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 1pma_1_L DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.592 174.700 -0.180 0.000 1.109 13 T CA 0.000 62.036 62.100 -0.107 0.000 1.349 13 T CB 0.000 68.798 68.868 -0.116 0.000 0.612 14 V N -0.393 119.410 119.914 -0.185 0.000 3.165 14 V HA 0.534 nan 4.120 nan 0.000 0.309 14 V C -1.463 174.486 176.094 -0.242 0.000 1.267 14 V CA -2.311 59.839 62.300 -0.250 0.000 1.067 14 V CB 2.577 34.349 31.823 -0.086 0.000 1.082 14 V HN -0.077 8.038 8.190 -0.125 0.000 0.451 15 F N 0.201 120.139 119.950 -0.021 0.000 2.427 15 F HA 0.357 nan 4.527 nan 0.000 0.352 15 F C 0.263 176.069 175.800 0.010 0.000 1.100 15 F CA -0.661 57.319 58.000 -0.032 0.000 1.191 15 F CB 0.701 39.679 39.000 -0.037 0.000 1.128 15 F HN -0.013 8.264 8.300 -0.039 0.000 0.533 16 S N 4.419 120.251 115.700 0.219 0.000 2.614 16 S HA 0.338 nan 4.470 nan 0.000 0.265 16 S C -0.567 174.129 174.600 0.160 0.000 1.303 16 S CA -1.474 56.868 58.200 0.236 0.000 1.000 16 S CB -0.246 63.145 63.200 0.318 0.000 0.935 16 S HN 0.396 8.802 8.310 0.160 0.000 0.551 17 P HA -0.091 nan 4.420 nan 0.000 0.229 17 P C -1.229 176.097 177.300 0.044 0.000 1.150 17 P CA 1.805 64.953 63.100 0.079 0.000 0.765 17 P CB -0.334 31.412 31.700 0.076 0.000 0.783 18 D N -5.325 115.105 120.400 0.050 0.000 2.369 18 D HA -0.065 nan 4.640 nan 0.000 0.211 18 D C 0.906 177.180 176.300 -0.044 0.000 1.077 18 D CA -0.458 53.545 54.000 0.006 0.000 0.842 18 D CB -0.218 40.599 40.800 0.028 0.000 0.947 18 D HN -0.609 7.731 8.370 0.086 0.082 0.509 19 G N 1.591 110.361 108.800 -0.051 0.000 2.171 19 G HA2 -0.487 nan 3.960 nan 0.000 0.238 19 G HA3 -0.487 nan 3.960 nan 0.000 0.238 19 G C -1.297 173.595 174.900 -0.014 0.000 1.039 19 G CA 0.225 45.258 45.100 -0.110 0.000 0.759 19 G HN 0.171 8.290 8.290 -0.006 0.167 0.501 20 R N -1.712 118.769 120.500 -0.032 0.000 2.807 20 R HA 0.394 nan 4.340 nan 0.000 0.276 20 R C -1.034 175.126 176.300 -0.233 0.000 0.979 20 R CA -1.928 54.065 56.100 -0.179 0.000 0.928 20 R CB 3.058 33.078 30.300 -0.466 0.000 1.191 20 R HN -0.283 7.963 8.270 -0.040 0.000 0.471 21 L N 3.446 124.529 121.223 -0.233 0.000 2.315 21 L HA 0.261 nan 4.340 nan 0.000 0.278 21 L C 0.287 176.965 176.870 -0.321 0.000 1.088 21 L CA -2.379 52.313 54.840 -0.247 0.000 0.899 21 L CB -2.305 39.636 42.059 -0.197 0.000 1.277 21 L HN 0.806 8.926 8.230 -0.184 0.000 0.431 22 F N 5.051 124.857 119.950 -0.241 0.000 2.154 22 F HA -0.524 nan 4.527 nan 0.000 0.301 22 F C 1.708 177.073 175.800 -0.724 0.000 1.087 22 F CA 4.710 62.402 58.000 -0.514 0.000 1.274 22 F CB -0.275 38.409 39.000 -0.527 0.000 1.009 22 F HN -0.226 7.943 8.300 -0.217 0.000 0.485 23 Q N -2.088 117.573 119.800 -0.231 0.000 2.084 23 Q HA -0.314 nan 4.340 nan 0.000 0.202 23 Q C 2.542 178.508 176.000 -0.058 0.000 0.978 23 Q CA 3.155 58.886 55.803 -0.120 0.000 0.844 23 Q CB -0.755 27.965 28.738 -0.029 0.000 0.898 23 Q HN 0.032 8.210 8.270 -0.134 0.011 0.426 24 V N 1.053 120.919 119.914 -0.080 0.000 2.407 24 V HA -0.383 nan 4.120 nan 0.000 0.248 24 V C 1.902 177.993 176.094 -0.004 0.000 1.055 24 V CA 3.566 65.850 62.300 -0.028 0.000 1.049 24 V CB -0.466 31.332 31.823 -0.042 0.000 0.662 24 V HN -0.328 7.704 8.190 -0.122 0.085 0.455 25 E N 0.270 120.434 120.200 -0.060 0.000 2.031 25 E HA -0.358 nan 4.350 nan 0.000 0.193 25 E C 2.539 179.256 176.600 0.195 0.000 0.994 25 E CA 3.229 59.645 56.400 0.026 0.000 0.800 25 E CB -0.591 29.099 29.700 -0.017 0.000 0.752 25 E HN -0.375 7.798 8.360 -0.154 0.094 0.447 26 Y N -1.265 119.096 120.300 0.102 0.000 2.193 26 Y HA -0.359 nan 4.550 nan 0.000 0.285 26 Y C 2.229 178.160 175.900 0.052 0.000 1.166 26 Y CA 0.589 58.737 58.100 0.079 0.000 1.181 26 Y CB -1.517 36.991 38.460 0.079 0.000 0.976 26 Y HN 0.068 8.323 8.280 -0.043 0.000 0.520 27 A N -1.487 121.456 122.820 0.205 0.000 1.883 27 A HA -0.395 nan 4.320 nan 0.000 0.217 27 A C 2.159 179.804 177.584 0.101 0.000 1.186 27 A CA 2.861 54.971 52.037 0.123 0.000 0.624 27 A CB -0.853 18.200 19.000 0.088 0.000 0.822 27 A HN 0.082 8.258 8.150 0.185 0.085 0.444 28 R N -2.257 118.302 120.500 0.099 0.000 2.117 28 R HA -0.442 nan 4.340 nan 0.000 0.243 28 R C 2.644 178.989 176.300 0.076 0.000 1.143 28 R CA 3.425 59.572 56.100 0.078 0.000 0.968 28 R CB -0.414 29.930 30.300 0.073 0.000 0.863 28 R HN -0.384 7.872 8.270 0.103 0.075 0.444 29 E N -1.478 118.782 120.200 0.099 0.000 2.058 29 E HA -0.307 nan 4.350 nan 0.000 0.194 29 E C 2.044 178.673 176.600 0.048 0.000 0.997 29 E CA 2.715 59.159 56.400 0.073 0.000 0.801 29 E CB -0.790 28.955 29.700 0.075 0.000 0.746 29 E HN -0.479 7.859 8.360 0.139 0.105 0.450 30 A N -1.481 121.370 122.820 0.050 0.000 1.917 30 A HA -0.206 nan 4.320 nan 0.000 0.219 30 A C 2.501 180.100 177.584 0.025 0.000 1.182 30 A CA 2.891 54.948 52.037 0.033 0.000 0.633 30 A CB -0.757 18.265 19.000 0.038 0.000 0.819 30 A HN -0.340 7.852 8.150 0.070 0.000 0.448 31 V N -4.957 114.975 119.914 0.030 0.000 2.515 31 V HA -0.258 nan 4.120 nan 0.000 0.250 31 V C 1.879 177.979 176.094 0.009 0.000 1.058 31 V CA 3.137 65.447 62.300 0.017 0.000 1.064 31 V CB -0.639 31.195 31.823 0.018 0.000 0.675 31 V HN -0.495 7.617 8.190 0.041 0.103 0.461 32 K N 0.528 120.939 120.400 0.017 0.000 2.097 32 K HA -0.337 nan 4.320 nan 0.000 0.206 32 K C 1.987 178.590 176.600 0.006 0.000 1.049 32 K CA 3.262 59.556 56.287 0.013 0.000 0.933 32 K CB -0.306 32.207 32.500 0.022 0.000 0.717 32 K HN -0.372 7.782 8.250 0.027 0.112 0.442 33 K N -3.271 117.134 120.400 0.007 0.000 2.569 33 K HA -0.137 nan 4.320 nan 0.000 0.193 33 K C 0.284 176.882 176.600 -0.003 0.000 1.026 33 K CA -0.108 56.181 56.287 0.002 0.000 1.093 33 K CB -0.698 31.804 32.500 0.003 0.000 0.849 33 K HN -0.750 7.402 8.250 0.012 0.105 0.509 34 G N -0.414 108.383 108.800 -0.005 0.000 2.531 34 G HA2 0.167 nan 3.960 nan 0.000 0.313 34 G HA3 0.167 nan 3.960 nan 0.000 0.313 34 G C -1.794 173.096 174.900 -0.018 0.000 1.238 34 G CA -2.271 42.822 45.100 -0.012 0.000 0.994 34 G HN -0.584 7.496 8.290 -0.004 0.208 0.493 35 S N -1.936 113.750 115.700 -0.024 0.000 2.580 35 S HA -0.105 nan 4.470 nan 0.000 0.266 35 S C -0.038 174.540 174.600 -0.037 0.000 1.354 35 S CA 0.555 58.737 58.200 -0.029 0.000 1.008 35 S CB 0.807 63.988 63.200 -0.033 0.000 0.898 35 S HN 0.198 8.494 8.310 -0.024 0.000 0.555 36 T N 3.323 117.853 114.554 -0.039 0.000 2.875 36 T HA 0.530 nan 4.350 nan 0.000 0.284 36 T C -2.123 172.539 174.700 -0.063 0.000 0.995 36 T CA -0.725 61.347 62.100 -0.048 0.000 1.060 36 T CB 1.214 70.058 68.868 -0.040 0.000 0.967 36 T HN 0.218 8.437 8.240 -0.035 0.000 0.476 37 A N 5.697 128.471 122.820 -0.077 0.000 2.609 37 A HA 1.199 nan 4.320 nan 0.000 0.291 37 A C -3.089 174.430 177.584 -0.108 0.000 1.096 37 A CA -0.938 51.044 52.037 -0.092 0.000 0.684 37 A CB 3.388 22.331 19.000 -0.095 0.000 1.282 37 A HN 1.038 9.142 8.150 -0.077 0.000 0.412 38 L N -6.431 114.722 121.223 -0.115 0.000 2.654 38 L HA 0.980 nan 4.340 nan 0.000 0.257 38 L C -1.849 174.953 176.870 -0.114 0.000 1.093 38 L CA -1.476 53.286 54.840 -0.130 0.000 0.903 38 L CB 3.152 45.132 42.059 -0.133 0.000 1.520 38 L HN 1.013 9.177 8.230 -0.110 0.000 0.402 39 G N -4.596 104.134 108.800 -0.116 0.000 2.673 39 G HA2 0.812 nan 3.960 nan 0.000 0.292 39 G HA3 0.812 nan 3.960 nan 0.000 0.292 39 G C -3.343 171.511 174.900 -0.077 0.000 1.450 39 G CA 0.490 45.547 45.100 -0.073 0.000 0.837 39 G HN 0.506 8.708 8.290 -0.147 0.000 0.505 40 M N -3.995 115.596 119.600 -0.015 0.000 2.471 40 M HA 0.675 nan 4.480 nan 0.000 0.284 40 M C -2.201 174.143 176.300 0.072 0.000 1.203 40 M CA -0.249 55.046 55.300 -0.008 0.000 0.915 40 M CB 4.229 36.845 32.600 0.027 0.000 1.734 40 M HN 0.341 8.646 8.290 0.025 0.000 0.485 41 K N 0.307 120.734 120.400 