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_A DATA FIRST_RESID 8 DATA SEQUENCE LQNIIYNPVI PFVGTIPDQL DPGTLIVIRG HVPSDADRFQ VDLQNGSSVK DATA SEQUENCE PRADVAFHFN PRFKRAGCIV CNTLINEKWG REEITYDTPF KREKSFEIVI DATA SEQUENCE MVLKDKFQVA VNGKHTLLYG HRIGPEKIDT LGIYGKVNIH SIGFSF 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.892 176.870 0.036 0.000 1.165 8 L CA 0.000 54.840 54.840 0.000 0.000 0.813 8 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 9 Q N -0.002 119.839 119.800 0.068 0.000 2.351 9 Q HA 0.519 4.858 4.340 -0.001 0.000 0.273 9 Q C -0.542 175.573 176.000 0.192 0.000 1.077 9 Q CA -0.994 54.887 55.803 0.130 0.000 0.843 9 Q CB 1.601 30.450 28.738 0.184 0.000 1.367 9 Q HN 0.587 nan 8.270 nan 0.000 0.449 10 N N -0.099 118.705 118.700 0.174 0.000 2.727 10 N HA -0.194 4.545 4.740 -0.001 0.000 0.249 10 N C -1.122 174.502 175.510 0.190 0.000 1.048 10 N CA 0.313 53.479 53.050 0.193 0.000 0.714 10 N CB -1.412 37.212 38.487 0.229 0.000 0.959 10 N HN 0.482 nan 8.380 nan 0.000 0.544 11 I N 0.893 121.479 120.570 0.026 0.000 2.556 11 I HA 0.062 4.231 4.170 -0.001 0.000 0.284 11 I C 0.662 176.578 176.117 -0.335 0.000 1.114 11 I CA 0.038 61.213 61.300 -0.208 0.000 1.418 11 I CB 0.387 38.163 38.000 -0.374 0.000 1.394 11 I HN 0.104 nan 8.210 nan 0.000 0.552 12 I N 7.349 127.709 120.570 -0.350 0.000 2.339 12 I HA 0.265 4.434 4.170 -0.001 0.000 0.290 12 I C -0.474 175.385 176.117 -0.430 0.000 0.994 12 I CA -0.561 60.575 61.300 -0.272 0.000 1.191 12 I CB 0.894 38.805 38.000 -0.148 0.000 1.343 12 I HN 0.364 nan 8.210 nan 0.000 0.458 13 Y N 4.615 124.903 120.300 -0.019 0.000 2.342 13 Y HA 0.313 4.863 4.550 -0.000 0.000 0.334 13 Y C 0.954 176.837 175.900 -0.030 0.000 1.067 13 Y CA -0.782 57.302 58.100 -0.027 0.000 1.128 13 Y CB 0.697 39.152 38.460 -0.008 0.000 1.200 13 Y HN 0.533 nan 8.280 nan 0.000 0.464 14 N N 1.600 120.373 118.700 0.122 0.000 2.699 14 N HA -0.150 4.589 4.740 -0.001 0.000 0.256 14 N C -2.724 172.802 175.510 0.027 0.000 0.993 14 N CA 0.246 53.335 53.050 0.064 0.000 0.759 14 N CB -0.983 37.557 38.487 0.088 0.000 0.906 14 N HN 0.434 nan 8.380 nan 0.000 0.541 15 P HA 0.096 nan 4.420 nan 0.000 0.271 15 P C 0.326 177.651 177.300 0.042 0.000 1.218 15 P CA -0.286 62.817 63.100 0.005 0.000 0.780 15 P CB 0.887 32.473 31.700 -0.190 0.000 0.901 16 V N 4.099 124.073 119.914 0.100 0.000 2.655 16 V HA 0.011 4.131 4.120 -0.001 0.000 0.300 16 V C 0.891 177.048 176.094 0.105 0.000 1.044 16 V CA 0.161 62.510 62.300 0.083 0.000 1.095 16 V CB 0.014 31.884 31.823 0.078 0.000 0.952 16 V HN 0.368 nan 8.190 nan 0.000 0.485 17 I N 6.773 127.380 120.570 0.062 0.000 2.336 17 I HA 0.385 4.554 4.170 -0.001 0.000 0.292 17 I C -1.625 174.533 176.117 0.067 0.000 0.991 17 I CA -2.457 58.878 61.300 0.059 0.000 1.227 17 I CB 1.268 39.282 38.000 0.023 0.000 1.366 17 I HN 0.530 nan 8.210 nan 0.000 0.466 18 P HA 0.215 nan 4.420 nan 0.000 0.271 18 P C -1.020 176.290 177.300 0.018 0.000 1.216 18 P CA -0.106 63.019 63.100 0.041 0.000 0.771 18 P CB 0.730 32.524 31.700 0.156 0.000 0.864 19 F N 3.806 123.626 119.950 -0.217 0.000 2.436 19 F HA 0.464 4.991 4.527 -0.001 0.000 0.340 19 F C -1.017 174.661 175.800 -0.202 0.000 1.113 19 F CA -0.676 57.231 58.000 -0.155 0.000 1.022 19 F CB 1.398 40.329 39.000 -0.115 0.000 1.128 19 F HN 0.072 nan 8.300 nan 0.000 0.466 20 V N 5.714 125.085 119.914 -0.905 0.000 2.488 20 V HA 0.719 4.838 4.120 -0.001 0.000 0.293 20 V C -0.090 175.471 176.094 -0.888 0.000 1.027 20 V CA -0.510 61.380 62.300 -0.684 0.000 0.862 20 V CB 1.078 32.755 31.823 -0.244 0.000 1.008 20 V HN 1.060 nan 8.190 nan 0.000 0.428 21 G N 1.851 110.166 108.800 -0.809 0.000 2.571 21 G HA2 0.595 4.555 3.960 -0.001 0.000 0.304 21 G HA3 0.595 4.555 3.960 -0.001 0.000 0.304 21 G C -0.544 174.332 174.900 -0.039 0.000 1.314 21 G CA -0.562 44.306 45.100 -0.387 0.000 0.975 21 G HN 0.452 nan 8.290 nan 0.000 0.485 22 T N 1.914 116.458 114.554 -0.016 0.000 2.870 22 T HA 0.223 4.572 4.350 -0.001 0.000 0.300 22 T C 0.825 175.532 174.700 0.012 0.000 0.989 22 T CA 0.297 62.400 62.100 0.005 0.000 1.139 22 T CB 0.465 69.321 68.868 -0.019 0.000 0.920 22 T HN 0.265 nan 8.240 nan 0.000 0.537 23 I N 6.578 127.149 120.570 0.003 0.000 2.471 23 I HA 0.138 4.308 4.170 -0.001 0.000 0.286 23 I C -0.952 175.049 176.117 -0.194 0.000 1.079 23 I CA -1.915 59.319 61.300 -0.110 0.000 1.398 23 I CB 1.121 39.141 38.000 0.034 0.000 1.403 23 I HN 0.494 nan 8.210 nan 0.000 0.530 24 P HA 0.035 nan 4.420 nan 0.000 0.242 24 P C -0.199 176.829 177.300 -0.453 0.000 1.197 24 P CA 0.890 63.828 63.100 -0.269 0.000 0.765 24 P CB 0.260 31.848 31.700 -0.185 0.000 0.936 25 D N -1.653 118.351 120.400 -0.659 0.000 2.671 25 D HA 0.101 4.741 4.640 -0.001 0.000 0.273 25 D C -1.197 174.827 176.300 -0.459 0.000 1.264 25 D CA -0.617 52.893 54.000 -0.817 0.000 0.788 25 D CB 1.199 41.007 40.800 -1.654 0.000 1.324 25 D HN -0.224 nan 8.370 nan 0.000 0.424 26 Q N 0.636 120.269 119.800 -0.277 0.000 2.392 26 Q HA 0.272 4.612 4.340 -0.001 0.000 0.262 26 Q C -0.097 175.951 176.000 0.080 0.000 