HA3 0.192 4.126 3.960 -0.044 0.000 0.269 117 G C 0.173 175.162 174.900 0.148 0.000 1.416 117 G CA -0.330 44.901 45.100 0.219 0.000 1.052 117 G HN 0.571 nan 8.290 nan 0.000 0.542 118 D N -1.732 118.730 120.400 0.103 0.000 2.269 118 D HA 0.014 4.627 4.640 -0.044 0.000 0.208 118 D C 0.030 176.143 176.300 -0.311 0.000 0.963 118 D CA 0.933 54.867 54.000 -0.110 0.000 0.864 118 D CB -0.138 40.558 40.800 -0.172 0.000 0.936 118 D HN 0.340 nan 8.370 nan 0.000 0.505 119 Y N -1.005 119.322 120.300 0.045 0.000 2.562 119 Y HA 0.474 5.001 4.550 -0.038 0.000 0.343 119 Y C -0.769 175.123 175.900 -0.013 0.000 1.025 119 Y CA -1.643 56.425 58.100 -0.054 0.000 1.082 119 Y CB 1.776 40.108 38.460 -0.214 0.000 1.264 119 Y HN -0.191 nan 8.280 nan 0.000 0.478 120 F N 1.759 121.632 119.950 -0.128 0.000 2.520 120 F HA 0.631 5.134 4.527 -0.039 0.000 0.322 120 F C -1.955 173.632 175.800 -0.356 0.000 1.103 120 F CA -1.403 56.513 58.000 -0.140 0.000 0.926 120 F CB 0.928 39.875 39.000 -0.090 0.000 1.154 120 F HN 0.370 nan 8.300 nan 0.000 0.453 121 Y N 5.579 125.358 120.300 -0.868 0.000 2.328 121 Y HA 0.475 5.001 4.550 -0.040 0.000 0.337 121 Y C -2.208 173.046 175.900 -1.077 0.000 0.966 121 Y CA -2.388 55.266 58.100 -0.743 0.000 1.136 121 Y CB 1.013 39.245 38.460 -0.380 0.000 1.170 121 Y HN 0.482 nan 8.280 nan 0.000 0.470 122 P HA -0.045 nan 4.420 nan 0.000 0.269 122 P C -0.252 177.005 177.300 -0.071 0.000 1.217 122 P CA 0.189 63.130 63.100 -0.266 0.000 0.783 122 P CB 0.602 32.294 31.700 -0.013 0.000 0.898 123 H N 1.176 120.230 119.070 -0.027 0.000 2.474 123 H HA 0.198 4.729 4.556 -0.043 0.000 0.250 123 H C 0.199 175.546 175.328 0.032 0.000 1.307 123 H CA 0.001 56.053 56.048 0.008 0.000 1.058 123 H CB -0.209 29.577 29.762 0.039 0.000 1.693 123 H HN 0.447 nan 8.280 nan 0.000 0.552 124 E N -0.620 119.680 120.200 0.167 0.000 2.539 124 E HA 0.189 4.512 4.350 -0.044 0.000 0.215 124 E C -0.097 176.548 176.600 0.074 0.000 0.965 124 E CA -0.094 56.364 56.400 0.097 0.000 1.019 124 E CB 1.047 30.791 29.700 0.073 0.000 1.059 124 E HN 0.100 nan 8.360 nan 0.000 0.496 125 S N 0.984 116.738 115.700 0.090 0.000 2.607 125 S HA 0.283 4.727 4.470 -0.044 0.000 0.303 125 S C -0.294 174.341 174.600 0.058 0.000 1.086 125 S CA -0.858 57.377 58.200 0.058 0.000 0.995 125 S CB 2.383 65.613 63.200 0.049 0.000 1.084 125 S HN 0.038 nan 8.310 nan 0.000 0.507 126 K N 0.501 120.917 120.400 0.027 0.000 2.414 126 K HA 0.331 4.625 4.320 -0.044 0.000 0.272 126 K C 1.034 177.641 176.600 0.011 0.000 0.993 126 K CA 0.985 57.278 56.287 0.010 0.000 0.964 126 K CB -0.107 32.385 32.500 -0.014 0.000 0.925 126 K HN 0.948 nan 8.250 nan 0.000 0.487 127 G N 2.969 111.769 108.800 0.001 0.000 2.198 127 G HA2 -0.249 3.684 3.960 -0.044 0.000 0.260 127 G HA3 -0.249 3.684 3.960 -0.044 0.000 0.260 127 G C -0.147 174.744 174.900 -0.015 0.000 1.025 127 G CA 0.227 45.319 45.100 -0.014 0.000 0.769 127 G HN 0.466 nan 8.290 nan 0.000 0.507 128 L N -0.337 120.893 121.223 0.011 0.000 2.312 128 L HA 0.631 4.945 4.340 -0.044 0.000 0.281 128 L C 0.604 177.437 176.870 -0.062 0.000 1.070 128 L CA -1.125 53.695 54.840 -0.034 0.000 0.805 128 L CB 1.363 43.418 42.059 -0.006 0.000 1.174 128 L HN 0.186 nan 8.230 nan 0.000 0.434 129 L N 3.657 124.769 121.223 -0.186 0.000 2.312 129 L HA 0.563 4.877 4.340 -0.044 0.000 0.281 129 L C 0.018 176.739 176.870 -0.250 0.000 1.070 129 L CA 0.472 55.179 54.840 -0.223 