0.046 0.000 2.237 41 K HA 0.590 nan 4.320 nan 0.000 0.270 41 K C -0.413 176.306 176.600 0.198 0.000 1.015 41 K CA 1.080 57.367 56.287 0.000 0.000 0.949 41 K CB 1.052 33.556 32.500 0.005 0.000 0.976 41 K HN 0.517 8.768 8.250 0.001 0.000 0.472 42 F N -2.000 118.006 119.950 0.093 0.000 3.168 42 F HA 0.662 nan 4.527 nan 0.000 0.330 42 F C 0.100 175.926 175.800 0.043 0.000 1.220 42 F CA -2.258 55.788 58.000 0.076 0.000 0.960 42 F CB 0.492 39.525 39.000 0.056 0.000 1.501 42 F HN 0.331 8.363 8.300 -0.448 0.000 0.521 43 A N 1.656 124.852 122.820 0.627 0.000 1.906 43 A HA -0.474 nan 4.320 nan 0.000 0.236 43 A C 0.398 178.095 177.584 0.188 0.000 1.793 43 A CA 2.991 55.244 52.037 0.361 0.000 0.813 43 A CB -0.774 18.438 19.000 0.353 0.000 0.841 43 A HN 0.518 8.963 8.150 0.650 0.095 0.491 44 N N -1.627 117.174 118.700 0.168 0.000 2.466 44 N HA 0.176 nan 4.740 nan 0.000 0.272 44 N C -1.670 173.755 175.510 -0.141 0.000 1.455 44 N CA -1.009 52.047 53.050 0.011 0.000 0.875 44 N CB 1.151 39.673 38.487 0.058 0.000 1.372 44 N HN 0.099 8.707 8.380 0.381 0.000 0.492 45 G N -1.838 106.662 108.800 -0.499 0.000 2.588 45 G HA2 0.651 nan 3.960 nan 0.000 0.281 45 G HA3 0.651 nan 3.960 nan 0.000 0.281 45 G C -3.748 170.476 174.900 -1.126 0.000 1.223 45 G CA 0.391 45.081 45.100 -0.684 0.000 0.871 45 G HN -0.861 7.040 8.290 -0.649 0.000 0.492 46 V N -1.325 118.028 119.914 -0.935 0.000 3.120 46 V HA 0.992 nan 4.120 nan 0.000 0.303 46 V C -2.529 173.459 176.094 -0.176 0.000 1.238 46 V CA -1.767 60.183 62.300 -0.583 0.000 1.008 46 V CB 3.906 35.585 31.823 -0.239 0.000 1.064 46 V HN 0.146 7.932 8.190 -0.675 0.000 0.434 47 L N 1.032 122.312 121.223 0.095 0.000 2.350 47 L HA 1.203 nan 4.340 nan 0.000 0.260 47 L C -2.640 174.275 176.870 0.076 0.000 1.015 47 L CA -1.842 53.103 54.840 0.175 0.000 0.821 47 L CB 3.732 45.942 42.059 0.251 0.000 1.370 47 L HN 0.120 8.405 8.230 0.091 0.000 0.416 48 L N -0.217 121.030 121.223 0.041 0.000 2.381 48 L HA 0.987 nan 4.340 nan 0.000 0.268 48 L C -2.409 174.408 176.870 -0.088 0.000 0.997 48 L CA -0.838 53.992 54.840 -0.016 0.000 0.818 48 L CB 4.718 46.782 42.059 0.008 0.000 1.310 48 L HN 0.616 8.877 8.230 0.052 0.000 0.416 49 I N 3.823 124.330 120.570 -0.105 0.000 2.644 49 I HA 0.745 nan 4.170 nan 0.000 0.291 49 I C -3.286 172.766 176.117 -0.108 0.000 1.180 49 I CA -1.388 59.834 61.300 -0.129 0.000 1.040 49 I CB 4.300 42.203 38.000 -0.161 0.000 1.255 49 I HN 0.910 9.063 8.210 -0.094 0.000 0.422 50 S N 6.905 122.547 115.700 -0.097 0.000 2.548 50 S HA 0.584 nan 4.470 nan 0.000 0.286 50 S C -2.267 172.292 174.600 -0.068 0.000 1.098 50 S CA -1.782 56.369 58.200 -0.082 0.000 0.930 50 S CB 2.597 65.751 63.200 -0.077 0.000 1.070 50 S HN 0.980 9.122 8.310 -0.100 0.108 0.480 51 D N 4.849 125.214 120.400 -0.058 0.000 2.336 51 D HA 0.098 nan 4.640 nan 0.000 0.249 51 D C -1.328 174.951 176.300 -0.035 0.000 1.213 51 D CA -0.935 53.038 54.000 -0.044 0.000 0.870 51 D CB 0.821 41.599 40.800 -0.038 0.000 1.076 51 D HN 0.054 8.388 8.370 -0.060 0.000 0.483 52 K N 7.026 127.408 120.400 -0.030 0.000 2.183 52 K HA 0.013 nan 4.320 nan 0.000 0.272 52 K C -1.205 175.386 176.600 -0.015 0.000 1.113 52 K CA -0.617 55.656 56.287 -0.023 0.000 0.949 52 K CB -0.029 32.460 32.500 -0.019 0.000 1.365 52 K HN -0.380 7.853 8.250 -0.030 0.000 0.420 53 K N 5.220 125.610 120.400 -0.015 0.000 2.267 53 K HA 0.114 nan 4.320 nan 0.000 0.282 53 K C -0.949 175.646 176.600 -0.008 0.000 1.078 53 K CA -0.516 55.765 56.287 -0.010 0.000 0.903 53 K CB 0.793 33.286 32.500 -0.011 0.000 1.111 53 K HN -0.348 7.891 8.250 -0.019 0.000 0.475 54 V N 4.108 124.018 119.914 -0.005 0.000 2.713 54 V HA 0.207 nan 4.120 nan 0.000 0.307 54 V C -0.967 175.126 176.094 -0.002 0.000 1.052 54 V CA -0.921 61.377 62.300 -0.004 0.000 0.967 54 V CB 1.251 33.073 31.823 -0.002 0.000 1.019 54 V HN 0.240 8.427 8.190 -0.004 0.000 0.459 55 R N 3.775 124.274 120.500 -0.002 0.000 1.747 55 R HA 0.199 nan 4.340 nan 0.000 0.136 55 R C -0.233 176.066 176.300 -0.000 0.000 2.116 55 R CA 0.237 56.336 56.100 -0.001 0.000 1.739 55 R CB 0.545 30.844 30.300 -0.002 0.000 1.333 55 R HN 0.156 8.424 8.270 -0.003 0.000 0.480 56 S N -0.985 114.715 115.700 -0.000 0.000 2.576 56 S HA 0.118 nan 4.470 nan 0.000 0.272 56 S C 1.706 176.307 174.600 0.001 0.000 1.352 56 S CA -0.229 57.971 58.200 0.000 0.000 1.021 56 S CB 0.681 63.881 63.200 -0.000 0.000 0.887 56 S HN -0.056 8.253 8.310 -0.001 0.000 0.542 57 R N 2.120 122.621 120.500 0.001 0.000 2.193 57 R HA -0.108 nan 4.340 nan 0.000 0.213 57 R C 0.733 177.034 176.300 0.002 0.000 1.055 57 R CA 1.699 57.800 56.100 0.002 0.000 0.995 57 R CB -0.181 30.120 30.300 0.002 0.000 0.893 57 R HN 0.540 8.811 8.270 0.001 0.000 0.459 58 L N -2.156 119.068 121.223 0.001 0.000 2.622 58 L HA -0.118 nan 4.340 nan 0.000 0.233 58 L C 0.055 176.926 176.870 0.001 0.000 1.156 58 L CA 0.331 55.172 54.840 0.001 0.000 0.866 58 L CB -0.651 41.408 42.059 0.001 0.000 0.980 58 L HN -0.369 7.820 8.230 0.001 0.041 0.448 59 I N -0.983 119.588 120.570 0.000 0.000 2.532 59 I HA -0.036 nan 4.170 nan 0.000 0.292 59 I C 1.127 177.244 176.117 0.000 0.000 1.014 59 I CA -1.336 59.964 61.300 -0.000 0.000 1.340 59 I CB 0.238 38.237 38.000 -0.001 0.000 1.422 59 I HN -0.940 7.191 8.210 0.001 0.079 0.528 60 E N 7.800 128.000 120.200 0.000 0.000 2.705 60 E HA -0.020 nan 4.350 nan 0.000 0.272 60 E C -0.268 176.332 176.600 0.001 0.000 1.528 60 E CA -1.022 55.379 56.400 0.001 0.000 1.750 60 E CB -1.910 27.791 29.700 0.001 0.000 1.439 60 E HN 0.477 8.836 8.360 -0.000 0.000 0.449 61 Q N 0.472 120.273 119.800 0.001 0.000 2.390 61 Q HA -0.649 nan 4.340 nan 0.000 0.453 61 Q C 0.679 176.679 176.000 0.000 0.000 0.629 61 Q CA 2.218 58.022 55.803 0.002 0.000 0.939 61 Q CB -2.255 26.485 28.738 0.004 0.000 2.758 61 Q HN 0.063 8.235 8.270 0.001 0.099 0.985 62 N N 0.727 119.428 118.700 0.002 0.000 2.202 62 N HA -0.424 nan 4.740 nan 0.000 0.197 62 N C 2.066 177.574 175.510 -0.003 0.000 0.995 62 N CA 2.718 55.769 53.050 0.001 0.000 0.894 62 N CB -0.433 38.057 38.487 0.005 0.000 1.010 62 N HN 0.281 8.663 8.380 0.005 0.000 0.453 63 S N 0.522 116.220 115.700 -0.002 0.000 2.441 63 S HA -0.312 nan 4.470 nan 0.000 0.242 63 S C 1.276 175.872 174.600 -0.007 0.000 1.018 63 S CA 2.924 61.122 58.200 -0.004 0.000 0.988 63 S CB 0.030 63.229 63.200 -0.002 0.000 0.778 63 S HN -0.362 7.912 8.310 -0.001 0.036 0.498 64 I N 1.363 121.928 120.570 -0.008 0.000 2.664 64 I HA -0.046 nan 4.170 nan 0.000 0.291 64 I C -2.140 173.966 176.117 -0.018 0.000 1.120 64 I CA -1.518 59.775 61.300 -0.012 0.000 1.503 64 I CB -0.521 37.473 38.000 -0.011 0.000 1.506 64 I HN -0.349 7.814 8.210 -0.007 0.043 0.621 65 E N 3.399 123.587 120.200 -0.020 0.000 2.366 65 E HA -0.126 nan 4.350 nan 0.000 0.266 65 E C -0.916 175.660 176.600 -0.039 0.000 1.015 65 E CA 0.369 56.752 56.400 -0.029 0.000 0.906 65 E CB 0.018 29.700 29.700 -0.030 0.000 0.979 65 E HN -0.554 7.714 8.360 -0.017 0.082 0.443 66 K N 3.655 124.027 120.400 -0.047 0.000 2.242 66 K HA 0.038 nan 4.320 nan 0.000 0.200 66 K C 0.209 176.761 176.600 -0.079 0.000 1.050 66 K CA 0.901 57.153 56.287 -0.059 0.000 0.981 66 K CB 1.349 33.814 32.500 -0.057 0.000 0.795 66 K HN 0.138 8.909 8.250 -0.044 -0.547 0.477 67 I N -0.030 120.490 120.570 -0.083 0.000 2.337 67 I HA -0.063 nan 4.170 nan 0.000 0.291 67 I C -0.844 175.204 176.117 -0.115 0.000 1.046 67 I CA -0.033 61.201 61.300 -0.110 0.000 1.324 67 I CB 0.022 37.958 38.000 -0.108 0.000 1.409 67 I HN -0.308 8.250 8.210 -0.071 -0.390 0.494 68 Q N 7.608 127.331 119.800 -0.128 0.000 2.342 68 Q HA 0.373 nan 4.340 nan 0.000 0.267 68 Q C -1.565 174.352 176.000 -0.138 0.000 1.038 68 Q CA -2.062 53.675 55.803 -0.110 0.000 0.832 68 Q CB 3.907 32.602 