1.003 26 Q CA -0.092 55.672 55.803 -0.066 0.000 0.888 26 Q CB 0.650 29.358 28.738 -0.049 0.000 1.260 26 Q HN 0.399 nan 8.270 nan 0.000 0.435 27 L N 4.592 125.906 121.223 0.151 0.000 2.480 27 L HA 0.180 4.520 4.340 -0.001 0.000 0.243 27 L C -0.417 176.537 176.870 0.141 0.000 1.315 27 L CA -0.492 54.487 54.840 0.232 0.000 1.231 27 L CB -0.307 41.910 42.059 0.264 0.000 1.444 27 L HN 0.567 nan 8.230 nan 0.000 0.409 28 D N 2.331 122.813 120.400 0.136 0.000 2.357 28 D HA 0.169 4.809 4.640 -0.001 0.000 0.242 28 D C -2.120 174.232 176.300 0.087 0.000 1.153 28 D CA -1.380 52.669 54.000 0.082 0.000 0.918 28 D CB 0.620 41.466 40.800 0.076 0.000 1.181 28 D HN 0.082 nan 8.370 nan 0.000 0.435 29 P HA 0.059 nan 4.420 nan 0.000 0.260 29 P C 0.819 178.155 177.300 0.060 0.000 1.172 29 P CA 0.881 64.008 63.100 0.045 0.000 0.760 29 P CB 0.418 32.132 31.700 0.025 0.000 0.773 30 G N 1.700 110.538 108.800 0.062 0.000 2.232 30 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.226 30 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.226 30 G C 0.329 175.272 174.900 0.071 0.000 0.996 30 G CA -0.081 45.055 45.100 0.060 0.000 0.626 30 G HN 0.577 nan 8.290 nan 0.000 0.509 31 T N 2.265 116.882 114.554 0.105 0.000 2.908 31 T HA 0.460 4.810 4.350 -0.001 0.000 0.301 31 T C 0.550 175.287 174.700 0.061 0.000 1.019 31 T CA 0.426 62.587 62.100 0.101 0.000 1.152 31 T CB 0.913 69.909 68.868 0.213 0.000 0.966 31 T HN 0.376 nan 8.240 nan 0.000 0.540 32 L N 4.061 125.269 121.223 -0.025 0.000 2.317 32 L HA 0.597 4.937 4.340 -0.001 0.000 0.281 32 L C -0.127 176.689 176.870 -0.089 0.000 1.024 32 L CA -0.871 53.948 54.840 -0.035 0.000 0.810 32 L CB 1.411 43.435 42.059 -0.057 0.000 1.240 32 L HN 0.515 nan 8.230 nan 0.000 0.427 33 I N 3.378 123.903 120.570 -0.076 0.000 2.382 33 I HA 0.375 4.545 4.170 -0.001 0.000 0.286 33 I C -0.684 175.300 176.117 -0.223 0.000 1.002 33 I CA -0.729 60.435 61.300 -0.226 0.000 1.135 33 I CB 2.058 39.991 38.000 -0.112 0.000 1.288 33 I HN 0.197 nan 8.210 nan 0.000 0.448 34 V N 7.663 127.392 119.914 -0.307 0.000 2.384 34 V HA 0.497 4.617 4.120 -0.001 0.000 0.287 34 V C -0.088 175.887 176.094 -0.199 0.000 1.020 34 V CA -0.393 61.793 62.300 -0.190 0.000 0.850 34 V CB 1.866 33.599 31.823 -0.151 0.000 0.987 34 V HN 0.494 nan 8.190 nan 0.000 0.436 35 I N 5.438 125.955 120.570 -0.089 0.000 2.439 35 I HA 0.547 4.716 4.170 -0.001 0.000 0.285 35 I C -0.100 176.047 176.117 0.050 0.000 1.021 35 I CA -0.535 60.737 61.300 -0.047 0.000 1.091 35 I CB 1.822 39.829 38.000 0.012 0.000 1.242 35 I HN 0.456 nan 8.210 nan 0.000 0.439 36 R N 4.127 124.589 120.500 -0.065 0.000 2.445 36 R HA 0.829 5.169 4.340 -0.001 0.000 0.308 36 R C -0.100 175.966 176.300 -0.390 0.000 0.961 36 R CA -0.586 55.427 56.100 -0.144 0.000 0.862 36 R CB 2.299 32.574 30.300 -0.042 0.000 1.144 36 R HN 0.853 nan 8.270 nan 0.000 0.447 37 G N 0.591 108.838 108.800 -0.923 0.000 2.619 37 G HA2 0.284 4.243 3.960 -0.001 0.000 0.305 37 G HA3 0.284 4.243 3.960 -0.001 0.000 0.305 37 G C -2.035 172.114 174.900 -1.251 0.000 1.330 37 G CA -0.425 43.902 45.100 -1.290 0.000 0.789 37 G HN 0.573 nan 8.290 nan 0.000 0.487 38 H N -1.649 116.921 119.070 -0.833 0.000 2.894 38 H HA 0.613 5.168 4.556 -0.001 0.000 0.367 38 H C -1.213 174.093 175.328 -0.036 0.000 1.144 38 H CA -0.538 55.344 56.048 -0.278 0.000 1.180 38 H CB 2.238 31.922 29.762 -0.129 0.000 1.758 38 H HN 0.378 nan 8.280 nan 0.000 0.541 39 V N 7.015 126.733 119.914 -0.327 0.000 2.406 39 V HA 0.303 4.422 4.120 -0.001 0.000 0.272 39 V C -1.990 173.900 176.094 -0.339 0.000 1.043 39 V CA -1.477 60.659 62.300 -0.273 0.000 0.915 39 V CB 0.902 32.563 31.823 -0.271 0.000 0.988 39 V HN 0.720 nan 8.190 nan 0.000 0.466 40 P HA 0.114 nan 4.420 nan 0.000 0.272 40 P C 0.890 178.131 177.300 -0.099 0.000 1.240 40 P CA -0.188 62.896 63.100 -0.026 0.000 0.791 40 P CB 0.824 32.521 31.700 -0.005 0.000 0.978 41 S N -0.040 115.641 115.700 -0.032 0.000 2.442 41 S HA -0.168 4.301 4.470 -0.001 0.000 0.236 41 S C 1.003 175.568 174.600 -0.058 0.000 1.007 41 S CA 1.281 59.453 58.200 -0.045 0.000 0.965 41 S CB -1.032 62.166 63.200 -0.003 0.000 0.773 41 S HN 0.595 nan 8.310 nan 0.000 0.504 42 D N 1.675 122.046 120.400 -0.048 0.000 2.358 42 D HA 0.372 5.011 4.640 -0.001 0.000 0.224 42 D C 0.314 176.585 176.300 -0.047 0.000 1.123 42 D CA -0.096 53.883 54.000 -0.034 0.000 0.833 42 D CB -0.266 40.527 40.800 -0.011 0.000 0.946 42 D HN 0.477 nan 8.370 nan 0.000 0.505 43 A N 0.390 123.140 122.820 -0.116 0.000 2.409 43 A HA 0.286 4.606 4.320 -0.001 0.000 0.262 43 A C 0.515 178.080 177.584 -0.032 0.000 1.113 43 A CA -0.401 51.562 52.037 -0.124 0.000 0.790 43 A CB 0.631 19.431 19.000 -0.333 0.000 1.046 43 A HN -0.032 nan 8.150 nan 0.000 0.496 44 D N 0.443 120.898 120.400 0.091 0.000 2.379 44 D HA 0.137 4.776 4.640 -0.001 0.000 0.218 44 D C 0.618 177.098 176.300 0.299 0.000 1.006 44 D CA 0.962 55.066 54.000 0.173 0.000 0.893 44 D CB 0.294 41.145 40.800 0.085 0.000 1.019 44 D HN 0.804 nan 8.370 nan 0.000 0.503 45 R N -0.641 120.023 120.500 0.273 0.000 2.753 45 