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 3ap6_1_B DATA FIRST_RESID 9 DATA SEQUENCE QNIIYNPVIP FVGTIPDQLD PGTLIVIRGH VPSDADRFQV DLQNGSSVKP DATA SEQUENCE RADVAFHFNP RFKRAGCIVC NTLINEKWGR EEITYDTPFK REKSFEIVIM DATA SEQUENCE VLKDKFQVAV NGKHTLLYGH RIGPEKIDTL GIYGKVNIHS IGFSF 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.118 176.000 0.197 0.000 1.003 9 Q CA 0.000 55.878 55.803 0.124 0.000 1.022 9 Q CB 0.000 28.826 28.738 0.146 0.000 1.108 10 N N -0.794 118.017 118.700 0.185 0.000 2.735 10 N HA -0.181 4.559 4.740 0.001 0.000 0.248 10 N C -1.085 174.546 175.510 0.201 0.000 1.083 10 N CA 0.803 53.980 53.050 0.211 0.000 0.703 10 N CB -1.323 37.325 38.487 0.268 0.000 1.005 10 N HN 0.532 nan 8.380 nan 0.000 0.550 11 I N 0.968 121.562 120.570 0.040 0.000 2.588 11 I HA 0.075 4.246 4.170 0.001 0.000 0.283 11 I C 0.629 176.566 176.117 -0.300 0.000 1.119 11 I CA 0.058 61.238 61.300 -0.201 0.000 1.419 11 I CB 0.447 38.205 38.000 -0.403 0.000 1.394 11 I HN 0.081 nan 8.210 nan 0.000 0.562 12 I N 7.280 127.648 120.570 -0.337 0.000 2.362 12 I HA 0.270 4.440 4.170 0.001 0.000 0.289 12 I C -0.514 175.365 176.117 -0.397 0.000 0.994 12 I CA -0.613 60.540 61.300 -0.246 0.000 1.158 12 I CB 0.890 38.809 38.000 -0.135 0.000 1.315 12 I HN 0.366 nan 8.210 nan 0.000 0.451 13 Y N 4.777 125.062 120.300 -0.024 0.000 2.342 13 Y HA 0.310 4.861 4.550 0.000 0.000 0.334 13 Y C 0.993 176.872 175.900 -0.035 0.000 1.067 13 Y CA -0.711 57.370 58.100 -0.031 0.000 1.128 13 Y CB 0.678 39.131 38.460 -0.011 0.000 1.200 13 Y HN 0.532 nan 8.280 nan 0.000 0.464 14 N N 1.588 120.349 118.700 0.101 0.000 2.699 14 N HA -0.153 4.587 4.740 0.001 0.000 0.256 14 N C -2.685 172.836 175.510 0.019 0.000 0.993 14 N CA 0.261 53.342 53.050 0.052 0.000 0.759 14 N CB -1.059 37.477 38.487 0.081 0.000 0.906 14 N HN 0.456 nan 8.380 nan 0.000 0.541 15 P HA 0.091 nan 4.420 nan 0.000 0.269 15 P C 0.312 177.632 177.300 0.034 0.000 1.209 15 P CA -0.260 62.838 63.100 -0.004 0.000 0.776 15 P CB 0.910 32.487 31.700 -0.205 0.000 0.876 16 V N 3.952 123.925 119.914 0.099 0.000 2.637 16 V HA 0.047 4.167 4.120 0.001 0.000 0.296 16 V C 0.838 176.998 176.094 0.109 0.000 1.046 16 V CA -0.074 62.276 62.300 0.084 0.000 1.066 16 V CB 0.303 32.175 31.823 0.081 0.000 0.968 16 V HN 0.367 nan 8.190 nan 0.000 0.483 17 I N 6.785 127.398 120.570 0.071 0.000 2.336 17 I HA 0.373 4.543 4.170 0.001 0.000 0.292 17 I C -1.636 174.536 176.117 0.091 0.000 0.991 17 I CA -2.641 58.705 61.300 0.077 0.000 1.227 17 I CB 1.096 39.120 38.000 0.039 0.000 1.366 17 I HN 0.518 nan 8.210 nan 0.000 0.466 18 P HA 0.200 nan 4.420 nan 0.000 0.271 18 P C -0.986 176.360 177.300 0.077 0.000 1.220 18 P CA -0.099 63.070 63.100 0.115 0.000 0.768 18 P CB 0.665 32.517 31.700 0.253 0.000 0.848 19 F N 3.876 123.728 119.950 -0.164 0.000 2.436 19 F HA 0.462 4.989 4.527 0.000 0.000 0.340 19 F C -1.026 174.660 175.800 -0.189 0.000 1.113 19 F CA -0.697 57.226 58.000 -0.129 0.000 1.022 19 F CB 1.381 40.320 39.000 -0.102 0.000 1.128 19 F HN 0.066 nan 8.300 nan 0.000 0.466 20 V N 5.746 125.142 119.914 -0.864 0.000 2.447 20 V HA 0.702 4.822 4.120 0.001 0.000 0.292 20 V C -0.094 175.474 176.094 -0.877 0.000 1.021 20 V CA -0.513 61.385 62.300 -0.671 0.000 0.850 20 V CB 1.162 32.848 31.823 -0.228 0.000 1.005 20 V HN 1.051 nan 8.190 nan 0.000 0.426 21 G N 1.877 110.184 108.800 -0.823 0.000 2.591 21 G HA2 0.565 4.526 3.960 0.001 0.000 0.306 21 G HA3 0.565 4.526 3.960 0.001 0.000 0.306 21 G C -0.487 174.378 174.900 -0.059 0.000 1.334 21 G CA -0.528 44.326 45.100 -0.409 0.000 0.981 21 G HN 0.450 nan 8.290 nan 0.000 0.491 22 T N 2.324 116.862 114.554 -0.026 0.000 2.888 22 T HA 0.184 4.534 4.350 0.001 0.000 0.301 22 T C 0.910 175.615 174.700 0.009 0.000 1.001 22 T CA 0.366 62.466 62.100 -0.001 0.000 1.147 22 T CB 0.336 69.192 68.868 -0.020 0.000 0.931 22 T HN 0.263 nan 8.240 nan 0.000 0.541 23 I N 6.777 127.348 120.570 0.003 0.000 2.496 23 I HA 0.134 4.304 4.170 0.001 0.000 0.285 23 I C -0.979 175.025 176.117 -0.187 0.000 1.080 23 I CA -1.875 59.363 61.300 -0.104 0.000 1.404 23 I CB 1.132 39.152 38.000 0.033 0.000 1.403 23 I HN 0.501 nan 8.210 nan 0.000 0.539 24 P HA 0.078 nan 4.420 nan 0.000 0.245 24 P C -0.291 176.737 177.300 -0.453 0.000 1.212 24 P CA 0.787 63.723 63.100 -0.274 0.000 0.774 24 P CB 0.237 31.820 31.700 -0.196 0.000 0.999 25 D N -1.598 118.437 120.400 -0.610 0.000 2.671 25 D HA 0.092 4.732 4.640 0.001 0.000 0.273 25 D C -1.194 174.891 176.300 -0.360 0.000 1.264 25 D CA -0.625 52.937 54.000 -0.731 0.000 0.788 25 D CB 1.166 41.045 40.800 -1.535 0.000 1.324 25 D HN -0.218 nan 8.370 nan 0.000 0.424 26 Q N 0.650 120.320 119.800 -0.216 0.000 2.395 26 Q HA 0.223 4.563 4.340 0.001 0.000 0.271 26 Q C -0.143 175.925 176.000 0.114 0.000 1.026 26 Q CA 0.061 55.845 55.803 -0.032 0.000 0.900 26 Q CB 0.577 29.296 28.738 -0.032 0.000 1.266 26 Q HN 0.401 nan 8.270 nan 0.000 0.430 27 L N 4.674 125.994 121.223 0.161 0.000 2.480 27 L HA 0.194 4.535 4.340 