28.738 -0.072 0.000 1.323 68 Q HN 0.721 8.907 8.270 -0.140 0.000 0.448 69 L N 2.531 123.677 121.223 -0.129 0.000 2.326 69 L HA 0.288 nan 4.340 nan 0.000 0.278 69 L C 0.070 176.913 176.870 -0.046 0.000 1.092 69 L CA 0.216 54.974 54.840 -0.138 0.000 0.810 69 L CB 0.718 42.704 42.059 -0.122 0.000 1.153 69 L HN 0.616 8.786 8.230 -0.100 0.000 0.439 70 I N 1.993 122.559 120.570 -0.006 0.000 3.790 70 I HA 0.003 nan 4.170 nan 0.000 0.305 70 I C -0.187 175.956 176.117 0.044 0.000 1.253 70 I CA 0.883 62.208 61.300 0.040 0.000 1.355 70 I CB 1.202 39.257 38.000 0.092 0.000 1.137 70 I HN 0.754 8.952 8.210 -0.020 0.000 0.435 71 D N -1.850 118.589 120.400 0.066 0.000 2.720 71 D HA 0.051 nan 4.640 nan 0.000 0.239 71 D C -1.526 174.873 176.300 0.164 0.000 1.218 71 D CA -0.245 53.824 54.000 0.115 0.000 0.748 71 D CB 2.349 43.229 40.800 0.133 0.000 1.387 71 D HN -0.577 7.824 8.370 0.052 0.000 0.438 72 D N 1.908 122.420 120.400 0.187 0.000 2.292 72 D HA -0.321 nan 4.640 nan 0.000 0.205 72 D C 0.918 177.226 176.300 0.014 0.000 0.994 72 D CA 3.104 57.155 54.000 0.086 0.000 0.897 72 D CB -0.031 40.784 40.800 0.025 0.000 0.907 72 D HN 0.484 8.964 8.370 0.184 0.000 0.467 73 Y N -5.649 114.776 120.300 0.208 0.000 2.557 73 Y HA 0.176 nan 4.550 nan 0.000 0.247 73 Y C -1.560 174.533 175.900 0.321 0.000 1.164 73 Y CA -1.281 56.954 58.100 0.226 0.000 1.218 73 Y CB -0.215 38.303 38.460 0.096 0.000 1.210 73 Y HN -0.611 8.254 8.280 0.520 -0.273 0.529 74 V N -1.560 118.627 119.914 0.454 0.000 2.817 74 V HA 0.652 nan 4.120 nan 0.000 0.303 74 V C -2.813 173.361 176.094 0.133 0.000 1.151 74 V CA -1.375 61.151 62.300 0.376 0.000 0.929 74 V CB 3.774 35.743 31.823 0.244 0.000 1.030 74 V HN 0.114 8.399 8.190 0.351 0.115 0.427 75 A N 6.740 129.580 122.820 0.034 0.000 2.485 75 A HA 1.159 nan 4.320 nan 0.000 0.292 75 A C -3.001 174.574 177.584 -0.015 0.000 1.147 75 A CA -2.113 49.816 52.037 -0.180 0.000 0.750 75 A CB 4.224 22.831 19.000 -0.655 0.000 1.331 75 A HN 0.833 9.127 8.150 0.240 0.000 0.419 76 A N -2.569 120.186 122.820 -0.108 0.000 2.587 76 A HA 0.965 nan 4.320 nan 0.000 0.293 76 A C -2.974 174.463 177.584 -0.244 0.000 1.087 76 A CA -1.117 50.770 52.037 -0.251 0.000 0.692 76 A CB 3.790 22.476 19.000 -0.522 0.000 1.291 76 A HN 0.690 8.757 8.150 -0.140 0.000 0.407 77 V N -0.151 119.596 119.914 -0.278 0.000 2.876 77 V HA 0.788 nan 4.120 nan 0.000 0.312 77 V C -2.485 173.473 176.094 -0.226 0.000 1.085 77 V CA -1.797 60.383 62.300 -0.201 0.000 0.945 77 V CB 4.052 35.784 31.823 -0.151 0.000 1.017 77 V HN 0.136 8.116 8.190 -0.350 0.000 0.428 78 T N 7.751 122.208 114.554 -0.163 0.000 2.916 78 T HA 0.739 nan 4.350 nan 0.000 0.292 78 T C -2.012 172.633 174.700 -0.093 0.000 1.064 78 T CA -1.705 60.311 62.100 -0.141 0.000 1.011 78 T CB 1.764 70.558 68.868 -0.123 0.000 1.152 78 T HN 0.135 8.296 8.240 -0.132 0.000 0.510 79 S N 3.215 118.872 115.700 -0.073 0.000 2.566 79 S HA 0.433 nan 4.470 nan 0.000 0.273 79 S C -1.756 172.828 174.600 -0.027 0.000 1.157 79 S CA -0.005 58.166 58.200 -0.048 0.000 0.938 79 S CB 2.328 65.498 63.200 -0.050 0.000 1.087 79 S HN 0.955 9.219 8.310 -0.076 0.000 0.474 80 G N 3.576 112.367 108.800 -0.015 0.000 2.247 80 G HA2 -0.069 nan 3.960 nan 0.000 0.229 80 G HA3 -0.069 nan 3.960 nan 0.000 0.229 80 G C -1.937 172.966 174.900 0.005 0.000 1.345 80 G CA -0.362 44.739 45.100 0.001 0.000 1.100 80 G HN -0.059 8.220 8.290 -0.018 0.000 0.473 81 L N 3.191 124.423 121.223 0.017 0.000 2.530 81 L HA 0.063 nan 4.340 nan 0.000 0.273 81 L C 1.352 178.232 176.870 0.016 0.000 1.141 81 L CA 0.173 55.023 54.840 0.018 0.000 0.905 81 L CB -1.629 40.446 42.059 0.026 0.000 1.202 81 L HN 0.206 8.451 8.230 0.025 0.000 0.473 82 V N 9.090 129.008 119.914 0.008 0.000 2.278 82 V HA -0.479 nan 4.120 nan 0.000 0.251 82 V C 1.262 177.364 176.094 0.014 0.000 1.062 82 V CA 3.924 66.227 62.300 0.004 0.000 1.038 82 V CB -0.130 31.693 31.823 0.000 0.000 0.646 82 V HN 0.575 8.768 8.190 0.005 0.000 0.447 83 A N -1.921 120.911 122.820 0.020 0.000 1.851 83 A HA -0.332 nan 4.320 nan 0.000 0.216 83 A C 1.756 179.371 177.584 0.051 0.000 1.195 83 A CA 3.400 55.454 52.037 0.029 0.000 0.622 83 A CB -0.913 18.102 19.000 0.025 0.000 0.831 83 A HN 0.288 8.447 8.150 0.016 0.000 0.444 84 D N -0.350 120.091 120.400 0.069 0.000 2.133 84 D HA -0.400 nan 4.640 nan 0.000 0.195 84 D C 2.067 178.426 176.300 0.099 0.000 0.997 84 D CA 3.075 57.162 54.000 0.146 0.000 0.840 84 D CB -0.708 40.198 40.800 0.177 0.000 0.947 84 D HN -0.233 8.168 8.370 0.052 0.000 0.452 85 A N -0.293 122.553 122.820 0.043 0.000 1.851 85 A HA -0.348 nan 4.320 nan 0.000 0.216 85 A C 1.791 179.375 177.584 -0.000 0.000 1.195 85 A CA 3.170 55.207 52.037 0.000 0.000 0.622 85 A CB -0.671 18.320 19.000 -0.016 0.000 0.831 85 A HN -0.024 8.151 8.150 0.040 -0.001 0.444 86 R N -1.579 118.928 120.500 0.012 0.000 2.097 86 R HA -0.375 nan 4.340 nan 0.000 0.236 86 R C 1.882 178.203 176.300 0.034 0.000 1.135 86 R CA 3.437 59.547 56.100 0.018 0.000 0.934 86 R CB 0.065 30.377 30.300 0.020 0.000 0.846 86 R HN -0.472 7.807 8.270 0.015 0.000 0.431 87 V N -0.020 119.924 119.914 0.049 0.000 2.332 87 V HA -0.327 nan 4.120 nan 0.000 0.248 87 V C 1.800 177.921 176.094 0.044 0.000 1.055 87 V CA 3.588 65.929 62.300 0.068 0.000 1.038 87 V CB -0.726 31.159 31.823 0.103 0.000 0.651 87 V HN -0.502 7.719 8.190 0.052 0.000 0.450 88 L N -1.024 120.178 121.223 -0.034 0.000 2.046 88 L HA -0.307 nan 4.340 nan 0.000 0.208 88 L C 1.900 178.809 176.870 0.065 0.000 1.077 88 L CA 3.168 57.940 54.840 -0.114 0.000 0.747 88 L CB -0.577 41.346 42.059 -0.226 0.000 0.896 88 L HN -0.314 7.827 8.230 -0.022 0.076 0.432 89 V N 0.905 120.855 119.914 0.059 0.000 2.237 89 V HA -0.580 nan 4.120 nan 0.000 0.245 89 V C 2.012 178.167 176.094 0.103 0.000 1.046 89 V CA 5.075 67.430 62.300 0.090 0.000 1.007 89 V CB -1.008 30.836 31.823 0.035 0.000 0.638 89 V HN 0.626 8.645 8.190 0.023 0.186 0.445 90 D N -0.171 120.277 120.400 0.081 0.000 2.158 90 D HA -0.353 nan 4.640 nan 0.000 0.197 90 D C 2.118 178.470 176.300 0.087 0.000 0.995 90 D CA 3.356 57.398 54.000 0.070 0.000 0.846 90 D CB -0.435 40.403 40.800 0.064 0.000 0.941 90 D HN 0.009 8.420 8.370 0.068 0.000 0.456 91 F N 0.692 120.633 119.950 -0.015 0.000 2.102 91 F HA -0.442 nan 4.527 nan 0.000 0.298 91 F C 0.688 176.472 175.800 -0.027 0.000 1.105 91 F CA 3.619 61.604 58.000 -0.026 0.000 1.239 91 F CB -0.028 38.938 39.000 -0.057 0.000 0.991 91 F HN -0.163 8.281 8.300 0.245 0.003 0.474 92 A N -1.086 121.806 122.820 0.119 0.000 1.940 92 A HA -0.413 nan 4.320 nan 0.000 0.219 92 A C 2.219 179.747 177.584 -0.092 0.000 1.176 92 A CA 3.215 55.248 52.037 -0.006 0.000 0.631 92 A CB -0.973 18.118 19.000 0.151 0.000 0.814 92 A HN 0.076 8.322 8.150 0.269 0.065 0.446 93 R N -1.246 119.231 120.500 -0.038 0.000 2.070 93 R HA -0.320 nan 4.340 nan 0.000 0.232 93 R C 2.362 178.605 176.300 -0.095 0.000 1.138 93 R CA 3.505 59.579 56.100 -0.042 0.000 0.936 93 R CB 0.104 30.398 30.300 -0.009 0.000 0.839 93 R HN -0.097 8.091 8.270 0.015 0.091 0.429 94 I N -2.987 117.503 120.570 -0.134 0.000 2.286 94 I HA -0.399 nan 4.170 nan 0.000 0.248 94 I C 1.403 177.390 176.117 -0.218 0.000 1.115 94 I CA 3.766 64.976 61.300 -0.151 0.000 1.392 94 I CB -0.400 37.513 38.000 -0.145 0.000 1.065 94 I HN -0.073 8.063 8.210 -0.122 0.000 0.418 95 S N 0.717 116.198 115.700 -0.365 0.000 2.383 95 S HA -0.452 nan 4.470 nan 0.000 0.229 95 S C 2.006 176.480 174.600 -0.210 0.000 1.030 95 S CA 3.524 61.491 58.200 -0.387 0.000 1.002 95 S CB -0.245 62.595 63.200 -0.600 0.000 0.829 95 S HN 0.224 8.258 8.310 -0.455 0.004 0.467 96 A N 1.144 123.866 122.820 -0.164 0.000 1.858 96 A HA -0.286 nan 4.320 nan 0.000 0.216 96 A C 2.269 179.813 177.584 -0.067 