R HA 0.471 4.810 4.340 -0.001 0.000 0.272 45 R C -1.492 174.950 176.300 0.237 0.000 1.034 45 R CA -0.966 55.246 56.100 0.187 0.000 0.869 45 R CB 0.636 30.914 30.300 -0.035 0.000 1.264 45 R HN -0.041 nan 8.270 nan 0.000 0.481 46 F N -0.794 119.143 119.950 -0.022 0.000 2.715 46 F HA 0.653 5.179 4.527 -0.001 0.000 0.318 46 F C -1.709 173.998 175.800 -0.155 0.000 1.141 46 F CA -1.003 56.968 58.000 -0.048 0.000 0.950 46 F CB 1.884 40.865 39.000 -0.031 0.000 1.374 46 F HN 0.800 nan 8.300 nan 0.000 0.477 47 Q N 1.021 120.873 119.800 0.088 0.000 2.418 47 Q HA 0.709 5.049 4.340 -0.001 0.000 0.282 47 Q C -2.402 173.682 176.000 0.139 0.000 1.044 47 Q CA -1.116 54.613 55.803 -0.123 0.000 0.813 47 Q CB 2.740 31.420 28.738 -0.097 0.000 1.428 47 Q HN 0.711 nan 8.270 nan 0.000 0.402 48 V N 2.177 122.098 119.914 0.012 0.000 2.378 48 V HA 0.388 4.508 4.120 -0.001 0.000 0.288 48 V C -1.204 174.874 176.094 -0.026 0.000 1.016 48 V CA -0.518 61.815 62.300 0.055 0.000 0.840 48 V CB 1.570 33.405 31.823 0.021 0.000 0.994 48 V HN 0.742 nan 8.190 nan 0.000 0.431 49 D N 4.790 125.262 120.400 0.119 0.000 2.391 49 D HA 0.515 5.155 4.640 -0.001 0.000 0.245 49 D C -0.467 175.921 176.300 0.145 0.000 1.069 49 D CA -0.206 53.888 54.000 0.157 0.000 0.831 49 D CB 2.357 43.366 40.800 0.348 0.000 1.204 49 D HN 0.328 nan 8.370 nan 0.000 0.503 50 L N 2.411 123.702 121.223 0.114 0.000 2.257 50 L HA 0.368 4.707 4.340 -0.001 0.000 0.290 50 L C 0.382 177.366 176.870 0.189 0.000 1.044 50 L CA -0.448 54.496 54.840 0.174 0.000 0.810 50 L CB 0.643 42.821 42.059 0.198 0.000 1.193 50 L HN 0.108 nan 8.230 nan 0.000 0.425 51 Q N 2.295 122.197 119.800 0.169 0.000 2.399 51 Q HA 0.302 4.641 4.340 -0.001 0.000 0.276 51 Q C -0.723 175.343 176.000 0.109 0.000 1.098 51 Q CA -0.708 55.174 55.803 0.133 0.000 0.827 51 Q CB 2.775 31.587 28.738 0.123 0.000 1.386 51 Q HN 0.506 nan 8.270 nan 0.000 0.443 52 N N 0.681 119.429 118.700 0.079 0.000 2.558 52 N HA 0.355 5.095 4.740 -0.001 0.000 0.233 52 N C -0.141 175.391 175.510 0.036 0.000 1.038 52 N CA 0.345 53.429 53.050 0.056 0.000 0.934 52 N CB 0.163 38.677 38.487 0.045 0.000 1.175 52 N HN 0.799 nan 8.380 nan 0.000 0.512 53 G N 1.636 110.457 108.800 0.036 0.000 2.693 53 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.226 53 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.226 53 G C 0.150 175.066 174.900 0.028 0.000 1.354 53 G CA -0.008 45.105 45.100 0.022 0.000 0.873 53 G HN 0.780 nan 8.290 nan 0.000 0.562 54 S N -1.808 113.902 115.700 0.016 0.000 2.937 54 S HA 0.606 5.076 4.470 -0.001 0.000 0.252 54 S C 0.580 175.189 174.600 0.015 0.000 1.022 54 S CA 1.128 59.341 58.200 0.022 0.000 1.079 54 S CB 0.633 63.836 63.200 0.005 0.000 1.035 54 S HN 1.897 nan 8.310 nan 0.000 0.594 55 S N 0.749 116.451 115.700 0.004 0.000 2.558 55 S HA 0.298 4.767 4.470 -0.001 0.000 0.288 55 S C 1.099 175.693 174.600 -0.009 0.000 1.318 55 S CA -0.237 57.959 58.200 -0.005 0.000 1.056 55 S CB 0.692 63.884 63.200 -0.013 0.000 0.853 55 S HN 0.322 nan 8.310 nan 0.000 0.505 56 V N 3.621 123.529 119.914 -0.010 0.000 2.922 56 V HA 0.281 4.401 4.120 -0.001 0.000 0.242 56 V C 0.503 176.581 176.094 -0.027 0.000 1.094 56 V CA 0.774 63.064 62.300 -0.017 0.000 1.106 56 V CB -0.111 31.709 31.823 -0.004 0.000 0.799 56 V HN 0.753 nan 8.190 nan 0.000 0.474 57 K N 2.479 122.866 120.400 -0.022 0.000 2.604 57 K HA 0.450 4.769 4.320 -0.001 0.000 0.247 57 K C -2.707 173.879 176.600 -0.023 0.000 0.956 57 K CA -2.080 54.192 56.287 -0.025 0.000 0.896 57 K CB 1.084 33.573 32.500 -0.018 0.000 1.131 57 K HN 0.116 nan 8.250 nan 0.000 0.440 58 P HA 0.195 nan 4.420 nan 0.000 0.272 58 P C -0.767 176.503 177.300 -0.051 0.000 1.230 58 P CA -0.535 62.539 63.100 -0.042 0.000 0.788 58 P CB 0.702 32.376 31.700 -0.044 0.000 0.949 59 R N 0.813 121.269 120.500 -0.073 0.000 2.537 59 R HA 0.379 4.718 4.340 -0.001 0.000 0.280 59 R C 0.061 176.307 176.300 -0.090 0.000 1.058 59 R CA -0.345 55.702 56.100 -0.088 0.000 1.057 59 R CB 0.117 30.340 30.300 -0.129 0.000 0.973 59 R HN 0.631 nan 8.270 nan 0.000 0.438 60 A N 4.219 127.001 122.820 -0.063 0.000 2.498 60 A HA 0.039 4.359 4.320 -0.001 0.000 0.239 60 A C -0.492 177.047 177.584 -0.074 0.000 1.068 60 A CA -0.248 51.762 52.037 -0.045 0.000 0.766 60 A CB 0.172 19.169 19.000 -0.005 0.000 1.003 60 A HN 0.790 nan 8.150 nan 0.000 0.497 61 D N 0.662 121.026 120.400 -0.059 0.000 2.472 61 D HA 0.286 4.926 4.640 -0.001 0.000 0.237 61 D C -0.292 175.993 176.300 -0.026 0.000 1.141 61 D CA 0.543 54.501 54.000 -0.070 0.000 0.875 61 D CB 0.826 41.611 40.800 -0.026 0.000 1.192 61 D HN 0.133 nan 8.370 nan 0.000 0.450 62 V N 2.817 122.701 119.914 -0.050 0.000 2.293 62 V HA 0.300 4.419 4.120 -0.001 0.000 0.275 62 V C 1.229 177.414 176.094 0.153 0.000 1.021 62 V CA -0.505 61.829 62.300 0.055 0.000 0.815 62 V CB 0.999 32.845 31.823 0.039 0.000 1.025 62 V HN 0.697 nan 8.190 nan 0.000 0.448 63 A N 4.669 127.619 122.820 0.217 0.000 1.908 63 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 63 A C 0.708 178.570 177.584 0.462 0.000 1.181 63 A CA 