0.000 0.805 129 L CB 1.471 43.257 42.059 -0.455 0.000 1.174 129 L HN 0.757 nan 8.230 nan 0.000 0.434 130 S N 4.318 119.953 115.700 -0.108 0.000 2.607 130 S HA 0.719 5.162 4.470 -0.044 0.000 0.273 130 S C -0.990 173.662 174.600 0.085 0.000 1.148 130 S CA -1.027 57.128 58.200 -0.075 0.000 0.833 130 S CB 1.065 64.215 63.200 -0.083 0.000 1.130 130 S HN 0.591 nan 8.310 nan 0.000 0.470 131 L N 1.665 122.974 121.223 0.144 0.000 2.309 131 L HA 0.599 4.913 4.340 -0.044 0.000 0.282 131 L C -0.752 176.396 176.870 0.463 0.000 1.036 131 L CA -1.171 53.861 54.840 0.320 0.000 0.806 131 L CB 1.762 44.011 42.059 0.316 0.000 1.220 131 L HN 0.529 nan 8.230 nan 0.000 0.429 132 V N 4.408 124.578 119.914 0.427 0.000 2.406 132 V HA 0.261 4.355 4.120 -0.044 0.000 0.272 132 V C -1.825 174.465 176.094 0.327 0.000 1.043 132 V CA -1.447 61.048 62.300 0.326 0.000 0.915 132 V CB 0.999 32.941 31.823 0.198 0.000 0.988 132 V HN 0.613 nan 8.190 nan 0.000 0.466 133 P HA 0.299 nan 4.420 nan 0.000 0.274 133 P C -1.373 175.941 177.300 0.023 0.000 1.237 133 P CA -0.059 62.891 63.100 -0.251 0.000 0.793 133 P CB 0.726 32.274 31.700 -0.254 0.000 0.977 134 Y N -2.435 117.789 120.300 -0.127 0.000 2.638 134 Y HA 0.772 5.295 4.550 -0.045 0.000 0.339 134 Y C -0.984 174.916 175.900 -0.001 0.000 1.084 134 Y CA -1.066 57.024 58.100 -0.017 0.000 1.068 134 Y CB 0.748 39.231 38.460 0.038 0.000 1.294 134 Y HN 0.172 nan 8.280 nan 0.000 0.480 135 T N 2.658 117.311 114.554 0.165 0.000 2.829 135 T HA 0.307 4.631 4.350 -0.044 0.000 0.280 135 T C -0.964 173.871 174.700 0.225 0.000 0.999 135 T CA -0.729 61.414 62.100 0.071 0.000 0.983 135 T CB 1.060 69.957 68.868 0.049 0.000 0.968 135 T HN 0.777 nan 8.240 nan 0.000 0.446 136 D N 0.931 121.448 120.400 0.195 0.000 2.506 136 D HA 0.102 4.716 4.640 -0.044 0.000 0.272 136 D C 1.278 177.665 176.300 0.145 0.000 1.214 136 D CA -0.760 53.385 54.000 0.242 0.000 1.067 136 D CB 0.488 41.456 40.800 0.279 0.000 1.117 136 D HN 0.673 nan 8.370 nan 0.000 0.578 137 E N -0.813 119.459 120.200 0.119 0.000 2.331 137 E HA -0.143 4.181 4.350 -0.044 0.000 0.199 137 E C 0.883 177.521 176.600 0.063 0.000 1.008 137 E CA 1.023 57.470 56.400 0.078 0.000 0.843 137 E CB -0.242 29.495 29.700 0.060 0.000 0.761 137 E HN 0.223 nan 8.360 nan 0.000 0.507 138 S N -0.439 115.304 115.700 0.072 0.000 2.540 138 S HA 0.303 4.747 4.470 -0.044 0.000 0.218 138 S C 1.226 175.847 174.600 0.034 0.000 0.977 138 S CA 0.115 58.345 58.200 0.050 0.000 0.918 138 S CB 1.024 64.257 63.200 0.056 0.000 0.806 138 S HN 0.626 nan 8.310 nan 0.000 0.496 139 G N 2.374 111.197 108.800 0.038 0.000 2.141 139 G HA2 -0.214 3.720 3.960 -0.044 0.000 0.242 139 G HA3 -0.214 3.720 3.960 -0.044 0.000 0.242 139 G C -0.331 174.554 174.900 -0.025 0.000 0.982 139 G CA -0.487 44.620 45.100 0.012 0.000 0.662 139 G HN 0.439 nan 8.290 nan 0.000 0.527 140 N N 0.228 118.915 118.700 -0.022 0.000 2.518 140 N HA 0.400 5.114 4.740 -0.044 0.000 0.283 140 N C 0.409 175.761 175.510 -0.264 0.000 1.119 140 N CA -0.409 52.557 53.050 -0.140 0.000 0.983 140 N CB 1.167 39.583 38.487 -0.119 0.000 1.139 140 N HN 0.544 nan 8.380 nan 0.000 0.465 141 R N 1.924 122.176 120.500 -0.413 0.000 2.340 141 R HA 0.233 4.547 4.340 -0.044 0.000 0.300 141 R C -1.086 174.728 176.300 -0.810 0.000 1.069 141 R CA 0.097 55.906 56.100 -0.485 0.000 0.984 141 R CB 0.246 30.353 30.300 -0.322 0.000 1.003 141 R HN 0.481 nan 8.270 nan 0.000 