0.000 1.190 96 A CA 3.143 55.121 52.037 -0.099 0.000 0.617 96 A CB -0.989 17.972 19.000 -0.064 0.000 0.827 96 A HN -0.154 7.793 8.150 -0.176 0.097 0.443 97 Q N -1.865 117.896 119.800 -0.064 0.000 2.077 97 Q HA -0.424 nan 4.340 nan 0.000 0.206 97 Q C 2.749 178.723 176.000 -0.043 0.000 0.989 97 Q CA 2.600 58.377 55.803 -0.043 0.000 0.853 97 Q CB -0.838 27.874 28.738 -0.044 0.000 0.907 97 Q HN -0.425 7.799 8.270 -0.077 0.000 0.418 98 Q N -0.773 118.987 119.800 -0.066 0.000 2.047 98 Q HA -0.468 nan 4.340 nan 0.000 0.211 98 Q C 2.106 178.096 176.000 -0.017 0.000 1.005 98 Q CA 3.387 59.157 55.803 -0.056 0.000 0.866 98 Q CB -0.427 28.262 28.738 -0.082 0.000 0.938 98 Q HN 0.128 8.342 8.270 -0.094 0.000 0.414 99 E N -0.810 119.393 120.200 0.005 0.000 2.118 99 E HA -0.387 nan 4.350 nan 0.000 0.195 99 E C 2.307 178.970 176.600 0.105 0.000 0.992 99 E CA 2.954 59.413 56.400 0.098 0.000 0.804 99 E CB -0.296 29.437 29.700 0.055 0.000 0.741 99 E HN -0.622 7.719 8.360 -0.032 0.000 0.458 100 K N -0.930 119.489 120.400 0.033 0.000 2.026 100 K HA -0.324 nan 4.320 nan 0.000 0.208 100 K C 2.777 179.388 176.600 0.018 0.000 1.048 100 K CA 3.210 59.511 56.287 0.023 0.000 0.929 100 K CB -0.072 32.428 32.500 -0.001 0.000 0.713 100 K HN -0.600 7.572 8.250 0.006 0.081 0.439 101 V N -1.297 118.614 119.914 -0.005 0.000 2.515 101 V HA -0.272 nan 4.120 nan 0.000 0.250 101 V C 1.764 177.828 176.094 -0.051 0.000 1.058 101 V CA 3.025 65.310 62.300 -0.025 0.000 1.064 101 V CB -0.383 31.420 31.823 -0.033 0.000 0.675 101 V HN 0.218 8.403 8.190 -0.009 0.000 0.461 102 T N -0.692 113.817 114.554 -0.074 0.000 2.901 102 T HA -0.104 nan 4.350 nan 0.000 0.252 102 T C 1.130 175.674 174.700 -0.260 0.000 1.035 102 T CA 2.109 64.089 62.100 -0.201 0.000 1.142 102 T CB 0.464 69.153 68.868 -0.299 0.000 0.869 102 T HN -0.168 8.031 8.240 -0.034 0.021 0.442 103 Y N -0.401 119.878 120.300 -0.035 0.000 2.510 103 Y HA 0.166 nan 4.550 nan 0.000 0.273 103 Y C 1.123 177.003 175.900 -0.034 0.000 1.119 103 Y CA 0.650 58.730 58.100 -0.033 0.000 1.286 103 Y CB 0.786 39.224 38.460 -0.037 0.000 1.061 103 Y HN 0.019 8.374 8.280 0.125 0.000 0.542 104 G N -2.036 106.823 108.800 0.100 0.000 2.159 104 G HA2 -0.417 nan 3.960 nan 0.000 0.256 104 G HA3 -0.417 nan 3.960 nan 0.000 0.256 104 G C -0.655 174.264 174.900 0.032 0.000 0.977 104 G CA 0.040 45.166 45.100 0.045 0.000 0.652 104 G HN -0.012 8.196 8.290 0.080 0.130 0.531 105 S N -1.707 114.022 115.700 0.048 0.000 2.602 105 S HA 0.008 nan 4.470 nan 0.000 0.301 105 S C -1.658 172.925 174.600 -0.028 0.000 1.091 105 S CA -0.001 58.193 58.200 -0.009 0.000 0.895 105 S CB 1.342 64.524 63.200 -0.031 0.000 1.090 105 S HN -0.497 7.817 8.310 0.107 0.060 0.449 106 L N 8.625 129.816 121.223 -0.054 0.000 2.395 106 L HA 0.202 nan 4.340 nan 0.000 0.268 106 L C -1.331 175.485 176.870 -0.089 0.000 1.223 106 L CA -0.598 54.200 54.840 -0.070 0.000 1.093 106 L CB -1.336 40.689 42.059 -0.057 0.000 1.349 106 L HN 0.267 8.459 8.230 -0.063 0.000 0.427 107 V N 6.009 125.859 119.914 -0.107 0.000 2.358 107 V HA -0.064 nan 4.120 nan 0.000 0.246 107 V C -1.038 175.005 176.094 -0.084 0.000 1.047 107 V CA 1.924 64.164 62.300 -0.101 0.000 1.035 107 V CB 0.537 32.286 31.823 -0.122 0.000 0.658 107 V HN -0.223 7.858 8.190 -0.126 0.033 0.452 108 N N -3.198 115.442 118.700 -0.100 0.000 2.491 108 N HA 0.212 nan 4.740 nan 0.000 0.274 108 N C 0.476 175.926 175.510 -0.100 0.000 1.023 108 N CA -1.467 51.537 53.050 -0.077 0.000 0.902 108 N CB 1.125 39.566 38.487 -0.076 0.000 1.267 108 N HN -0.663 7.639 8.380 -0.129 0.000 0.503 109 I N 6.864 127.392 120.570 -0.070 0.000 2.423 109 I HA -0.475 nan 4.170 nan 0.000 0.254 109 I C 0.202 176.140 176.117 -0.300 0.000 1.151 109 I CA 2.722 63.951 61.300 -0.118 0.000 1.421 109 I CB 0.332 38.331 38.000 -0.002 0.000 1.079 109 I HN 0.301 8.794 8.210 -0.021 -0.296 0.431 110 E N 0.097 120.099 120.200 -0.330 0.000 2.130 110 E HA -0.518 nan 4.350 nan 0.000 0.196 110 E C 1.838 178.175 176.600 -0.438 0.000 0.998 110 E CA 3.690 59.717 56.400 -0.621 0.000 0.806 110 E CB -0.517 29.035 29.700 -0.247 0.000 0.738 110 E HN 0.194 8.752 8.360 -0.145 -0.285 0.459 111 N N -0.542 117.998 118.700 -0.267 0.000 2.084 111 N HA -0.268 nan 4.740 nan 0.000 0.190 111 N C 2.135 177.506 175.510 -0.231 0.000 1.030 111 N CA 3.236 56.163 53.050 -0.205 0.000 0.849 111 N CB 0.017 38.410 38.487 -0.157 0.000 1.012 111 N HN -0.619 7.610 8.380 -0.220 0.019 0.423 112 L N -0.320 120.743 121.223 -0.267 0.000 1.990 112 L HA -0.284 nan 4.340 nan 0.000 0.213 112 L C 1.550 178.176 176.870 -0.406 0.000 1.072 112 L CA 3.149 57.812 54.840 -0.295 0.000 0.755 112 L CB -0.393 41.485 42.059 -0.301 0.000 0.889 112 L HN -0.648 7.346 8.230 -0.258 0.081 0.432 113 V N -1.280 118.292 119.914 -0.570 0.000 2.343 113 V HA -0.544 nan 4.120 nan 0.000 0.247 113 V C 1.541 177.442 176.094 -0.322 0.000 1.051 113 V CA 4.108 66.021 62.300 -0.644 0.000 1.036 113 V CB -0.754 30.665 31.823 -0.674 0.000 0.654 113 V HN -0.475 7.374 8.190 -0.568 0.000 0.451 114 K N -0.318 119.922 120.400 -0.266 0.000 2.032 114 K HA -0.450 nan 4.320 nan 0.000 0.209 114 K C 1.861 178.419 176.600 -0.070 0.000 1.048 114 K CA 4.143 60.350 56.287 -0.134 0.000 0.927 114 K CB -0.414 32.018 32.500 -0.113 0.000 0.712 114 K HN 0.069 8.053 8.250 -0.336 0.065 0.441 115 R N -1.024 119.434 120.500 -0.070 0.000 2.096 115 R HA -0.264 nan 4.340 nan 0.000 0.235 115 R C 2.287 178.663 176.300 0.126 0.000 1.127 115 R CA 3.264 59.383 56.100 0.031 0.000 0.968 115 R CB 0.076 30.389 30.300 0.023 0.000 0.861 115 R HN -0.040 8.155 8.270 -0.125 0.000 0.440 116 V N -1.039 118.918 119.914 0.071 0.000 2.548 116 V HA -0.217 nan 4.120 nan 0.000 0.249 116 V C 1.001 177.088 176.094 -0.012 0.000 1.055 116 V CA 2.543 64.911 62.300 0.114 0.000 1.065 116 V CB -0.617 31.261 31.823 0.093 0.000 0.681 116 V HN -0.373 7.783 8.190 -0.058 0.000 0.462 117 A N 0.098 122.912 122.820 -0.009 0.000 1.877 117 A HA -0.364 nan 4.320 nan 0.000 0.216 117 A C 1.684 179.276 177.584 0.013 0.000 1.186 117 A CA 3.636 55.679 52.037 0.009 0.000 0.620 117 A CB -0.860 18.151 19.000 0.018 0.000 0.822 117 A HN 0.572 8.605 8.150 -0.036 0.095 0.443 118 D N -1.440 118.975 120.400 0.025 0.000 2.149 118 D HA -0.351 nan 4.640 nan 0.000 0.198 118 D C 2.613 178.947 176.300 0.056 0.000 0.990 118 D CA 3.379 57.409 54.000 0.051 0.000 0.839 118 D CB -0.720 40.117 40.800 0.061 0.000 0.948 118 D HN -0.020 8.363 8.370 0.021 0.000 0.460 119 Q N -0.563 119.223 119.800 -0.023 0.000 2.014 119 Q HA -0.349 nan 4.340 nan 0.000 0.207 119 Q C 2.426 178.443 176.000 0.027 0.000 0.993 119 Q CA 2.999 58.737 55.803 -0.108 0.000 0.850 119 Q CB -0.180 28.222 28.738 -0.560 0.000 0.916 119 Q HN -0.736 7.517 8.270 -0.027 0.000 0.417 120 M N -1.476 118.081 119.600 -0.071 0.000 2.080 120 M HA -0.388 nan 4.480 nan 0.000 0.260 120 M C 2.640 179.049 176.300 0.182 0.000 1.068 120 M CA 3.780 59.109 55.300 0.049 0.000 1.109 120 M CB -0.217 32.371 32.600 -0.019 0.000 1.342 120 M HN -0.679 7.525 8.290 -0.144 0.000 0.405 121 Q N -1.007 118.869 119.800 0.127 0.000 2.152 121 Q HA -0.347 nan 4.340 nan 0.000 0.206 121 Q C 2.860 178.969 176.000 0.181 0.000 0.985 121 Q CA 3.131 59.010 55.803 0.126 0.000 0.863 121 Q CB -0.507 28.284 28.738 0.089 0.000 0.904 121 Q HN -0.019 8.248 8.270 0.080 0.052 0.422 122 Q N -0.427 119.532 119.800 0.265 0.000 2.030 122 Q HA -0.321 nan 4.340 nan 0.000 0.204 122 Q C 2.451 178.650 176.000 0.331 0.000 0.986 122 Q CA 3.210 59.218 55.803 0.342 0.000 0.843 122 Q CB -0.154 28.790 28.738 0.342 0.000 0.904 122 Q HN 0.122 8.436 8.270 0.246 0.103 0.420 123 Y N -3.190 117.195 120.300 0.141 0.000 2.569 123 Y HA -0.172 nan 4.550 nan 0.000 0.293 123 Y C 1.260 177.179 175.900 0.032 0.000 