1.760 53.997 52.037 0.335 0.000 0.627 63 A CB -0.071 19.153 19.000 0.374 0.000 0.818 63 A HN 0.685 nan 8.150 nan 0.000 0.445 64 F N -0.409 119.606 119.950 0.108 0.000 2.671 64 F HA 0.495 5.022 4.527 -0.000 0.000 0.332 64 F C -0.949 174.826 175.800 -0.042 0.000 1.189 64 F CA -1.825 56.098 58.000 -0.129 0.000 0.988 64 F CB 0.882 39.519 39.000 -0.605 0.000 1.258 64 F HN 0.238 nan 8.300 nan 0.000 0.471 65 H N 6.332 125.249 119.070 -0.256 0.000 2.556 65 H HA 0.430 4.985 4.556 -0.001 0.000 0.310 65 H C -1.773 173.173 175.328 -0.636 0.000 1.057 65 H CA -0.472 55.400 56.048 -0.293 0.000 1.264 65 H CB 0.792 30.578 29.762 0.040 0.000 1.404 65 H HN 0.488 nan 8.280 nan 0.000 0.462 66 F N 5.910 125.192 119.950 -1.113 0.000 2.382 66 F HA 0.320 4.846 4.527 -0.001 0.000 0.361 66 F C -1.043 174.183 175.800 -0.957 0.000 1.109 66 F CA -0.774 56.592 58.000 -1.056 0.000 1.031 66 F CB 0.615 38.978 39.000 -1.061 0.000 1.234 66 F HN 0.599 nan 8.300 nan 0.000 0.445 67 N N 7.663 125.575 118.700 -1.313 0.000 2.716 67 N HA 0.437 5.176 4.740 -0.001 0.000 0.253 67 N C -3.165 171.666 175.510 -1.131 0.000 1.170 67 N CA -2.347 50.007 53.050 -1.161 0.000 0.807 67 N CB 1.328 39.182 38.487 -1.055 0.000 1.183 67 N HN 0.126 nan 8.380 nan 0.000 0.524 68 P HA 0.183 nan 4.420 nan 0.000 0.268 68 P C -0.710 175.920 177.300 -1.116 0.000 1.204 68 P CA 0.218 62.504 63.100 -1.357 0.000 0.768 68 P CB 0.616 31.200 31.700 -1.860 0.000 0.842 69 R N 2.252 122.155 120.500 -0.996 0.000 2.686 69 R HA 0.472 4.811 4.340 -0.001 0.000 0.286 69 R C -0.221 175.592 176.300 -0.812 0.000 0.969 69 R CA -0.547 55.130 56.100 -0.706 0.000 0.898 69 R CB 1.255 31.312 30.300 -0.406 0.000 1.183 69 R HN 0.388 nan 8.270 nan 0.000 0.456 70 F N -0.063 119.824 119.950 -0.105 0.000 2.682 70 F HA 0.253 4.779 4.527 -0.000 0.000 0.308 70 F C 0.998 176.782 175.800 -0.027 0.000 1.093 70 F CA -0.255 57.716 58.000 -0.048 0.000 1.244 70 F CB 0.489 39.475 39.000 -0.024 0.000 1.052 70 F HN 0.093 nan 8.300 nan 0.000 0.573 71 K N 1.772 122.215 120.400 0.072 0.000 2.401 71 K HA 0.146 4.465 4.320 -0.001 0.000 0.278 71 K C 0.808 177.427 176.600 0.031 0.000 1.018 71 K CA 0.337 56.653 56.287 0.048 0.000 0.981 71 K CB 0.542 33.053 32.500 0.017 0.000 0.933 71 K HN 0.300 nan 8.250 nan 0.000 0.477 72 R N 0.512 121.034 120.500 0.037 0.000 3.869 72 R HA -0.320 4.020 4.340 -0.001 0.000 0.424 72 R C 1.046 177.370 176.300 0.040 0.000 0.241 72 R CA 1.784 57.902 56.100 0.030 0.000 1.351 72 R CB -1.683 28.627 30.300 0.017 0.000 0.979 72 R HN 0.726 nan 8.270 nan 0.000 0.572 73 A N 1.462 124.301 122.820 0.032 0.000 2.275 73 A HA 0.430 4.750 4.320 -0.001 0.000 0.212 73 A C 0.872 178.475 177.584 0.032 0.000 1.201 73 A CA 1.379 53.439 52.037 0.038 0.000 0.843 73 A CB -0.040 18.978 19.000 0.030 0.000 0.873 73 A HN 1.340 nan 8.150 nan 0.000 0.492 74 G N -1.652 107.150 108.800 0.004 0.000 2.795 74 G HA2 0.121 4.080 3.960 -0.001 0.000 0.664 74 G HA3 0.121 4.080 3.960 -0.001 0.000 0.664 74 G C -0.106 174.731 174.900 -0.105 0.000 1.381 74 G CA -0.317 44.728 45.100 -0.092 0.000 0.853 74 G HN 2.260 nan 8.290 nan 0.000 0.545 75 C N -1.602 117.537 119.300 -0.268 0.000 3.249 75 C HA 0.802 5.261 4.460 -0.001 0.000 0.350 75 C C -0.603 174.106 174.990 -0.468 0.000 1.431 75 C CA -1.106 57.720 59.018 -0.320 0.000 1.209 75 C CB 0.809 28.325 27.740 -0.373 0.000 1.546 75 C HN 1.336 nan 8.230 nan 0.000 0.450 76 I N 1.571 121.848 120.570 -0.488 0.000 2.447 76 I HA 0.543 4.713 4.170 -0.001 0.000 0.287 76 I C -0.544 175.245 176.117 -0.547 0.000 1.023 76 I CA -0.608 60.322 61.300 -0.616 0.000 1.083 76 I CB 1.884 39.515 38.000 -0.615 0.000 1.245 76 I HN 0.577 nan 8.210 nan 0.000 0.434 77 V N 5.447 125.019 119.914 -0.570 0.000 2.383 77 V HA 0.317 4.436 4.120 -0.001 0.000 0.275 77 V C -0.187 175.660 176.094 -0.411 0.000 1.036 77 V CA -0.333 61.715 62.300 -0.419 0.000 0.889 77 V CB 1.263 32.864 31.823 -0.369 0.000 0.985 77 V HN 0.805 nan 8.190 nan 0.000 0.459 78 C N 5.201 124.375 119.300 -0.210 0.000 2.411 78 C HA 0.802 5.261 4.460 -0.001 0.000 0.330 78 C C 0.287 175.321 174.990 0.074 0.000 1.224 78 C CA -0.459 58.473 59.018 -0.143 0.000 1.770 78 C CB 1.273 29.015 27.740 0.005 0.000 2.297 78 C HN 0.969 nan 8.230 nan 0.000 0.507 79 N N -0.292 118.461 118.700 0.089 0.000 3.339 79 N HA 0.529 5.268 4.740 -0.001 0.000 0.275 79 N C -1.678 174.127 175.510 0.493 0.000 1.514 79 N CA -0.221 53.047 53.050 0.363 0.000 0.879 79 N CB 2.044 40.664 38.487 0.222 0.000 1.557 79 N HN 0.611 nan 8.380 nan 0.000 0.524 80 T N 0.929 115.829 114.554 0.577 0.000 2.916 80 T HA 0.543 4.892 4.350 -0.001 0.000 0.298 80 T C -1.228 173.603 174.700 0.219 0.000 1.031 80 T CA -0.357 61.998 62.100 0.425 0.000 0.993 80 T CB 1.435 70.545 68.868 0.403 0.000 1.045 80 T HN 0.360 nan 8.240 nan 0.000 0.454 81 L N 4.475 125.605 121.223 -0.156 0.000 2.298 81 L HA 0.713 5.053 4.340 -0.001 0.000 0.284 81 L C -1.390 175.311 176.870 -0.282 0.000 1.013 81 L CA -0.338 54.135 54.840 -0.612 0.000 0.824 81 L CB 0.416 41.750 42.059 -1.209 0.000 1.221 81 L HN 0.632 nan 8.230 nan 0.000 0.418 