0.001 0.000 0.243 27 L C -0.409 176.542 176.870 0.136 0.000 1.315 27 L CA -0.570 54.407 54.840 0.227 0.000 1.231 27 L CB -0.265 41.945 42.059 0.251 0.000 1.444 27 L HN 0.606 nan 8.230 nan 0.000 0.409 28 D N 2.235 122.715 120.400 0.133 0.000 2.360 28 D HA 0.171 4.811 4.640 0.001 0.000 0.242 28 D C -2.117 174.233 176.300 0.083 0.000 1.184 28 D CA -1.386 52.663 54.000 0.080 0.000 0.930 28 D CB 0.516 41.360 40.800 0.074 0.000 1.161 28 D HN 0.087 nan 8.370 nan 0.000 0.447 29 P HA 0.106 nan 4.420 nan 0.000 0.262 29 P C 0.803 178.138 177.300 0.059 0.000 1.182 29 P CA 0.703 63.831 63.100 0.046 0.000 0.761 29 P CB 0.511 32.227 31.700 0.027 0.000 0.795 30 G N 1.555 110.391 108.800 0.060 0.000 2.213 30 G HA2 -0.212 3.748 3.960 0.001 0.000 0.236 30 G HA3 -0.212 3.748 3.960 0.001 0.000 0.236 30 G C 0.334 175.275 174.900 0.067 0.000 0.991 30 G CA -0.060 45.075 45.100 0.058 0.000 0.629 30 G HN 0.587 nan 8.290 nan 0.000 0.517 31 T N 2.028 116.640 114.554 0.097 0.000 2.928 31 T HA 0.490 4.840 4.350 0.001 0.000 0.305 31 T C 0.486 175.214 174.700 0.047 0.000 1.035 31 T CA 0.401 62.551 62.100 0.084 0.000 1.145 31 T CB 1.043 70.019 68.868 0.181 0.000 0.963 31 T HN 0.360 nan 8.240 nan 0.000 0.545 32 L N 3.818 125.020 121.223 -0.036 0.000 2.329 32 L HA 0.603 4.943 4.340 0.001 0.000 0.279 32 L C -0.279 176.533 176.870 -0.096 0.000 1.014 32 L CA -0.890 53.926 54.840 -0.039 0.000 0.814 32 L CB 1.563 43.587 42.059 -0.057 0.000 1.257 32 L HN 0.517 nan 8.230 nan 0.000 0.424 33 I N 3.309 123.830 120.570 -0.081 0.000 2.389 33 I HA 0.385 4.555 4.170 0.001 0.000 0.288 33 I C -0.701 175.281 176.117 -0.225 0.000 0.999 33 I CA -0.748 60.413 61.300 -0.232 0.000 1.129 33 I CB 2.110 40.037 38.000 -0.121 0.000 1.288 33 I HN 0.182 nan 8.210 nan 0.000 0.444 34 V N 7.685 127.414 119.914 -0.308 0.000 2.378 34 V HA 0.485 4.606 4.120 0.001 0.000 0.288 34 V C -0.131 175.841 176.094 -0.203 0.000 1.016 34 V CA -0.380 61.803 62.300 -0.194 0.000 0.840 34 V CB 1.730 33.461 31.823 -0.153 0.000 0.994 34 V HN 0.490 nan 8.190 nan 0.000 0.431 35 I N 5.485 125.997 120.570 -0.096 0.000 2.410 35 I HA 0.549 4.719 4.170 0.001 0.000 0.286 35 I C -0.004 176.134 176.117 0.036 0.000 1.009 35 I CA -0.496 60.770 61.300 -0.057 0.000 1.111 35 I CB 1.698 39.700 38.000 0.003 0.000 1.262 35 I HN 0.448 nan 8.210 nan 0.000 0.443 36 R N 4.234 124.686 120.500 -0.080 0.000 2.445 36 R HA 0.831 5.171 4.340 0.001 0.000 0.308 36 R C -0.052 176.012 176.300 -0.394 0.000 0.961 36 R CA -0.582 55.423 56.100 -0.159 0.000 0.862 36 R CB 2.221 32.486 30.300 -0.057 0.000 1.144 36 R HN 0.853 nan 8.270 nan 0.000 0.447 37 G N 0.762 108.997 108.800 -0.941 0.000 2.634 37 G HA2 0.226 4.186 3.960 0.001 0.000 0.309 37 G HA3 0.226 4.186 3.960 0.001 0.000 0.309 37 G C -1.955 172.214 174.900 -1.218 0.000 1.299 37 G CA -0.308 44.051 45.100 -1.235 0.000 0.798 37 G HN 0.534 nan 8.290 nan 0.000 0.490 38 H N -0.948 117.638 119.070 -0.807 0.000 2.996 38 H HA 0.532 5.089 4.556 0.000 0.000 0.368 38 H C -1.521 173.794 175.328 -0.021 0.000 1.185 38 H CA -0.419 55.474 56.048 -0.257 0.000 1.160 38 H CB 2.344 32.028 29.762 -0.130 0.000 1.820 38 H HN 0.370 nan 8.280 nan 0.000 0.547 39 V N 6.586 126.233 119.914 -0.444 0.000 2.383 39 V HA 0.227 4.347 4.120 0.001 0.000 0.275 39 V C -1.961 173.820 176.094 -0.523 0.000 1.036 39 V CA -1.393 60.682 62.300 -0.374 0.000 0.889 39 V CB 0.930 32.583 31.823 -0.283 0.000 0.985 39 V HN 0.597 nan 8.190 nan 0.000 0.459 40 P HA 0.105 nan 4.420 nan 0.000 0.272 40 P C 0.943 178.165 177.300 -0.130 0.000 1.230 40 P CA -0.135 62.922 63.100 -0.072 0.000 0.788 40 P CB 0.785 32.468 31.700 -0.028 0.000 0.949 41 S N 0.326 116.002 115.700 -0.040 0.000 2.419 41 S HA -0.186 4.284 4.470 0.001 0.000 0.235 41 S C 1.019 175.579 174.600 -0.067 0.000 1.019 41 S CA 1.476 59.648 58.200 -0.046 0.000 0.982 41 S CB -1.013 62.187 63.200 0.000 0.000 0.789 41 S HN 0.620 nan 8.310 nan 0.000 0.490 42 D N 1.548 121.912 120.400 -0.061 0.000 2.388 42 D HA 0.396 5.037 4.640 0.001 0.000 0.221 42 D C 0.374 176.634 176.300 -0.066 0.000 1.133 42 D CA -0.024 53.948 54.000 -0.047 0.000 0.831 42 D CB -0.243 40.545 40.800 -0.020 0.000 0.962 42 D HN 0.488 nan 8.370 nan 0.000 0.502 43 A N 0.484 123.216 122.820 -0.146 0.000 2.440 43 A HA 0.239 4.559 4.320 0.001 0.000 0.251 43 A C 0.571 178.119 177.584 -0.061 0.000 1.089 43 A CA -0.261 51.683 52.037 -0.155 0.000 0.779 43 A CB 0.613 19.397 19.000 -0.360 0.000 1.022 43 A HN -0.033 nan 8.150 nan 0.000 0.492 44 D N 0.259 120.704 120.400 0.075 0.000 2.380 44 D HA 0.132 4.773 4.640 0.001 0.000 0.212 44 D C 0.580 177.068 176.300 0.313 0.000 1.021 44 D CA 0.899 55.003 54.000 0.173 0.000 0.884 44 D CB 0.304 41.154 40.800 0.083 0.000 1.001 44 D HN 0.790 nan 8.370 nan 0.000 0.506 45 R N -0.471 120.197 120.500 0.280 0.000 2.709 45 R HA 0.500 4.840 4.340 0.001 0.000 0.270 45 R C -1.471 174.983 176.300 0.257 0.000 1.038 45 R CA -0.961 55.260 56.100 0.202 0.000 0.872 45 R CB 0.763 31.045 30.300 -0.030 0.000 1.259 45 R HN -0.053 nan 8.270 nan 0.000 0.473 46 F N -0.818 119.130 119.950 -0.004 0.000 2.685 46 F HA 0.617 5.144 4.527 0.001 0.000 0.315 46 F C -1.695 174.022 175.800 -0.139 0.000 1.126 46 F CA -1.011 56.968 58.000 -0.035 0.000 0.950 46 F CB 1.958 40.947 39.000 -0.020 0.000 1.360 46 F HN 0.772 nan 8.300 nan 0.000 0.469 47 Q N 1.181 121.029 119.800 0.079 0.000 2.379 47 Q HA 0.728 5.068 4.340 0.001 0.000 0.278 47 Q C -2.342 173.737 176.000 0.131 0.000 1.068 47 Q CA -1.143 54.591 55.803 -0.115 0.000 0.816 47 Q CB 2.777 31.492 28.738 -0.037 0.000 1.387 47 Q HN 0.705 nan 8.270 nan 0.000 0.413 48 V N 2.315 122.237 119.914 0.014 0.000 2.378 48 V HA 0.370 4.490 4.120 0.001 0.000 0.288 48 V C -1.127 174.943 176.094 -0.040 0.000 1.016 48 V CA -0.523 61.800 62.300 0.038 0.000 0.840 48 V CB 1.480 33.303 31.823 0.000 0.000 0.994 48 V HN 0.746 nan 8.190 nan 0.000 0.431 49 D N 4.748 125.203 120.400 0.092 0.000 2.375 49 D HA 0.530 5.170 4.640 0.001 0.000 0.247 49 D C -0.492 175.882 176.300 0.123 0.000 1.061 49 D CA -0.215 53.870 54.000 0.142 0.000 0.834 49 D CB 2.518 43.524 40.800 0.344 0.000 1.247 49 D HN 0.323 nan 8.370 nan 0.000 0.489 50 L N 2.533 123.818 121.223 0.103 0.000 2.262 50 L HA 0.340 4.681 4.340 0.001 0.000 0.288 50 L C 0.288 177.265 176.870 0.179 0.000 1.035 50 L CA -0.488 54.449 54.840 0.162 0.000 0.820 50 L CB 0.747 42.920 42.059 0.189 0.000 1.204 50 L HN 0.112 nan 8.230 nan 0.000 0.424 51 Q N 1.962 121.857 119.800 0.158 0.000 2.351 51 Q HA 0.318 4.658 4.340 0.001 0.000 0.273 51 Q C -0.519 175.543 176.000 0.104 0.000 1.077 51 Q CA -0.937 54.941 55.803 0.124 0.000 0.843 51 Q CB 2.284 31.089 28.738 0.112 0.000 1.367 51 Q HN 0.332 nan 8.270 nan 0.000 0.449 52 N N 0.883 119.628 118.700 0.075 0.000 2.602 52 N HA 0.323 5.064 4.740 0.001 0.000 0.238 52 N C -0.230 175.300 175.510 0.033 0.000 1.084 52 N CA 1.144 54.226 53.050 0.053 0.000 0.952 52 N CB 0.029 38.542 38.487 0.043 0.000 1.244 52 N HN 0.809 nan 8.380 nan 0.000 0.512 53 G N 1.821 110.641 108.800 0.033 0.000 2.725 53 G HA2 -0.210 3.750 3.960 0.001 0.000 0.220 53 G HA3 -0.210 3.750 3.960 0.001 0.000 0.220 53 G C 0.084 174.999 174.900 0.025 0.000 1.357 53 G CA 0.030 45.142 45.100 0.020 0.000 0.866 53 G HN 1.016 nan 8.290 nan 0.000 0.548 54 S N -1.656 114.052 115.700 0.014 0.000 2.846 54 S HA 0.607 5.078 4.470 0.001 0.000 0.249 54 S C 0.722 175.329 174.600 0.011 0.000 1.028 54 S CA 1.097 59.309 58.200 0.018 0.000 1.043 54 S CB 0.669 63.871 63.200 0.003 0.000 0.990 54 S HN 1.967 nan 8.310 nan 0.000 0.564 55 S N 0.773 116.473 115.700 0.001 0.000 2.558 55 S HA 0.270 4.741 4.470 0.001 0.000 0.288 55 S C 1.088 175.680 174.600 -0.014 0.000 1.318 55 S CA -0.242 57.953 58.200 -0.008 0.000 1.056 55 S CB 0.648 63.839 63.200 -0.016 0.000 0.853 55 S HN 0.304 nan 8.310 nan 0.000 0.505 56 V N 3.598 123.502 119.914 -0.016 0.000 2.788 56 V HA 0.312 4.432 4.120 0.001 0.000 0.241 56 V C 0.592 176.666 176.094 -0.033 0.000 1.083 56 V CA 0.727 63.012 62.300 -0.024 0.000 1.103 56 V CB -0.244 31.571 31.823 -0.014 0.000 0.800 56 V HN 0.787 nan 8.190 nan 0.000 0.476 57 K N 2.553 122.937 120.400 -0.026 0.000 2.572 57 K HA 0.466 4.786 4.320 0.001 0.000 0.244 57 K C -2.727 173.858 176.600 -0.026 0.000 0.965 57 K CA -1.718 54.553 56.287 -0.028 0.000 0.943 57 K CB 1.176 33.664 32.500 -0.021 0.000 1.154 57 K HN 0.156 nan 8.250 nan 0.000 0.447 58 P HA 0.217 nan 4.420 nan 0.000 0.276 58 P C -0.924 176.344 177.300 -0.053 0.000 1.252 58 P CA -0.617 62.457 63.100 -0.044 0.000 0.802 58 P CB 0.760 32.433 31.700 -0.046 0.000 1.035 59 R N 0.890 121.345 120.500 -0.075 0.000 2.442 59 R HA 0.399 4.739 4.340 0.001 0.000 0.291 59 R C 0.078 176.324 176.300 -0.091 0.000 1.069 59 R CA -0.382 55.665 56.100 -0.089 0.000 1.022 59 R CB 0.045 30.269 30.300 -0.127 0.000 0.976 59 R HN 0.636 nan 8.270 nan 0.000 0.443 60 A N 4.466 127.249 122.820 -0.061 0.000 2.561 60 A HA -0.029 4.291 4.320 0.001 0.000 0.234 60 A C -0.421 177.119 177.584 -0.074 0.000 1.055 60 A CA 0.037 52.048 52.037 -0.045 0.000 0.756 60 A CB 0.058 19.055 19.000 -0.005 0.000 0.986 60 A HN 0.802 nan 8.150 nan 0.000 0.505 61 D N 0.497 120.861 120.400 -0.060 0.000 2.472 61 D HA 0.313 4.953 4.640 0.001 0.000 0.237 61 D C -0.267 176.016 176.300 -0.028 0.000 1.141 61 D CA 0.501 54.458 54.000 -0.071 0.000 0.875 61 D CB 0.793 41.577 40.800 -0.027 0.000 1.192 61 D HN 0.150 nan 8.370 nan 0.000 0.450 62 V N 2.586 122.470 119.914 -0.050 0.000 2.304 62 V HA 0.322 4.442 4.120 0.001 0.000 0.278 62 V C 1.168 177.349 176.094 0.146 0.000 1.018 62 V CA -0.522 61.809 62.300 0.053 0.000 0.814 62 V CB 1.101 32.949 31.823 0.042 0.000 1.021 62 V HN 0.701 nan 8.190 nan 0.000 0.440 63 A N 4.669 127.616 122.820 0.212 0.000 1.933 63 A HA 0.002 4.323 4.320 0.001 0.000 0.218 63 A C 0.661 178.521 177.584 0.459 0.000 1.175 63 A CA 1.671 53.906 52.037 0.329 0.000 0.628 63 A CB -0.045 19.173 19.000 0.364 0.000 0.814 63 A HN 0.689 nan 8.150 nan 0.000 0.444 64 F N -0.376 119.633 119.950 0.100 0.000 2.671 64 F