1.144 123 Y CA 1.531 59.681 58.100 0.083 0.000 1.321 123 Y CB -1.022 37.457 38.460 0.032 0.000 0.982 123 Y HN -0.470 8.307 8.280 0.829 0.000 0.558 124 T N -1.367 113.285 114.554 0.162 0.000 3.023 124 T HA -0.112 nan 4.350 nan 0.000 0.266 124 T C 0.417 175.077 174.700 -0.066 0.000 1.093 124 T CA 2.517 64.640 62.100 0.038 0.000 1.129 124 T CB -0.131 68.756 68.868 0.031 0.000 0.899 124 T HN -0.287 7.864 8.240 0.204 0.211 0.491 125 Q N -3.747 115.998 119.800 -0.093 0.000 2.171 125 Q HA 0.076 nan 4.340 nan 0.000 0.250 125 Q C 1.461 177.287 176.000 -0.289 0.000 0.791 125 Q CA 0.194 55.856 55.803 -0.234 0.000 0.950 125 Q CB 1.964 30.516 28.738 -0.310 0.000 1.151 125 Q HN -0.101 8.008 8.270 -0.020 0.149 0.480 126 Y N 3.586 123.824 120.300 -0.103 0.000 3.028 126 Y HA -0.302 nan 4.550 nan 0.000 0.381 126 Y C 0.750 176.571 175.900 -0.132 0.000 1.139 126 Y CA 0.326 58.348 58.100 -0.129 0.000 2.013 126 Y CB -2.474 35.878 38.460 -0.179 0.000 2.146 126 Y HN -0.200 8.079 8.280 -0.000 0.000 0.412 127 G N 2.803 111.589 108.800 -0.023 0.000 2.684 127 G HA2 -0.468 nan 3.960 nan 0.000 0.342 127 G HA3 -0.468 nan 3.960 nan 0.000 0.342 127 G C 0.553 175.438 174.900 -0.025 0.000 1.316 127 G CA -0.233 44.852 45.100 -0.024 0.000 0.994 127 G HN 0.091 8.247 8.290 -0.088 0.081 0.541 128 G N 0.379 109.165 108.800 -0.023 0.000 2.615 128 G HA2 -0.148 nan 3.960 nan 0.000 0.273 128 G HA3 -0.148 nan 3.960 nan 0.000 0.273 128 G C -1.311 173.563 174.900 -0.043 0.000 0.657 128 G CA 0.645 45.728 45.100 -0.029 0.000 2.071 128 G HN 0.005 8.287 8.290 -0.014 0.000 0.562 129 V N 1.144 121.035 119.914 -0.038 0.000 2.971 129 V HA 0.083 nan 4.120 nan 0.000 0.281 129 V C -2.373 173.736 176.094 0.025 0.000 1.470 129 V CA -0.474 61.810 62.300 -0.027 0.000 0.966 129 V CB 3.531 35.277 31.823 -0.129 0.000 1.156 129 V HN -0.239 7.893 8.190 -0.027 0.042 0.441 130 R N 5.901 126.419 120.500 0.031 0.000 2.390 130 R HA 0.497 nan 4.340 nan 0.000 0.291 130 R C -2.028 174.273 176.300 0.002 0.000 1.070 130 R CA -1.677 54.432 56.100 0.016 0.000 1.014 130 R CB 0.829 31.122 30.300 -0.012 0.000 1.007 130 R HN 0.151 8.432 8.270 0.019 0.000 0.466 131 P HA -0.051 nan 4.420 nan 0.000 0.269 131 P C -1.927 175.316 177.300 -0.095 0.000 1.215 131 P CA -0.106 63.000 63.100 0.009 0.000 0.780 131 P CB 0.594 32.327 31.700 0.055 0.000 0.898 132 Y N 0.114 120.365 120.300 -0.081 0.000 2.587 132 Y HA -0.155 nan 4.550 nan 0.000 0.344 132 Y C 0.933 176.807 175.900 -0.043 0.000 1.061 132 Y CA 1.139 59.175 58.100 -0.107 0.000 1.370 132 Y CB -0.209 38.145 38.460 -0.176 0.000 1.163 132 Y HN 0.231 8.567 8.280 0.093 0.000 0.527 133 G N 5.100 113.955 108.800 0.091 0.000 3.064 133 G HA2 0.004 nan 3.960 nan 0.000 0.286 133 G HA3 0.004 nan 3.960 nan 0.000 0.286 133 G C -2.781 172.159 174.900 0.066 0.000 0.834 133 G CA -0.136 45.006 45.100 0.070 0.000 1.856 133 G HN 0.559 9.180 8.290 0.056 -0.297 0.559 134 V N 2.649 122.603 119.914 0.067 0.000 3.177 134 V HA 0.583 nan 4.120 nan 0.000 0.287 134 V C -2.833 173.271 176.094 0.016 0.000 1.465 134 V CA -0.800 61.520 62.300 0.033 0.000 1.020 134 V CB 3.478 35.318 31.823 0.028 0.000 1.152 134 V HN -0.510 7.693 8.190 0.081 0.036 0.448 135 S N 3.254 118.948 115.700 -0.010 0.000 2.548 135 S HA 1.023 nan 4.470 nan 0.000 0.286 135 S C -2.209 172.348 174.600 -0.072 0.000 1.098 135 S CA -1.425 56.763 58.200 -0.020 0.000 0.930 135 S CB 3.548 66.743 63.200 -0.009 0.000 1.070 135 S HN 0.563 8.863 8.310 -0.018 0.000 0.480 136 L N -2.298 118.864 121.223 -0.102 0.000 2.479 136 L HA 1.027 nan 4.340 nan 0.000 0.255 136 L C -2.174 174.534 176.870 -0.270 0.000 1.026 136 L CA -0.757 53.940 54.840 -0.237 0.000 0.842 136 L CB 3.282 45.116 42.059 -0.374 0.000 1.444 136 L HN 0.742 8.944 8.230 -0.047 0.000 0.409 137 I N -6.756 113.589 120.570 -0.374 0.000 2.608 137 I HA 0.835 nan 4.170 nan 0.000 0.295 137 I C -1.953 173.925 176.117 -0.397 0.000 1.049 137 I CA -1.910 59.250 61.300 -0.234 0.000 1.063 137 I CB 3.490 41.419 38.000 -0.120 0.000 1.248 137 I HN 0.552 8.523 8.210 -0.398 0.000 0.424 138 F N 4.047 124.057 119.950 0.099 0.000 2.508 138 F HA 0.879 nan 4.527 nan 0.000 0.325 138 F C -1.621 174.279 175.800 0.167 0.000 1.090 138 F CA -2.071 55.991 58.000 0.103 0.000 0.945 138 F CB 3.696 42.744 39.000 0.080 0.000 1.156 138 F HN 0.500 8.893 8.300 0.330 0.104 0.463 139 A N 0.499 123.511 122.820 0.320 0.000 2.574 139 A HA 0.921 nan 4.320 nan 0.000 0.297 139 A C -1.634 176.150 177.584 0.334 0.000 1.062 139 A CA -0.862 51.341 52.037 0.278 0.000 0.686 139 A CB 3.390 22.502 19.000 0.187 0.000 1.285 139 A HN 0.746 9.075 8.150 0.298 0.000 0.403 140 G N -0.107 108.839 108.800 0.244 0.000 2.313 140 G HA2 0.235 nan 3.960 nan 0.000 0.296 140 G HA3 0.235 nan 3.960 nan 0.000 0.296 140 G C -3.278 171.682 174.900 0.099 0.000 1.356 140 G CA 0.826 46.053 45.100 0.212 0.000 0.833 140 G HN 0.485 8.887 8.290 0.186 0.000 0.552 141 I N 0.443 121.056 120.570 0.073 0.000 2.362 141 I HA 0.735 nan 4.170 nan 0.000 0.289 141 I C -2.245 173.923 176.117 0.085 0.000 0.994 141 I CA -3.079 58.253 61.300 0.053 0.000 1.158 141 I CB 1.587 39.587 38.000 0.000 0.000 1.315 141 I HN -0.434 7.839 8.210 0.105 0.000 0.451 142 D N 7.947 128.382 120.400 0.058 0.000 2.624 142 D HA 0.329 nan 4.640 nan 0.000 0.257 142 D C -0.395 175.905 176.300 0.001 0.000 1.167 142 D CA -1.036 52.979 54.000 0.025 0.000 1.086 142 D CB 0.891 41.706 40.800 0.025 0.000 1.210 142 D HN 0.145 8.549 8.370 0.056 0.000 0.631 143 Q N -1.207 118.581 119.800 -0.020 0.000 2.170 143 Q HA -0.174 nan 4.340 nan 0.000 0.203 143 Q C 1.531 177.524 176.000 -0.011 0.000 0.976 143 Q CA 2.315 58.102 55.803 -0.026 0.000 0.858 143 Q CB 0.108 28.822 28.738 -0.040 0.000 0.907 143 Q HN -0.108 8.144 8.270 -0.029 0.000 0.433 144 I N -3.894 116.677 120.570 0.002 0.000 2.500 144 I HA -0.132 nan 4.170 nan 0.000 0.252 144 I C 0.503 176.625 176.117 0.009 0.000 1.142 144 I CA 0.897 62.202 61.300 0.009 0.000 1.451 144 I CB 0.896 38.910 38.000 0.024 0.000 1.093 144 I HN -0.116 8.396 8.210 0.006 -0.299 0.430 145 G N -3.230 105.577 108.800 0.013 0.000 2.340 145 G HA2 -0.089 nan 3.960 nan 0.000 0.282 145 G HA3 -0.089 nan 3.960 nan 0.000 0.282 145 G C -3.390 171.512 174.900 0.003 0.000 1.312 145 G CA -0.340 44.761 45.100 0.002 0.000 0.942 145 G HN -0.580 7.870 8.290 0.020 -0.148 0.495 146 P HA 0.200 nan 4.420 nan 0.000 0.267 146 P C -1.823 175.471 177.300 -0.011 0.000 1.205 146 P CA 0.283 63.354 63.100 -0.050 0.000 0.765 146 P CB 0.151 31.771 31.700 -0.132 0.000 0.828 147 R N 1.027 121.554 120.500 0.046 0.000 2.744 147 R HA 0.680 nan 4.340 nan 0.000 0.279 147 R C -2.119 174.256 176.300 0.124 0.000 0.977 147 R CA -1.530 54.629 56.100 0.099 0.000 0.906 147 R CB 4.116 34.602 30.300 0.310 0.000 1.197 147 R HN 0.965 9.160 8.270 0.057 0.110 0.463 148 L N 2.015 123.221 121.223 -0.029 0.000 2.482 148 L HA 0.663 nan 4.340 nan 0.000 0.269 148 L C -2.431 174.373 176.870 -0.110 0.000 0.967 148 L CA -0.236 54.622 54.840 0.030 0.000 0.851 148 L CB 3.148 45.194 42.059 -0.022 0.000 1.242 148 L HN 0.078 8.296 8.230 -0.257 -0.142 0.404 149 F N 5.537 125.595 119.950 0.179 0.000 2.603 149 F HA 0.866 nan 4.527 nan 0.000 0.317 149 F C -1.968 173.956 175.800 0.207 0.000 1.066 149 F CA -1.655 56.482 58.000 0.229 0.000 0.941 149 F CB 4.378 43.505 39.000 0.211 0.000 1.291 149 F HN 0.969 9.580 8.300 0.517 0.000 0.472 150 D N -0.761 119.892 120.400 0.422 0.000 2.490 150 D HA 0.691 nan 4.640 nan 0.000 0.232 150 D C -2.384 174.074 176.300 0.263 0.000 1.053 150 D CA -2.075 52.061 54.000 0.227 0.000 0.914 150 D CB 3.674 44.502 40.800 0.048 0.000 1.431 150 D HN 0.248 8.928 8.370 0.517 0.000 0.483 151 C N -0.315 119.087 119.300 0.169 0.000 2.782 151 C HA 0.682 nan 4.460 nan 0.000 0.328 151 