82 I N 5.423 125.867 120.570 -0.210 0.000 2.466 82 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 82 I C -0.198 175.843 176.117 -0.128 0.000 1.026 82 I CA -0.738 60.495 61.300 -0.112 0.000 1.078 82 I CB 1.503 39.483 38.000 -0.034 0.000 1.249 82 I HN 0.631 nan 8.210 nan 0.000 0.429 83 N N 5.515 124.149 118.700 -0.111 0.000 2.735 83 N HA -0.218 4.522 4.740 -0.001 0.000 0.248 83 N C -0.102 175.331 175.510 -0.128 0.000 1.083 83 N CA 1.325 54.318 53.050 -0.095 0.000 0.703 83 N CB -0.941 37.510 38.487 -0.061 0.000 1.005 83 N HN 0.845 nan 8.380 nan 0.000 0.550 84 E N -2.614 117.468 120.200 -0.196 0.000 3.070 84 E HA -0.262 4.088 4.350 -0.001 0.000 0.285 84 E C -0.701 175.739 176.600 -0.268 0.000 0.972 84 E CA 1.038 57.293 56.400 -0.242 0.000 0.915 84 E CB -0.978 28.631 29.700 -0.151 0.000 1.466 84 E HN 0.560 nan 8.360 nan 0.000 0.432 85 K N 0.126 120.354 120.400 -0.286 0.000 2.471 85 K HA 0.355 4.674 4.320 -0.001 0.000 0.252 85 K C -0.808 175.652 176.600 -0.233 0.000 0.938 85 K CA -0.605 55.566 56.287 -0.194 0.000 0.796 85 K CB 1.055 33.509 32.500 -0.077 0.000 1.161 85 K HN -0.002 nan 8.250 nan 0.000 0.425 86 W N 1.586 122.865 121.300 -0.034 0.000 2.216 86 W HA 0.217 4.876 4.660 -0.001 0.000 0.326 86 W C 1.175 177.696 176.519 0.003 0.000 1.319 86 W CA -0.092 57.234 57.345 -0.032 0.000 1.213 86 W CB 0.756 30.179 29.460 -0.062 0.000 1.171 86 W HN 0.766 nan 8.180 nan 0.000 0.557 87 G N 1.923 110.914 108.800 0.319 0.000 2.546 87 G HA2 0.327 4.286 3.960 -0.001 0.000 0.239 87 G HA3 0.327 4.286 3.960 -0.001 0.000 0.239 87 G C -0.761 174.257 174.900 0.197 0.000 1.476 87 G CA -0.887 44.342 45.100 0.214 0.000 1.064 87 G HN 0.321 nan 8.290 nan 0.000 0.561 88 R N 0.891 121.485 120.500 0.157 0.000 2.267 88 R HA 0.295 4.635 4.340 -0.001 0.000 0.319 88 R C 0.188 176.570 176.300 0.136 0.000 1.067 88 R CA -0.018 56.153 56.100 0.117 0.000 0.936 88 R CB 0.464 30.815 30.300 0.085 0.000 1.006 88 R HN 0.511 nan 8.270 nan 0.000 0.452 89 E N 2.350 122.602 120.200 0.087 0.000 2.392 89 E HA 0.003 4.353 4.350 -0.001 0.000 0.264 89 E C -0.522 176.124 176.600 0.077 0.000 1.024 89 E CA 0.242 56.680 56.400 0.064 0.000 0.903 89 E CB 0.740 30.424 29.700 -0.027 0.000 0.963 89 E HN 0.425 nan 8.360 nan 0.000 0.432 90 E N 3.156 123.427 120.200 0.117 0.000 2.114 90 E HA 0.309 4.659 4.350 -0.001 0.000 0.266 90 E C -0.578 176.012 176.600 -0.015 0.000 0.896 90 E CA -0.259 56.198 56.400 0.095 0.000 0.750 90 E CB 1.097 30.923 29.700 0.210 0.000 1.121 90 E HN 0.323 nan 8.360 nan 0.000 0.413 91 I N 2.317 122.819 120.570 -0.113 0.000 2.354 91 I HA 0.204 4.373 4.170 -0.001 0.000 0.292 91 I C -0.028 175.844 176.117 -0.408 0.000 0.989 91 I CA -0.493 60.606 61.300 -0.335 0.000 1.188 91 I CB 1.741 39.450 38.000 -0.485 0.000 1.342 91 I HN 0.301 nan 8.210 nan 0.000 0.457 92 T N 5.827 120.135 114.554 -0.411 0.000 2.770 92 T HA 0.274 4.624 4.350 -0.001 0.000 0.297 92 T C 0.418 174.887 174.700 -0.384 0.000 0.997 92 T CA -0.144 61.792 62.100 -0.274 0.000 0.949 92 T CB 0.482 69.267 68.868 -0.138 0.000 0.941 92 T HN 0.328 nan 8.240 nan 0.000 0.457 93 Y N 0.647 120.912 120.300 -0.058 0.000 2.490 93 Y HA 0.112 4.661 4.550 -0.001 0.000 0.285 93 Y C 1.610 177.478 175.900 -0.054 0.000 1.117 93 Y CA -0.162 57.899 58.100 -0.064 0.000 1.262 93 Y CB 0.263 38.694 38.460 -0.048 0.000 1.043 93 Y HN 0.469 nan 8.280 nan 0.000 0.553 94 D N 0.956 121.403 120.400 0.078 0.000 2.470 94 D HA 0.010 4.650 4.640 -0.001 0.000 0.226 94 D C -0.442 175.849 176.300 -0.014 0.000 1.196 94 D CA 0.334 54.355 54.000 0.035 0.000 0.979 94 D CB 0.021 40.840 40.800 0.031 0.000 1.059 94 D HN -0.052 nan 8.370 nan 0.000 0.515 95 T N 3.142 117.686 114.554 -0.017 0.000 2.795 95 T HA 0.417 4.766 4.350 -0.001 0.000 0.282 95 T C -1.472 173.204 174.700 -0.040 0.000 0.980 95 T CA -1.641 60.439 62.100 -0.033 0.000 1.012 95 T CB 1.468 70.310 68.868 -0.043 0.000 0.936 95 T HN 0.213 nan 8.240 nan 0.000 0.457 96 P HA 0.203 nan 4.420 nan 0.000 0.245 96 P C -0.078 177.119 177.300 -0.172 0.000 1.203 96 P CA -0.017 62.962 63.100 -0.201 0.000 0.792 96 P CB 0.114 31.603 31.700 -0.351 0.000 0.997 97 F N 1.261 121.243 119.950 0.053 0.000 2.389 97 F HA 0.392 4.918 4.527 -0.001 0.000 0.337 97 F C 1.200 177.178 175.800 0.296 0.000 1.112 97 F CA 0.207 58.319 58.000 0.186 0.000 1.192 97 F CB 0.775 39.878 39.000 0.171 0.000 1.185 97 F HN -0.354 nan 8.300 nan 0.000 0.552 98 K N 1.871 122.586 120.400 0.526 0.000 2.542 98 K HA 0.329 4.649 4.320 -0.001 0.000 0.259 98 K C -0.892 175.759 176.600 0.086 0.000 0.932 98 K CA -1.132 55.352 56.287 0.329 0.000 0.820 98 K CB 2.552 35.156 32.500 0.173 0.000 1.345 98 K HN 0.543 nan 8.250 nan 0.000 0.432 99 R N 1.936 122.380 120.500 -0.093 0.000 2.583 99 R HA -0.082 4.258 4.340 -0.001 0.000 0.274 99 R C -0.111 176.109 176.300 -0.133 0.000 0.998 99 R CA 0.865 56.818 56.100 -0.245 0.000 1.081 99 R CB 0.002 30.189 30.300 -0.189 0.000 0.940 99 R HN 0.771 nan 8.270 nan 0.000 0.413 100 E N -0.389 119.686 120.200 -0.208 0.000 3.496 100 E HA -0.241 4.108 4.350 -0.001 0.000 0.300 100 E C -0.728 