0.459 142 Y N 2.402 122.317 120.300 -0.642 0.000 2.644 142 Y HA 0.415 4.939 4.550 -0.045 0.000 0.338 142 Y C -1.021 174.493 175.900 -0.644 0.000 1.119 142 Y CA -0.688 57.085 58.100 -0.545 0.000 1.060 142 Y CB 1.595 39.697 38.460 -0.597 0.000 1.294 142 Y HN 0.454 nan 8.280 nan 0.000 0.472 143 Y N 0.176 120.666 120.300 0.317 0.000 2.602 143 Y HA 0.515 5.039 4.550 -0.042 0.000 0.342 143 Y C -0.511 175.677 175.900 0.480 0.000 1.029 143 Y CA -0.830 57.529 58.100 0.432 0.000 1.080 143 Y CB 1.944 40.713 38.460 0.514 0.000 1.284 143 Y HN 0.674 nan 8.280 nan 0.000 0.485 144 D N -2.276 118.479 120.400 0.592 0.000 3.344 144 D HA 0.154 4.767 4.640 -0.044 0.000 0.308 144 D C 0.509 177.023 176.300 0.357 0.000 1.356 144 D CA -0.110 54.143 54.000 0.422 0.000 0.998 144 D CB -0.223 40.785 40.800 0.346 0.000 1.370 144 D HN 0.309 nan 8.370 nan 0.000 0.610 145 S N -1.451 114.406 115.700 0.263 0.000 2.507 145 S HA 0.001 4.444 4.470 -0.044 0.000 0.235 145 S C 0.610 175.516 174.600 0.510 0.000 0.988 145 S CA 0.302 58.691 58.200 0.315 0.000 0.944 145 S CB -1.180 62.067 63.200 0.078 0.000 0.762 145 S HN 0.508 nan 8.310 nan 0.000 0.526 146 T N 4.308 119.089 114.554 0.378 0.000 2.817 146 T HA 0.429 4.752 4.350 -0.044 0.000 0.295 146 T C -0.445 174.467 174.700 0.355 0.000 0.958 146 T CA -0.180 62.101 62.100 0.301 0.000 1.157 146 T CB -0.485 68.534 68.868 0.253 0.000 0.898 146 T HN 0.474 nan 8.240 nan 0.000 0.536 147 F N 1.401 121.448 119.950 0.162 0.000 2.613 147 F HA 0.813 5.317 4.527 -0.039 0.000 0.314 147 F C -0.911 174.923 175.800 0.057 0.000 1.075 147 F CA -1.844 56.229 58.000 0.121 0.000 0.945 147 F CB 1.850 40.947 39.000 0.160 0.000 1.310 147 F HN 0.433 nan 8.300 nan 0.000 0.467 148 M N 3.873 123.615 119.600 0.238 0.000 2.464 148 M HA 0.698 5.152 4.480 -0.044 0.000 0.308 148 M C -2.113 174.328 176.300 0.234 0.000 1.127 148 M CA -0.621 54.755 55.300 0.125 0.000 0.913 148 M CB 2.169 34.795 32.600 0.043 0.000 1.689 148 M HN 0.757 nan 8.290 nan 0.000 0.445 149 I N 2.952 123.645 120.570 0.205 0.000 2.465 149 I HA 0.343 4.486 4.170 -0.044 0.000 0.291 149 I C 0.050 176.243 176.117 0.127 0.000 1.014 149 I CA -0.858 60.531 61.300 0.150 0.000 1.093 149 I CB 2.438 40.517 38.000 0.132 0.000 1.267 149 I HN 0.701 nan 8.210 nan 0.000 0.431 150 T N 3.664 118.292 114.554 0.123 0.000 2.907 150 T HA 0.399 4.722 4.350 -0.044 0.000 0.298 150 T C 0.774 175.484 174.700 0.017 0.000 1.017 150 T CA -0.562 61.603 62.100 0.107 0.000 1.118 150 T CB 1.343 70.285 68.868 0.123 0.000 0.948 150 T HN 0.475 nan 8.240 nan 0.000 0.531 151 L N 0.386 121.592 121.223 -0.030 0.000 2.554 151 L HA 0.394 4.707 4.340 -0.044 0.000 0.225 151 L C 0.700 177.510 176.870 -0.098 0.000 1.104 151 L CA 0.201 54.981 54.840 -0.100 0.000 0.866 151 L CB 0.048 42.005 42.059 -0.170 0.000 1.047 151 L HN 0.695 nan 8.230 nan 0.000 0.468 152 D N -1.798 118.562 120.400 -0.067 0.000 2.643 152 D HA 0.192 4.806 4.640 -0.044 0.000 0.283 152 D C -1.352 174.934 176.300 -0.025 0.000 1.242 152 D CA -0.563 53.400 54.000 -0.063 0.000 0.863 152 D CB 1.875 42.616 40.800 -0.098 0.000 1.382 152 D HN -0.242 nan 8.370 nan 0.000 0.444 153 D N 0.311 120.699 120.400 -0.020 0.000 2.357 153 D HA 0.256 4.870 4.640 -0.044 0.000 0.242 153 D C 0.482 176.778 176.300 -0.006 0.000 1.153 153 D CA -0.045 53.955 54.000 -0.001 0.000 0.918 153 D CB 0.667 41.466 40.800 -0.002 0.000 1.181 153 D HN 0.303 nan 8.370 nan 0.000 