C C -2.043 173.002 174.990 0.091 0.000 1.145 151 C CA -1.339 57.776 59.018 0.161 0.000 1.358 151 C CB 3.087 30.961 27.740 0.223 0.000 1.841 151 C HN 0.671 8.957 8.230 0.093 0.000 0.477 152 D N 5.861 126.312 120.400 0.085 0.000 2.494 152 D HA 0.571 nan 4.640 nan 0.000 0.259 152 D C -1.132 175.203 176.300 0.058 0.000 1.109 152 D CA -2.556 51.481 54.000 0.061 0.000 1.040 152 D CB -0.724 40.113 40.800 0.062 0.000 1.175 152 D HN -0.001 8.429 8.370 0.100 0.000 0.584 153 P HA -0.160 nan 4.420 nan 0.000 0.219 153 P C -0.707 176.635 177.300 0.070 0.000 1.146 153 P CA 2.407 65.549 63.100 0.070 0.000 0.808 153 P CB -0.152 31.589 31.700 0.068 0.000 0.779 154 A N -6.101 116.754 122.820 0.057 0.000 2.167 154 A HA -0.091 nan 4.320 nan 0.000 0.214 154 A C 0.599 178.218 177.584 0.058 0.000 1.151 154 A CA 0.428 52.495 52.037 0.051 0.000 0.735 154 A CB -0.515 18.509 19.000 0.039 0.000 0.802 154 A HN -0.256 8.093 8.150 0.054 -0.166 0.467 155 G N -3.273 105.564 108.800 0.062 0.000 2.141 155 G HA2 -0.316 nan 3.960 nan 0.000 0.231 155 G HA3 -0.316 nan 3.960 nan 0.000 0.231 155 G C -0.390 174.549 174.900 0.066 0.000 0.984 155 G CA -0.104 45.033 45.100 0.061 0.000 0.660 155 G HN -0.253 7.972 8.290 0.063 0.104 0.525 156 T N 2.585 117.182 114.554 0.072 0.000 2.869 156 T HA 0.127 nan 4.350 nan 0.000 0.295 156 T C -1.448 173.319 174.700 0.112 0.000 0.987 156 T CA 1.106 63.254 62.100 0.079 0.000 1.109 156 T CB 0.929 69.840 68.868 0.072 0.000 0.932 156 T HN 0.104 8.597 8.240 0.068 -0.213 0.518 157 I N 4.132 124.777 120.570 0.125 0.000 2.619 157 I HA 0.559 nan 4.170 nan 0.000 0.292 157 I C -2.442 173.797 176.117 0.204 0.000 1.100 157 I CA -1.864 59.550 61.300 0.190 0.000 1.043 157 I CB 3.177 41.278 38.000 0.167 0.000 1.239 157 I HN 0.134 8.405 8.210 0.101 0.000 0.420 158 N N 7.337 126.198 118.700 0.269 0.000 2.329 158 N HA 0.264 nan 4.740 nan 0.000 0.282 158 N C -2.754 172.795 175.510 0.065 0.000 1.198 158 N CA -0.657 52.454 53.050 0.101 0.000 0.790 158 N CB 3.920 42.332 38.487 -0.126 0.000 1.579 158 N HN 0.039 8.747 8.380 0.359 -0.113 0.475 159 E N 0.939 120.989 120.200 -0.251 0.000 2.175 159 E HA 0.512 nan 4.350 nan 0.000 0.278 159 E C -1.321 175.035 176.600 -0.406 0.000 0.969 159 E CA -0.907 55.164 56.400 -0.549 0.000 0.796 159 E CB 1.419 30.643 29.700 -0.794 0.000 1.104 159 E HN 0.077 8.298 8.360 -0.232 0.000 0.395 160 Y N 6.115 126.237 120.300 -0.298 0.000 2.659 160 Y HA 0.198 nan 4.550 nan 0.000 0.333 160 Y C -1.134 174.645 175.900 -0.202 0.000 1.064 160 Y CA -1.259 56.721 58.100 -0.200 0.000 1.141 160 Y CB 1.940 40.302 38.460 -0.162 0.000 1.316 160 Y HN 0.243 8.493 8.280 -0.051 0.000 0.509 161 K N -1.568 118.835 120.400 0.005 0.000 2.276 161 K HA 0.005 nan 4.320 nan 0.000 0.198 161 K C -1.408 175.043 176.600 -0.248 0.000 1.052 161 K CA 0.039 56.271 56.287 -0.092 0.000 0.984 161 K CB 1.290 33.744 32.500 -0.077 0.000 0.836 161 K HN 0.256 8.539 8.250 0.055 0.000 0.490 162 A N -5.795 116.877 122.820 -0.246 0.000 2.590 162 A HA 0.471 nan 4.320 nan 0.000 0.294 162 A C -1.853 175.580 177.584 -0.252 0.000 1.046 162 A CA -0.184 51.656 52.037 -0.328 0.000 0.684 162 A CB 2.116 20.710 19.000 -0.677 0.000 1.279 162 A HN -0.746 7.341 8.150 -0.073 0.020 0.415 163 T N -0.478 113.892 114.554 -0.308 0.000 2.676 163 T HA 0.232 nan 4.350 nan 0.000 0.308 163 T C -2.581 171.939 174.700 -0.301 0.000 1.740 163 T CA 0.249 62.102 62.100 -0.412 0.000 0.982 163 T CB 2.073 70.325 68.868 -1.027 0.000 1.724 163 T HN 0.740 8.827 8.240 -0.256 0.000 0.497 164 A N 0.503 123.162 122.820 -0.268 0.000 2.524 164 A HA 1.048 nan 4.320 nan 0.000 0.289 164 A C -2.783 174.700 177.584 -0.167 0.000 1.248 164 A CA -1.275 50.652 52.037 -0.183 0.000 0.712 164 A CB 2.968 21.891 19.000 -0.128 0.000 1.312 164 A HN 0.093 8.062 8.150 -0.302 0.000 0.441 165 I N -2.327 118.171 120.570 -0.119 0.000 3.021 165 I HA 0.230 nan 4.170 nan 0.000 0.305 165 I C -1.808 174.268 176.117 -0.068 0.000 1.434 165 I CA -1.187 60.057 61.300 -0.093 0.000 0.969 165 I CB 4.122 42.060 38.000 -0.104 0.000 1.328 165 I HN 0.831 8.887 8.210 -0.109 0.089 0.486 166 G N 2.411 111.183 108.800 -0.048 0.000 2.512 166 G HA2 -0.379 nan 3.960 nan 0.000 0.210 166 G HA3 -0.379 nan 3.960 nan 0.000 0.210 166 G C 0.107 174.993 174.900 -0.023 0.000 1.295 166 G CA 0.126 45.204 45.100 -0.036 0.000 0.934 166 G HN -0.342 7.924 8.290 -0.041 0.000 0.554 167 S N 3.182 118.871 115.700 -0.019 0.000 2.378 167 S HA -0.215 nan 4.470 nan 0.000 0.221 167 S C 2.407 177.003 174.600 -0.008 0.000 1.037 167 S CA 2.838 61.032 58.200 -0.010 0.000 1.069 167 S CB -0.083 63.111 63.200 -0.010 0.000 1.006 167 S HN 0.017 8.207 8.310 -0.023 0.107 0.423 168 G N -0.533 108.260 108.800 -0.012 0.000 3.452 168 G HA2 0.049 nan 3.960 nan 0.000 0.258 168 G HA3 0.049 nan 3.960 nan 0.000 0.258 168 G C -0.430 174.464 174.900 -0.009 0.000 1.305 168 G CA -0.732 44.365 45.100 -0.005 0.000 1.514 168 G HN 0.381 8.660 8.290 -0.018 0.000 0.593 169 K N 1.905 122.296 120.400 -0.014 0.000 1.978 169 K HA -0.350 nan 4.320 nan 0.000 0.214 169 K C 0.828 177.426 176.600 -0.003 0.000 1.049 169 K CA 3.761 60.035 56.287 -0.021 0.000 0.939 169 K CB -0.119 32.367 32.500 -0.023 0.000 0.721 169 K HN -0.511 7.639 8.250 -0.012 0.093 0.441 170 D N -1.135 119.272 120.400 0.011 0.000 2.133 170 D HA -0.361 nan 4.640 nan 0.000 0.192 170 D C 1.868 178.190 176.300 0.037 0.000 1.001 170 D CA 3.590 57.604 54.000 0.024 0.000 0.844 170 D CB -0.859 39.957 40.800 0.026 0.000 0.944 170 D HN 0.363 8.739 8.370 0.009 0.000 0.447 171 A N -0.529 122.314 122.820 0.038 0.000 1.835 171 A HA -0.190 nan 4.320 nan 0.000 0.215 171 A C 2.121 179.759 177.584 0.091 0.000 1.199 171 A CA 2.962 55.035 52.037 0.060 0.000 0.615 171 A CB -0.849 18.183 19.000 0.053 0.000 0.838 171 A HN -0.096 8.058 8.150 0.028 0.012 0.444 172 V N -0.802 119.148 119.914 0.060 0.000 2.407 172 V HA -0.356 nan 4.120 nan 0.000 0.248 172 V C 1.516 177.647 176.094 0.062 0.000 1.055 172 V CA 3.546 65.876 62.300 0.050 0.000 1.049 172 V CB -0.481 31.320 31.823 -0.036 0.000 0.662 172 V HN -0.521 7.688 8.190 0.031 0.000 0.455 173 V N -0.254 119.680 119.914 0.033 0.000 2.332 173 V HA -0.531 nan 4.120 nan 0.000 0.248 173 V C 1.402 177.546 176.094 0.083 0.000 1.055 173 V CA 4.533 66.850 62.300 0.029 0.000 1.038 173 V CB -0.838 30.992 31.823 0.011 0.000 0.651 173 V HN 0.713 8.914 8.190 0.019 0.000 0.450 174 S N 1.021 116.780 115.700 0.098 0.000 2.343 174 S HA -0.347 nan 4.470 nan 0.000 0.219 174 S C 1.634 176.334 174.600 0.168 0.000 1.033 174 S CA 4.136 62.399 58.200 0.104 0.000 1.014 174 S CB -0.353 62.893 63.200 0.076 0.000 0.915 174 S HN -0.430 7.845 8.310 0.084 0.085 0.435 175 F N 2.625 122.589 119.950 0.023 0.000 2.045 175 F HA -0.435 nan 4.527 nan 0.000 0.297 175 F C 1.280 177.111 175.800 0.053 0.000 1.114 175 F CA 3.033 61.052 58.000 0.032 0.000 1.207 175 F CB -0.088 38.927 39.000 0.026 0.000 0.964 175 F HN -0.425 8.045 8.300 0.283 0.000 0.486 176 L N -2.254 119.239 121.223 0.450 0.000 1.989 176 L HA -0.462 nan 4.340 nan 0.000 0.211 176 L C 2.391 179.419 176.870 0.264 0.000 1.071 176 L CA 2.805 57.838 54.840 0.322 0.000 0.749 176 L CB -1.672 40.453 42.059 0.110 0.000 0.890 176 L HN -0.178 8.249 8.230 0.328 0.000 0.431 177 E N -0.867 119.436 120.200 0.171 0.000 2.233 177 E HA -0.351 nan 4.350 nan 0.000 0.199 177 E C 1.909 178.585 176.600 0.127 0.000 1.004 177 E CA 2.764 59.240 56.400 0.128 0.000 0.819 177 E CB -0.186 29.568 29.700 0.090 0.000 0.738 177 E HN -0.119 8.169 8.360 0.153 0.163 0.478 178 R N -1.960 118.616 120.500 0.126 0.000 2.072 178 R HA 0.018 nan 4.340 nan 0.000 0.214 178 R C 2.036 178.391 176.300 0.091 0.000 1.168 178 R CA 1.645 57.786 56.100 0.068 0.000 1.020 178 R CB 1.271 31.562 30.300 -0.014 0.000 