HA 0.491 5.018 4.527 0.001 0.000 0.332 64 F C -1.037 174.733 175.800 -0.051 0.000 1.189 64 F CA -1.830 56.084 58.000 -0.144 0.000 0.988 64 F CB 0.897 39.514 39.000 -0.639 0.000 1.258 64 F HN 0.217 nan 8.300 nan 0.000 0.471 65 H N 6.430 125.320 119.070 -0.299 0.000 2.556 65 H HA 0.434 4.990 4.556 0.000 0.000 0.310 65 H C -1.811 173.142 175.328 -0.624 0.000 1.057 65 H CA -0.583 55.289 56.048 -0.292 0.000 1.264 65 H CB 0.800 30.599 29.762 0.062 0.000 1.404 65 H HN 0.484 nan 8.280 nan 0.000 0.462 66 F N 6.149 125.439 119.950 -1.100 0.000 2.382 66 F HA 0.326 4.853 4.527 0.000 0.000 0.361 66 F C -0.937 174.291 175.800 -0.954 0.000 1.109 66 F CA -0.548 56.822 58.000 -1.050 0.000 1.031 66 F CB 0.589 38.960 39.000 -1.048 0.000 1.234 66 F HN 0.675 nan 8.300 nan 0.000 0.445 67 N N 7.987 125.920 118.700 -1.279 0.000 2.716 67 N HA 0.352 5.092 4.740 0.001 0.000 0.253 67 N C -3.077 171.757 175.510 -1.127 0.000 1.170 67 N CA -1.801 50.562 53.050 -1.144 0.000 0.807 67 N CB 1.455 39.280 38.487 -1.104 0.000 1.183 67 N HN 0.204 nan 8.380 nan 0.000 0.524 68 P HA 0.142 nan 4.420 nan 0.000 0.271 68 P C -0.940 175.690 177.300 -1.116 0.000 1.216 68 P CA 0.202 62.485 63.100 -1.362 0.000 0.771 68 P CB 0.665 31.243 31.700 -1.870 0.000 0.864 69 R N 2.233 122.131 120.500 -1.004 0.000 2.686 69 R HA 0.469 4.809 4.340 0.001 0.000 0.286 69 R C -0.219 175.620 176.300 -0.769 0.000 0.969 69 R CA -0.535 55.154 56.100 -0.686 0.000 0.898 69 R CB 1.290 31.345 30.300 -0.408 0.000 1.183 69 R HN 0.391 nan 8.270 nan 0.000 0.456 70 F N 0.325 120.209 119.950 -0.111 0.000 2.682 70 F HA 0.226 4.753 4.527 0.001 0.000 0.308 70 F C 1.025 176.807 175.800 -0.030 0.000 1.093 70 F CA -0.328 57.640 58.000 -0.053 0.000 1.244 70 F CB 0.461 39.444 39.000 -0.028 0.000 1.052 70 F HN 0.253 nan 8.300 nan 0.000 0.573 71 K N 1.680 122.125 120.400 0.075 0.000 2.436 71 K HA 0.117 4.437 4.320 0.001 0.000 0.275 71 K C 0.866 177.485 176.600 0.032 0.000 0.999 71 K CA -0.031 56.284 56.287 0.046 0.000 0.980 71 K CB 0.666 33.174 32.500 0.014 0.000 0.919 71 K HN 0.200 nan 8.250 nan 0.000 0.484 72 R N 0.947 121.468 120.500 0.036 0.000 3.731 72 R HA -0.332 4.009 4.340 0.001 0.000 0.488 72 R C 1.253 177.577 176.300 0.039 0.000 0.241 72 R CA 1.920 58.038 56.100 0.031 0.000 1.531 72 R CB -1.800 28.511 30.300 0.019 0.000 0.923 72 R HN 0.833 nan 8.270 nan 0.000 0.596 73 A N 1.390 124.230 122.820 0.033 0.000 2.218 73 A HA 0.389 4.710 4.320 0.001 0.000 0.209 73 A C 0.914 178.517 177.584 0.032 0.000 1.168 73 A CA 1.374 53.434 52.037 0.038 0.000 0.804 73 A CB -0.146 18.874 19.000 0.034 0.000 0.834 73 A HN 1.289 nan 8.150 nan 0.000 0.482 74 G N -1.715 107.087 108.800 0.003 0.000 2.814 74 G HA2 0.106 4.067 3.960 0.001 0.000 0.677 74 G HA3 0.106 4.067 3.960 0.001 0.000 0.677 74 G C -0.124 174.709 174.900 -0.112 0.000 1.429 74 G CA -0.247 44.796 45.100 -0.095 0.000 0.868 74 G HN 2.244 nan 8.290 nan 0.000 0.553 75 C N -1.165 117.968 119.300 -0.278 0.000 3.259 75 C HA 0.799 5.259 4.460 0.001 0.000 0.344 75 C C -0.492 174.202 174.990 -0.493 0.000 1.401 75 C CA -1.212 57.597 59.018 -0.349 0.000 1.219 75 C CB 0.882 28.358 27.740 -0.440 0.000 1.521 75 C HN 1.274 nan 8.230 nan 0.000 0.455 76 I N 1.820 122.081 120.570 -0.515 0.000 2.410 76 I HA 0.500 4.671 4.170 0.001 0.000 0.286 76 I C -0.403 175.367 176.117 -0.578 0.000 1.009 76 I CA -0.567 60.344 61.300 -0.648 0.000 1.111 76 I CB 1.758 39.367 38.000 -0.650 0.000 1.262 76 I HN 0.570 nan 8.210 nan 0.000 0.443 77 V N 5.610 125.165 119.914 -0.598 0.000 2.432 77 V HA 0.276 4.396 4.120 0.001 0.000 0.275 77 V C -0.092 175.728 176.094 -0.457 0.000 1.043 77 V CA -0.250 61.780 62.300 -0.450 0.000 0.925 77 V CB 1.233 32.818 31.823 -0.396 0.000 0.985 77 V HN 0.803 nan 8.190 nan 0.000 0.466 78 C N 5.224 124.379 119.300 -0.241 0.000 2.456 78 C HA 0.794 5.254 4.460 0.001 0.000 0.325 78 C C 0.257 175.286 174.990 0.065 0.000 1.217 78 C CA -0.528 58.389 59.018 -0.169 0.000 1.687 78 C CB 1.336 29.063 27.740 -0.022 0.000 2.270 78 C HN 0.972 nan 8.230 nan 0.000 0.499 79 N N -0.368 118.395 118.700 0.105 0.000 3.308 79 N HA 0.535 5.275 4.740 0.001 0.000 0.276 79 N C -1.689 174.131 175.510 0.516 0.000 1.533 79 N CA -0.223 53.059 53.050 0.387 0.000 0.878 79 N CB 2.063 40.711 38.487 0.268 0.000 1.566 79 N HN 0.618 nan 8.380 nan 0.000 0.546 80 T N 0.944 115.855 114.554 0.595 0.000 2.916 80 T HA 0.533 4.883 4.350 0.001 0.000 0.298 80 T C -1.182 173.632 174.700 0.190 0.000 1.031 80 T CA -0.355 62.004 62.100 0.430 0.000 0.993 80 T CB 1.414 70.527 68.868 0.409 0.000 1.045 80 T HN 0.353 nan 8.240 nan 0.000 0.454 81 L N 4.630 125.747 121.223 -0.177 0.000 2.280 81 L HA 0.703 5.043 4.340 0.001 0.000 0.287 81 L C -1.355 175.345 176.870 -0.282 0.000 1.023 81 L CA -0.321 54.145 54.840 -0.622 0.000 0.819 81 L CB 0.366 41.710 42.059 -1.190 0.000 1.212 81 L HN 0.625 nan 8.230 nan 0.000 0.420 82 I N 5.450 125.893 120.570 -0.212 0.000 2.447 82 I HA 0.389 4.559 4.170 0.001 0.000 0.287 82 I C -0.184 175.855 176.117 -0.129 0.000 1.023 82 I CA -0.741 60.491 61.300 -0.113 0.000 1.083 82 I CB 1.480 39.459 38.000 -0.035 0.000 1.245 82 I HN 0.618 nan 8.210 nan 0.000 0.434 83 N N 5.478 124.110 118.700 -0.112 0.000 2.735 83 N HA -0.213 4.527 4.740 0.001 0.000 0.248 83 N C -0.086 175.347 175.510 -0.129 0.000 1.083 83 N CA 1.332 54.324 53.050 -0.096 0.000 0.703 83 N CB -0.927 37.523 38.487 -0.061 0.000 1.005 83 N HN 0.867 nan 8.380 nan 0.000 0.550 84 E N -2.790 117.292 120.200 -0.198 0.000 3.070 84 E HA -0.254 4.096 4.350 0.001 0.000 0.285 84 E C -0.535 175.908 176.600 -0.263 0.000 0.972 84 E CA 0.997 57.254 56.400 -0.239 0.000 0.915 84 E CB -0.991 28.622 29.700 -0.146 0.000 1.466 84 E HN 0.540 nan 8.360 nan 0.000 0.432 85 K N 0.111 120.345 120.400 -0.277 0.000 2.397 85 K HA 0.371 4.692 4.320 0.001 0.000 0.253 85 K C -0.741 175.718 176.600 -0.234 0.000 0.932 85 K CA -0.625 55.547 56.287 -0.192 0.000 0.795 85 K CB 1.088 33.546 32.500 -0.070 0.000 1.159 85 K HN -0.024 nan 8.250 nan 0.000 0.424 86 W N 1.227 122.511 121.300 -0.026 0.000 2.218 86 W HA 0.253 4.913 4.660 0.000 0.000 0.326 86 W C 1.122 177.648 176.519 0.012 0.000 1.276 86 W CA -0.139 57.194 57.345 -0.021 0.000 1.210 86 W CB 0.849 30.281 29.460 -0.047 0.000 1.143 86 W HN 0.738 nan 8.180 nan 0.000 0.563 87 G N 1.565 110.564 108.800 0.332 0.000 2.531 87 G HA2 0.268 4.228 3.960 0.001 0.000 0.253 87 G HA3 0.268 4.228 3.960 0.001 0.000 0.253 87 G C -0.857 174.165 174.900 0.203 0.000 1.439 87 G CA -0.991 44.242 45.100 0.222 0.000 1.056 87 G HN 0.452 nan 8.290 nan 0.000 0.555 88 R N 0.549 121.144 120.500 0.158 0.000 2.316 88 R HA 0.214 4.554 4.340 0.001 0.000 0.314 88 R C 0.130 176.515 176.300 0.141 0.000 1.069 88 R CA 0.053 56.225 56.100 0.119 0.000 0.959 88 R CB -0.001 30.352 30.300 0.087 0.000 0.987 88 R HN 0.489 nan 8.270 nan 0.000 0.446 89 E N 3.182 123.438 120.200 0.093 0.000 2.392 89 E HA -0.023 4.328 4.350 0.001 0.000 0.264 89 E C -0.618 176.031 176.600 0.080 0.000 1.024 89 E CA 0.493 56.933 56.400 0.067 0.000 0.903 89 E CB 0.738 30.423 29.700 -0.025 0.000 0.963 89 E HN 0.560 nan 8.360 nan 0.000 0.432 90 E N 3.046 123.317 120.200 0.118 0.000 2.155 90 E HA 0.318 4.669 4.350 0.001 0.000 0.264 90 E C -0.602 175.991 176.600 -0.012 0.000 0.886 90 E CA -0.299 56.159 56.400 0.097 0.000 0.752 90 E CB 1.217 31.047 29.700 0.218 0.000 1.133 90 E HN 0.331 nan 8.360 nan 0.000 0.414 91 I N 2.316 122.826 120.570 -0.101 0.000 2.354 91 I HA 0.232 4.402 4.170 0.001 0.000 0.292 91 I C -0.047 175.860 176.117 -0.350 0.000 0.989 91 I CA -0.560 60.552 61.300 -0.313 0.000 1.188 91 I CB 1.776 39.498 38.000 -0.465 0.000 1.342 91 I HN 0.301 nan 8.210 nan 0.000 0.457 92 T N 5.599 119.929 114.554 -0.374 0.000 2.749 92 T HA 0.290 4.640 4.350 0.001 0.000 0.287 92 T C 0.309 174.790 174.700 -0.366 0.000 0.970 92 T CA -0.076 61.875 62.100 -0.249 0.000 0.980 92 T CB 0.676 69.464 68.868 -0.134 0.000 0.924 92 T HN 0.340 nan 8.240 nan 0.000 0.456 93 Y N 0.616 120.879 120.300 -0.061 0.000 2.497 93 Y HA 0.167 4.717 4.550 0.000 0.000 0.265 93 Y C 1.455 177.322 175.900 -0.055 0.000 1.111 93 Y CA -0.320 57.741 58.100 -0.066 0.000 1.288 93 Y CB 0.402 38.833 38.460 -0.049 0.000 1.082 93 Y HN 0.477 nan 8.280 nan 0.000 0.536 94 D N 0.882 121.327 120.400 0.076 0.000 2.483 94 D HA 0.038 4.678 4.640 0.001 0.000 0.220 94 D C -0.455 175.836 176.300 -0.014 0.000 1.173 94 D CA 0.284 54.304 54.000 0.034 0.000 0.964 94 D CB 0.122 40.942 40.800 0.032 0.000 1.046 94 D HN -0.055 nan 8.370 nan 0.000 0.517 95 T N 2.965 117.507 114.554 -0.019 0.000 2.794 95 T HA 0.442 4.792 4.350 0.001 0.000 0.280 95 T C -1.592 173.084 174.700 -0.039 0.000 0.987 95 T CA -1.665 60.415 62.100 -0.033 0.000 0.993 95 T CB 1.516 70.354 68.868 -0.050 0.000 0.939 95 T HN 0.193 nan 8.240 nan 0.000 0.449 96 P HA 0.227 nan 4.420 nan 0.000 0.251 96 P C -0.170 177.018 177.300 -0.187 0.000 1.223 96 P CA -0.123 62.858 63.100 -0.198 0.000 0.796 96 P CB 0.091 31.597 31.700 -0.323 0.000 1.068 97 F N 1.312 121.282 119.950 0.033 0.000 2.389 97 F HA 0.411 4.939 4.527 0.001 0.000 0.337 97 F C 1.155 177.119 175.800 0.273 0.000 1.112 97 F CA 0.108 58.204 58.000 0.159 0.000 1.192 97 F CB 0.957 40.027 39.000 0.116 0.000 1.185 97 F HN -0.367 nan 8.300 nan 0.000 0.552 98 K N 1.967 122.684 120.400 0.528 0.000 2.542 98 K HA 0.351 4.671 4.320 0.001 0.000 0.259 98 K C -0.911 175.767 176.600 0.130 0.000 0.932 98 K CA -1.135 55.354 56.287 0.338 0.000 0.820 98 K CB 2.544 35.152 32.500 0.180 0.000 1.345 98 K HN 0.535 nan 8.250 nan 0.000 0.432 99 R N 1.780 122.255 120.500 -0.042 0.000 2.583 99 R HA -0.085 4.255 4.340 0.001 0.000 0.274 99 R C -0.188 176.046 176.300 -0.109 0.000 0.998 99 R CA 0.864 56.835 56.100 -0.215 0.000 1.081 99 R CB -0.025 30.172 30.300 -0.170 0.000 0.940 99 R HN 0.761 nan 8.270 nan 0.000 0.413 100 E N -0.410 119.675 120.200 -0.192 0.000 3.286 100 E HA -0.217 4.134 4.350 0.001 0.000 0.292 100 E C -0.682 175.944 176.600 0.043 0.000 0.928 100 E CA 0.958 57.331 56.400 -0.045 0.000 0.982 