175.815 176.600 -0.095 0.000 0.877 100 E CA 1.110 57.452 56.400 -0.097 0.000 1.050 100 E CB -0.647 29.084 29.700 0.051 0.000 1.532 100 E HN 0.555 nan 8.360 nan 0.000 0.447 101 K N 0.760 121.028 120.400 -0.220 0.000 2.203 101 K HA 0.505 4.825 4.320 -0.001 0.000 0.251 101 K C -0.109 176.467 176.600 -0.039 0.000 0.944 101 K CA -0.566 55.708 56.287 -0.022 0.000 0.829 101 K CB 1.880 34.426 32.500 0.077 0.000 1.125 101 K HN -0.140 nan 8.250 nan 0.000 0.430 102 S N 1.777 117.580 115.700 0.171 0.000 2.592 102 S HA 0.465 4.935 4.470 -0.001 0.000 0.271 102 S C -0.429 174.258 174.600 0.144 0.000 1.326 102 S CA -0.564 57.724 58.200 0.147 0.000 1.024 102 S CB 0.057 63.344 63.200 0.146 0.000 0.921 102 S HN 0.472 nan 8.310 nan 0.000 0.527 103 F N -0.644 119.386 119.950 0.132 0.000 2.643 103 F HA 0.755 5.281 4.527 -0.001 0.000 0.314 103 F C -0.721 175.139 175.800 0.099 0.000 1.096 103 F CA -1.179 56.890 58.000 0.115 0.000 0.953 103 F CB 1.407 40.559 39.000 0.253 0.000 1.345 103 F HN 0.514 nan 8.300 nan 0.000 0.468 104 E N 2.440 122.834 120.200 0.323 0.000 2.241 104 E HA 0.545 4.894 4.350 -0.001 0.000 0.263 104 E C -1.821 174.944 176.600 0.275 0.000 0.882 104 E CA -0.636 55.909 56.400 0.242 0.000 0.769 104 E CB 1.748 31.504 29.700 0.093 0.000 1.185 104 E HN 0.779 nan 8.360 nan 0.000 0.415 105 I N 4.233 124.983 120.570 0.299 0.000 2.336 105 I HA 0.277 4.446 4.170 -0.001 0.000 0.292 105 I C -0.617 175.514 176.117 0.023 0.000 0.991 105 I CA -0.995 60.392 61.300 0.145 0.000 1.227 105 I CB 1.790 39.861 38.000 0.118 0.000 1.366 105 I HN 0.292 nan 8.210 nan 0.000 0.466 106 V N 7.738 127.647 119.914 -0.010 0.000 2.350 106 V HA 0.391 4.511 4.120 -0.001 0.000 0.285 106 V C 0.091 176.170 176.094 -0.025 0.000 1.014 106 V CA -0.425 61.861 62.300 -0.023 0.000 0.831 106 V CB 1.313 33.137 31.823 0.002 0.000 1.000 106 V HN 0.483 nan 8.190 nan 0.000 0.433 107 I N 5.658 126.209 120.570 -0.031 0.000 2.297 107 I HA 0.402 4.572 4.170 -0.001 0.000 0.291 107 I C 0.070 176.251 176.117 0.106 0.000 1.033 107 I CA -0.003 61.321 61.300 0.040 0.000 1.253 107 I CB 1.184 39.210 38.000 0.043 0.000 1.396 107 I HN 0.566 nan 8.210 nan 0.000 0.476 108 M N 7.461 127.142 119.600 0.136 0.000 2.180 108 M HA 0.414 4.894 4.480 -0.001 0.000 0.350 108 M C -1.141 175.272 176.300 0.187 0.000 1.125 108 M CA -0.566 54.813 55.300 0.133 0.000 1.031 108 M CB 1.223 33.877 32.600 0.089 0.000 1.623 108 M HN 0.273 nan 8.290 nan 0.000 0.451 109 V N 7.015 127.038 119.914 0.181 0.000 2.385 109 V HA 0.383 4.502 4.120 -0.001 0.000 0.269 109 V C 0.068 176.188 176.094 0.044 0.000 1.043 109 V CA -0.420 61.959 62.300 0.132 0.000 0.906 109 V CB 0.664 32.605 31.823 0.197 0.000 0.995 109 V HN 0.836 nan 8.190 nan 0.000 0.467 110 L N 3.299 124.511 121.223 -0.019 0.000 2.299 110 L HA 0.551 4.890 4.340 -0.001 0.000 0.268 110 L C 1.438 178.333 176.870 0.040 0.000 1.012 110 L CA -0.928 53.912 54.840 -0.001 0.000 0.816 110 L CB 1.250 43.292 42.059 -0.029 0.000 1.355 110 L HN 0.481 nan 8.230 nan 0.000 0.457 111 K N 0.766 121.179 120.400 0.023 0.000 2.063 111 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 111 K C 1.076 177.737 176.600 0.101 0.000 1.048 111 K CA 2.334 58.639 56.287 0.030 0.000 0.928 111 K CB -0.030 32.473 32.500 0.006 0.000 0.713 111 K HN 0.721 nan 8.250 nan 0.000 0.442 112 D N -0.676 119.749 120.400 0.043 0.000 2.392 112 D HA 0.052 4.692 4.640 -0.001 0.000 0.206 112 D C -0.027 176.131 176.300 -0.237 0.000 1.046 112 D CA 0.217 54.223 54.000 0.011 0.000 0.865 112 D CB 0.086 40.864 40.800 -0.036 0.000 0.969 112 D HN 0.406 nan 8.370 nan 0.000 0.509 113 K N -0.860 119.245 120.400 -0.492 0.000 2.579 113 K HA 0.420 4.739 4.320 -0.001 0.000 0.284 113 K C -1.523 174.630 176.600 -0.745 0.000 0.990 113 K CA -0.900 54.960 56.287 -0.711 0.000 0.880 113 K CB 0.785 33.116 32.500 -0.282 0.000 1.488 113 K HN -0.215 nan 8.250 nan 0.000 0.425 114 F N 1.161 120.838 119.950 -0.454 0.000 2.384 114 F HA 0.301 4.828 4.527 0.000 0.000 0.338 114 F C 0.471 176.197 175.800 -0.124 0.000 1.103 114 F CA -0.144 57.697 58.000 -0.266 0.000 1.157 114 F CB 1.610 40.285 39.000 -0.541 0.000 1.167 114 F HN 0.493 nan 8.300 nan 0.000 0.529 115 Q N 2.532 122.427 119.800 0.159 0.000 2.325 115 Q HA 0.623 4.962 4.340 -0.001 0.000 0.270 115 Q C -1.982 174.126 176.000 0.181 0.000 1.020 115 Q CA -0.598 55.313 55.803 0.180 0.000 0.785 115 Q CB 1.834 30.652 28.738 0.134 0.000 1.259 115 Q HN 0.572 nan 8.270 nan 0.000 0.452 116 V N 2.595 122.613 119.914 0.173 0.000 2.448 116 V HA 0.794 4.913 4.120 -0.001 0.000 0.295 116 V C -0.477 175.634 176.094 0.030 0.000 1.025 116 V CA -0.668 61.679 62.300 0.077 0.000 0.859 116 V CB 1.340 33.196 31.823 0.055 0.000 0.988 116 V HN 0.850 nan 8.190 nan 0.000 0.431 117 A N 4.655 127.495 122.820 0.033 0.000 2.337 117 A HA 0.914 5.234 4.320 -0.001 0.000 0.329 117 A C -0.839 176.744 177.584 -0.001 0.000 1.146 117 A CA -0.573 51.474 52.037 0.017 0.000 0.800 117 A CB 1.642 20.678 19.000 0.059 0.000 1.220 117 A HN 0.681 nan 8.150 nan 0.000 0.472 118 V N 2.708 122.603 119.914 -0.031 0.000 2.540 