0.914 178 R HN -0.210 7.994 8.270 0.156 0.160 0.449 179 E N -1.680 118.605 120.200 0.142 0.000 2.419 179 E HA -0.028 nan 4.350 nan 0.000 0.190 179 E C -0.949 175.802 176.600 0.252 0.000 1.040 179 E CA -0.372 56.132 56.400 0.174 0.000 0.900 179 E CB 0.442 30.241 29.700 0.165 0.000 1.054 179 E HN 0.022 8.385 8.360 0.183 0.107 0.462 180 Y N 2.410 122.795 120.300 0.143 0.000 2.465 180 Y HA -0.199 nan 4.550 nan 0.000 0.331 180 Y C -1.306 174.643 175.900 0.083 0.000 1.102 180 Y CA 0.829 58.996 58.100 0.112 0.000 1.358 180 Y CB 0.324 38.840 38.460 0.093 0.000 1.213 180 Y HN -0.351 8.068 8.280 0.336 0.063 0.525 181 K N 9.180 129.200 120.400 -0.634 0.000 2.293 181 K HA 0.151 nan 4.320 nan 0.000 0.267 181 K C 0.369 176.479 176.600 -0.815 0.000 1.010 181 K CA -2.103 53.874 56.287 -0.517 0.000 0.875 181 K CB 1.173 33.536 32.500 -0.228 0.000 1.106 181 K HN 0.193 8.138 8.250 -0.508 0.000 0.450 182 E N 7.159 127.028 120.200 -0.552 0.000 2.059 182 E HA -0.451 nan 4.350 nan 0.000 0.237 182 E C 0.728 177.250 176.600 -0.130 0.000 1.023 182 E CA 2.979 59.206 56.400 -0.289 0.000 0.918 182 E CB 0.177 29.827 29.700 -0.083 0.000 0.824 182 E HN 0.649 8.784 8.360 -0.374 0.000 0.534 183 N N -0.671 117.998 118.700 -0.052 0.000 2.575 183 N HA -0.026 nan 4.740 nan 0.000 0.275 183 N C -1.312 174.221 175.510 0.038 0.000 1.202 183 N CA -0.576 52.492 53.050 0.029 0.000 0.945 183 N CB -0.170 38.338 38.487 0.036 0.000 1.247 183 N HN 0.186 8.529 8.380 -0.062 0.000 0.510 184 L N 3.009 124.234 121.223 0.003 0.000 2.559 184 L HA 0.049 nan 4.340 nan 0.000 0.274 184 L C -1.870 175.016 176.870 0.027 0.000 1.205 184 L CA -1.363 53.474 54.840 -0.005 0.000 0.907 184 L CB 0.245 42.278 42.059 -0.043 0.000 1.153 184 L HN -0.667 7.445 8.230 -0.051 0.087 0.490 185 P HA 0.040 nan 4.420 nan 0.000 0.271 185 P C 0.380 177.527 177.300 -0.256 0.000 1.218 185 P CA -0.253 62.811 63.100 -0.060 0.000 0.780 185 P CB 0.739 32.422 31.700 -0.028 0.000 0.901 186 E N 5.828 125.720 120.200 -0.514 0.000 2.103 186 E HA -0.528 nan 4.350 nan 0.000 0.229 186 E C 1.932 178.305 176.600 -0.378 0.000 1.061 186 E CA 4.763 60.657 56.400 -0.844 0.000 0.916 186 E CB 0.026 29.378 29.700 -0.580 0.000 0.806 186 E HN 0.350 8.497 8.360 -0.356 0.000 0.489 187 K N -2.206 118.126 120.400 -0.113 0.000 2.077 187 K HA -0.376 nan 4.320 nan 0.000 0.213 187 K C 2.525 179.181 176.600 0.092 0.000 1.051 187 K CA 3.378 59.727 56.287 0.104 0.000 0.929 187 K CB -0.451 32.124 32.500 0.125 0.000 0.715 187 K HN 0.096 8.286 8.250 -0.100 0.000 0.451 188 E N -1.797 118.402 120.200 -0.002 0.000 2.158 188 E HA -0.234 nan 4.350 nan 0.000 0.191 188 E C 2.135 178.721 176.600 -0.024 0.000 0.982 188 E CA 2.479 58.885 56.400 0.010 0.000 0.823 188 E CB -0.146 29.552 29.700 -0.003 0.000 0.766 188 E HN -0.513 7.813 8.360 -0.044 0.007 0.468 189 A N 0.626 123.384 122.820 -0.104 0.000 1.865 189 A HA -0.207 nan 4.320 nan 0.000 0.217 189 A C 2.003 179.529 177.584 -0.096 0.000 1.191 189 A CA 3.380 55.362 52.037 -0.091 0.000 0.623 189 A CB -0.764 18.118 19.000 -0.196 0.000 0.826 189 A HN 0.109 8.081 8.150 -0.165 0.079 0.444 190 V N -2.821 116.977 119.914 -0.192 0.000 2.392 190 V HA -0.471 nan 4.120 nan 0.000 0.249 190 V C 1.370 177.375 176.094 -0.149 0.000 1.059 190 V CA 4.115 66.258 62.300 -0.261 0.000 1.051 190 V CB -0.688 30.810 31.823 -0.542 0.000 0.658 190 V HN 0.422 8.462 8.190 -0.251 0.000 0.455 191 T N 3.962 118.511 114.554 -0.008 0.000 2.643 191 T HA -0.318 nan 4.350 nan 0.000 0.264 191 T C 1.600 176.304 174.700 0.006 0.000 1.045 191 T CA 4.971 67.118 62.100 0.077 0.000 1.155 191 T CB -0.662 68.284 68.868 0.130 0.000 0.863 191 T HN -0.625 7.524 8.240 0.011 0.098 0.420 192 L N 0.984 122.208 121.223 0.002 0.000 2.043 192 L HA -0.399 nan 4.340 nan 0.000 0.212 192 L C 1.586 178.361 176.870 -0.158 0.000 1.075 192 L CA 3.050 57.881 54.840 -0.015 0.000 0.752 192 L CB -0.699 41.388 42.059 0.047 0.000 0.891 192 L HN 0.369 8.501 8.230 0.013 0.106 0.432 193 G N -1.304 107.422 108.800 -0.124 0.000 2.453 193 G HA2 -0.421 nan 3.960 nan 0.000 0.215 193 G HA3 -0.421 nan 3.960 nan 0.000 0.215 193 G C 0.707 175.480 174.900 -0.211 0.000 1.201 193 G CA 2.061 47.057 45.100 -0.173 0.000 0.784 193 G HN 0.072 8.315 8.290 -0.075 0.002 0.545 194 I N 2.068 122.546 120.570 -0.153 0.000 2.335 194 I HA -0.485 nan 4.170 nan 0.000 0.251 194 I C 1.230 177.277 176.117 -0.116 0.000 1.129 194 I CA 2.879 64.109 61.300 -0.117 0.000 1.402 194 I CB -0.113 37.850 38.000 -0.061 0.000 1.069 194 I HN 0.198 8.326 8.210 -0.136 0.000 0.424 195 K N 0.187 120.507 120.400 -0.134 0.000 2.001 195 K HA -0.381 nan 4.320 nan 0.000 0.208 195 K C 1.748 178.165 176.600 -0.305 0.000 1.048 195 K CA 3.794 60.020 56.287 -0.103 0.000 0.932 195 K CB -0.099 32.401 32.500 -0.001 0.000 0.715 195 K HN 0.189 8.354 8.250 -0.120 0.013 0.437 196 A N -0.870 121.462 122.820 -0.813 0.000 1.908 196 A HA -0.253 nan 4.320 nan 0.000 0.218 196 A C 2.245 179.591 177.584 -0.398 0.000 1.181 196 A CA 3.017 54.329 52.037 -1.208 0.000 0.627 196 A CB -0.795 17.508 19.000 -1.162 0.000 0.818 196 A HN 0.088 7.634 8.150 -0.730 0.166 0.445 197 L N -1.894 119.170 121.223 -0.264 0.000 2.017 197 L HA -0.341 nan 4.340 nan 0.000 0.208 197 L C 1.371 178.197 176.870 -0.074 0.000 1.073 197 L CA 2.887 57.646 54.840 -0.136 0.000 0.745 197 L CB -0.340 41.648 42.059 -0.118 0.000 0.894 197 L HN 0.329 8.272 8.230 -0.295 0.110 0.432 198 K N -1.409 118.953 120.400 -0.064 0.000 1.971 198 K HA -0.533 nan 4.320 nan 0.000 0.221 198 K C 2.164 178.781 176.600 0.029 0.000 1.050 198 K CA 3.768 60.051 56.287 -0.007 0.000 0.967 198 K CB -0.141 32.366 32.500 0.012 0.000 0.733 198 K HN 0.176 8.187 8.250 -0.098 0.181 0.445 199 S N -1.500 114.249 115.700 0.082 0.000 2.422 199 S HA -0.475 nan 4.470 nan 0.000 0.248 199 S C 1.664 176.320 174.600 0.094 0.000 1.069 199 S CA 3.300 61.585 58.200 0.142 0.000 1.214 199 S CB -0.780 62.617 63.200 0.328 0.000 1.122 199 S HN -0.109 8.251 8.310 0.082 0.000 0.432 200 S N 2.282 118.032 115.700 0.084 0.000 2.531 200 S HA -0.221 nan 4.470 nan 0.000 0.235 200 S C 2.113 176.731 174.600 0.030 0.000 1.061 200 S CA 2.268 60.500 58.200 0.053 0.000 1.250 200 S CB 0.204 63.419 63.200 0.025 0.000 1.183 200 S HN -0.682 7.680 8.310 0.087 0.000 0.413 201 L N -0.869 120.361 121.223 0.012 0.000 2.362 201 L HA -0.061 nan 4.340 nan 0.000 0.219 201 L C 2.085 178.962 176.870 0.012 0.000 1.134 201 L CA 1.325 56.169 54.840 0.006 0.000 0.807 201 L CB -0.201 41.854 42.059 -0.006 0.000 0.927 201 L HN -0.603 7.628 8.230 0.002 0.000 0.447 202 E N -0.944 119.267 120.200 0.019 0.000 2.651 202 E HA -0.101 nan 4.350 nan 0.000 0.236 202 E C 0.987 177.601 176.600 0.024 0.000 1.422 202 E CA -0.359 56.054 56.400 0.021 0.000 1.534 202 E CB -2.362 27.354 29.700 0.026 0.000 1.381 202 E HN 0.046 8.289 8.360 0.023 0.130 0.435 203 E N 0.439 120.651 120.200 0.020 0.000 2.158 203 E HA -0.096 nan 4.350 nan 0.000 0.191 203 E C 0.873 177.482 176.600 0.014 0.000 0.982 203 E CA 1.256 57.667 56.400 0.018 0.000 0.823 203 E CB 0.116 29.825 29.700 0.016 0.000 0.766 203 E HN 0.050 8.304 8.360 0.017 0.117 0.468 204 G N -0.657 108.150 108.800 0.012 0.000 3.424 204 G HA2 0.020 nan 3.960 nan 0.000 0.263 204 G HA3 0.020 nan 3.960 nan 0.000 0.263 204 G C -0.799 174.107 174.900 0.010 0.000 1.310 204 G CA -0.906 44.199 45.100 0.010 0.000 1.089 204 G HN -0.510 7.773 8.290 0.012 0.014 0.534 205 E N -0.415 119.794 120.200 0.014 0.000 4.100 205 E HA -0.641 nan 4.350 nan 0.000 0.204 205 E C -0.929 175.679 176.600 0.014 0.000 1.271 205 E CA 2.341 58.750 56.400 0.015 0.000 2.192 205 E CB -1.224 28.483 29.700 0.013 0.000 1.879 205 E HN -0.388 7.875 8.360 0.015 0.106 0.291 206 E N 0.714 120.921 120.200 0.011 0.000 2.415 206 E HA -0.166 nan 