0.435 154 I N 1.302 121.876 120.570 0.007 0.000 2.775 154 I HA -0.070 4.074 4.170 -0.044 0.000 0.290 154 I C 1.016 177.130 176.117 -0.004 0.000 1.203 154 I CA 0.711 62.013 61.300 0.002 0.000 1.433 154 I CB 0.034 38.042 38.000 0.014 0.000 1.354 154 I HN 0.234 nan 8.210 nan 0.000 0.579 155 R N 5.050 125.544 120.500 -0.010 0.000 2.734 155 R HA 0.440 4.754 4.340 -0.044 0.000 0.271 155 R C -2.746 173.549 176.300 -0.008 0.000 1.021 155 R CA -1.663 54.431 56.100 -0.010 0.000 0.893 155 R CB 0.531 30.821 30.300 -0.017 0.000 1.244 155 R HN 0.090 nan 8.270 nan 0.000 0.464 156 P HA -0.217 nan 4.420 nan 0.000 0.217 156 P C 0.977 178.275 177.300 -0.005 0.000 1.148 156 P CA 1.920 65.019 63.100 -0.002 0.000 0.834 156 P CB 0.102 31.802 31.700 0.000 0.000 0.783 157 S N -1.908 113.786 115.700 -0.011 0.000 2.561 157 S HA -0.025 4.419 4.470 -0.044 0.000 0.225 157 S C 0.815 175.401 174.600 -0.022 0.000 0.977 157 S CA 0.048 58.240 58.200 -0.013 0.000 0.926 157 S CB -1.128 62.063 63.200 -0.016 0.000 0.769 157 S HN 0.280 nan 8.310 nan 0.000 0.533 158 N N 0.257 118.941 118.700 -0.026 0.000 2.890 158 N HA 0.470 5.183 4.740 -0.044 0.000 0.317 158 N C -0.134 175.367 175.510 -0.016 0.000 1.355 158 N CA -0.584 52.444 53.050 -0.037 0.000 0.803 158 N CB 1.160 39.608 38.487 -0.065 0.000 1.465 158 N HN 0.152 nan 8.380 nan 0.000 0.591 159 V N -2.385 117.522 119.914 -0.011 0.000 3.085 159 V HA 0.362 4.456 4.120 -0.044 0.000 0.345 159 V C 0.957 177.074 176.094 0.037 0.000 1.397 159 V CA -0.313 61.999 62.300 0.020 0.000 1.165 159 V CB -1.110 30.735 31.823 0.036 0.000 1.153 159 V HN 0.578 nan 8.190 nan 0.000 0.495 160 L N 1.401 122.635 121.223 0.017 0.000 2.141 160 L HA -0.079 4.235 4.340 -0.044 0.000 0.209 160 L C 2.467 179.324 176.870 -0.023 0.000 1.094 160 L CA 1.996 56.835 54.840 -0.001 0.000 0.763 160 L CB -0.487 41.561 42.059 -0.018 0.000 0.908 160 L HN 0.583 nan 8.230 nan 0.000 0.437 161 D N -0.294 120.106 120.400 0.001 0.000 2.351 161 D HA -0.217 4.396 4.640 -0.044 0.000 0.216 161 D C 1.464 177.775 176.300 0.019 0.000 0.968 161 D CA 0.942 54.949 54.000 0.012 0.000 0.899 161 D CB -0.233 40.578 40.800 0.019 0.000 0.907 161 D HN 0.383 nan 8.370 nan 0.000 0.514 162 E N -0.389 119.824 120.200 0.021 0.000 2.474 162 E HA 0.155 4.478 4.350 -0.044 0.000 0.194 162 E C 0.360 176.978 176.600 0.030 0.000 1.041 162 E CA -0.311 56.108 56.400 0.032 0.000 0.874 162 E CB 0.285 30.010 29.700 0.042 0.000 0.914 162 E HN 0.338 nan 8.360 nan 0.000 0.498 163 L N 2.113 123.339 121.223 0.006 0.000 2.490 163 L HA -0.003 4.311 4.340 -0.044 0.000 0.274 163 L C 0.782 177.675 176.870 0.038 0.000 1.201 163 L CA -0.013 54.821 54.840 -0.009 0.000 0.869 163 L CB 0.237 42.222 42.059 -0.124 0.000 1.123 163 L HN 0.077 nan 8.230 nan 0.000 0.484 164 D N 2.136 122.573 120.400 0.060 0.000 2.455 164 D HA -0.078 4.536 4.640 -0.044 0.000 0.241 164 D C 1.151 177.534 176.300 0.140 0.000 1.138 164 D CA -0.125 53.928 54.000 0.089 0.000 0.877 164 D CB 0.975 41.827 40.800 0.087 0.000 1.187 164 D HN 0.437 nan 8.370 nan 0.000 0.451 165 R N 2.675 123.259 120.500 0.141 0.000 2.185 165 R HA -0.189 4.125 4.340 -0.044 0.000 0.247 165 R C 0.913 177.350 176.300 0.228 0.000 1.159 165 R CA 1.696 57.910 56.100 0.190 0.000 0.988 165 R CB 0.013 30.386 30.300 0.121 0.000 0.871 165 R HN 0.415 nan 8.270 nan 0.000 0.458 166 D N 0.480 121.009 120.400 0.216 0.000 2.371 166 D HA -0.080 4.534 4.640 -0.044 0.000 0.221 166 D C 0.050 176.562 176.300 0.354 0.000 0.986 166 D CA 0.661 54.839 54.000 0.298 0.000 0.899 166 D CB 0.021 40.959 40.800 0.230 0.000 0.902 166 D HN 0.346 nan 8.370 nan 0.000 0.530 167 Q N 1.228 121.199 119.800 0.286 0.000 2.664 167 Q HA 0.109 4.422 4.340 -0.044 0.000 0.223 167 Q C -0.295 175.870 176.000 0.275 0.000 1.298 167 Q CA -0.094 55.895 55.803 0.310 0.000 0.965 167 Q CB 1.039 29.935 28.738 0.263 0.000 1.510 167 Q HN 0.015 nan 8.270 nan 0.000 0.567 168 V N 3.328 123.341 119.914 0.165 0.000 2.455 168 V HA 0.093 4.186 4.120 -0.044 0.000 0.273 168 V C 0.118 176.114 176.094 -0.163 0.000 1.045 168 V CA -0.341 61.914 62.300 -0.076 0.000 0.976 168 V CB 1.074 32.662 31.823 -0.392 0.000 0.993 168 V HN 0.363 nan 8.190 nan 0.000 0.475 169 V N 8.655 128.402 119.914 -0.279 0.000 2.485 169 V HA 0.101 4.194 4.120 -0.044 0.000 0.287 169 V C 1.035 177.023 176.094 -0.176 0.000 1.022 169 V CA 0.858 62.965 62.300 -0.322 0.000 1.067 169 V CB 0.784 32.392 31.823 -0.359 0.000 0.967 169 V HN 0.909 nan 8.190 nan 0.000 0.479 170 I N 1.792 122.201 120.570 -0.268 0.000 4.240 170 I HA 0.769 4.913 4.170 -0.044 0.000 0.331 170 I C 0.624 176.292 176.117 -0.749 0.000 1.381 170 I CA 0.078 61.187 61.300 -0.317 0.000 1.136 170 I CB 0.659 38.491 38.000 -0.279 0.000 1.137 170 I HN 0.632 nan 8.210 nan 0.000 0.411 171 G N 1.491 109.722 108.800 -0.949 0.000 2.441 171 G HA2 0.537 4.471 3.960 -0.044 0.000 0.294 171 G HA3 0.537 4.471 3.960 -0.044 0.000 0.294 171 G C -2.164 172.259 174.900 -0.795 0.000 1.393 171 G CA -0.554 43.717 45.100 -1.381 0.000 0.796 171 G HN 0.393 nan 8.290 nan 0.000 0.494 172 Q N -1.046 118.416 119.800 -0.564 0.000 2.416 172 Q HA 0.698 5.011 4.340 -0.044 0.000 0.281 172 Q C -1.396 174.551 176.000 -0.090 0.000 1.067 172 Q CA -1.040 54.663 55.803 -0.167 0.000 0.809 172 Q CB 2.508 31.277 28.738 0.052 0.000 1.418 172 Q HN 0.469 nan 8.270 nan 0.000 0.411 173 V N 3.483 123.361 119.914 -0.059 0.000 2.470 173 V HA 0.028 4.121 4.120 -0.044 0.000 0.276 173 V C -0.202 175.890 176.094 -0.003 0.000 1.040 173 V CA 0.040 62.296 62.300 -0.073 0.000 1.008 173 V CB -0.532 31.239 31.823 -0.086 0.000 0.990 173 V HN 0.870 nan 8.190 nan 0.000 0.477 174 Y N 2.671 122.953 120.300 -0.031 0.000 2.467 174 Y HA 0.732 5.226 4.550 -0.094 0.000 0.250 174 Y C 0.733 176.624 175.900 -0.015 0.000 1.155 174 Y CA -0.301 57.786 58.100 -0.022 0.000 1.249 174 Y CB 0.430 38.875 38.460 -0.025 0.000 1.146 174 Y HN 0.514 nan 8.280 nan 0.000 0.524 175 G N -0.706 107.881 108.800 -0.355 0.000 2.760 175 G HA2 0.463 4.397 3.960 -0.044 0.000 0.296 175 G HA3 0.463 4.397 3.960 -0.044 0.000 0.296 175 G C 0.169 174.959 174.900 -0.184 0.000 1.427 175 G CA -0.486 44.475 45.100 -0.232 0.000 1.109 175 G HN 0.799 nan 8.290 nan 0.000 0.553 176 G N 0.414 109.151 108.800 -0.104 0.000 2.134 176 G HA2 -0.209 3.725 3.960 -0.044 0.000 0.209 176 G HA3 -0.209 3.725 3.960 -0.044 0.000 0.209 176 G C 1.244 176.094 174.900 -0.083 0.000 0.993 176 G CA 0.360 45.408 45.100 -0.086 0.000 0.669 176 G HN 0.882 nan 8.290 nan 0.000 0.519 177 L N 0.816 121.995 121.223 -0.073 0.000 2.127 177 L HA -0.063 4.251 4.340 -0.044 0.000 0.211 177 L C 2.767 179.596 176.870 -0.068 0.000 1.089 177 L CA 1.971 56.770 54.840 -0.067 0.000 0.757 177 L CB -0.451 41.580 42.059 -0.047 0.000 0.899 177 L HN 0.466 nan 8.230 nan 0.000 0.434 178 D N -0.419 119.947 120.400 -0.056 0.000 2.263 178 D HA -0.138 4.475 4.640 -0.044 0.000 0.208 178 D C 1.992 178.254 176.300 -0.064 0.000 0.971 178 D CA 0.881 54.850 54.000 -0.051 0.000 0.867 178 D CB -0.636 40.143 40.800 -0.035 0.000 0.929 178 D HN 0.204 nan 8.370 nan 0.000 0.492 179 V N 0.731 120.598 119.914 -0.078 0.000 2.407 179 V HA -0.130 3.964 4.120 -0.044 0.000 0.245 179 V C 2.718 178.716 176.094 -0.159 0.000 1.041 179 V CA 0.815 63.055 62.300 -0.100 0.000 1.040 179 V CB -0.534 31.234 31.823 -0.090 0.000 0.671 179 V HN 0.192 nan 8.190 nan 0.000 0.455 180 L N 0.028 121.156 121.223 -0.160 0.000 2.042 180 L HA -0.224 4.090 4.340 -0.044 0.000 0.210 180 L C 2.439 179.205 176.870 -0.174 0.000 1.076 180 L CA 1.720 56.444 54.840 -0.193 0.000 0.749 180 L CB -0.908 41.061 42.059 -0.150 0.000 0.893 180 L HN 0.354 nan 8.230 nan 0.000 0.432 181 D N 0.348 120.676 120.400 -0.120 0.000 2.123 181 D HA -0.178 4.436 4.640 -0.044 0.000 0.196 181 D C 2.182 178.433 176.300 -0.082 0.000 0.992 181 D CA 1.257 55.202 54.000 -0.092 0.000 0.833 181 D CB -0.112 40.651 40.800 -0.061 0.000 0.954 181 D HN 0.318 nan 8.370 nan 0.000 0.455 182 K N 0.299 120.650 120.400 -0.082 0.000 2.032 182 K HA -0.103 4.190 4.320 -0.044 0.000 0.209 182 K C 2.389 178.940 176.600 -0.081 0.000 1.048 182 K CA 0.738 56.994 56.287 -0.052 0.000 0.927 182 K CB -0.184 32.293 32.500 -0.038 0.000 0.712 182 K HN 0.152 nan 8.250 nan 0.000 0.441 183 I N 1.390 121.816 120.570 -0.241 0.000 2.118 183 I HA -0.350 3.794 4.170 -0.044 0.000 0.241 183 I C 2.280 178.262 176.117 -0.224 0.000 1.070 183 I CA 1.356 62.378 61.300 -0.463 0.000 1.327 183 I CB -0.429 37.095 38.000 -0.794 0.000 1.034 183 I HN 0.220 nan 8.210 nan 0.000 0.405 184 N N 0.486 119.079 118.700 -0.178 0.000 2.104 184 N HA -0.176 4.538 4.740 -0.044 0.000 0.190 184 N C 1.914 177.477 175.510 0.087 0.000 1.024 184 N CA 1.808 54.809 53.050 -0.082 0.000 0.853 184 N CB -0.066 38.329 38.487 -0.152 0.000 1.008 184 N HN 0.163 nan 8.380 nan 0.000 0.424 185 S N -0.131 115.600 115.700 0.052 0.000 2.359 185 S HA -0.087 4.357 4.470 -0.044 0.000 0.224 185 S C 1.846 176.507 174.600 0.102 0.000 1.035 185 S CA 1.190 59.446 58.200 0.093 0.000 1.018 185 S CB -0.230 63.006 63.200 0.060 0.000 0.876 185 S HN 0.418 nan 8.310 nan 0.000 0.448 186 M N 0.962 120.634 119.600 0.120 0.000 2.557 186 M HA 0.071 4.524 4.480 -0.044 0.000 0.259 186 M C 1.497 177.917 176.300 0.199 0.000 1.086 186 M CA 0.925 56.335 55.300 0.184 0.000 1.096 186 M CB -0.406 32.372 32.600 0.296 0.000 1.424 186 M HN 0.416 nan 8.290 nan 0.000 0.488 187 I N -2.578 118.069 120.570 0.128 0.000 3.904 187 I HA 0.213 4.356 4.170 -0.044 0.000 0.333 187 I C 0.488 176.586 176.117 -0.032 0.000 1.361 187 I CA -0.440 60.882 61.300 0.037 0.000 1.116 187 I CB -0.248 37.577 38.000 -0.292 0.000 1.028 187 I HN -0.047 nan 8.210 nan 0.000 0.398 188 K N 4.722 125.016 120.400 -0.177 0.000 2.453 188 K HA 0.147 4.441 4.320 -0.044 0.000 0.280 188 K C -2.091 174.259 176.600 -0.416 0.000 1.045 188 K CA -1.129 54.749 56.287 -0.681 0.000 1.059 188 K CB 0.473 32.675 32.500 -0.497 0.000 0.901 188 K HN 0.162 nan 8.250 nan 0.000 0.475 189 P HA 0.132 nan 4.420 nan 0.000 0.279 189 P C -1.460 175.578 177.300 -0.436 0.000 1.239 189 P CA -0.131 62.856 63.100 -0.189 0.000 0.789 189 P CB 0.489 32.155 31.700 -0.056 0.000 0.933 190 Y N -0.120 120.162 120.300 -0.030 0.000 2.441 190 Y HA 0.430 4.954 4.550 -0.044 0.000 0.334 190 Y C 0.262 176.128 175.900 -0.055 