100 E CB -0.469 29.273 29.700 0.070 0.000 1.500 100 E HN 0.397 nan 8.360 nan 0.000 0.441 101 K N 0.489 120.821 120.400 -0.112 0.000 2.316 101 K HA 0.478 4.799 4.320 0.001 0.000 0.251 101 K C -0.092 176.588 176.600 0.134 0.000 0.934 101 K CA -0.654 55.684 56.287 0.085 0.000 0.802 101 K CB 2.017 34.587 32.500 0.117 0.000 1.171 101 K HN -0.104 nan 8.250 nan 0.000 0.426 102 S N 1.792 117.639 115.700 0.245 0.000 2.592 102 S HA 0.587 5.057 4.470 0.001 0.000 0.271 102 S C -0.184 174.523 174.600 0.178 0.000 1.326 102 S CA -0.484 57.819 58.200 0.172 0.000 1.024 102 S CB 0.038 63.316 63.200 0.130 0.000 0.921 102 S HN 0.462 nan 8.310 nan 0.000 0.527 103 F N -0.846 119.185 119.950 0.135 0.000 2.645 103 F HA 0.734 5.261 4.527 0.000 0.000 0.310 103 F C -0.865 174.991 175.800 0.095 0.000 1.102 103 F CA -1.128 56.937 58.000 0.108 0.000 0.952 103 F CB 1.414 40.547 39.000 0.221 0.000 1.326 103 F HN 0.529 nan 8.300 nan 0.000 0.456 104 E N 2.633 123.028 120.200 0.326 0.000 2.218 104 E HA 0.576 4.927 4.350 0.001 0.000 0.263 104 E C -1.811 174.956 176.600 0.277 0.000 0.879 104 E CA -0.676 55.868 56.400 0.241 0.000 0.762 104 E CB 1.803 31.556 29.700 0.089 0.000 1.166 104 E HN 0.778 nan 8.360 nan 0.000 0.415 105 I N 4.251 124.996 120.570 0.291 0.000 2.354 105 I HA 0.279 4.450 4.170 0.001 0.000 0.292 105 I C -0.665 175.463 176.117 0.018 0.000 0.989 105 I CA -0.969 60.413 61.300 0.137 0.000 1.188 105 I CB 1.813 39.873 38.000 0.099 0.000 1.342 105 I HN 0.293 nan 8.210 nan 0.000 0.457 106 V N 7.762 127.668 119.914 -0.013 0.000 2.350 106 V HA 0.410 4.530 4.120 0.001 0.000 0.285 106 V C 0.028 176.105 176.094 -0.028 0.000 1.014 106 V CA -0.428 61.856 62.300 -0.025 0.000 0.831 106 V CB 1.467 33.290 31.823 -0.000 0.000 1.000 106 V HN 0.476 nan 8.190 nan 0.000 0.433 107 I N 5.685 126.237 120.570 -0.030 0.000 2.312 107 I HA 0.431 4.601 4.170 0.001 0.000 0.290 107 I C 0.009 176.188 176.117 0.103 0.000 1.008 107 I CA -0.072 61.253 61.300 0.042 0.000 1.226 107 I CB 1.314 39.343 38.000 0.049 0.000 1.371 107 I HN 0.561 nan 8.210 nan 0.000 0.468 108 M N 7.408 127.087 119.600 0.132 0.000 2.180 108 M HA 0.419 4.899 4.480 0.001 0.000 0.350 108 M C -1.141 175.267 176.300 0.180 0.000 1.125 108 M CA -0.611 54.765 55.300 0.127 0.000 1.031 108 M CB 1.228 33.879 32.600 0.085 0.000 1.623 108 M HN 0.266 nan 8.290 nan 0.000 0.451 109 V N 6.988 127.009 119.914 0.178 0.000 2.385 109 V HA 0.333 4.453 4.120 0.001 0.000 0.269 109 V C 0.113 176.234 176.094 0.044 0.000 1.043 109 V CA -0.353 62.026 62.300 0.132 0.000 0.906 109 V CB 0.573 32.511 31.823 0.191 0.000 0.995 109 V HN 0.831 nan 8.190 nan 0.000 0.467 110 L N 3.563 124.773 121.223 -0.021 0.000 2.335 110 L HA 0.509 4.850 4.340 0.001 0.000 0.268 110 L C 1.603 178.496 176.870 0.040 0.000 1.016 110 L CA -0.761 54.073 54.840 -0.009 0.000 0.805 110 L CB 1.170 43.202 42.059 -0.045 0.000 1.311 110 L HN 0.518 nan 8.230 nan 0.000 0.456 111 K N 0.081 120.495 120.400 0.022 0.000 2.063 111 K HA -0.153 4.167 4.320 0.001 0.000 0.208 111 K C 0.678 177.339 176.600 0.103 0.000 1.048 111 K CA 1.894 58.204 56.287 0.038 0.000 0.928 111 K CB 0.173 32.679 32.500 0.010 0.000 0.713 111 K HN 0.612 nan 8.250 nan 0.000 0.442 112 D N 0.020 120.426 120.400 0.010 0.000 2.417 112 D HA -0.007 4.634 4.640 0.001 0.000 0.207 112 D C 0.109 176.202 176.300 -0.345 0.000 1.075 112 D CA 0.334 54.313 54.000 -0.035 0.000 0.851 112 D CB 0.715 41.477 40.800 -0.063 0.000 0.976 112 D HN 0.207 nan 8.370 nan 0.000 0.505 113 K N 0.134 120.142 120.400 -0.653 0.000 2.607 113 K HA 0.242 4.563 4.320 0.001 0.000 0.287 113 K C -1.629 174.473 176.600 -0.830 0.000 0.996 113 K CA -0.653 55.120 56.287 -0.857 0.000 0.876 113 K CB 0.558 32.856 32.500 -0.337 0.000 1.496 113 K HN -0.275 nan 8.250 nan 0.000 0.415 114 F N 0.988 120.672 119.950 -0.443 0.000 2.385 114 F HA 0.382 4.909 4.527 0.001 0.000 0.336 114 F C 0.768 176.494 175.800 -0.123 0.000 1.100 114 F CA -0.317 57.531 58.000 -0.254 0.000 1.116 114 F CB 1.560 40.255 39.000 -0.509 0.000 1.166 114 F HN 0.470 nan 8.300 nan 0.000 0.511 115 Q N 2.717 122.611 119.800 0.157 0.000 2.327 115 Q HA 0.611 4.951 4.340 0.001 0.000 0.270 115 Q C -1.978 174.129 176.000 0.178 0.000 1.022 115 Q CA -0.580 55.331 55.803 0.180 0.000 0.773 115 Q CB 1.755 30.575 28.738 0.136 0.000 1.251 115 Q HN 0.591 nan 8.270 nan 0.000 0.457 116 V N 2.673 122.684 119.914 0.162 0.000 2.448 116 V HA 0.792 4.913 4.120 0.001 0.000 0.295 116 V C -0.394 175.714 176.094 0.023 0.000 1.025 116 V CA -0.663 61.681 62.300 0.073 0.000 0.859 116 V CB 1.333 33.191 31.823 0.058 0.000 0.988 116 V HN 0.860 nan 8.190 nan 0.000 0.431 117 A N 4.636 127.474 122.820 0.031 0.000 2.337 117 A HA 0.921 5.242 4.320 0.001 0.000 0.329 117 A C -0.833 176.752 177.584 0.002 0.000 1.146 117 A CA -0.571 51.477 52.037 0.018 0.000 0.800 117 A CB 1.628 20.664 19.000 0.061 0.000 1.220 117 A HN 0.705 nan 8.150 nan 0.000 0.472 118 V N 2.493 122.393 119.914 -0.023 0.000 2.588 118 V HA 0.358 4.479 4.120 0.001 0.000 