118 V HA 0.343 4.463 4.120 -0.001 0.000 0.302 118 V C -0.254 175.807 176.094 -0.055 0.000 1.035 118 V CA -0.818 61.446 62.300 -0.059 0.000 0.873 118 V CB 1.416 33.100 31.823 -0.231 0.000 0.992 118 V HN 0.987 nan 8.190 nan 0.000 0.428 119 N N 3.477 122.174 118.700 -0.006 0.000 2.727 119 N HA -0.212 4.528 4.740 -0.001 0.000 0.249 119 N C 1.120 176.631 175.510 0.003 0.000 1.048 119 N CA 1.598 54.651 53.050 0.004 0.000 0.714 119 N CB -1.167 37.312 38.487 -0.015 0.000 0.959 119 N HN 1.640 nan 8.380 nan 0.000 0.544 120 G N -1.228 107.579 108.800 0.012 0.000 2.162 120 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.260 120 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.260 120 G C -0.061 174.853 174.900 0.023 0.000 0.976 120 G CA 0.850 45.960 45.100 0.018 0.000 0.655 120 G HN 0.745 nan 8.290 nan 0.000 0.533 121 K N 0.018 120.427 120.400 0.016 0.000 2.397 121 K HA 0.505 4.825 4.320 -0.001 0.000 0.253 121 K C 0.032 176.655 176.600 0.038 0.000 0.932 121 K CA -0.982 55.323 56.287 0.030 0.000 0.795 121 K CB 1.002 33.506 32.500 0.007 0.000 1.159 121 K HN 0.257 nan 8.250 nan 0.000 0.424 122 H N 2.067 121.146 119.070 0.015 0.000 3.034 122 H HA 0.009 4.564 4.556 -0.001 0.000 0.324 122 H C -0.170 175.178 175.328 0.032 0.000 1.015 122 H CA 1.339 57.403 56.048 0.026 0.000 1.429 122 H CB 0.946 30.723 29.762 0.026 0.000 1.429 122 H HN 0.691 nan 8.280 nan 0.000 0.585 123 T N 4.731 118.858 114.554 -0.712 0.000 3.114 123 T HA 0.200 4.550 4.350 -0.001 0.000 0.240 123 T C -0.543 173.903 174.700 -0.423 0.000 0.983 123 T CA 0.703 62.561 62.100 -0.403 0.000 1.151 123 T CB 0.257 69.047 68.868 -0.129 0.000 0.974 123 T HN 0.537 nan 8.240 nan 0.000 0.442 124 L N -0.979 120.005 121.223 -0.399 0.000 2.671 124 L HA 0.730 5.069 4.340 -0.001 0.000 0.259 124 L C -1.939 175.032 176.870 0.168 0.000 1.021 124 L CA -1.205 53.611 54.840 -0.039 0.000 0.871 124 L CB 1.288 43.412 42.059 0.108 0.000 1.472 124 L HN -0.076 nan 8.230 nan 0.000 0.410 125 L N 1.100 122.461 121.223 0.229 0.000 2.334 125 L HA 0.621 4.960 4.340 -0.001 0.000 0.273 125 L C -1.519 175.479 176.870 0.212 0.000 1.013 125 L CA -0.696 54.265 54.840 0.202 0.000 0.816 125 L CB 2.021 44.163 42.059 0.138 0.000 1.278 125 L HN 0.740 nan 8.230 nan 0.000 0.431 126 Y N 0.763 121.052 120.300 -0.019 0.000 2.315 126 Y HA 0.541 5.091 4.550 0.000 0.000 0.324 126 Y C 0.357 176.173 175.900 -0.139 0.000 1.062 126 Y CA -0.755 57.317 58.100 -0.047 0.000 1.159 126 Y CB 1.745 40.133 38.460 -0.121 0.000 1.145 126 Y HN 0.596 nan 8.280 nan 0.000 0.442 127 G N 4.515 113.081 108.800 -0.390 0.000 2.441 127 G HA2 0.098 4.058 3.960 -0.001 0.000 0.243 127 G HA3 0.098 4.058 3.960 -0.001 0.000 0.243 127 G C -0.526 174.177 174.900 -0.328 0.000 1.281 127 G CA -0.350 44.535 45.100 -0.359 0.000 0.854 127 G HN 0.714 nan 8.290 nan 0.000 0.560 128 H N 1.202 120.209 119.070 -0.105 0.000 2.928 128 H HA 0.113 4.668 4.556 -0.001 0.000 0.338 128 H C 1.065 176.403 175.328 0.017 0.000 1.047 128 H CA 0.472 56.516 56.048 -0.006 0.000 1.435 128 H CB 1.439 31.152 29.762 -0.082 0.000 1.428 128 H HN 0.617 nan 8.280 nan 0.000 0.590 129 R N 1.938 122.592 120.500 0.257 0.000 2.194 129 R HA 0.301 4.641 4.340 -0.001 0.000 0.194 129 R C 0.360 176.755 176.300 0.159 0.000 0.985 129 R CA 0.189 56.392 56.100 0.172 0.000 1.104 129 R CB 0.865 31.282 30.300 0.194 0.000 1.092 129 R HN 0.396 nan 8.270 nan 0.000 0.555 130 I N 1.288 121.980 120.570 0.203 0.000 2.392 130 I HA 0.243 4.412 4.170 -0.001 0.000 0.295 130 I C 0.571 176.744 176.117 0.095 0.000 0.985 130 I CA -0.796 60.588 61.300 0.140 0.000 1.221 130 I CB 1.733 39.829 38.000 0.160 0.000 1.366 130 I HN 0.105 nan 8.210 nan 0.000 0.467 131 G N 6.495 115.308 108.800 0.023 0.000 2.225 131 G HA2 0.075 4.034 3.960 -0.001 0.000 0.245 131 G HA3 0.075 4.034 3.960 -0.001 0.000 0.245 131 G C -1.371 173.479 174.900 -0.083 0.000 1.249 131 G CA -0.692 44.369 45.100 -0.065 0.000 0.919 131 G HN 0.506 nan 8.290 nan 0.000 0.486 132 P HA -0.122 nan 4.420 nan 0.000 0.225 132 P C 1.461 178.745 177.300 -0.027 0.000 1.148 132 P CA 0.930 63.943 63.100 -0.146 0.000 0.779 132 P CB 0.330 31.774 31.700 -0.426 0.000 0.780 133 E N 1.101 121.270 120.200 -0.052 0.000 2.338 133 E HA -0.165 4.185 4.350 -0.001 0.000 0.197 133 E C 1.256 177.864 176.600 0.012 0.000 1.007 133 E CA 0.988 57.380 56.400 -0.014 0.000 0.849 133 E CB -0.570 29.114 29.700 -0.028 0.000 0.774 133 E HN 0.189 nan 8.360 nan 0.000 0.506 134 K N 0.711 121.126 120.400 0.025 0.000 2.432 134 K HA 0.172 4.492 4.320 -0.001 0.000 0.196 134 K C 0.862 177.502 176.600 0.068 0.000 1.038 134 K CA 0.085 56.396 56.287 0.040 0.000 0.986 134 K CB 0.182 32.708 32.500 0.044 0.000 0.782 134 K HN 0.277 nan 8.250 nan 0.000 0.485 135 I N 2.899 123.528 120.570 0.098 0.000 2.396 135 I HA -0.042 4.127 4.170 -0.001 0.000 0.289 135 I C 0.588 176.767 176.117 0.104 0.000 1.056 135 I CA 0.014 61.394 61.300 0.134 0.000 1.365 135 I CB 0.767 38.895 38.000 0.214 0.000 1.407 135 I HN 0.063 nan 8.210 nan 0.000 0.509 136 D N 1.986 122.439 120.400 0.088 0.000 2.525 136 D HA 