0.000 1.061 190 Y CA -1.072 57.005 58.100 -0.039 0.000 1.032 190 Y CB 1.760 40.198 38.460 -0.037 0.000 1.266 190 Y HN 0.464 nan 8.280 nan 0.000 0.441 191 A N 1.664 124.558 122.820 0.123 0.000 2.548 191 A HA 0.412 4.706 4.320 -0.044 0.000 0.247 191 A C 1.366 178.965 177.584 0.025 0.000 1.067 191 A CA 1.313 53.377 52.037 0.044 0.000 0.757 191 A CB -0.907 18.115 19.000 0.037 0.000 0.996 191 A HN 1.764 nan 8.150 nan 0.000 0.504 192 G N 1.332 110.123 108.800 -0.015 0.000 2.199 192 G HA2 -0.244 3.690 3.960 -0.044 0.000 0.254 192 G HA3 -0.244 3.690 3.960 -0.044 0.000 0.254 192 G C 0.473 175.344 174.900 -0.048 0.000 0.982 192 G CA 0.626 45.707 45.100 -0.032 0.000 0.632 192 G HN 1.237 nan 8.290 nan 0.000 0.529 193 R N 1.746 122.220 120.500 -0.043 0.000 2.216 193 R HA 0.529 4.842 4.340 -0.044 0.000 0.332 193 R C 0.778 176.976 176.300 -0.169 0.000 1.056 193 R CA -0.582 55.487 56.100 -0.052 0.000 0.901 193 R CB 0.255 30.587 30.300 0.052 0.000 1.039 193 R HN 0.529 nan 8.270 nan 0.000 0.456 194 K N 3.885 124.200 120.400 -0.143 0.000 2.174 194 K HA 0.183 4.477 4.320 -0.044 0.000 0.275 194 K C -0.756 175.780 176.600 -0.107 0.000 1.015 194 K CA -0.598 55.565 56.287 -0.208 0.000 0.933 194 K CB 0.640 33.069 32.500 -0.117 0.000 1.025 194 K HN 0.281 nan 8.250 nan 0.000 0.463 195 Y N 1.867 122.186 120.300 0.032 0.000 2.550 195 Y HA 0.069 4.594 4.550 -0.042 0.000 0.343 195 Y C -1.505 174.378 175.900 -0.028 0.000 1.245 195 Y CA -1.850 56.271 58.100 0.034 0.000 1.462 195 Y CB -0.536 37.972 38.460 0.079 0.000 1.340 195 Y HN 0.611 nan 8.280 nan 0.000 0.604 196 P HA 0.058 nan 4.420 nan 0.000 0.272 196 P C -0.714 176.416 177.300 -0.283 0.000 1.230 196 P CA -0.315 62.675 63.100 -0.183 0.000 0.788 196 P CB 0.572 32.047 31.700 -0.374 0.000 0.949 197 T N 2.539 116.935 114.554 -0.263 0.000 2.738 197 T HA 0.372 4.696 4.350 -0.044 0.000 0.298 197 T C -0.058 174.511 174.700 -0.218 0.000 0.962 197 T CA 0.044 62.061 62.100 -0.139 0.000 0.972 197 T CB -0.576 68.285 68.868 -0.011 0.000 0.928 197 T HN 0.102 nan 8.240 nan 0.000 0.474 198 F N 2.364 122.409 119.950 0.159 0.000 2.375 198 F HA 0.582 5.084 4.527 -0.041 0.000 0.333 198 F C 1.182 177.190 175.800 0.347 0.000 1.104 198 F CA -0.560 57.563 58.000 0.205 0.000 1.149 198 F CB 1.187 40.252 39.000 0.108 0.000 1.190 198 F HN 0.525 nan 8.300 nan 0.000 0.533 199 S N 1.086 117.090 115.700 0.506 0.000 2.651 199 S HA 0.728 5.172 4.470 -0.044 0.000 0.279 199 S C -1.008 173.805 174.600 0.356 0.000 1.148 199 S CA -1.045 57.359 58.200 0.341 0.000 0.837 199 S CB 1.342 64.640 63.200 0.164 0.000 1.138 199 S HN 0.427 nan 8.310 nan 0.000 0.478 200 I N 2.005 122.676 120.570 0.169 0.000 2.395 200 I HA 0.488 4.632 4.170 -0.044 0.000 0.289 200 I C 1.209 177.398 176.117 0.120 0.000 1.023 200 I CA -0.246 61.153 61.300 0.164 0.000 1.350 200 I CB 0.881 38.915 38.000 0.057 0.000 1.409 200 I HN 0.949 nan 8.210 nan 0.000 0.507 201 G N 5.676 114.551 108.800 0.126 0.000 2.829 201 G HA2 0.281 4.214 3.960 -0.044 0.000 0.173 201 G HA3 0.281 4.214 3.960 -0.044 0.000 0.173 201 G C -0.162 174.785 174.900 0.079 0.000 1.476 201 G CA -0.659 44.497 45.100 0.094 0.000 1.072 201 G HN 0.491 nan 8.290 nan 0.000 0.577 202 K N -0.285 120.166 120.400 0.085 0.000 2.527 202 K HA 0.256 4.549 4.320 -0.044 0.000 0.278 202 K C -0.099 176.562 176.600 0.102 0.000 0.981 202 K CA 0.436 56.779 56.287 0.094 0.000 1.009 202 K CB 0.080 32.653 32.500 