0.304 118 V C -0.321 175.743 176.094 -0.049 0.000 1.042 118 V CA -0.868 61.402 62.300 -0.049 0.000 0.877 118 V CB 1.429 33.130 31.823 -0.204 0.000 0.996 118 V HN 0.978 nan 8.190 nan 0.000 0.425 119 N N 3.364 122.063 118.700 -0.003 0.000 2.727 119 N HA -0.207 4.533 4.740 0.001 0.000 0.249 119 N C 1.139 176.652 175.510 0.005 0.000 1.048 119 N CA 1.643 54.697 53.050 0.006 0.000 0.714 119 N CB -1.165 37.313 38.487 -0.015 0.000 0.959 119 N HN 1.681 nan 8.380 nan 0.000 0.544 120 G N -1.291 107.517 108.800 0.014 0.000 2.162 120 G HA2 -0.368 3.592 3.960 0.001 0.000 0.260 120 G HA3 -0.368 3.592 3.960 0.001 0.000 0.260 120 G C -0.027 174.888 174.900 0.025 0.000 0.976 120 G CA 0.918 46.029 45.100 0.019 0.000 0.655 120 G HN 0.741 nan 8.290 nan 0.000 0.533 121 K N -0.083 120.329 120.400 0.020 0.000 2.378 121 K HA 0.517 4.837 4.320 0.001 0.000 0.252 121 K C -0.042 176.586 176.600 0.047 0.000 0.931 121 K CA -1.009 55.299 56.287 0.035 0.000 0.794 121 K CB 1.043 33.550 32.500 0.010 0.000 1.181 121 K HN 0.251 nan 8.250 nan 0.000 0.425 122 H N 1.751 120.831 119.070 0.017 0.000 2.964 122 H HA 0.046 4.603 4.556 0.001 0.000 0.328 122 H C -0.169 175.181 175.328 0.037 0.000 1.030 122 H CA 1.265 57.330 56.048 0.029 0.000 1.445 122 H CB 1.022 30.800 29.762 0.028 0.000 1.449 122 H HN 0.678 nan 8.280 nan 0.000 0.581 123 T N 4.658 118.791 114.554 -0.703 0.000 3.138 123 T HA 0.201 4.551 4.350 0.001 0.000 0.245 123 T C -0.645 173.812 174.700 -0.404 0.000 0.982 123 T CA 0.660 62.531 62.100 -0.383 0.000 1.134 123 T CB 0.285 69.084 68.868 -0.115 0.000 1.032 123 T HN 0.532 nan 8.240 nan 0.000 0.442 124 L N -0.904 120.071 121.223 -0.413 0.000 2.775 124 L HA 0.713 5.053 4.340 0.001 0.000 0.263 124 L C -1.959 174.994 176.870 0.139 0.000 1.017 124 L CA -1.194 53.615 54.840 -0.052 0.000 0.891 124 L CB 1.205 43.325 42.059 0.102 0.000 1.482 124 L HN -0.080 nan 8.230 nan 0.000 0.410 125 L N 1.226 122.578 121.223 0.216 0.000 2.330 125 L HA 0.638 4.978 4.340 0.001 0.000 0.271 125 L C -1.470 175.529 176.870 0.216 0.000 1.013 125 L CA -0.710 54.249 54.840 0.198 0.000 0.816 125 L CB 1.954 44.096 42.059 0.140 0.000 1.287 125 L HN 0.757 nan 8.230 nan 0.000 0.435 126 Y N 0.711 121.006 120.300 -0.009 0.000 2.315 126 Y HA 0.535 5.085 4.550 0.001 0.000 0.324 126 Y C 0.327 176.166 175.900 -0.101 0.000 1.062 126 Y CA -0.772 57.313 58.100 -0.024 0.000 1.159 126 Y CB 1.686 40.095 38.460 -0.085 0.000 1.145 126 Y HN 0.597 nan 8.280 nan 0.000 0.442 127 G N 4.529 113.099 108.800 -0.382 0.000 2.398 127 G HA2 0.094 4.054 3.960 0.001 0.000 0.246 127 G HA3 0.094 4.054 3.960 0.001 0.000 0.246 127 G C -0.541 174.172 174.900 -0.312 0.000 1.289 127 G CA -0.348 44.539 45.100 -0.355 0.000 0.869 127 G HN 0.715 nan 8.290 nan 0.000 0.543 128 H N 1.392 120.395 119.070 -0.112 0.000 2.964 128 H HA 0.082 4.638 4.556 0.000 0.000 0.328 128 H C 1.133 176.469 175.328 0.014 0.000 1.030 128 H CA 0.497 56.537 56.048 -0.013 0.000 1.445 128 H CB 1.288 30.994 29.762 -0.094 0.000 1.449 128 H HN 0.624 nan 8.280 nan 0.000 0.581 129 R N 2.200 122.852 120.500 0.253 0.000 2.194 129 R HA 0.289 4.629 4.340 0.001 0.000 0.194 129 R C 0.421 176.815 176.300 0.157 0.000 0.985 129 R CA 0.181 56.382 56.100 0.168 0.000 1.104 129 R CB 0.795 31.208 30.300 0.190 0.000 1.092 129 R HN 0.393 nan 8.270 nan 0.000 0.555 130 I N 1.422 122.112 120.570 0.201 0.000 2.385 130 I HA 0.214 4.384 4.170 0.001 0.000 0.294 130 I C 0.659 176.828 176.117 0.088 0.000 0.988 130 I CA -0.707 60.674 61.300 0.136 0.000 1.265 130 I CB 1.625 39.718 38.000 0.155 0.000 1.388 130 I HN 0.118 nan 8.210 nan 0.000 0.480 131 G N 6.598 115.411 108.800 0.021 0.000 2.265 131 G HA2 0.062 4.022 3.960 0.001 0.000 0.240 131 G HA3 0.062 4.022 3.960 0.001 0.000 0.240 131 G C -1.472 173.372 174.900 -0.093 0.000 1.270 131 G CA -0.681 44.382 45.100 -0.063 0.000 0.901 131 G HN 0.508 nan 8.290 nan 0.000 0.507 132 P HA -0.081 nan 4.420 nan 0.000 0.230 132 P C 1.467 178.740 177.300 -0.045 0.000 1.158 132 P CA 0.784 63.771 63.100 -0.189 0.000 0.769 132 P CB 0.343 31.736 31.700 -0.513 0.000 0.807 133 E N 1.161 121.327 120.200 -0.056 0.000 2.338 133 E HA -0.167 4.184 4.350 0.001 0.000 0.197 133 E C 1.275 177.880 176.600 0.009 0.000 1.007 133 E CA 0.986 57.377 56.400 -0.016 0.000 0.849 133 E CB -0.588 29.097 29.700 -0.025 0.000 0.774 133 E HN 0.196 nan 8.360 nan 0.000 0.506 134 K N 0.680 121.091 120.400 0.019 0.000 2.432 134 K HA 0.153 4.473 4.320 0.001 0.000 0.196 134 K C 0.931 177.568 176.600 0.062 0.000 1.038 134 K CA 0.138 56.446 56.287 0.036 0.000 0.986 134 K CB 0.143 32.667 32.500 0.040 0.000 0.782 134 K HN 0.272 nan 8.250 nan 0.000 0.485 135 I N 2.875 123.499 120.570 0.091 0.000 2.416 135 I HA -0.046 4.124 4.170 0.001 0.000 0.288 135 I C 0.597 176.775 176.117 0.101 0.000 1.051 135 I CA 0.040 61.417 61.300 0.127 0.000 1.375 135 I CB 0.761 38.883 38.000 0.203 0.000 1.407 135 I HN 0.073 nan 8.210 nan 0.000 0.516 136 D N 2.053 122.505 120.400 0.086 0.000 2.525 136 D HA 0.087 4.727 