0.087 4.726 4.640 -0.001 0.000 0.231 136 D C 0.006 176.348 176.300 0.071 0.000 1.216 136 D CA -0.020 54.017 54.000 0.062 0.000 0.813 136 D CB 0.618 41.434 40.800 0.026 0.000 1.108 136 D HN 0.289 nan 8.370 nan 0.000 0.524 137 T N 0.868 115.484 114.554 0.104 0.000 2.916 137 T HA 0.494 4.844 4.350 -0.001 0.000 0.298 137 T C -1.463 173.332 174.700 0.159 0.000 1.031 137 T CA -0.671 61.491 62.100 0.102 0.000 0.993 137 T CB 2.185 71.094 68.868 0.068 0.000 1.045 137 T HN 0.081 nan 8.240 nan 0.000 0.454 138 L N 2.909 124.248 121.223 0.194 0.000 2.296 138 L HA 0.848 5.187 4.340 -0.001 0.000 0.286 138 L C 0.036 177.033 176.870 0.211 0.000 1.023 138 L CA -0.008 54.988 54.840 0.261 0.000 0.812 138 L CB 0.886 43.191 42.059 0.410 0.000 1.223 138 L HN 0.769 nan 8.230 nan 0.000 0.421 139 G N 6.038 114.942 108.800 0.172 0.000 2.461 139 G HA2 0.681 4.641 3.960 -0.001 0.000 0.323 139 G HA3 0.681 4.641 3.960 -0.001 0.000 0.323 139 G C -1.198 173.632 174.900 -0.116 0.000 1.229 139 G CA -0.470 44.620 45.100 -0.016 0.000 0.941 139 G HN 0.603 nan 8.290 nan 0.000 0.477 140 I N 1.574 121.926 120.570 -0.363 0.000 2.447 140 I HA 0.413 4.583 4.170 -0.001 0.000 0.287 140 I C -1.183 174.686 176.117 -0.413 0.000 1.023 140 I CA -0.743 60.449 61.300 -0.181 0.000 1.083 140 I CB 1.904 39.906 38.000 0.003 0.000 1.245 140 I HN 0.416 nan 8.210 nan 0.000 0.434 141 Y N 3.350 123.754 120.300 0.172 0.000 2.576 141 Y HA 0.851 5.400 4.550 -0.001 0.000 0.346 141 Y C 0.726 176.718 175.900 0.153 0.000 1.018 141 Y CA -0.596 57.589 58.100 0.141 0.000 1.050 141 Y CB 2.030 40.565 38.460 0.124 0.000 1.280 141 Y HN 0.796 nan 8.280 nan 0.000 0.474 142 G N 1.128 110.098 108.800 0.284 0.000 2.512 142 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.210 142 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.210 142 G C -1.292 173.698 174.900 0.149 0.000 1.295 142 G CA -1.110 44.117 45.100 0.211 0.000 0.934 142 G HN 0.515 nan 8.290 nan 0.000 0.554 143 K N 0.233 120.718 120.400 0.142 0.000 2.206 143 K HA 0.560 4.880 4.320 -0.001 0.000 0.268 143 K C -0.627 175.970 176.600 -0.005 0.000 1.111 143 K CA -0.181 56.143 56.287 0.061 0.000 0.955 143 K CB 1.224 33.750 32.500 0.043 0.000 1.406 143 K HN 0.792 nan 8.250 nan 0.000 0.427 144 V N 2.356 122.221 119.914 -0.082 0.000 3.077 144 V HA 0.256 4.376 4.120 -0.001 0.000 0.299 144 V C -1.844 174.148 176.094 -0.170 0.000 1.276 144 V CA -0.968 61.184 62.300 -0.246 0.000 0.993 144 V CB 2.496 33.929 31.823 -0.650 0.000 1.076 144 V HN 0.701 nan 8.190 nan 0.000 0.434 145 N N 5.806 124.394 118.700 -0.185 0.000 2.446 145 N HA 0.481 5.221 4.740 -0.001 0.000 0.265 145 N C -1.275 174.005 175.510 -0.383 0.000 0.975 145 N CA -0.486 52.446 53.050 -0.198 0.000 0.928 145 N CB 1.045 39.467 38.487 -0.108 0.000 1.160 145 N HN 0.539 nan 8.380 nan 0.000 0.495 146 I N 4.248 124.624 120.570 -0.322 0.000 2.339 146 I HA 0.186 4.356 4.170 -0.001 0.000 0.290 146 I C 0.951 176.884 176.117 -0.305 0.000 0.994 146 I CA -0.398 60.681 61.300 -0.369 0.000 1.191 146 I CB 0.926 38.778 38.000 -0.248 0.000 1.343 146 I HN 0.678 nan 8.210 nan 0.000 0.458 147 H N 3.069 122.054 119.070 -0.142 0.000 2.431 147 H HA 0.104 4.660 4.556 -0.001 0.000 0.295 147 H C 0.438 175.734 175.328 -0.053 0.000 1.038 147 H CA 0.443 56.440 56.048 -0.086 0.000 1.360 147 H CB 0.519 30.223 29.762 -0.097 0.000 1.433 147 H HN 0.657 nan 8.280 nan 0.000 0.536 148 S N 0.089 115.776 115.700 -0.022 0.000 2.537 148 S HA 0.495 4.964 4.470 -0.001 0.000 0.271 148 S C -1.283 173.185 174.600 -0.220 0.000 1.148 148 S CA -1.026 57.102 58.200 -0.120 0.000 0.868 148 S CB 1.750 64.914 63.200 -0.061 0.000 1.115 148 S HN 0.137 nan 8.310 nan 0.000 0.461 149 I N 1.485 121.865 120.570 -0.317 0.000 2.466 149 I HA 0.722 4.891 4.170 -0.001 0.000 0.289 149 I C 0.376 176.235 176.117 -0.430 0.000 1.026 149 I CA -0.558 60.509 61.300 -0.388 0.000 1.078 149 I CB 2.104 39.846 38.000 -0.429 0.000 1.249 149 I HN 0.968 nan 8.210 nan 0.000 0.429 150 G N 4.976 113.465 108.800 -0.518 0.000 2.563 150 G HA2 0.807 4.766 3.960 -0.001 0.000 0.302 150 G HA3 0.807 4.766 3.960 -0.001 0.000 0.302 150 G C -1.569 172.942 174.900 -0.648 0.000 1.301 150 G CA -0.388 44.466 45.100 -0.409 0.000 0.965 150 G HN 0.303 nan 8.290 nan 0.000 0.480 151 F N -0.008 119.833 119.950 -0.181 0.000 2.563 151 F HA 0.702 5.229 4.527 -0.001 0.000 0.316 151 F C 0.386 175.935 175.800 -0.419 0.000 1.076 151 F CA -0.882 56.895 58.000 -0.373 0.000 0.921 151 F CB 2.980 41.688 39.000 -0.487 0.000 1.209 151 F HN 0.427 nan 8.300 nan 0.000 0.462 152 S N 2.993 118.483 115.700 -0.350 0.000 2.707 152 S HA 0.731 5.200 4.470 -0.001 0.000 0.303 152 S C -1.165 173.221 174.600 -0.357 0.000 1.132 152 S CA -0.398 57.651 58.200 -0.252 0.000 1.046 152 S CB 0.050 63.188 63.200 -0.103 0.000 1.004 152 S HN 0.393 nan 8.310 nan 0.000 0.483 153 F N 0.000 120.012 119.950 0.104 0.000 2.286 153 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 153 F CA 0.000 58.046 58.000 0.077 0.000 1.383 153 F CB 0.000 39.032 39.000 0.054 0.000 1.145 153 F HN 0.000 nan 8.300 nan 0.000 0.574