4.350 nan 0.000 0.260 206 E C 0.077 176.682 176.600 0.009 0.000 1.016 206 E CA 0.054 56.460 56.400 0.011 0.000 0.924 206 E CB 0.349 30.054 29.700 0.009 0.000 0.961 206 E HN -0.183 8.144 8.360 0.010 0.038 0.459 207 L N 6.957 128.186 121.223 0.010 0.000 2.395 207 L HA -0.161 nan 4.340 nan 0.000 0.218 207 L C -0.838 176.034 176.870 0.003 0.000 1.130 207 L CA 0.936 55.779 54.840 0.005 0.000 0.826 207 L CB -0.189 41.874 42.059 0.007 0.000 0.941 207 L HN 0.242 8.480 8.230 0.013 0.000 0.451 208 K N -3.604 116.800 120.400 0.007 0.000 1.909 208 K HA -0.357 nan 4.320 nan 0.000 0.242 208 K C -1.643 174.962 176.600 0.010 0.000 1.617 208 K CA 1.037 57.328 56.287 0.007 0.000 0.522 208 K CB -0.725 31.776 32.500 0.002 0.000 0.770 208 K HN -0.644 7.564 8.250 0.010 0.047 0.792 209 A N 0.617 123.441 122.820 0.007 0.000 2.277 209 A HA 0.471 nan 4.320 nan 0.000 0.318 209 A C -2.721 174.863 177.584 -0.001 0.000 1.339 209 A CA -2.498 49.546 52.037 0.011 0.000 0.875 209 A CB 0.611 19.619 19.000 0.014 0.000 1.158 209 A HN 0.137 8.289 8.150 0.003 0.000 0.514 210 P HA 0.222 nan 4.420 nan 0.000 0.277 210 P C -1.782 175.497 177.300 -0.035 0.000 1.240 210 P CA -0.808 62.273 63.100 -0.031 0.000 0.798 210 P CB 0.832 32.505 31.700 -0.046 0.000 0.979 211 E N 1.694 121.862 120.200 -0.054 0.000 2.133 211 E HA 0.353 nan 4.350 nan 0.000 0.274 211 E C -1.721 174.821 176.600 -0.098 0.000 0.930 211 E CA -1.320 55.048 56.400 -0.053 0.000 0.770 211 E CB 2.654 32.326 29.700 -0.048 0.000 1.104 211 E HN 0.664 8.880 8.360 -0.060 0.108 0.403 212 I N 4.398 124.894 120.570 -0.123 0.000 2.686 212 I HA 0.841 nan 4.170 nan 0.000 0.295 212 I C -2.839 173.151 176.117 -0.212 0.000 1.114 212 I CA -2.303 58.848 61.300 -0.248 0.000 1.038 212 I CB 3.767 41.479 38.000 -0.480 0.000 1.238 212 I HN 0.366 8.535 8.210 -0.070 0.000 0.420 213 A N 5.853 128.571 122.820 -0.170 0.000 2.572 213 A HA 0.933 nan 4.320 nan 0.000 0.295 213 A C -2.918 174.743 177.584 0.128 0.000 1.072 213 A CA -0.750 51.318 52.037 0.051 0.000 0.691 213 A CB 3.666 22.726 19.000 0.100 0.000 1.291 213 A HN 0.789 8.833 8.150 -0.176 0.000 0.404 214 S N -0.966 114.910 115.700 0.293 0.000 2.550 214 S HA 0.998 nan 4.470 nan 0.000 0.270 214 S C -2.070 172.551 174.600 0.035 0.000 1.145 214 S CA -0.690 57.645 58.200 0.225 0.000 0.852 214 S CB 3.496 66.871 63.200 0.290 0.000 1.119 214 S HN 1.018 9.443 8.310 0.376 0.111 0.465 215 I N -0.513 119.896 120.570 -0.267 0.000 2.865 215 I HA 0.481 nan 4.170 nan 0.000 0.302 215 I C -3.058 172.920 176.117 -0.233 0.000 1.140 215 I CA -1.806 59.231 61.300 -0.439 0.000 1.021 215 I CB 3.640 40.995 38.000 -1.075 0.000 1.233 215 I HN 0.434 8.516 8.210 -0.213 0.000 0.427 216 T N 5.946 120.417 114.554 -0.138 0.000 2.900 216 T HA 0.493 nan 4.350 nan 0.000 0.295 216 T C -1.559 173.105 174.700 -0.059 0.000 1.044 216 T CA -2.077 59.980 62.100 -0.071 0.000 0.995 216 T CB 2.355 71.259 68.868 0.060 0.000 1.072 216 T HN 0.126 8.283 8.240 -0.139 0.000 0.473 217 V N 5.889 125.774 119.914 -0.048 0.000 2.752 217 V HA -0.186 nan 4.120 nan 0.000 0.306 217 V C 0.551 176.659 176.094 0.023 0.000 1.099 217 V CA 2.041 64.336 62.300 -0.007 0.000 1.240 217 V CB -0.000 31.817 31.823 -0.009 0.000 0.887 217 V HN 0.636 8.675 8.190 -0.068 0.111 0.499 218 G N 5.597 114.430 108.800 0.054 0.000 2.232 218 G HA2 -0.208 nan 3.960 nan 0.000 0.226 218 G HA3 -0.208 nan 3.960 nan 0.000 0.226 218 G C -1.247 173.706 174.900 0.088 0.000 0.996 218 G CA -0.229 44.909 45.100 0.063 0.000 0.626 218 G HN 0.451 8.785 8.290 0.074 0.000 0.509 219 N N -0.704 118.040 118.700 0.073 0.000 3.277 219 N HA 0.188 nan 4.740 nan 0.000 0.278 219 N C -2.302 173.102 175.510 -0.176 0.000 1.544 219 N CA -0.812 52.255 53.050 0.028 0.000 0.869 219 N CB 1.201 39.686 38.487 -0.003 0.000 1.584 219 N HN -0.173 8.168 8.380 0.040 0.063 0.564 220 K N -2.092 118.107 120.400 -0.336 0.000 2.138 220 K HA 0.080 nan 4.320 nan 0.000 0.251 220 K C 0.178 176.625 176.600 -0.256 0.000 1.015 220 K CA 0.029 55.977 56.287 -0.565 0.000 0.917 220 K CB 0.666 32.903 32.500 -0.438 0.000 1.021 220 K HN -0.009 8.129 8.250 -0.188 0.000 0.485 221 Y N 0.212 120.359 120.300 -0.255 0.000 2.757 221 Y HA -0.269 nan 4.550 nan 0.000 0.344 221 Y C -0.019 175.858 175.900 -0.039 0.000 1.263 221 Y CA 2.393 60.434 58.100 -0.097 0.000 1.493 221 Y CB 0.668 39.086 38.460 -0.070 0.000 1.342 221 Y HN -0.142 8.074 8.280 -0.108 0.000 0.627 222 R N 2.852 123.510 120.500 0.263 0.000 2.483 222 R HA 0.383 nan 4.340 nan 0.000 0.303 222 R C -1.918 174.557 176.300 0.292 0.000 0.987 222 R CA -1.210 55.012 56.100 0.203 0.000 0.881 222 R CB 2.962 33.347 30.300 0.142 0.000 1.177 222 R HN 0.609 8.957 8.270 0.310 0.108 0.451 223 I N 7.106 127.802 120.570 0.210 0.000 2.331 223 I HA 0.143 nan 4.170 nan 0.000 0.292 223 I C -0.445 175.833 176.117 0.269 0.000 0.998 223 I CA -0.948 60.480 61.300 0.214 0.000 1.267 223 I CB 0.963 39.024 38.000 0.102 0.000 1.386 223 I HN 0.306 8.602 8.210 0.143 0.000 0.476 224 Y N 7.927 128.239 120.300 0.020 0.000 2.442 224 Y HA -0.177 nan 4.550 nan 0.000 0.330 224 Y C 0.444 176.358 175.900 0.024 0.000 1.129 224 Y CA -0.613 57.498 58.100 0.019 0.000 1.365 224 Y CB -0.109 38.345 38.460 -0.010 0.000 1.233 224 Y HN 0.379 8.920 8.280 0.435 0.000 0.529 225 D N 2.745 123.219 120.400 0.124 0.000 2.339 225 D HA -0.084 nan 4.640 nan 0.000 0.245 225 D C 0.508 176.868 176.300 0.100 0.000 1.115 225 D CA -0.683 53.367 54.000 0.082 0.000 0.917 225 D CB 1.466 42.287 40.800 0.036 0.000 1.192 225 D HN 0.089 8.488 8.370 0.048 0.000 0.428 226 Q N 2.038 121.881 119.800 0.072 0.000 2.103 226 Q HA -0.496 nan 4.340 nan 0.000 0.213 226 Q C 1.903 177.950 176.000 0.078 0.000 1.008 226 Q CA 3.902 59.746 55.803 0.067 0.000 0.879 226 Q CB -0.055 28.709 28.738 0.043 0.000 0.946 226 Q HN 0.520 8.824 8.270 0.057 0.000 0.413 227 E N -2.179 118.059 120.200 0.064 0.000 2.047 227 E HA -0.294 nan 4.350 nan 0.000 0.191 227 E C 2.058 178.715 176.600 0.095 0.000 0.987 227 E CA 2.590 59.025 56.400 0.059 0.000 0.799 227 E CB -0.593 29.126 29.700 0.031 0.000 0.752 227 E HN 0.070 8.454 8.360 0.051 0.007 0.449 228 E N -0.119 120.150 120.200 0.116 0.000 2.058 228 E HA -0.341 nan 4.350 nan 0.000 0.194 228 E C 2.311 179.172 176.600 0.434 0.000 0.997 228 E CA 2.807 59.328 56.400 0.201 0.000 0.801 228 E CB 0.137 29.897 29.700 0.100 0.000 0.746 228 E HN -0.736 7.882 8.360 0.087 -0.206 0.450 229 V N -0.085 120.054 119.914 0.375 0.000 2.343 229 V HA -0.362 nan 4.120 nan 0.000 0.247 229 V C 1.307 177.592 176.094 0.318 0.000 1.051 229 V CA 3.712 66.234 62.300 0.370 0.000 1.036 229 V CB -0.329 31.603 31.823 0.182 0.000 0.654 229 V HN -0.175 8.179 8.190 0.273 0.000 0.451 230 K N -0.491 120.025 120.400 0.194 0.000 2.360 230 K HA -0.332 nan 4.320 nan 0.000 0.201 230 K C 1.637 178.297 176.600 0.101 0.000 1.046 230 K CA 2.558 58.918 56.287 0.121 0.000 0.945 230 K CB -0.344 32.200 32.500 0.073 0.000 0.750 230 K HN -0.358 7.927 8.250 0.166 0.065 0.464 231 K N -2.018 118.447 120.400 0.108 0.000 2.103 231 K HA -0.191 nan 4.320 nan 0.000 0.204 231 K C 1.438 177.942 176.600 -0.159 0.000 1.052 231 K CA 2.654 58.895 56.287 -0.076 0.000 0.945 231 K CB 0.315 32.691 32.500 -0.207 0.000 0.722 231 K HN -0.416 7.774 8.250 0.184 0.170 0.443 232 F N -2.756 117.216 119.950 0.037 0.000 2.416 232 F HA -0.124 nan 4.527 nan 0.000 0.296 232 F C 1.027 176.834 175.800 0.012 0.000 1.099 232 F CA 0.655 58.670 58.000 0.025 0.000 1.427 232 F CB 0.390 39.408 39.000 0.030 0.000 1.079 232 F HN -0.666 7.841 8.300 0.520 0.105 0.536 233 L N 0.000 121.344 121.223 0.201 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.906 54.840 0.109 0.000 0.813 233 L CB 0.000 42.112 42.059 0.089 0.000 0.961 233 L HN 0.000 8.258 8.230 0.239 0.116 0.502