4.640 0.001 0.000 0.231 136 D C -0.059 176.281 176.300 0.066 0.000 1.216 136 D CA -0.031 54.005 54.000 0.061 0.000 0.813 136 D CB 0.619 41.434 40.800 0.026 0.000 1.108 136 D HN 0.301 nan 8.370 nan 0.000 0.524 137 T N 0.880 115.493 114.554 0.097 0.000 2.952 137 T HA 0.482 4.832 4.350 0.001 0.000 0.305 137 T C -1.504 173.281 174.700 0.142 0.000 1.064 137 T CA -0.652 61.503 62.100 0.091 0.000 1.008 137 T CB 2.179 71.082 68.868 0.059 0.000 1.078 137 T HN 0.079 nan 8.240 nan 0.000 0.459 138 L N 3.005 124.329 121.223 0.168 0.000 2.305 138 L HA 0.836 5.177 4.340 0.001 0.000 0.284 138 L C 0.081 177.044 176.870 0.155 0.000 1.013 138 L CA -0.003 54.975 54.840 0.230 0.000 0.819 138 L CB 0.861 43.158 42.059 0.396 0.000 1.227 138 L HN 0.777 nan 8.230 nan 0.000 0.417 139 G N 6.010 114.871 108.800 0.101 0.000 2.415 139 G HA2 0.683 4.644 3.960 0.001 0.000 0.327 139 G HA3 0.683 4.644 3.960 0.001 0.000 0.327 139 G C -1.144 173.617 174.900 -0.231 0.000 1.182 139 G CA -0.466 44.549 45.100 -0.143 0.000 0.924 139 G HN 0.600 nan 8.290 nan 0.000 0.470 140 I N 1.461 121.774 120.570 -0.428 0.000 2.499 140 I HA 0.415 4.585 4.170 0.001 0.000 0.288 140 I C -1.202 174.674 176.117 -0.402 0.000 1.048 140 I CA -0.738 60.425 61.300 -0.228 0.000 1.062 140 I CB 1.939 39.940 38.000 0.001 0.000 1.238 140 I HN 0.415 nan 8.210 nan 0.000 0.426 141 Y N 3.309 123.717 120.300 0.180 0.000 2.605 141 Y HA 0.866 5.416 4.550 0.000 0.000 0.343 141 Y C 0.714 176.710 175.900 0.161 0.000 1.036 141 Y CA -0.636 57.552 58.100 0.146 0.000 1.065 141 Y CB 2.016 40.551 38.460 0.125 0.000 1.288 141 Y HN 0.802 nan 8.280 nan 0.000 0.481 142 G N 1.052 110.024 108.800 0.287 0.000 2.472 142 G HA2 -0.129 3.832 3.960 0.001 0.000 0.205 142 G HA3 -0.129 3.832 3.960 0.001 0.000 0.205 142 G C -1.381 173.611 174.900 0.153 0.000 1.270 142 G CA -1.126 44.103 45.100 0.215 0.000 0.974 142 G HN 0.482 nan 8.290 nan 0.000 0.542 143 K N 0.297 120.783 120.400 0.143 0.000 2.244 143 K HA 0.570 4.890 4.320 0.001 0.000 0.263 143 K C -0.669 175.924 176.600 -0.012 0.000 1.103 143 K CA -0.234 56.086 56.287 0.055 0.000 0.966 143 K CB 1.314 33.833 32.500 0.031 0.000 1.429 143 K HN 0.858 nan 8.250 nan 0.000 0.434 144 V N 2.411 122.270 119.914 -0.091 0.000 3.077 144 V HA 0.251 4.371 4.120 0.001 0.000 0.299 144 V C -1.731 174.257 176.094 -0.177 0.000 1.276 144 V CA -0.968 61.175 62.300 -0.261 0.000 0.993 144 V CB 2.418 33.827 31.823 -0.691 0.000 1.076 144 V HN 0.812 nan 8.190 nan 0.000 0.434 145 N N 5.543 124.127 118.700 -0.193 0.000 2.446 145 N HA 0.510 5.250 4.740 0.001 0.000 0.265 145 N C -1.245 174.032 175.510 -0.389 0.000 0.975 145 N CA -0.704 52.224 53.050 -0.203 0.000 0.928 145 N CB 0.947 39.370 38.487 -0.106 0.000 1.160 145 N HN 0.541 nan 8.380 nan 0.000 0.495 146 I N 3.948 124.322 120.570 -0.328 0.000 2.339 146 I HA 0.142 4.313 4.170 0.001 0.000 0.290 146 I C 0.724 176.648 176.117 -0.322 0.000 0.994 146 I CA -0.300 60.779 61.300 -0.368 0.000 1.191 146 I CB 0.902 38.751 38.000 -0.252 0.000 1.343 146 I HN 0.761 nan 8.210 nan 0.000 0.458 147 H N 3.222 122.197 119.070 -0.158 0.000 2.384 147 H HA 0.069 4.625 4.556 0.000 0.000 0.300 147 H C 0.496 175.775 175.328 -0.083 0.000 1.057 147 H CA 0.566 56.552 56.048 -0.104 0.000 1.370 147 H CB 0.474 30.169 29.762 -0.112 0.000 1.417 147 H HN 0.669 nan 8.280 nan 0.000 0.527 148 S N -0.054 115.615 115.700 -0.052 0.000 2.552 148 S HA 0.486 4.957 4.470 0.001 0.000 0.272 148 S C -1.325 173.128 174.600 -0.246 0.000 1.150 148 S CA -1.038 57.067 58.200 -0.159 0.000 0.849 148 S CB 1.704 64.833 63.200 -0.117 0.000 1.113 148 S HN 0.136 nan 8.310 nan 0.000 0.458 149 I N 1.456 121.822 120.570 -0.340 0.000 2.447 149 I HA 0.703 4.874 4.170 0.001 0.000 0.287 149 I C 0.353 176.199 176.117 -0.452 0.000 1.023 149 I CA -0.526 60.530 61.300 -0.407 0.000 1.083 149 I CB 2.048 39.781 38.000 -0.445 0.000 1.245 149 I HN 0.971 nan 8.210 nan 0.000 0.434 150 G N 5.049 113.531 108.800 -0.530 0.000 2.563 150 G HA2 0.811 4.771 3.960 0.001 0.000 0.302 150 G HA3 0.811 4.771 3.960 0.001 0.000 0.302 150 G C -1.554 172.951 174.900 -0.659 0.000 1.301 150 G CA -0.395 44.450 45.100 -0.426 0.000 0.965 150 G HN 0.302 nan 8.290 nan 0.000 0.480 151 F N 0.016 119.860 119.950 -0.177 0.000 2.551 151 F HA 0.672 5.199 4.527 0.000 0.000 0.316 151 F C 0.387 175.940 175.800 -0.411 0.000 1.089 151 F CA -0.888 56.889 58.000 -0.372 0.000 0.915 151 F CB 2.964 41.670 39.000 -0.489 0.000 1.186 151 F HN 0.414 nan 8.300 nan 0.000 0.456 152 S N 3.322 118.828 115.700 -0.324 0.000 2.707 152 S HA 0.733 5.203 4.470 0.001 0.000 0.312 152 S C -1.085 173.332 174.600 -0.304 0.000 1.116 152 S CA -0.385 57.688 58.200 -0.211 0.000 1.078 152 S CB -0.011 63.138 63.200 -0.085 0.000 0.997 152 S HN 0.404 nan 8.310 nan 0.000 0.477 153 F N 0.000 120.011 119.950 0.101 0.000 2.286 153 F HA 0.000 4.527 4.527 0.000 0.000 0.279 153 F CA 0.000 58.044 58.000 0.074 0.000 1.383 153 F CB 0.000 39.031 39.000 0.052 0.000 1.145 153 F HN 0.000 nan 8.300 nan 0.000 0.574