0.123 0.000 0.895 202 K HN 0.642 nan 8.250 nan 0.000 0.493 203 C N -0.905 118.395 119.300 0.001 0.000 3.291 203 C HA 0.959 5.392 4.460 -0.044 0.000 0.316 203 C C -0.062 174.610 174.990 -0.530 0.000 1.391 203 C CA -0.480 58.386 59.018 -0.253 0.000 1.394 203 C CB 1.091 28.713 27.740 -0.196 0.000 1.744 203 C HN 0.939 nan 8.230 nan 0.000 0.461 204 G N -0.564 107.562 108.800 -1.123 0.000 2.328 204 G HA2 0.766 4.699 3.960 -0.044 0.000 0.295 204 G HA3 0.766 4.699 3.960 -0.044 0.000 0.295 204 G C -1.477 172.815 174.900 -1.014 0.000 1.413 204 G CA 0.057 44.576 45.100 -0.967 0.000 0.817 204 G HN 2.028 nan 8.290 nan 0.000 0.546 205 A N -0.466 122.087 122.820 -0.445 0.000 2.317 205 A HA 0.803 5.097 4.320 -0.044 0.000 0.327 205 A C -0.790 176.763 177.584 -0.053 0.000 1.178 205 A CA -0.599 51.309 52.037 -0.215 0.000 0.817 205 A CB 0.595 19.545 19.000 -0.084 0.000 1.189 205 A HN 0.738 nan 8.150 nan 0.000 0.489 206 Y N 0.834 121.253 120.300 0.200 0.000 2.457 206 Y HA 0.265 4.842 4.550 0.046 0.000 0.341 206 Y C 0.774 176.732 175.900 0.097 0.000 1.240 206 Y CA 0.049 58.260 58.100 0.184 0.000 1.437 206 Y CB 0.412 38.976 38.460 0.173 0.000 1.328 206 Y HN 0.624 nan 8.280 nan 0.000 0.588 207 L N 3.632 125.000 121.223 0.241 0.000 2.540 207 L HA -0.044 4.270 4.340 -0.044 0.000 0.276 207 L C 0.162 177.103 176.870 0.119 0.000 1.212 207 L CA 0.466 55.388 54.840 0.137 0.000 0.893 207 L CB 0.022 42.144 42.059 0.103 0.000 1.138 207 L HN 0.617 nan 8.230 nan 0.000 0.491 208 D N 2.721 123.169 120.400 0.081 0.000 2.396 208 D HA 0.067 4.680 4.640 -0.044 0.000 0.225 208 D C 0.907 177.230 176.300 0.038 0.000 1.121 208 D CA 0.416 54.449 54.000 0.054 0.000 0.853 208 D CB 1.221 42.047 40.800 0.043 0.000 1.043 208 D HN 0.789 nan 8.370 nan 0.000 0.500 209 S N 2.199 117.916 115.700 0.029 0.000 2.387 209 S HA -0.137 4.307 4.470 -0.044 0.000 0.226 209 S C 1.835 176.445 174.600 0.017 0.000 1.026 209 S CA 0.682 58.895 58.200 0.022 0.000 0.972 209 S CB 0.051 63.260 63.200 0.014 0.000 0.814 209 S HN 0.343 nan 8.310 nan 0.000 0.477 210 S N 1.673 117.381 115.700 0.013 0.000 2.356 210 S HA -0.074 4.370 4.470 -0.044 0.000 0.223 210 S C 2.152 176.762 174.600 0.017 0.000 1.032 210 S CA 1.162 59.369 58.200 0.012 0.000 1.005 210 S CB -0.448 62.757 63.200 0.008 0.000 0.867 210 S HN 0.453 nan 8.310 nan 0.000 0.449 211 Q N 0.735 120.547 119.800 0.020 0.000 2.119 211 Q HA 0.063 4.377 4.340 -0.044 0.000 0.201 211 Q C 2.380 178.394 176.000 0.024 0.000 0.972 211 Q CA 1.388 57.205 55.803 0.023 0.000 0.847 211 Q CB -0.531 28.221 28.738 0.024 0.000 0.903 211 Q HN 0.579 nan 8.270 nan 0.000 0.433 212 A N 1.265 124.100 122.820 0.025 0.000 1.970 212 A HA -0.094 4.200 4.320 -0.044 0.000 0.216 212 A C 1.128 178.725 177.584 0.022 0.000 1.170 212 A CA 0.288 52.341 52.037 0.026 0.000 0.645 212 A CB -0.416 18.602 19.000 0.030 0.000 0.816 212 A HN 0.509 nan 8.150 nan 0.000 0.447 213 Q N -0.046 119.765 119.800 0.019 0.000 2.386 213 Q HA 0.338 4.651 4.340 -0.044 0.000 0.282 213 Q C -0.420 175.589 176.000 0.015 0.000 1.050 213 Q CA 0.252 56.065 55.803 0.016 0.000 0.918 213 Q CB 0.499 29.245 28.738 0.013 0.000 1.266 213 Q HN 0.505 nan 8.270 nan 0.000 0.423 214 R N 0.000 120.508 120.500 0.014 0.000 2.786 214 R HA 0.000 4.314 4.340 -0.044 0.000 0.208 214 R CA 0.000 56.108 56.100 0.013 0.000 0.921 214 R CB 0.000 30.308 30.300 0.014 0.000 0.687 214 R HN 0.000 nan 8.270 nan 0.000 0.535